NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
568800 |
2m3t   |
17576 | cing | 1-original | 2 | XPLOR/CNS | distance | NOE | ambi |
ASSI {0} ( resid 10 and name HD# ) (( resid 12 and name HA )) 3.06 1.36 4.23 peak 1676 weight 1.00000E+00 volume 4.14735E+05 ppm1 6.540 ppm2 4.704 !2
ASSI {1} ( resid 11 and name HD# ) (( resid 21 and name HN )) 3.468 1.668 1.668 peak 2400 weight 1.00000E+00 volume 1.49470E+05 ppm1 6.748 ppm2 8.932
ASSI {2} (( resid 16 and name HZ )) (( resid 15 and name HN )) 3.086 1.386 3.476 peak 2007 weight 1.00000E+00 volume 2.01423E+05 ppm1 6.905 ppm2 9.263 !2
ASSI {3} (( resid 16 and name HZ )) (( resid 15 and name HA )) 3.208 1.408 1.408 peak 2015 weight 1.00000E+00 volume 1.59591E+05 ppm1 6.908 ppm2 3.179
ASSI {4} (( resid 16 and name HZ )) (( resid 16 and name HN )) 3.345 1.645 2.485 peak 2006 weight 1.00000E+00 volume 1.11490E+05 ppm1 6.908 ppm2 8.002 !1
ASSI {5} (( resid 16 and name HZ )) (( resid 68 and name HA )) 3.03 1.231 1.231 peak 2013 weight 1.00000E+00 volume 2.52832E+05 ppm1 6.906 ppm2 3.688
ASSI {6} ( resid 16 and name HD# ) (( resid 16 and name HA )) 2.979 1.179 1.179 peak 2662 weight 1.00000E+00 volume 5.39192E+05 ppm1 6.774 ppm2 2.840
ASSI {7} ( resid 16 and name HE# ) (( resid 66 and name HA )) 3.27 1.47 1.47 peak 2864 weight 1.00000E+00 volume 2.85741E+05 ppm1 7.280 ppm2 4.821
ASSI {8} ( resid 21 and name HE# ) (( resid 33 and name HN )) 3.505 1.805 2.725 peak 1934 weight 1.00000E+00 volume 1.48777E+05 ppm1 6.340 ppm2 7.265 !1
ASSI {9} ( resid 33 and name HD# ) (( resid 22 and name HN )) 3.549 1.849 3.959 peak 1516 weight 1.00000E+00 volume 1.48316E+05 ppm1 6.757 ppm2 7.548 !3
ASSI {10} (( resid 47 and name HH2 )) (( resid 24 and name HN )) 3.202 1.502 2.091 peak 1895 weight 1.00000E+00 volume 1.55533E+05 ppm1 6.659 ppm2 8.546 !1
ASSI {11} (( resid 47 and name HH2 )) (( resid 24 and name HA )) 3.103 1.302 1.302 peak 1897 weight 1.00000E+00 volume 1.92940E+05 ppm1 6.663 ppm2 5.292
ASSI {12} (( resid 55 and name HZ )) (( resid 28 and name HA )) 2.963 1.263 1.793 peak 1567 weight 1.00000E+00 volume 3.05549E+05 ppm1 7.184 ppm2 3.676 !1
ASSI {13} ( resid 55 and name HE# ) (( resid 28 and name HA )) 3.351 1.55 1.55 peak 2779 weight 1.00000E+00 volume 1.97468E+05 ppm1 7.402 ppm2 3.666
ASSI {14} (( resid 30 and name HA )) ( resid 33 and name HD# ) 2.814 1.014 1.014 peak 1519 weight 1.00000E+00 volume 9.82621E+05 ppm1 6.755 ppm2 5.067
ASSI {15} ( resid 30 and name HD# ) (( resid 49 and name HA )) 3.566 1.866 4.076 peak 2372 weight 1.00000E+00 volume 1.38372E+05 ppm1 6.870 ppm2 5.348 !3
ASSI {16} (( resid 31 and name HA )) ( resid 33 and name HD# ) 3.443 1.743 3.003 peak 1520 weight 1.00000E+00 volume 1.74436E+05 ppm1 6.757 ppm2 4.847 !1
ASSI {17} (( resid 31 and name HD2 )) (( resid 35 and name HA )) 3.301 1.501 1.501 peak 2538 weight 1.00000E+00 volume 1.30107E+05 ppm1 7.121 ppm2 4.478
ASSI {18} (( resid 31 and name HD2 )) (( resid 32 and name HA )) 2.74 0.94 0.94 peak 2540 weight 1.00000E+00 volume 5.74226E+05 ppm1 7.127 ppm2 3.652
ASSI {19} ( resid 33 and name HD# ) (( resid 33 and name HA )) 2.859 1.059 1.059 peak 1521 weight 1.00000E+00 volume 8.55637E+05 ppm1 6.755 ppm2 4.428
ASSI {20} ( resid 70 and name HD# ) (( resid 38 and name HA )) 3.093 1.293 1.293 peak 1828 weight 1.00000E+00 volume 4.14845E+05 ppm1 6.591 ppm2 5.277
ASSI {21} ( resid 70 and name HE# ) (( resid 38 and name HA )) 3.287 1.587 2.337 peak 2268 weight 1.00000E+00 volume 2.56228E+05 ppm1 6.519 ppm2 5.309 !1
ASSI {22} ( resid 67 and name HE# ) (( resid 42 and name HN )) 2.649 0.949 1.59 peak 2626 weight 1.00000E+00 volume 1.60301E+06 ppm1 6.854 ppm2 9.323 !1
ASSI {23} (( resid 47 and name HZ2 )) (( resid 43 and name HN )) 3.079 1.379 4.059 peak 2062 weight 1.00000E+00 volume 2.31340E+05 ppm1 6.955 ppm2 8.540 !3
ASSI {24} (( resid 47 and name HD1 )) (( resid 46 and name HA )) 2.947 1.147 1.147 peak 2673 weight 1.00000E+00 volume 3.12054E+05 ppm1 6.966 ppm2 4.853
ASSI {25} (( resid 47 and name HE3 )) (( resid 83 and name HA )) 3.2 1.401 1.401 peak 1492 weight 1.00000E+00 volume 1.60918E+05 ppm1 7.195 ppm2 6.458
ASSI {26} (( resid 47 and name HZ2 )) (( resid 7 and name HA )) 2.819 1.019 1.019 peak 2066 weight 1.00000E+00 volume 4.76910E+05 ppm1 6.958 ppm2 5.011
ASSI {27} (( resid 47 and name HZ2 )) (( resid 6 and name HA )) 3.288 1.588 2.148 peak 2067 weight 1.00000E+00 volume 1.30665E+05 ppm1 6.958 ppm2 4.528 !1
ASSI {28} (( resid 47 and name HD1 )) (( resid 63 and name HA )) 3.21 1.51 2.42 peak 2672 weight 1.00000E+00 volume 1.63949E+05 ppm1 6.961 ppm2 5.069 !1
ASSI {29} (( resid 87 and name HE1 )) (( resid 47 and name HA )) 2.566 0.866 6.316 peak 2711 weight 1.00000E+00 volume 1.28937E+06 ppm1 8.490 ppm2 4.808 !2
ASSI {30} (( resid 47 and name HH2 )) (( resid 85 and name HA )) 3.283 1.483 1.483 peak 3068 weight 1.00000E+00 volume 1.24215E+05 ppm1 6.673 ppm2 3.226
ASSI {31} (( resid 55 and name HZ )) (( resid 84 and name HA )) 3.319 1.619 3.108 peak 1566 weight 1.00000E+00 volume 1.20660E+05 ppm1 7.186 ppm2 4.944 !2
ASSI {32} ( resid 55 and name HE# ) (( resid 84 and name HA )) 3.62 1.82 1.82 peak 2777 weight 1.00000E+00 volume 1.17477E+05 ppm1 7.394 ppm2 4.948
ASSI {33} ( resid 58 and name HD# ) (( resid 58 and name HN )) 3.16 1.36 1.36 peak 2142 weight 1.00000E+00 volume 3.36678E+05 ppm1 7.223 ppm2 8.290
ASSI {34} ( resid 58 and name HD# ) (( resid 58 and name HA )) 2.875 1.075 1.075 peak 2148 weight 1.00000E+00 volume 7.82934E+05 ppm1 7.224 ppm2 4.222
ASSI {35} ( resid 58 and name HE# ) (( resid 58 and name HA )) 3.115 1.415 2.175 peak 2427 weight 1.00000E+00 volume 3.48587E+05 ppm1 6.828 ppm2 4.220 !1
ASSI {36} ( resid 67 and name HE# ) (( resid 62 and name HA )) 3.112 1.412 1.822 peak 2629 weight 1.00000E+00 volume 3.84902E+05 ppm1 6.852 ppm2 5.025 !1
ASSI {37} ( resid 67 and name HE# ) (( resid 67 and name HN )) 2.671 0.971 2.221 peak 2625 weight 1.00000E+00 volume 1.46827E+06 ppm1 6.852 ppm2 9.258 !1
ASSI {38} ( resid 67 and name HE# ) (( resid 73 and name HA )) 3.228 1.428 1.428 peak 2628 weight 1.00000E+00 volume 2.82785E+05 ppm1 6.854 ppm2 5.318
ASSI {39} ( resid 70 and name HD# ) (( resid 69 and name HA )) 3.144 1.344 1.344 peak 1829 weight 1.00000E+00 volume 3.45247E+05 ppm1 6.591 ppm2 5.353
ASSI {40} ( resid 70 and name HD# ) (( resid 74 and name HN )) 3.187 1.487 3.387 peak 1821 weight 1.00000E+00 volume 3.14385E+05 ppm1 6.591 ppm2 7.634 !2
ASSI {41} ( resid 70 and name HD# ) (( resid 70 and name HN )) 3.065 1.365 2.345 peak 1823 weight 1.00000E+00 volume 4.32400E+05 ppm1 6.591 ppm2 8.420 !2
ASSI {42} ( resid 70 and name HD# ) (( resid 78 and name HA )) 3.196 1.396 1.396 peak 1830 weight 1.00000E+00 volume 3.16887E+05 ppm1 6.591 ppm2 4.627
ASSI {43} ( resid 70 and name HE# ) (( resid 73 and name HN )) 3.202 1.502 4.112 peak 2260 weight 1.00000E+00 volume 3.18266E+05 ppm1 6.520 ppm2 7.259 !2
ASSI {44} ( resid 70 and name HE# ) (( resid 70 and name HN )) 3.299 1.499 1.499 peak 2265 weight 1.00000E+00 volume 2.29367E+05 ppm1 6.517 ppm2 8.429
ASSI {45} ( resid 70 and name HE# ) (( resid 78 and name HA )) 3.227 1.527 2.847 peak 2270 weight 1.00000E+00 volume 3.09028E+05 ppm1 6.520 ppm2 4.634 !2
ASSI {46} (( resid 73 and name HZ2 )) (( resid 78 and name HA )) 3.342 1.542 1.542 peak 2506 weight 1.00000E+00 volume 1.07826E+05 ppm1 7.299 ppm2 4.606
ASSI {47} (( resid 73 and name HH2 )) (( resid 80 and name HA )) 3.058 1.358 3.938 peak 2574 weight 1.00000E+00 volume 2.23201E+05 ppm1 6.670 ppm2 4.998 !2
ASSI {48} (( resid 87 and name HD2 )) (( resid 87 and name HN )) 2.875 1.175 1.905 peak 2446 weight 1.00000E+00 volume 4.04007E+05 ppm1 7.179 ppm2 8.652 !1
ASSI {49} (( resid 87 and name HD2 )) (( resid 87 and name HA )) 3.024 1.324 1.764 peak 2448 weight 1.00000E+00 volume 2.44149E+05 ppm1 7.179 ppm2 4.663 !1
ASSI {50} ( resid 94 and name HD# ) (( resid 96 and name HN )) 3.285 1.585 2.556 peak 1971 weight 1.00000E+00 volume 2.38917E+05 ppm1 6.646 ppm2 9.035 !1
ASSI {51} ( resid 94 and name HD# ) (( resid 95 and name HN )) 3.388 1.588 1.588 peak 1972 weight 1.00000E+00 volume 1.75141E+05 ppm1 6.645 ppm2 9.125
ASSI {52} ( resid 94 and name HE# ) (( resid 95 and name HN )) 3.559 1.759 1.759 peak 2106 weight 1.00000E+00 volume 1.16385E+05 ppm1 6.833 ppm2 9.119
ASSI {53} ( resid 94 and name HE# ) (( resid 96 and name HN )) 3.489 1.789 2.718 peak 2107 weight 1.00000E+00 volume 1.53361E+05 ppm1 6.832 ppm2 9.038 !1
ASSI {54} ( resid 94 and name HE# ) (( resid 95 and name HA )) 3.507 1.807 2.537 peak 2112 weight 1.00000E+00 volume 1.56990E+05 ppm1 6.834 ppm2 5.019 !1
ASSI {55} (( resid 128 and name HD2 )) (( resid 100 and name HA )) 2.806 1.106 5.106 peak 1646 weight 1.00000E+00 volume 4.69481E+05 ppm1 7.244 ppm2 4.342 !3
ASSI {56} ( resid 109 and name HD# ) (( resid 99 and name HA )) 3.496 1.796 2.636 peak 1702 weight 1.00000E+00 volume 1.41891E+05 ppm1 7.001 ppm2 5.475 !1
ASSI {57} ( resid 109 and name HE# ) (( resid 122 and name HN )) 3.442 1.742 2.382 peak 2077 weight 1.00000E+00 volume 1.88537E+05 ppm1 6.943 ppm2 7.854 !1
ASSI {58} ( resid 109 and name HD# ) (( resid 110 and name HN )) 3.149 1.349 1.349 peak 2952 weight 1.00000E+00 volume 3.42409E+05 ppm1 7.006 ppm2 8.808
ASSI {59} (( resid 109 and name HA )) ( resid 109 and name HD# ) 2.829 1.029 1.029 peak 2958 weight 1.00000E+00 volume 9.27021E+05 ppm1 7.008 ppm2 4.597
ASSI {60} ( resid 109 and name HE# ) (( resid 109 and name HA )) 3.125 1.325 1.325 peak 3145 weight 1.00000E+00 volume 3.87950E+05 ppm1 6.945 ppm2 4.605
ASSI {61} (( resid 109 and name HA )) ( resid 122 and name HD# ) 3.434 1.635 1.635 peak 3402 weight 1.00000E+00 volume 1.78673E+05 ppm1 6.596 ppm2 4.579
ASSI {62} (( resid 137 and name HH2 )) (( resid 111 and name HA )) 2.983 1.283 4.983 peak 1405 weight 1.00000E+00 volume 2.86646E+05 ppm1 6.913 ppm2 5.216 !4
ASSI {63} (( resid 122 and name HZ )) (( resid 111 and name HA )) 3.187 1.487 2.567 peak 1449 weight 1.00000E+00 volume 1.52173E+05 ppm1 7.166 ppm2 5.228 !1
ASSI {64} ( resid 94 and name HE# ) (( resid 114 and name HA )) 3.056 1.256 1.256 peak 2111 weight 1.00000E+00 volume 4.51659E+05 ppm1 6.835 ppm2 4.804
ASSI {65} ( resid 145 and name HE# ) (( resid 114 and name HA )) 3.116 1.316 1.316 peak 2984 weight 1.00000E+00 volume 3.88610E+05 ppm1 6.719 ppm2 4.807
ASSI {66} (( resid 137 and name HH2 )) (( resid 115 and name HN )) 3.243 1.543 3.863 peak 1401 weight 1.00000E+00 volume 1.34757E+05 ppm1 6.910 ppm2 8.986 !3
ASSI {67} ( resid 173 and name HE# ) (( resid 115 and name HA )) 3.569 1.769 1.769 peak 1430 weight 1.00000E+00 volume 1.28019E+05 ppm1 7.254 ppm2 4.935
ASSI {68} (( resid 123 and name HE1 )) (( resid 120 and name HA )) 2.941 1.141 1.141 peak 1596 weight 1.00000E+00 volume 3.56168E+05 ppm1 8.541 ppm2 3.888
ASSI {69} ( resid 122 and name HE# ) (( resid 122 and name HN )) 3.699 1.899 1.899 peak 1768 weight 1.00000E+00 volume 8.78975E+04 ppm1 7.348 ppm2 7.824
ASSI {70} (( resid 123 and name HE1 )) (( resid 123 and name HA )) 2.499 0.799 1.869 peak 1595 weight 1.00000E+00 volume 1.59650E+06 ppm1 8.540 ppm2 4.812 !1
ASSI {71} (( resid 128 and name HE1 )) (( resid 124 and name HA )) 2.733 1.033 4.924 peak 2041 weight 1.00000E+00 volume 6.44868E+05 ppm1 8.566 ppm2 4.807 !3
ASSI {72} (( resid 128 and name HE1 )) (( resid 127 and name HN )) 3.293 1.593 2.344 peak 2036 weight 1.00000E+00 volume 1.12918E+05 ppm1 8.564 ppm2 8.126 !1
ASSI {73} (( resid 128 and name HD2 )) (( resid 129 and name HN )) 2.856 1.156 4.125 peak 1635 weight 1.00000E+00 volume 4.43645E+05 ppm1 7.247 ppm2 8.004 !3
ASSI {74} (( resid 128 and name HD2 )) (( resid 128 and name HA )) 2.676 0.876 0.876 peak 1642 weight 1.00000E+00 volume 7.10327E+05 ppm1 7.250 ppm2 4.746
ASSI {75} (( resid 128 and name HD2 )) (( resid 129 and name HA )) 2.96 1.26 4.87 peak 1644 weight 1.00000E+00 volume 3.24050E+05 ppm1 7.247 ppm2 4.623 !2
ASSI {76} (( resid 163 and name HH2 )) (( resid 129 and name HN )) 3.247 1.446 1.446 peak 1878 weight 1.00000E+00 volume 1.41399E+05 ppm1 6.504 ppm2 7.996
ASSI {77} (( resid 163 and name HH2 )) (( resid 129 and name HA )) 2.962 1.162 1.162 peak 1883 weight 1.00000E+00 volume 2.94345E+05 ppm1 6.514 ppm2 4.635
ASSI {78} (( resid 163 and name HZ3 )) (( resid 129 and name HN )) 3.276 1.476 1.476 peak 1956 weight 1.00000E+00 volume 1.60940E+05 ppm1 6.479 ppm2 7.997
ASSI {79} (( resid 163 and name HZ2 )) (( resid 129 and name HA )) 3.03 1.33 2.47 peak 2743 weight 1.00000E+00 volume 2.49514E+05 ppm1 7.286 ppm2 4.614 !1
ASSI {80} (( resid 137 and name HD1 )) (( resid 136 and name HA )) 2.907 1.207 5.087 peak 2217 weight 1.00000E+00 volume 3.48826E+05 ppm1 6.898 ppm2 4.770 !3
ASSI {81} (( resid 137 and name HH2 )) (( resid 95 and name HA )) 3.163 1.363 1.363 peak 1406 weight 1.00000E+00 volume 1.96486E+05 ppm1 6.917 ppm2 4.998
ASSI {82} (( resid 137 and name HZ3 )) (( resid 174 and name HA )) 3.312 1.612 4.772 peak 1757 weight 1.00000E+00 volume 1.08676E+05 ppm1 7.311 ppm2 5.244 !3
ASSI {83} ( resid 94 and name HD# ) (( resid 137 and name HA )) 3.49 1.79 2.74 peak 1975 weight 1.00000E+00 volume 1.55404E+05 ppm1 6.651 ppm2 5.343 !2
ASSI {84} (( resid 137 and name HZ2 )) (( resid 95 and name HA )) 2.849 1.149 3.949 peak 2721 weight 1.00000E+00 volume 4.30419E+05 ppm1 7.073 ppm2 5.012 !3
ASSI {85} (( resid 137 and name HZ2 )) (( resid 96 and name HA )) 3.068 1.368 2.908 peak 2722 weight 1.00000E+00 volume 2.28694E+05 ppm1 7.076 ppm2 4.505 !1
ASSI {86} ( resid 150 and name HE# ) (( resid 140 and name HA )) 3.663 1.963 2.413 peak 2238 weight 1.00000E+00 volume 1.08452E+05 ppm1 6.713 ppm2 5.778 !1
ASSI {87} ( resid 145 and name HD# ) (( resid 146 and name HN )) 3.433 1.633 1.633 peak 2296 weight 1.00000E+00 volume 1.72255E+05 ppm1 6.701 ppm2 6.148
ASSI {88} ( resid 145 and name HD# ) (( resid 172 and name HA )) 3.41 1.71 3.541 peak 2298 weight 1.00000E+00 volume 1.79140E+05 ppm1 6.697 ppm2 4.578 !2
ASSI {89} ( resid 145 and name HD# ) (( resid 145 and name HA )) 3.025 1.225 1.225 peak 2306 weight 1.00000E+00 volume 4.42924E+05 ppm1 6.692 ppm2 2.818
ASSI {90} ( resid 145 and name HE# ) (( resid 173 and name HN )) 2.928 1.128 1.128 peak 2978 weight 1.00000E+00 volume 6.27705E+05 ppm1 6.720 ppm2 8.931
ASSI {91} ( resid 145 and name HE# ) (( resid 145 and name HA )) 3.199 1.399 1.399 peak 2989 weight 1.00000E+00 volume 2.91575E+05 ppm1 6.722 ppm2 2.815
ASSI {92} ( resid 58 and name HE# ) (( resid 148 and name HN )) 3.366 1.666 3.276 peak 2421 weight 1.00000E+00 volume 1.91482E+05 ppm1 6.825 ppm2 8.611 !3
ASSI {93} ( resid 58 and name HE# ) (( resid 148 and name HA )) 3.362 1.662 3.122 peak 2428 weight 1.00000E+00 volume 1.80539E+05 ppm1 6.829 ppm2 4.071 !2
ASSI {94} ( resid 150 and name HE# ) (( resid 165 and name HN )) 2.961 1.261 2.141 peak 2230 weight 1.00000E+00 volume 5.70672E+05 ppm1 6.711 ppm2 7.100 !1
ASSI {95} ( resid 150 and name HE# ) (( resid 163 and name HN )) 3.182 1.482 4.322 peak 2232 weight 1.00000E+00 volume 3.17997E+05 ppm1 6.716 ppm2 7.589 !3
ASSI {96} ( resid 150 and name HE# ) (( resid 150 and name HN )) 3.209 1.509 3.569 peak 2234 weight 1.00000E+00 volume 2.75224E+05 ppm1 6.714 ppm2 8.738 !2
ASSI {97} (( resid 163 and name HZ2 )) (( resid 160 and name HA )) 2.832 1.032 1.032 peak 2747 weight 1.00000E+00 volume 4.34988E+05 ppm1 7.291 ppm2 1.065
ASSI {98} (( resid 163 and name HD1 )) (( resid 166 and name HN )) 3.314 1.614 2.814 peak 1850 weight 1.00000E+00 volume 1.19795E+05 ppm1 6.212 ppm2 8.696 !2
ASSI {99} (( resid 163 and name HD1 )) (( resid 166 and name HA )) 3.364 1.664 4.133 peak 1855 weight 1.00000E+00 volume 1.05573E+05 ppm1 6.197 ppm2 4.211 !2
ASSI {100} (( resid 163 and name HE3 )) (( resid 163 and name HA )) 3.229 1.429 1.429 peak 2030 weight 1.00000E+00 volume 1.54222E+05 ppm1 7.100 ppm2 5.318
ASSI {101} (( resid 163 and name HZ2 )) (( resid 169 and name HN )) 3.202 1.502 2.412 peak 2734 weight 1.00000E+00 volume 1.51510E+05 ppm1 7.288 ppm2 7.457 !1
ASSI {102} (( resid 163 and name HZ2 )) (( resid 165 and name HN )) 3.03 1.33 2.97 peak 2735 weight 1.00000E+00 volume 2.52624E+05 ppm1 7.291 ppm2 7.120 !2
ASSI {103} ( resid 173 and name HD# ) (( resid 173 and name HA )) 3.412 1.612 1.612 peak 2548 weight 1.00000E+00 volume 1.70065E+05 ppm1 6.988 ppm2 6.353
ASSI {104} ( resid 94 and name HD# ) (( resid 175 and name HA )) 3.264 1.465 1.465 peak 1983 weight 1.00000E+00 volume 2.64555E+05 ppm1 6.640 ppm2 3.568
ASSI {105} ( resid 94 and name HE# ) (( resid 175 and name HA )) 3.194 1.394 1.394 peak 2117 weight 1.00000E+00 volume 3.07565E+05 ppm1 6.838 ppm2 3.560
ASSI {106} ( resid 94 and name HD# ) (( resid 176 and name HN )) 3.494 1.694 1.694 peak 1968 weight 1.00000E+00 volume 1.48131E+05 ppm1 6.643 ppm2 7.875
!ASSI {107} ( resid 70 and name HE# ) (( resid 74 and name HN )) 3.349 1.649 4.949 peak 2262 weight 1.00000E+00 volume 2.20934E+05 ppm1 6.516 ppm2 7.656 !3
!ASSI {108} ( resid 150 and name HE# ) (( resid 142 and name HA )) 3.369 1.669 5.188 peak 2239 weight 1.00000E+00 volume 2.10193E+05 ppm1 6.723 ppm2 4.981 !3
!ASSI {109} (( resid 163 and name HH2 )) (( resid 170 and name HA )) 3.272 1.572 5.022 peak 1884 weight 1.00000E+00 volume 1.40566E+05 ppm1 6.502 ppm2 4.458 !2
ASSI {0} ( resid 6 and name HG2#) (( resid 87 and name HE1 )) 3.498 1.798 2.218 peak 1421 weight 1.00000E+00 volume 2.94797E+05 ppm1 8.491 ppm2 1.006 !1
ASSI {1} ( resid 10 and name HE# ) ( resid 33 and name HD# ) 3.357 1.657 4.977 peak 1514 weight 1.00000E+00 volume 4.32146E+05 ppm1 6.755 ppm2 7.038 !4
ASSI {2} ( resid 10 and name HE# ) ( resid 30 and name HE# ) 3.72 1.919 1.919 peak 2165 weight 1.00000E+00 volume 2.03187E+05 ppm1 6.381 ppm2 7.042
ASSI {3} (( resid 10 and name HZ )) (( resid 62 and name HB1 )) 3.112 1.412 4.142 peak 2386 weight 1.00000E+00 volume 2.19792E+05 ppm1 6.851 ppm2 1.409 !2
ASSI {4} ( resid 10 and name HE# ) (( resid 10 and name HB1 )) 3.035 1.335 1.655 peak 2463 weight 1.00000E+00 volume 4.81940E+05 ppm1 7.064 ppm2 3.165 !1
ASSI {5} ( resid 11 and name HE# ) (( resid 16 and name HZ )) 3.205 1.505 4.005 peak 2003 weight 1.00000E+00 volume 3.31469E+05 ppm1 6.898 ppm2 7.069 !1
ASSI {6} ( resid 11 and name HD# ) ( resid 16 and name HE# ) 3.789 1.989 1.989 peak 2397 weight 1.00000E+00 volume 1.44316E+05 ppm1 6.755 ppm2 7.254
ASSI {7} ( resid 11 and name HD# ) (( resid 11 and name HB1 )) 3.156 1.356 1.356 peak 2408 weight 1.00000E+00 volume 3.43056E+05 ppm1 6.747 ppm2 3.394
ASSI {8} ( resid 11 and name HD# ) (( resid 20 and name HD1 )) 3.376 1.676 2.146 peak 2410 weight 1.00000E+00 volume 2.03070E+05 ppm1 6.753 ppm2 2.990 !1
ASSI {9} ( resid 11 and name HD# ) (( resid 40 and name HG12)) 3.314 1.514 1.514 peak 2413 weight 1.00000E+00 volume 2.25624E+05 ppm1 6.748 ppm2 1.405
ASSI {10} ( resid 16 and name HE# ) (( resid 15 and name HB1 )) 3.27 1.47 1.47 peak 1553 weight 1.00000E+00 volume 2.54696E+05 ppm1 7.275 ppm2 2.827
ASSI {11} (( resid 16 and name HZ )) (( resid 15 and name HB1 )) 3.294 1.594 3.384 peak 2017 weight 1.00000E+00 volume 1.25459E+05 ppm1 6.905 ppm2 2.829 !2
ASSI {12} ( resid 16 and name HE# ) (( resid 39 and name HB1 )) 3.032 1.232 1.232 peak 1549 weight 1.00000E+00 volume 5.42254E+05 ppm1 7.277 ppm2 3.844
ASSI {13} (( resid 16 and name HB2 )) ( resid 16 and name HE# ) 3.123 1.323 1.323 peak 1552 weight 1.00000E+00 volume 4.14520E+05 ppm1 7.276 ppm2 2.967
ASSI {14} ( resid 16 and name HE# ) (( resid 41 and name HG1 )) 3.189 1.389 1.389 peak 1559 weight 1.00000E+00 volume 3.29246E+05 ppm1 7.278 ppm2 1.294
ASSI {15} ( resid 16 and name HD# ) (( resid 16 and name HZ )) 2.985 1.185 1.185 peak 2002 weight 1.00000E+00 volume 5.37144E+05 ppm1 6.907 ppm2 6.776
ASSI {16} ( resid 16 and name HE# ) (( resid 16 and name HZ )) 2.631 0.8305 0.8305 peak 2004 weight 1.00000E+00 volume 1.69306E+06 ppm1 6.904 ppm2 7.264
ASSI {17} (( resid 16 and name HZ )) (( resid 39 and name HB2 )) 3.283 1.583 2.803 peak 2011 weight 1.00000E+00 volume 1.29324E+05 ppm1 6.905 ppm2 4.304 !1
ASSI {18} (( resid 16 and name HZ )) (( resid 39 and name HB1 )) 2.814 1.114 2.844 peak 2012 weight 1.00000E+00 volume 4.85233E+05 ppm1 6.908 ppm2 3.847 !1
ASSI {19} (( resid 16 and name HB2 )) (( resid 16 and name HZ )) 3.288 1.588 2.598 peak 2016 weight 1.00000E+00 volume 1.34330E+05 ppm1 6.904 ppm2 2.981 !1
ASSI {20} (( resid 16 and name HZ )) (( resid 68 and name HG1 )) 2.806 1.106 1.526 peak 2020 weight 1.00000E+00 volume 4.52391E+05 ppm1 6.905 ppm2 2.189 !1
ASSI {21} (( resid 16 and name HZ )) (( resid 41 and name HE1 )) 3.116 1.316 1.316 peak 2021 weight 1.00000E+00 volume 1.73696E+05 ppm1 6.890 ppm2 1.698
ASSI {22} ( resid 21 and name HE# ) (( resid 19 and name HG1 )) 3.147 1.447 6.397 peak 1952 weight 1.00000E+00 volume 3.77173E+05 ppm1 6.335 ppm2 1.942 !2
ASSI {23} ( resid 21 and name HE# ) ( resid 33 and name HD# ) 3.279 1.479 1.479 peak 1931 weight 1.00000E+00 volume 4.80918E+05 ppm1 6.339 ppm2 6.756
ASSI {24} ( resid 21 and name HE# ) ( resid 27 and name HB# ) 3.389 1.589 1.589 peak 1944 weight 1.00000E+00 volume 2.29042E+05 ppm1 6.329 ppm2 3.450
ASSI {25} ( resid 21 and name HE# ) (( resid 30 and name HB1 )) 3.266 1.466 1.466 peak 1947 weight 1.00000E+00 volume 2.56797E+05 ppm1 6.337 ppm2 2.917
ASSI {26} ( resid 21 and name HE# ) (( resid 21 and name HB1 )) 3.168 1.368 1.368 peak 1949 weight 1.00000E+00 volume 3.39606E+05 ppm1 6.339 ppm2 2.791
ASSI {27} ( resid 21 and name HE# ) (( resid 23 and name HB1 )) 3.087 1.287 1.287 peak 1950 weight 1.00000E+00 volume 4.22306E+05 ppm1 6.336 ppm2 2.446
ASSI {28} (( resid 23 and name HB1 )) ( resid 33 and name HD# ) 3.405 1.705 4.356 peak 1531 weight 1.00000E+00 volume 1.96879E+05 ppm1 6.756 ppm2 2.446 !2
ASSI {29} (( resid 55 and name HZ )) ( resid 26 and name HB# ) 2.911 1.211 3.661 peak 1569 weight 1.00000E+00 volume 3.54667E+05 ppm1 7.185 ppm2 2.887 !2
ASSI {30} ( resid 33 and name HD# ) ( resid 27 and name HB# ) 3.417 1.717 3.147 peak 1524 weight 1.00000E+00 volume 1.78877E+05 ppm1 6.749 ppm2 3.437 !2
ASSI {31} (( resid 55 and name HZ )) ( resid 28 and name HB# ) 3.058 1.258 1.258 peak 1573 weight 1.00000E+00 volume 7.29534E+05 ppm1 7.186 ppm2 1.388
ASSI {32} ( resid 55 and name HE# ) ( resid 28 and name HB# ) 3.448 1.648 1.648 peak 2786 weight 1.00000E+00 volume 4.75014E+05 ppm1 7.398 ppm2 1.378
ASSI {33} ( resid 30 and name HD# ) (( resid 29 and name HB1 )) 3.333 1.633 3.624 peak 2379 weight 1.00000E+00 volume 2.12123E+05 ppm1 6.856 ppm2 3.018 !1
ASSI {34} ( resid 30 and name HD# ) ( resid 33 and name HD# ) 2.49 0.79 1.67 peak 1510 weight 1.00000E+00 volume 4.72395E+06 ppm1 6.756 ppm2 6.856 !1
ASSI {35} ( resid 30 and name HE# ) ( resid 33 and name HD# ) 3.49 1.79 2.93 peak 1511 weight 1.00000E+00 volume 2.94312E+05 ppm1 6.752 ppm2 6.363 !2
ASSI {36} (( resid 30 and name HB1 )) ( resid 33 and name HD# ) 2.897 1.097 1.097 peak 1527 weight 1.00000E+00 volume 7.59033E+05 ppm1 6.757 ppm2 2.922
ASSI {37} ( resid 30 and name HE# ) (( resid 30 and name HZ )) 2.817 1.017 1.017 peak 1577 weight 1.00000E+00 volume 9.61953E+05 ppm1 5.785 ppm2 6.386
ASSI {38} (( resid 40 and name HG12)) (( resid 30 and name HZ )) 3.056 1.356 2.826 peak 1584 weight 1.00000E+00 volume 2.35200E+05 ppm1 5.779 ppm2 1.370 !1
ASSI {39} ( resid 49 and name HG1#) (( resid 30 and name HZ )) 3.718 2.018 3.788 peak 1585 weight 1.00000E+00 volume 1.47677E+05 ppm1 5.787 ppm2 1.088 !2
ASSI {40} (( resid 30 and name HZ )) ( resid 40 and name HG2#) 3.898 2.198 2.948 peak 1588 weight 1.00000E+00 volume 9.76520E+04 ppm1 5.781 ppm2 0.234 !1
ASSI {41} ( resid 30 and name HE# ) ( resid 34 and name HD1#) 3.723 1.923 1.923 peak 2187 weight 1.00000E+00 volume 2.56265E+05 ppm1 6.382 ppm2 0.789
ASSI {42} (( resid 30 and name HZ )) (( resid 80 and name HB1 )) 3.186 1.386 1.386 peak 2885 weight 1.00000E+00 volume 1.57047E+05 ppm1 5.787 ppm2 1.578
ASSI {43} (( resid 34 and name HG )) (( resid 31 and name HE1 )) 3.373 1.673 3.483 peak 1418 weight 1.00000E+00 volume 1.15690E+05 ppm1 8.440 ppm2 1.694 !1
ASSI {44} (( resid 31 and name HD2 )) ( resid 35 and name HB# ) 3.385 1.685 3.245 peak 2539 weight 1.00000E+00 volume 1.45647E+05 ppm1 7.114 ppm2 3.969 !2
ASSI {45} (( resid 31 and name HD2 )) (( resid 31 and name HB2 )) 2.614 0.914 1.604 peak 2541 weight 1.00000E+00 volume 9.45605E+05 ppm1 7.126 ppm2 3.569 !1
ASSI {46} (( resid 31 and name HD2 )) ( resid 32 and name HG2#) 3.27 1.47 1.47 peak 2543 weight 1.00000E+00 volume 4.20601E+05 ppm1 7.129 ppm2 0.553
ASSI {47} ( resid 33 and name HD# ) (( resid 32 and name HB )) 3.352 1.652 2.142 peak 1523 weight 1.00000E+00 volume 2.14533E+05 ppm1 6.760 ppm2 3.599 !1
ASSI {48} ( resid 32 and name HG2#) ( resid 33 and name HD# ) 3.882 2.082 2.082 peak 1534 weight 1.00000E+00 volume 1.95965E+05 ppm1 6.757 ppm2 0.551
ASSI {49} ( resid 33 and name HD# ) (( resid 33 and name HB2 )) 2.835 1.034 1.034 peak 1525 weight 1.00000E+00 volume 9.20843E+05 ppm1 6.754 ppm2 3.112
ASSI {50} ( resid 33 and name HD# ) (( resid 33 and name HB1 )) 2.855 1.055 1.055 peak 1530 weight 1.00000E+00 volume 8.47347E+05 ppm1 6.756 ppm2 2.254
ASSI {51} ( resid 70 and name HE# ) (( resid 36 and name HD1 )) 3.127 1.427 4.387 peak 2274 weight 1.00000E+00 volume 3.65988E+05 ppm1 6.519 ppm2 3.154 !2
ASSI {52} (( resid 38 and name HD21)) ( resid 70 and name HD# ) 3.072 1.372 2.172 peak 1824 weight 1.00000E+00 volume 4.16543E+05 ppm1 6.588 ppm2 8.548 !1
ASSI {53} ( resid 70 and name HE# ) (( resid 38 and name HD21)) 3.287 1.587 2.347 peak 2266 weight 1.00000E+00 volume 2.32184E+05 ppm1 6.520 ppm2 8.545 !1
ASSI {54} (( resid 73 and name HZ2 )) ( resid 40 and name HD1#) 3.616 1.816 1.816 peak 2519 weight 1.00000E+00 volume 1.73466E+05 ppm1 7.294 ppm2 -0.589
ASSI {55} (( resid 73 and name HH2 )) (( resid 40 and name HG12)) 3.046 1.346 3.446 peak 2580 weight 1.00000E+00 volume 2.41577E+05 ppm1 6.670 ppm2 1.398 !2
ASSI {56} (( resid 73 and name HH2 )) (( resid 40 and name HG11)) 3.328 1.628 2.578 peak 2583 weight 1.00000E+00 volume 1.12022E+05 ppm1 6.665 ppm2 0.699 !1
ASSI {57} ( resid 67 and name HE# ) (( resid 41 and name HD1 )) 3.09 1.39 5.589 peak 2644 weight 1.00000E+00 volume 3.90963E+05 ppm1 6.849 ppm2 1.331 !2
ASSI {58} (( resid 47 and name HD1 )) (( resid 45 and name HA1 )) 3.038 1.338 3.118 peak 2677 weight 1.00000E+00 volume 2.64290E+05 ppm1 6.970 ppm2 4.052 !2
ASSI {59} ( resid 67 and name HE# ) ( resid 46 and name HG2#) 3.795 2.095 3.285 peak 2647 weight 1.00000E+00 volume 2.44404E+05 ppm1 6.849 ppm2 0.903 !2
ASSI {60} (( resid 47 and name HD1 )) ( resid 46 and name HG2#) 3.296 1.596 2.937 peak 2684 weight 1.00000E+00 volume 3.99067E+05 ppm1 6.964 ppm2 0.899 !2
ASSI {61} ( resid 8 and name HG2#) (( resid 47 and name HE3 )) 3.521 1.721 1.721 peak 1508 weight 1.00000E+00 volume 2.26810E+05 ppm1 7.194 ppm2 -0.559
ASSI {62} (( resid 47 and name HH2 )) ( resid 6 and name HG2#) 3.748 2.048 2.498 peak 1902 weight 1.00000E+00 volume 1.32071E+05 ppm1 6.660 ppm2 0.984 !1
ASSI {63} (( resid 47 and name HH2 )) ( resid 85 and name HB# ) 3.711 1.911 1.911 peak 1903 weight 1.00000E+00 volume 1.46984E+05 ppm1 6.659 ppm2 0.130
ASSI {64} ( resid 8 and name HG2#) (( resid 47 and name HH2 )) 3.633 1.833 1.833 peak 1904 weight 1.00000E+00 volume 1.62225E+05 ppm1 6.665 ppm2 -0.562
ASSI {65} (( resid 47 and name HZ2 )) (( resid 47 and name HE1 )) 3.273 1.473 1.473 peak 2063 weight 1.00000E+00 volume 1.09116E+05 ppm1 6.966 ppm2 9.465
ASSI {66} (( resid 47 and name HZ2 )) (( resid 47 and name HH2 )) 2.678 0.878 0.878 peak 2064 weight 1.00000E+00 volume 7.55832E+05 ppm1 6.961 ppm2 6.670
ASSI {67} (( resid 47 and name HZ2 )) ( resid 7 and name HG# ) 3.186 1.386 1.386 peak 2070 weight 1.00000E+00 volume 1.77510E+05 ppm1 6.955 ppm2 1.192
ASSI {68} (( resid 47 and name HZ2 )) ( resid 6 and name HG2#) 3.151 1.451 1.951 peak 2071 weight 1.00000E+00 volume 5.63510E+05 ppm1 6.968 ppm2 1.009 !1
ASSI {69} (( resid 47 and name HZ2 )) ( resid 85 and name HB# ) 3.699 1.898 1.898 peak 2072 weight 1.00000E+00 volume 1.64986E+05 ppm1 6.970 ppm2 0.152
ASSI {70} (( resid 47 and name HZ2 )) ( resid 8 and name HG2#) 3.63 1.83 1.83 peak 2073 weight 1.00000E+00 volume 1.95397E+05 ppm1 6.962 ppm2 -0.563
ASSI {71} (( resid 47 and name HD1 )) (( resid 47 and name HE1 )) 2.857 1.057 1.057 peak 2670 weight 1.00000E+00 volume 3.78230E+05 ppm1 6.969 ppm2 9.476
ASSI {72} (( resid 47 and name HD1 )) (( resid 47 and name HB1 )) 3.078 1.278 1.278 peak 2679 weight 1.00000E+00 volume 2.25253E+05 ppm1 6.972 ppm2 2.935
ASSI {73} (( resid 47 and name HD1 )) (( resid 47 and name HB2 )) 2.889 1.09 1.09 peak 2680 weight 1.00000E+00 volume 3.80821E+05 ppm1 6.970 ppm2 2.684
ASSI {74} (( resid 47 and name HD1 )) ( resid 8 and name HD1#) 3.547 1.747 1.747 peak 2687 weight 1.00000E+00 volume 2.18880E+05 ppm1 6.969 ppm2 -0.057
ASSI {75} (( resid 47 and name HD1 )) (( resid 8 and name HB )) 3.241 1.441 1.441 peak 2688 weight 1.00000E+00 volume 1.67842E+05 ppm1 6.975 ppm2 -0.395
ASSI {76} (( resid 73 and name HZ3 )) ( resid 49 and name HG2#) 3.729 2.029 2.749 peak 2207 weight 1.00000E+00 volume 1.15416E+05 ppm1 6.667 ppm2 0.830 !1
ASSI {77} ( resid 58 and name HD# ) (( resid 51 and name HG1 )) 3.283 1.583 2.033 peak 2155 weight 1.00000E+00 volume 2.50437E+05 ppm1 7.227 ppm2 1.992 !1
ASSI {78} (( resid 51 and name HG2 )) ( resid 58 and name HE# ) 3.203 1.503 4.483 peak 2434 weight 1.00000E+00 volume 2.77206E+05 ppm1 6.825 ppm2 2.725 !4
ASSI {79} (( resid 51 and name HG1 )) ( resid 58 and name HE# ) 3.224 1.524 3.834 peak 2437 weight 1.00000E+00 volume 2.70530E+05 ppm1 6.833 ppm2 1.991 !3
ASSI {80} ( resid 55 and name HD# ) (( resid 54 and name HB1 )) 3.503 1.803 2.463 peak 2493 weight 1.00000E+00 volume 1.39097E+05 ppm1 6.804 ppm2 2.738 !1
ASSI {81} (( resid 55 and name HZ )) ( resid 55 and name HB# ) 3.336 1.636 2.116 peak 1572 weight 1.00000E+00 volume 1.08023E+05 ppm1 7.183 ppm2 1.719 !1
ASSI {82} ( resid 55 and name HE# ) (( resid 84 and name HE )) 3.131 1.431 1.971 peak 2776 weight 1.00000E+00 volume 3.79133E+05 ppm1 7.398 ppm2 6.586 !1
ASSI {83} ( resid 55 and name HE# ) ( resid 55 and name HB# ) 3.151 1.351 1.351 peak 2785 weight 1.00000E+00 volume 3.69508E+05 ppm1 7.405 ppm2 1.724
ASSI {84} ( resid 55 and name HE# ) ( resid 84 and name HD# ) 3.383 1.583 1.583 peak 3491 weight 1.00000E+00 volume 2.26626E+05 ppm1 7.409 ppm2 2.378
ASSI {85} ( resid 58 and name HD# ) (( resid 57 and name HA2 )) 3.416 1.716 2.746 peak 2149 weight 1.00000E+00 volume 2.00367E+05 ppm1 7.219 ppm2 3.691 !2
ASSI {86} ( resid 58 and name HD# ) (( resid 77 and name HB1 )) 3.171 1.471 4.432 peak 2150 weight 1.00000E+00 volume 3.46343E+05 ppm1 7.224 ppm2 3.280 !4
ASSI {87} ( resid 58 and name HD# ) ( resid 58 and name HB# ) 2.708 0.908 0.908 peak 2152 weight 1.00000E+00 volume 1.34735E+06 ppm1 7.222 ppm2 2.906
ASSI {88} ( resid 58 and name HD# ) (( resid 76 and name HB1 )) 3.222 1.522 2.012 peak 2159 weight 1.00000E+00 volume 2.97795E+05 ppm1 7.225 ppm2 1.291 !1
ASSI {89} ( resid 58 and name HD# ) ( resid 58 and name HE# ) 2.218 0.418 0.418 peak 2417 weight 1.00000E+00 volume 1.88961E+07 ppm1 6.833 ppm2 7.214
ASSI {90} ( resid 58 and name HB# ) ( resid 58 and name HE# ) 2.892 1.092 1.092 peak 2433 weight 1.00000E+00 volume 7.40719E+05 ppm1 6.831 ppm2 2.905
ASSI {91} ( resid 58 and name HE# ) (( resid 76 and name HB1 )) 2.989 1.289 2.238 peak 2441 weight 1.00000E+00 volume 5.81414E+05 ppm1 6.834 ppm2 1.293 !2
ASSI {92} ( resid 58 and name HE# ) ( resid 76 and name HD2#) 3.145 1.445 2.215 peak 2444 weight 1.00000E+00 volume 1.09607E+06 ppm1 6.832 ppm2 0.605 !1
ASSI {93} ( resid 67 and name HE# ) (( resid 62 and name HG )) 2.91 1.21 1.901 peak 2645 weight 1.00000E+00 volume 6.88019E+05 ppm1 6.852 ppm2 1.108 !1
ASSI {94} ( resid 67 and name HE# ) ( resid 62 and name HD1#) 3.482 1.683 1.683 peak 2649 weight 1.00000E+00 volume 4.80273E+05 ppm1 6.851 ppm2 0.279
ASSI {95} ( resid 67 and name HE# ) ( resid 62 and name HD2#) 3.503 1.703 1.703 peak 2650 weight 1.00000E+00 volume 4.59594E+05 ppm1 6.851 ppm2 -0.228
ASSI {96} ( resid 67 and name HE# ) (( resid 63 and name HD1 )) 3.102 1.402 1.942 peak 2632 weight 1.00000E+00 volume 3.70812E+05 ppm1 6.850 ppm2 4.169 !1
ASSI {97} ( resid 67 and name HE# ) (( resid 65 and name HA2 )) 3.093 1.292 1.292 peak 2633 weight 1.00000E+00 volume 3.90508E+05 ppm1 6.851 ppm2 4.267
ASSI {98} ( resid 67 and name HE# ) (( resid 65 and name HA1 )) 3.12 1.321 1.321 peak 2635 weight 1.00000E+00 volume 3.54709E+05 ppm1 6.853 ppm2 3.889
ASSI {99} ( resid 67 and name HD# ) ( resid 67 and name HE# ) 2.604 0.804 0.804 peak 2621 weight 1.00000E+00 volume 3.82741E+06 ppm1 6.851 ppm2 7.055
ASSI {100} ( resid 67 and name HE# ) (( resid 73 and name HB1 )) 3.323 1.523 1.523 peak 2638 weight 1.00000E+00 volume 2.11030E+05 ppm1 6.850 ppm2 3.469
ASSI {101} ( resid 67 and name HE# ) (( resid 67 and name HB1 )) 3.103 1.302 1.302 peak 2639 weight 1.00000E+00 volume 3.84101E+05 ppm1 6.852 ppm2 3.242
ASSI {102} ( resid 70 and name HD# ) (( resid 75 and name HA1 )) 3.228 1.428 1.428 peak 1835 weight 1.00000E+00 volume 2.72809E+05 ppm1 6.586 ppm2 3.656
ASSI {103} ( resid 70 and name HD# ) (( resid 76 and name HB2 )) 3.6 1.9 2.89 peak 1846 weight 1.00000E+00 volume 1.35208E+05 ppm1 6.578 ppm2 1.449 !2
ASSI {104} ( resid 70 and name HE# ) (( resid 77 and name HB1 )) 3.393 1.693 4.503 peak 2275 weight 1.00000E+00 volume 1.83323E+05 ppm1 6.518 ppm2 3.278 !3
ASSI {105} (( resid 78 and name HB1 )) ( resid 70 and name HE# ) 2.998 1.298 2.258 peak 2278 weight 1.00000E+00 volume 5.29017E+05 ppm1 6.516 ppm2 2.585 !2
ASSI {106} (( resid 73 and name HD1 )) ( resid 80 and name HD2#) 3.508 1.808 3.148 peak 1477 weight 1.00000E+00 volume 2.35076E+05 ppm1 6.059 ppm2 0.868 !2
ASSI {107} (( resid 73 and name HZ3 )) (( resid 73 and name HE3 )) 2.593 0.7925 0.7925 peak 2189 weight 1.00000E+00 volume 9.51870E+05 ppm1 6.668 ppm2 6.409
ASSI {108} (( resid 73 and name HZ3 )) (( resid 80 and name HB2 )) 2.972 1.172 1.172 peak 2206 weight 1.00000E+00 volume 2.87441E+05 ppm1 6.676 ppm2 1.332
ASSI {109} ( resid 80 and name HD2#) (( resid 73 and name HZ2 )) 3.072 1.372 1.792 peak 2518 weight 1.00000E+00 volume 6.70686E+05 ppm1 7.294 ppm2 0.869 !1
ASSI {110} (( resid 73 and name HH2 )) ( resid 80 and name HD2#) 3.627 1.826 1.826 peak 2582 weight 1.00000E+00 volume 1.63969E+05 ppm1 6.675 ppm2 0.863
ASSI {111} (( resid 73 and name HE3 )) (( resid 76 and name HB1 )) 3.052 1.352 5.342 peak 2757 weight 1.00000E+00 volume 2.38382E+05 ppm1 6.400 ppm2 1.288 !1
ASSI {112} (( resid 73 and name HZ2 )) (( resid 73 and name HE1 )) 3.048 1.248 1.248 peak 3361 weight 1.00000E+00 volume 2.20394E+05 ppm1 7.301 ppm2 9.985
ASSI {113} (( resid 73 and name HH2 )) (( resid 73 and name HZ2 )) 2.607 0.8065 0.8065 peak 3362 weight 1.00000E+00 volume 9.43759E+05 ppm1 7.299 ppm2 6.667
OR {113} (( resid 73 and name HZ3 )) (( resid 73 and name HZ2 ))
ASSI {114} (( resid 73 and name HD1 )) (( resid 73 and name HZ2 )) 3.303 1.502 1.502 peak 3364 weight 1.00000E+00 volume 1.26735E+05 ppm1 7.300 ppm2 6.063
ASSI {115} (( resid 73 and name HB2 )) (( resid 73 and name HZ2 )) 3.181 1.481 4.661 peak 3370 weight 1.00000E+00 volume 1.53478E+05 ppm1 7.303 ppm2 2.560 !2
ASSI {116} (( resid 87 and name HE1 )) ( resid 85 and name HB# ) 3.113 1.313 1.313 peak 1420 weight 1.00000E+00 volume 7.19980E+05 ppm1 8.491 ppm2 0.154
ASSI {117} (( resid 87 and name HD2 )) ( resid 85 and name HB# ) 3.333 1.533 1.533 peak 2454 weight 1.00000E+00 volume 3.68679E+05 ppm1 7.179 ppm2 0.152
ASSI {118} (( resid 87 and name HD2 )) (( resid 86 and name HB )) 3.351 1.651 3.551 peak 2452 weight 1.00000E+00 volume 1.31128E+05 ppm1 7.178 ppm2 1.566 !2
ASSI {119} (( resid 87 and name HD2 )) ( resid 87 and name HB# ) 2.471 0.671 0.671 peak 2451 weight 1.00000E+00 volume 1.67504E+06 ppm1 7.179 ppm2 3.063
ASSI {120} ( resid 87 and name HB# ) (( resid 87 and name HE1 )) 3.192 1.393 1.393 peak 2713 weight 1.00000E+00 volume 2.29284E+05 ppm1 8.492 ppm2 3.051
ASSI {121} ( resid 94 and name HD# ) ( resid 94 and name HE# ) 2.646 0.846 0.846 peak 1966 weight 1.00000E+00 volume 3.40179E+06 ppm1 6.642 ppm2 6.828
ASSI {122} ( resid 94 and name HD# ) (( resid 94 and name HB2 )) 2.806 1.006 1.006 peak 1988 weight 1.00000E+00 volume 9.21810E+05 ppm1 6.647 ppm2 2.710
ASSI {123} ( resid 94 and name HD# ) ( resid 95 and name HG# ) 3.649 1.949 2.719 peak 1995 weight 1.00000E+00 volume 1.13674E+05 ppm1 6.649 ppm2 1.251 !1
ASSI {124} (( resid 94 and name HB2 )) ( resid 94 and name HE# ) 3.027 1.327 1.688 peak 2123 weight 1.00000E+00 volume 4.90037E+05 ppm1 6.840 ppm2 2.708 !1
ASSI {125} ( resid 99 and name HD# ) (( resid 96 and name HG11)) 3.487 1.787 4.077 peak 2770 weight 1.00000E+00 volume 1.59551E+05 ppm1 6.692 ppm2 0.900 !2
ASSI {126} ( resid 99 and name HE# ) ( resid 99 and name HD# ) 3.583 1.783 1.783 peak 2163 weight 1.00000E+00 volume 2.50026E+05 ppm1 6.399 ppm2 6.674
ASSI {127} ( resid 99 and name HE# ) (( resid 99 and name HZ )) 3.271 1.471 1.471 peak 2171 weight 1.00000E+00 volume 2.72524E+05 ppm1 6.409 ppm2 5.562
ASSI {128} (( resid 128 and name HD2 )) (( resid 102 and name HA1 )) 2.852 1.152 2.162 peak 1648 weight 1.00000E+00 volume 4.09822E+05 ppm1 7.245 ppm2 3.867 !1
ASSI {129} (( resid 128 and name HE1 )) (( resid 102 and name HA2 )) 3.242 1.542 4.262 peak 2046 weight 1.00000E+00 volume 2.04580E+05 ppm1 8.561 ppm2 3.791 !1
ASSI {130} ( resid 104 and name HD# ) (( resid 103 and name HB2 )) 3.24 1.54 2.72 peak 2357 weight 1.00000E+00 volume 2.54482E+05 ppm1 6.589 ppm2 2.375 !1
ASSI {131} ( resid 104 and name HE# ) (( resid 158 and name HE )) 3.537 1.837 2.836 peak 1905 weight 1.00000E+00 volume 1.35066E+05 ppm1 7.224 ppm2 7.510 !2
ASSI {132} ( resid 104 and name HE# ) (( resid 104 and name HB1 )) 3.115 1.315 1.315 peak 1924 weight 1.00000E+00 volume 3.73054E+05 ppm1 7.225 ppm2 2.076
ASSI {133} ( resid 99 and name HE# ) ( resid 104 and name HE# ) 3.837 2.037 2.037 peak 2166 weight 1.00000E+00 volume 1.77171E+05 ppm1 6.390 ppm2 7.206
ASSI {134} ( resid 104 and name HD# ) (( resid 104 and name HZ )) 3.114 1.314 1.314 peak 2340 weight 1.00000E+00 volume 3.95410E+05 ppm1 6.603 ppm2 6.856
ASSI {135} ( resid 104 and name HD# ) (( resid 104 and name HB1 )) 3.016 1.216 1.216 peak 2358 weight 1.00000E+00 volume 5.14610E+05 ppm1 6.602 ppm2 2.069
ASSI {136} ( resid 99 and name HD# ) (( resid 104 and name HZ )) 3.337 1.637 4.307 peak 2760 weight 1.00000E+00 volume 2.13228E+05 ppm1 6.693 ppm2 6.864 !2
ASSI {137} ( resid 99 and name HD# ) (( resid 106 and name HA2 )) 3.514 1.714 1.714 peak 2763 weight 1.00000E+00 volume 1.42180E+05 ppm1 6.686 ppm2 4.087
ASSI {138} ( resid 109 and name HE# ) (( resid 107 and name HG2 )) 2.903 1.103 1.103 peak 2093 weight 1.00000E+00 volume 7.33793E+05 ppm1 6.942 ppm2 1.864
OR {138} ( resid 109 and name HE# ) (( resid 107 and name HB2 ))
ASSI {139} (( resid 107 and name HB1 )) ( resid 122 and name HD# ) 3.168 1.468 4.458 peak 2601 weight 1.00000E+00 volume 3.31386E+05 ppm1 6.592 ppm2 2.064 !2
ASSI {140} ( resid 109 and name HD# ) (( resid 107 and name HB2 )) 3.094 1.394 2.154 peak 2968 weight 1.00000E+00 volume 3.77801E+05 ppm1 7.007 ppm2 1.853 !1
OR {140} ( resid 109 and name HD# ) (( resid 107 and name HG2 ))
ASSI {141} ( resid 109 and name HE# ) ( resid 108 and name HB# ) 3.314 1.614 3.444 peak 2095 weight 1.00000E+00 volume 2.42175E+05 ppm1 6.942 ppm2 1.499 !2
ASSI {142} ( resid 109 and name HD# ) ( resid 122 and name HE# ) 3.387 1.587 1.587 peak 1694 weight 1.00000E+00 volume 3.70811E+05 ppm1 6.996 ppm2 7.339
ASSI {143} ( resid 109 and name HD# ) ( resid 122 and name HD# ) 3.234 1.434 1.434 peak 1700 weight 1.00000E+00 volume 5.55295E+05 ppm1 7.005 ppm2 6.595
ASSI {144} ( resid 109 and name HE# ) ( resid 109 and name HD# ) 2.296 0.496 0.496 peak 2074 weight 1.00000E+00 volume 1.13054E+07 ppm1 6.944 ppm2 7.009
ASSI {145} ( resid 109 and name HE# ) ( resid 122 and name HD# ) 3.343 1.542 1.542 peak 2080 weight 1.00000E+00 volume 4.34420E+05 ppm1 6.944 ppm2 6.595
ASSI {146} ( resid 109 and name HE# ) ( resid 124 and name HG# ) 2.797 0.997 0.997 peak 2089 weight 1.00000E+00 volume 9.99771E+05 ppm1 6.943 ppm2 2.579
ASSI {147} ( resid 109 and name HE# ) (( resid 122 and name HB2 )) 2.838 1.138 1.888 peak 2090 weight 1.00000E+00 volume 9.04934E+05 ppm1 6.943 ppm2 2.382 !1
ASSI {148} ( resid 109 and name HE# ) (( resid 124 and name HB2 )) 3.337 1.637 2.487 peak 2091 weight 1.00000E+00 volume 2.41052E+05 ppm1 6.942 ppm2 2.212 !1
ASSI {149} ( resid 109 and name HD# ) (( resid 122 and name HB1 )) 3.016 1.216 1.216 peak 2963 weight 1.00000E+00 volume 4.94596E+05 ppm1 7.005 ppm2 2.783
ASSI {150} (( resid 98 and name HG12)) ( resid 109 and name HD# ) 2.992 1.292 3.382 peak 2970 weight 1.00000E+00 volume 5.49348E+05 ppm1 7.007 ppm2 1.376 !2
ASSI {151} ( resid 109 and name HD# ) ( resid 98 and name HD1#) 3.37 1.57 1.57 peak 2974 weight 1.00000E+00 volume 6.23058E+05 ppm1 7.006 ppm2 0.306
ASSI {152} ( resid 109 and name HE# ) (( resid 122 and name HB1 )) 3.04 1.24 1.24 peak 3149 weight 1.00000E+00 volume 4.64358E+05 ppm1 6.946 ppm2 2.796
ASSI {153} ( resid 109 and name HE# ) ( resid 98 and name HD1#) 3.79 1.99 1.99 peak 3153 weight 1.00000E+00 volume 2.46248E+05 ppm1 6.945 ppm2 0.314
ASSI {154} ( resid 122 and name HE# ) (( resid 110 and name HG1 )) 3.181 1.481 3.391 peak 1782 weight 1.00000E+00 volume 3.12304E+05 ppm1 7.346 ppm2 2.057 !1
ASSI {155} (( resid 111 and name HB )) (( resid 122 and name HZ )) 2.776 0.976 0.976 peak 1451 weight 1.00000E+00 volume 5.46659E+05 ppm1 7.161 ppm2 4.401
ASSI {156} ( resid 111 and name HG2#) (( resid 122 and name HZ )) 3.058 1.258 1.258 peak 1457 weight 1.00000E+00 volume 6.73911E+05 ppm1 7.166 ppm2 1.455
ASSI {157} ( resid 111 and name HG2#) (( resid 137 and name HZ3 )) 3.813 2.113 2.853 peak 1760 weight 1.00000E+00 volume 1.09806E+05 ppm1 7.304 ppm2 1.471 !1
ASSI {158} (( resid 173 and name HZ )) (( resid 111 and name HB )) 3.352 1.652 3.392 peak 1866 weight 1.00000E+00 volume 1.13566E+05 ppm1 7.050 ppm2 4.390 !2
ASSI {159} ( resid 94 and name HD# ) ( resid 111 and name HG2#) 4.111 2.311 2.311 peak 1994 weight 1.00000E+00 volume 1.30877E+05 ppm1 6.649 ppm2 1.456
ASSI {160} ( resid 173 and name HE# ) (( resid 111 and name HB )) 3.588 1.888 2.908 peak 2802 weight 1.00000E+00 volume 1.26700E+05 ppm1 7.243 ppm2 4.410 !1
ASSI {161} (( resid 137 and name HH2 )) ( resid 112 and name HG2#) 3.317 1.617 3.887 peak 1408 weight 1.00000E+00 volume 3.65049E+05 ppm1 6.910 ppm2 1.497 !3
ASSI {162} ( resid 94 and name HE# ) (( resid 113 and name HG1 )) 3.429 1.729 2.979 peak 2125 weight 1.00000E+00 volume 1.80989E+05 ppm1 6.835 ppm2 2.333 !2
ASSI {163} (( resid 113 and name HB2 )) ( resid 145 and name HE# ) 2.95 1.25 4.3 peak 2994 weight 1.00000E+00 volume 6.17184E+05 ppm1 6.719 ppm2 1.955 !2
ASSI {164} ( resid 94 and name HD# ) (( resid 114 and name HB1 )) 3.338 1.638 3.428 peak 1984 weight 1.00000E+00 volume 1.99729E+05 ppm1 6.638 ppm2 3.293 !2
ASSI {165} ( resid 94 and name HE# ) (( resid 114 and name HB1 )) 3.402 1.702 2.293 peak 2119 weight 1.00000E+00 volume 1.67805E+05 ppm1 6.841 ppm2 3.314 !1
ASSI {166} ( resid 94 and name HE# ) (( resid 114 and name HB2 )) 3.554 1.854 2.805 peak 2124 weight 1.00000E+00 volume 1.36977E+05 ppm1 6.838 ppm2 2.528 !1
ASSI {167} (( resid 116 and name HD2 )) ( resid 173 and name HE# ) 3.572 1.872 4.092 peak 1434 weight 1.00000E+00 volume 1.22442E+05 ppm1 7.245 ppm2 3.473 !2
ASSI {168} (( resid 118 and name HG11)) (( resid 173 and name HZ )) 3.163 1.463 3.443 peak 1871 weight 1.00000E+00 volume 1.79698E+05 ppm1 7.045 ppm2 1.063 !2
ASSI {169} (( resid 123 and name HE1 )) ( resid 119 and name HE# ) 3.409 1.709 4.269 peak 1601 weight 1.00000E+00 volume 1.73665E+05 ppm1 8.538 ppm2 1.927 !2
OR {169} (( resid 123 and name HE1 )) (( resid 119 and name HB1 ))
ASSI {170} (( resid 122 and name HZ )) (( resid 121 and name HG1 )) 3.137 1.437 2.777 peak 1459 weight 1.00000E+00 volume 1.68672E+05 ppm1 7.165 ppm2 1.200 !2
ASSI {171} ( resid 122 and name HE# ) (( resid 121 and name HE22)) 2.991 1.291 2.121 peak 1769 weight 1.00000E+00 volume 5.62110E+05 ppm1 7.348 ppm2 6.800 !1
ASSI {172} ( resid 173 and name HE# ) ( resid 122 and name HE# ) 2.918 1.119 1.119 peak 1424 weight 1.00000E+00 volume 8.46770E+05 ppm1 7.253 ppm2 7.352
ASSI {173} ( resid 122 and name HE# ) (( resid 122 and name HZ )) 2.531 0.731 0.731 peak 1445 weight 1.00000E+00 volume 2.44515E+06 ppm1 7.163 ppm2 7.338
ASSI {174} ( resid 122 and name HD# ) (( resid 122 and name HZ )) 3.144 1.345 1.345 peak 1448 weight 1.00000E+00 volume 3.60159E+05 ppm1 7.164 ppm2 6.587
ASSI {175} ( resid 98 and name HD1#) (( resid 122 and name HZ )) 3.742 1.942 1.942 peak 1461 weight 1.00000E+00 volume 1.30833E+05 ppm1 7.168 ppm2 0.318
ASSI {176} (( resid 122 and name HZ )) ( resid 96 and name HG2#) 3.767 1.967 1.967 peak 1462 weight 1.00000E+00 volume 1.32627E+05 ppm1 7.154 ppm2 -0.460
ASSI {177} (( resid 122 and name HB1 )) (( resid 123 and name HE1 )) 3.354 1.654 4.744 peak 1600 weight 1.00000E+00 volume 1.12497E+05 ppm1 8.543 ppm2 2.768 !1
ASSI {178} ( resid 122 and name HD# ) ( resid 122 and name HE# ) 2.822 1.022 1.022 peak 1770 weight 1.00000E+00 volume 1.90957E+06 ppm1 7.345 ppm2 6.586
ASSI {179} (( resid 127 and name HG11)) ( resid 122 and name HE# ) 3.373 1.673 4.873 peak 1787 weight 1.00000E+00 volume 2.12402E+05 ppm1 7.347 ppm2 0.859 !3
ASSI {180} ( resid 98 and name HD1#) ( resid 122 and name HE# ) 3.684 1.984 2.954 peak 1789 weight 1.00000E+00 volume 2.97693E+05 ppm1 7.345 ppm2 0.306 !1
ASSI {181} (( resid 173 and name HZ )) ( resid 122 and name HE# ) 2.976 1.176 1.176 peak 1863 weight 1.00000E+00 volume 5.22795E+05 ppm1 7.042 ppm2 7.348
ASSI {182} ( resid 122 and name HD# ) ( resid 127 and name HD1#) 3.964 2.164 2.164 peak 2608 weight 1.00000E+00 volume 1.68958E+05 ppm1 6.590 ppm2 0.325
ASSI {183} ( resid 124 and name HE# ) (( resid 128 and name HE1 )) 3.55 1.85 3.08 peak 2050 weight 1.00000E+00 volume 2.32547E+05 ppm1 8.565 ppm2 2.043 !2
ASSI {184} (( resid 128 and name HD2 )) (( resid 126 and name HB1 )) 2.628 0.928 3.868 peak 1656 weight 1.00000E+00 volume 8.73466E+05 ppm1 7.247 ppm2 1.995 !3
ASSI {185} ( resid 139 and name HD# ) (( resid 127 and name HG11)) 3.29 1.59 2.55 peak 2324 weight 1.00000E+00 volume 2.27691E+05 ppm1 6.171 ppm2 0.852 !1
ASSI {186} ( resid 173 and name HD# ) (( resid 127 and name HG11)) 3.425 1.725 2.695 peak 2563 weight 1.00000E+00 volume 1.78118E+05 ppm1 6.991 ppm2 0.846 !1
ASSI {187} (( resid 128 and name HD2 )) (( resid 167 and name HB1 )) 3.188 1.488 4.378 peak 1647 weight 1.00000E+00 volume 1.74382E+05 ppm1 7.252 ppm2 4.136 !2
ASSI {188} (( resid 128 and name HD2 )) (( resid 160 and name HD1 )) 2.748 0.948 0.948 peak 1649 weight 1.00000E+00 volume 5.29294E+05 ppm1 7.248 ppm2 3.421
ASSI {189} (( resid 128 and name HD2 )) (( resid 168 and name HD1 )) 3.14 1.34 1.34 peak 1651 weight 1.00000E+00 volume 1.79426E+05 ppm1 7.250 ppm2 3.659
ASSI {190} (( resid 128 and name HD2 )) (( resid 128 and name HB1 )) 2.744 0.9445 0.9445 peak 1654 weight 1.00000E+00 volume 5.97436E+05 ppm1 7.248 ppm2 2.451
ASSI {191} (( resid 128 and name HD2 )) (( resid 160 and name HG1 )) 2.862 1.062 1.062 peak 1658 weight 1.00000E+00 volume 3.88523E+05 ppm1 7.250 ppm2 1.750
ASSI {192} (( resid 128 and name HB2 )) (( resid 163 and name HH2 )) 3.369 1.568 1.568 peak 1885 weight 1.00000E+00 volume 1.22053E+05 ppm1 6.524 ppm2 3.158
ASSI {193} (( resid 128 and name HB2 )) (( resid 128 and name HE1 )) 3.222 1.422 1.422 peak 2047 weight 1.00000E+00 volume 1.59825E+05 ppm1 8.566 ppm2 3.164
ASSI {194} (( resid 168 and name HB2 )) (( resid 128 and name HE1 )) 2.547 0.847 1.498 peak 2052 weight 1.00000E+00 volume 1.32739E+06 ppm1 8.565 ppm2 1.664 !1
OR {194} (( resid 128 and name HE1 )) (( resid 168 and name HG2 ))
ASSI {195} (( resid 168 and name HB1 )) (( resid 128 and name HE1 )) 3.07 1.37 2.11 peak 2055 weight 1.00000E+00 volume 2.48158E+05 ppm1 8.564 ppm2 1.230 !1
ASSI {196} (( resid 163 and name HZ3 )) (( resid 129 and name HB2 )) 3.332 1.632 2.702 peak 1959 weight 1.00000E+00 volume 1.32113E+05 ppm1 6.469 ppm2 4.519 !2
ASSI {197} ( resid 99 and name HD# ) (( resid 129 and name HB1 )) 3.551 1.851 2.262 peak 2762 weight 1.00000E+00 volume 1.30494E+05 ppm1 6.688 ppm2 4.280 !1
ASSI {198} (( resid 130 and name HB2 )) (( resid 139 and name HZ )) 3.226 1.425 1.425 peak 1403 weight 1.00000E+00 volume 1.39459E+05 ppm1 6.259 ppm2 3.023
ASSI {199} (( resid 163 and name HZ3 )) (( resid 130 and name HB1 )) 3.353 1.553 1.553 peak 1963 weight 1.00000E+00 volume 1.03744E+05 ppm1 6.463 ppm2 2.821
ASSI {200} ( resid 94 and name HD# ) (( resid 134 and name HG1 )) 3.394 1.694 2.104 peak 1989 weight 1.00000E+00 volume 1.87944E+05 ppm1 6.640 ppm2 2.187 !1
ASSI {201} ( resid 94 and name HD# ) (( resid 134 and name HB1 )) 3.168 1.369 1.369 peak 1992 weight 1.00000E+00 volume 3.30907E+05 ppm1 6.644 ppm2 1.603
ASSI {202} ( resid 94 and name HE# ) (( resid 134 and name HG1 )) 3.495 1.795 3.345 peak 2126 weight 1.00000E+00 volume 1.35121E+05 ppm1 6.835 ppm2 2.187 !2
ASSI {203} ( resid 94 and name HD# ) ( resid 136 and name HG1#) 3.886 2.186 3.846 peak 1997 weight 1.00000E+00 volume 1.80265E+05 ppm1 6.641 ppm2 0.967 !2
ASSI {204} ( resid 94 and name HE# ) (( resid 136 and name HB )) 2.974 1.274 5.144 peak 2128 weight 1.00000E+00 volume 5.67951E+05 ppm1 6.838 ppm2 1.817 !2
ASSI {205} (( resid 137 and name HH2 )) (( resid 137 and name HZ2 )) 2.67 0.87 0.87 peak 1398 weight 1.00000E+00 volume 7.50888E+05 ppm1 6.912 ppm2 7.070
ASSI {206} (( resid 137 and name HH2 )) (( resid 137 and name HE3 )) 2.788 1.088 1.758 peak 1399 weight 1.00000E+00 volume 4.90164E+05 ppm1 6.917 ppm2 7.291 !1
ASSI {207} (( resid 137 and name HH2 )) (( resid 94 and name HB1 )) 3.095 1.395 2.675 peak 1407 weight 1.00000E+00 volume 2.08054E+05 ppm1 6.907 ppm2 2.767 !1
ASSI {208} (( resid 137 and name HH2 )) ( resid 96 and name HG2#) 3.507 1.707 1.707 peak 1412 weight 1.00000E+00 volume 2.34340E+05 ppm1 6.915 ppm2 -0.427
ASSI {209} ( resid 173 and name HD# ) (( resid 137 and name HZ3 )) 3.029 1.329 3.609 peak 1755 weight 1.00000E+00 volume 4.72702E+05 ppm1 7.299 ppm2 6.999 !2
ASSI {210} (( resid 137 and name HD1 )) (( resid 137 and name HZ3 )) 2.809 1.009 1.009 peak 1756 weight 1.00000E+00 volume 4.39613E+05 ppm1 7.301 ppm2 6.922
OR {210} (( resid 137 and name HH2 )) (( resid 137 and name HZ3 ))
ASSI {211} (( resid 175 and name HB1 )) (( resid 137 and name HZ3 )) 3.369 1.669 2.078 peak 1762 weight 1.00000E+00 volume 1.13288E+05 ppm1 7.322 ppm2 0.816 !1
ASSI {212} (( resid 137 and name HZ3 )) ( resid 96 and name HG2#) 3.756 1.956 1.956 peak 1763 weight 1.00000E+00 volume 1.36647E+05 ppm1 7.314 ppm2 -0.447
ASSI {213} (( resid 137 and name HH2 )) (( resid 173 and name HZ )) 3.037 1.337 2.226 peak 1864 weight 1.00000E+00 volume 2.05970E+05 ppm1 7.052 ppm2 6.902 !1
ASSI {214} ( resid 94 and name HD# ) (( resid 137 and name HZ2 )) 3.154 1.454 2.823 peak 1967 weight 1.00000E+00 volume 3.39449E+05 ppm1 6.644 ppm2 7.063 !2
ASSI {215} (( resid 137 and name HD1 )) (( resid 137 and name HE3 )) 3.204 1.504 1.974 peak 2212 weight 1.00000E+00 volume 1.52191E+05 ppm1 6.894 ppm2 7.316 !1
OR {215} (( resid 137 and name HD1 )) (( resid 137 and name HZ3 ))
ASSI {216} (( resid 137 and name HD1 )) (( resid 137 and name HE1 )) 2.768 0.9685 0.9685 peak 2215 weight 1.00000E+00 volume 5.35367E+05 ppm1 6.898 ppm2 9.068
ASSI {217} (( resid 137 and name HD1 )) (( resid 137 and name HB2 )) 2.952 1.152 1.152 peak 2220 weight 1.00000E+00 volume 3.05201E+05 ppm1 6.897 ppm2 2.601
ASSI {218} (( resid 137 and name HD1 )) (( resid 98 and name HG11)) 2.806 1.106 6.976 peak 2224 weight 1.00000E+00 volume 4.99595E+05 ppm1 6.899 ppm2 0.710 !2
ASSI {219} ( resid 173 and name HD# ) (( resid 137 and name HE3 )) 2.709 1.009 4.139 peak 2544 weight 1.00000E+00 volume 1.28955E+06 ppm1 6.984 ppm2 7.289 !2
ASSI {220} ( resid 173 and name HE# ) (( resid 137 and name HZ2 )) 3.328 1.528 1.528 peak 2714 weight 1.00000E+00 volume 2.26397E+05 ppm1 7.075 ppm2 7.277
ASSI {221} (( resid 137 and name HZ2 )) (( resid 137 and name HE1 )) 2.875 1.075 1.075 peak 2718 weight 1.00000E+00 volume 3.50487E+05 ppm1 7.078 ppm2 9.067
ASSI {222} (( resid 137 and name HZ2 )) ( resid 175 and name HD# ) 2.717 1.017 5.117 peak 2724 weight 1.00000E+00 volume 6.52576E+05 ppm1 7.076 ppm2 2.795 !4
ASSI {223} (( resid 94 and name HB2 )) (( resid 137 and name HZ2 )) 2.799 1.099 6.199 peak 2725 weight 1.00000E+00 volume 4.91465E+05 ppm1 7.076 ppm2 2.702 !3
ASSI {224} (( resid 137 and name HZ2 )) (( resid 96 and name HG11)) 3.356 1.656 3.016 peak 2730 weight 1.00000E+00 volume 8.86120E+04 ppm1 7.073 ppm2 0.897 !1
ASSI {225} (( resid 137 and name HZ2 )) (( resid 96 and name HB )) 3.396 1.596 1.596 peak 2731 weight 1.00000E+00 volume 1.06334E+05 ppm1 7.081 ppm2 0.065
ASSI {226} (( resid 137 and name HZ2 )) ( resid 96 and name HG2#) 3.415 1.615 1.615 peak 2732 weight 1.00000E+00 volume 2.89750E+05 ppm1 7.076 ppm2 -0.429
ASSI {227} ( resid 138 and name HD1#) ( resid 139 and name HD# ) 3.759 2.059 2.779 peak 2323 weight 1.00000E+00 volume 2.39818E+05 ppm1 6.167 ppm2 0.772 !1
ASSI {228} (( resid 163 and name HD1 )) (( resid 139 and name HB1 )) 3.265 1.565 3.025 peak 1858 weight 1.00000E+00 volume 1.38408E+05 ppm1 6.198 ppm2 3.042 !2
ASSI {229} ( resid 139 and name HE# ) (( resid 163 and name HH2 )) 3.568 1.768 1.768 peak 1881 weight 1.00000E+00 volume 1.25578E+05 ppm1 6.507 ppm2 5.457
ASSI {230} (( resid 139 and name HZ )) ( resid 94 and name HE# ) 3.147 1.447 5.598 peak 2109 weight 1.00000E+00 volume 3.58498E+05 ppm1 6.839 ppm2 6.247 !2
ASSI {231} ( resid 150 and name HE# ) (( resid 139 and name HB1 )) 3.279 1.579 2.458 peak 2246 weight 1.00000E+00 volume 2.54931E+05 ppm1 6.709 ppm2 3.044 !1
ASSI {232} ( resid 139 and name HD# ) (( resid 173 and name HB2 )) 3.142 1.342 1.342 peak 2319 weight 1.00000E+00 volume 3.59753E+05 ppm1 6.169 ppm2 3.529
ASSI {233} ( resid 139 and name HD# ) (( resid 139 and name HB2 )) 3.164 1.364 1.364 peak 2320 weight 1.00000E+00 volume 3.49576E+05 ppm1 6.170 ppm2 2.982
ASSI {234} ( resid 170 and name HG1#) ( resid 139 and name HD# ) 3.667 1.866 1.866 peak 2325 weight 1.00000E+00 volume 3.27384E+05 ppm1 6.164 ppm2 0.467
ASSI {235} ( resid 139 and name HD# ) ( resid 96 and name HD1#) 3.913 2.113 2.113 peak 2327 weight 1.00000E+00 volume 1.87844E+05 ppm1 6.174 ppm2 -0.536
ASSI {236} ( resid 139 and name HE# ) ( resid 139 and name HD# ) 3.014 1.214 1.214 peak 2521 weight 1.00000E+00 volume 9.95135E+05 ppm1 5.452 ppm2 6.162
ASSI {237} ( resid 139 and name HE# ) (( resid 139 and name HZ )) 2.945 1.145 1.145 peak 2522 weight 1.00000E+00 volume 5.79677E+05 ppm1 5.458 ppm2 6.267
ASSI {238} ( resid 139 and name HE# ) ( resid 173 and name HD# ) 3.818 2.018 2.018 peak 2523 weight 1.00000E+00 volume 1.48849E+05 ppm1 5.455 ppm2 6.999
ASSI {239} ( resid 139 and name HE# ) (( resid 173 and name HB2 )) 3.489 1.689 1.689 peak 2524 weight 1.00000E+00 volume 1.57203E+05 ppm1 5.454 ppm2 3.528
ASSI {240} ( resid 139 and name HE# ) (( resid 174 and name HB1 )) 3.712 2.012 5.392 peak 2527 weight 1.00000E+00 volume 1.52712E+05 ppm1 5.455 ppm2 1.651 !2
ASSI {241} ( resid 139 and name HE# ) (( resid 98 and name HG11)) 3.531 1.831 2.501 peak 2530 weight 1.00000E+00 volume 1.26838E+05 ppm1 5.454 ppm2 0.714 !1
ASSI {242} ( resid 173 and name HD# ) ( resid 139 and name HD# ) 3.604 1.804 1.804 peak 2549 weight 1.00000E+00 volume 2.28441E+05 ppm1 6.990 ppm2 6.170
ASSI {243} (( resid 163 and name HZ2 )) ( resid 139 and name HD# ) 3.318 1.618 2.078 peak 2740 weight 1.00000E+00 volume 2.33754E+05 ppm1 7.285 ppm2 6.163 !1
ASSI {244} ( resid 139 and name HE# ) (( resid 163 and name HZ2 )) 3.469 1.669 1.669 peak 2742 weight 1.00000E+00 volume 1.69517E+05 ppm1 7.289 ppm2 5.452
ASSI {245} ( resid 150 and name HE# ) (( resid 140 and name HB1 )) 3.235 1.535 4.625 peak 2244 weight 1.00000E+00 volume 2.84444E+05 ppm1 6.707 ppm2 3.602 !2
ASSI {246} ( resid 145 and name HD# ) ( resid 140 and name HD# ) 3.504 1.704 1.704 peak 2288 weight 1.00000E+00 volume 2.85474E+05 ppm1 6.694 ppm2 7.121
ASSI {247} ( resid 150 and name HE# ) (( resid 141 and name HG1 )) 3.237 1.437 1.437 peak 2248 weight 1.00000E+00 volume 2.81104E+05 ppm1 6.719 ppm2 2.652
ASSI {248} ( resid 145 and name HD# ) (( resid 144 and name HD21)) 3.504 1.804 3.284 peak 2289 weight 1.00000E+00 volume 1.56117E+05 ppm1 6.710 ppm2 7.387 !2
ASSI {249} ( resid 145 and name HD# ) ( resid 172 and name HB# ) 3.115 1.415 1.825 peak 2300 weight 1.00000E+00 volume 3.94512E+05 ppm1 6.693 ppm2 4.223 !1
ASSI {250} ( resid 145 and name HD# ) (( resid 145 and name HB1 )) 2.841 1.042 1.042 peak 2305 weight 1.00000E+00 volume 8.35043E+05 ppm1 6.693 ppm2 2.940
ASSI {251} (( resid 174 and name HB2 )) ( resid 145 and name HE# ) 3.032 1.232 1.232 peak 2995 weight 1.00000E+00 volume 4.81144E+05 ppm1 6.720 ppm2 1.721
ASSI {252} ( resid 145 and name HE# ) (( resid 174 and name HG1 )) 3.233 1.533 2.243 peak 2996 weight 1.00000E+00 volume 2.74090E+05 ppm1 6.721 ppm2 1.555 !1
ASSI {253} ( resid 58 and name HD# ) (( resid 148 and name HD1 )) 3.104 1.404 2.114 peak 2151 weight 1.00000E+00 volume 4.24940E+05 ppm1 7.221 ppm2 3.125 !1
ASSI {254} ( resid 150 and name HE# ) (( resid 148 and name HB2 )) 3.174 1.474 2.754 peak 2252 weight 1.00000E+00 volume 3.36838E+05 ppm1 6.716 ppm2 1.658 !2
ASSI {255} ( resid 58 and name HE# ) (( resid 148 and name HD1 )) 2.931 1.231 2.841 peak 2432 weight 1.00000E+00 volume 6.38510E+05 ppm1 6.833 ppm2 3.130 !2
ASSI {256} (( resid 163 and name HD1 )) (( resid 150 and name HB1 )) 2.811 1.111 1.81 peak 1859 weight 1.00000E+00 volume 4.67980E+05 ppm1 6.208 ppm2 2.530 !1
ASSI {257} ( resid 58 and name HD# ) ( resid 150 and name HE# ) 3.199 1.499 3.568 peak 2229 weight 1.00000E+00 volume 5.98443E+05 ppm1 6.720 ppm2 7.222 !2
ASSI {258} (( resid 163 and name HD1 )) ( resid 150 and name HE# ) 3.28 1.48 1.48 peak 2237 weight 1.00000E+00 volume 2.45793E+05 ppm1 6.714 ppm2 6.206
ASSI {259} ( resid 150 and name HE# ) (( resid 164 and name HA1 )) 2.878 1.178 3.638 peak 2242 weight 1.00000E+00 volume 7.28551E+05 ppm1 6.715 ppm2 4.545 !1
ASSI {260} (( resid 167 and name HB1 )) ( resid 150 and name HE# ) 3.628 1.928 3.868 peak 2243 weight 1.00000E+00 volume 1.08897E+05 ppm1 6.717 ppm2 4.140 !3
ASSI {261} ( resid 99 and name HD# ) ( resid 156 and name HB# ) 3.214 1.514 6.104 peak 2768 weight 1.00000E+00 volume 2.96078E+05 ppm1 6.688 ppm2 1.931 !3
ASSI {262} (( resid 163 and name HZ3 )) (( resid 157 and name HB1 )) 3.061 1.361 3.211 peak 1962 weight 1.00000E+00 volume 2.25624E+05 ppm1 6.462 ppm2 3.182 !3
ASSI {263} (( resid 163 and name HE3 )) (( resid 157 and name HB1 )) 2.851 1.151 3.42 peak 2033 weight 1.00000E+00 volume 3.91537E+05 ppm1 7.096 ppm2 3.185 !3
ASSI {264} (( resid 160 and name HG1 )) (( resid 163 and name HH2 )) 3.035 1.335 3.706 peak 1887 weight 1.00000E+00 volume 2.36402E+05 ppm1 6.507 ppm2 1.730 !2
ASSI {265} (( resid 163 and name HZ2 )) (( resid 160 and name HG1 )) 2.96 1.26 3.16 peak 2744 weight 1.00000E+00 volume 2.90510E+05 ppm1 7.290 ppm2 1.744 !2
ASSI {266} (( resid 163 and name HE3 )) (( resid 163 and name HD1 )) 2.998 1.298 2.308 peak 1848 weight 1.00000E+00 volume 2.78910E+05 ppm1 6.210 ppm2 7.085 !1
ASSI {267} (( resid 163 and name HE3 )) (( resid 163 and name HH2 )) 3.142 1.342 1.342 peak 1876 weight 1.00000E+00 volume 1.82089E+05 ppm1 6.507 ppm2 7.093
ASSI {268} (( resid 163 and name HH2 )) (( resid 168 and name HB1 )) 3.211 1.511 1.951 peak 1889 weight 1.00000E+00 volume 1.63895E+05 ppm1 6.505 ppm2 1.218 !1
ASSI {269} (( resid 163 and name HZ3 )) (( resid 163 and name HE3 )) 2.859 1.059 1.059 peak 1954 weight 1.00000E+00 volume 4.14493E+05 ppm1 6.469 ppm2 7.093
ASSI {270} (( resid 163 and name HZ3 )) (( resid 163 and name HZ2 )) 3.415 1.615 1.615 peak 1955 weight 1.00000E+00 volume 9.75276E+04 ppm1 6.468 ppm2 7.289
ASSI {271} (( resid 163 and name HZ2 )) (( resid 163 and name HH2 )) 2.606 0.806 0.806 peak 2739 weight 1.00000E+00 volume 9.58050E+05 ppm1 7.287 ppm2 6.507
ASSI {272} ( resid 170 and name HG1#) (( resid 163 and name HZ2 )) 3.779 1.979 1.979 peak 2750 weight 1.00000E+00 volume 1.28014E+05 ppm1 7.285 ppm2 0.482
ASSI {273} ( resid 165 and name HB# ) (( resid 163 and name HD1 )) 2.99 1.191 1.191 peak 3056 weight 1.00000E+00 volume 8.49692E+05 ppm1 6.212 ppm2 0.829
ASSI {274} ( resid 170 and name HG1#) ( resid 173 and name HE# ) 3.675 1.975 3.214 peak 1443 weight 1.00000E+00 volume 2.79743E+05 ppm1 7.252 ppm2 0.463 !2
ASSI {275} ( resid 170 and name HG1#) ( resid 173 and name HD# ) 3.763 2.063 2.492 peak 2565 weight 1.00000E+00 volume 2.43584E+05 ppm1 6.987 ppm2 0.471 !1
ASSI {276} (( resid 175 and name HB1 )) ( resid 173 and name HE# ) 3.41 1.71 3.161 peak 1440 weight 1.00000E+00 volume 1.68642E+05 ppm1 7.254 ppm2 0.820 !1
ASSI {277} ( resid 173 and name HE# ) (( resid 173 and name HZ )) 2.749 0.949 0.949 peak 1862 weight 1.00000E+00 volume 1.16729E+06 ppm1 7.041 ppm2 7.244
ASSI {278} (( resid 173 and name HZ )) ( resid 98 and name HD1#) 3.376 1.576 1.576 peak 1872 weight 1.00000E+00 volume 3.06282E+05 ppm1 7.038 ppm2 0.304
ASSI {279} (( resid 173 and name HZ )) ( resid 96 and name HG2#) 3.596 1.796 1.796 peak 1873 weight 1.00000E+00 volume 1.96079E+05 ppm1 7.043 ppm2 -0.442
ASSI {280} ( resid 173 and name HD# ) (( resid 173 and name HB1 )) 3.268 1.468 1.468 peak 2554 weight 1.00000E+00 volume 2.52790E+05 ppm1 6.990 ppm2 3.768
ASSI {281} ( resid 173 and name HD# ) (( resid 174 and name HB1 )) 3.505 1.705 1.705 peak 2560 weight 1.00000E+00 volume 1.37534E+05 ppm1 6.981 ppm2 1.663
ASSI {282} ( resid 173 and name HD# ) ( resid 96 and name HG2#) 4.015 2.215 2.215 peak 2567 weight 1.00000E+00 volume 1.42284E+05 ppm1 6.985 ppm2 -0.458
ASSI {283} ( resid 173 and name HE# ) ( resid 94 and name HE# ) 3.15 1.35 1.35 peak 3154 weight 1.00000E+00 volume 5.79511E+05 ppm1 6.841 ppm2 7.241
ASSI {284} ( resid 94 and name HE# ) (( resid 174 and name HG2 )) 3.595 1.895 4.264 peak 2132 weight 1.00000E+00 volume 1.10028E+05 ppm1 6.837 ppm2 1.292 !2
ASSI {285} ( resid 94 and name HD# ) ( resid 175 and name HD# ) 2.765 1.065 2.035 peak 1987 weight 1.00000E+00 volume 1.06677E+06 ppm1 6.644 ppm2 2.789 !2
ASSI {286} ( resid 94 and name HE# ) ( resid 175 and name HD# ) 2.99 1.191 1.191 peak 2122 weight 1.00000E+00 volume 5.47723E+05 ppm1 6.836 ppm2 2.786
ASSI {287} (( resid 175 and name HB2 )) ( resid 94 and name HE# ) 3.248 1.449 1.449 peak 2137 weight 1.00000E+00 volume 2.89669E+05 ppm1 6.828 ppm2 0.176
ASSI {288} ( resid 94 and name HE# ) (( resid 176 and name HB )) 3.059 1.359 2.559 peak 2130 weight 1.00000E+00 volume 4.40262E+05 ppm1 6.840 ppm2 1.625 !1
ASSI {289} ( resid 94 and name HD# ) ( resid 177 and name HG# ) 3.471 1.771 3.001 peak 1998 weight 1.00000E+00 volume 4.88851E+05 ppm1 6.648 ppm2 0.575 !2
ASSI {290} ( resid 94 and name HE# ) ( resid 177 and name HG# ) 3.251 1.551 3.041 peak 2136 weight 1.00000E+00 volume 8.15335E+05 ppm1 6.839 ppm2 0.582 !2
!ASSI {291} ( resid 70 and name HE# ) (( resid 76 and name HB2 )) 3.603 1.903 4.602 peak 2284 weight 1.00000E+00 volume 1.12818E+05 ppm1 6.516 ppm2 1.437 !3
!ASSI {292} ( resid 104 and name HD# ) (( resid 159 and name HG1 )) 3.391 1.691 5.181 peak 2362 weight 1.00000E+00 volume 2.01074E+05 ppm1 6.591 ppm2 1.194 !4
!ASSI {293} (( resid 29 and name HB2 )) ( resid 33 and name HD# ) 3.105 1.405 5.045 peak 1529 weight 1.00000E+00 volume 3.66480E+05 ppm1 6.752 ppm2 2.683 !3
!ASSI {294} (( resid 47 and name HD1 )) (( resid 65 and name HA1 )) 3.241 1.541 5.981 peak 2678 weight 1.00000E+00 volume 1.58823E+05 ppm1 6.969 ppm2 3.886 !3
!ASSI {295} ( resid 58 and name HE# ) (( resid 57 and name HA1 )) 2.982 1.282 5.053 peak 2426 weight 1.00000E+00 volume 5.63862E+05 ppm1 6.834 ppm2 4.287 !4
!ASSI {296} (( resid 137 and name HZ2 )) (( resid 118 and name HG12)) 2.963 1.263 5.593 peak 2726 weight 1.00000E+00 volume 2.98338E+05 ppm1 7.076 ppm2 1.516 !4
!ASSI {297} (( resid 160 and name HB1 )) ( resid 150 and name HE# ) 3.558 1.858 5.378 peak 2254 weight 1.00000E+00 volume 1.22808E+05 ppm1 6.716 ppm2 1.007 !4
!ASSI {298} ( resid 104 and name HD# ) (( resid 157 and name HB2 )) 3.249 1.549 4.859 peak 2355 weight 1.00000E+00 volume 2.41048E+05 ppm1 6.598 ppm2 2.783 !4
!ASSI {299} (( resid 130 and name HB1 )) ( resid 122 and name HE# ) 3.154 1.454 7.253 peak 1779 weight 1.00000E+00 volume 3.64608E+05 ppm1 7.340 ppm2 2.809 !4
!ASSI {300} ( resid 10 and name HD# ) (( resid 78 and name HB1 )) 3.258 1.558 6.718 peak 1682 weight 1.00000E+00 volume 2.61321E+05 ppm1 6.542 ppm2 2.592 !3
!ASSI {301} ( resid 30 and name HE# ) (( resid 53 and name HD2 )) 3.361 1.661 5.061 peak 2175 weight 1.00000E+00 volume 2.44208E+05 ppm1 6.385 ppm2 3.589 !2
!ASSI {302} (( resid 55 and name HZ )) (( resid 54 and name HD22)) 2.835 1.135 7.124 peak 1565 weight 1.00000E+00 volume 4.77212E+05 ppm1 7.187 ppm2 6.815 !3
!ASSI {303} (( resid 87 and name HD2 )) (( resid 135 and name HA1 )) 3.2 1.5 4.97 peak 2450 weight 1.00000E+00 volume 1.55370E+05 ppm1 7.181 ppm2 3.234 !3
!ASSI {304} ( resid 10 and name HD# ) (( resid 36 and name HG2 )) 3.647 1.947 4.747 peak 1687 weight 1.00000E+00 volume 1.02044E+05 ppm1 6.552 ppm2 1.545 !2
!ASSI {305} ( resid 104 and name HD# ) (( resid 98 and name HG12)) 3.442 1.742 5.282 peak 2361 weight 1.00000E+00 volume 1.79842E+05 ppm1 6.594 ppm2 1.355 !3
!ASSI {306} ( resid 145 and name HD# ) (( resid 74 and name HG1 )) 3.474 1.774 5.614 peak 2307 weight 1.00000E+00 volume 1.51914E+05 ppm1 6.698 ppm2 2.594 !3
!ASSI {307} ( resid 30 and name HD# ) (( resid 19 and name HG1 )) 3.454 1.754 7.434 peak 2384 weight 1.00000E+00 volume 1.53052E+05 ppm1 6.866 ppm2 1.932 !4
!ASSI {308} (( resid 73 and name HZ3 )) (( resid 69 and name HB1 )) 3.143 1.443 7.603 peak 2205 weight 1.00000E+00 volume 1.62666E+05 ppm1 6.661 ppm2 1.766 !3
!ASSI {309} ( resid 58 and name HE# ) (( resid 149 and name HG1 )) 3.081 1.381 7.641 peak 2436 weight 1.00000E+00 volume 3.84213E+05 ppm1 6.838 ppm2 2.510 !4
!ASSI {310} (( resid 73 and name HZ2 )) (( resid 83 and name HB1 )) 3.325 1.625 7.735 peak 3367 weight 1.00000E+00 volume 1.19690E+05 ppm1 7.303 ppm2 3.633 !3
ASSI {0} (( resid 30 and name HZ )) (( resid 10 and name HN )) 3.222 1.522 2.242 peak 187 weight 1.00000E+00 volume 9.15374E+04 ppm1 5.778 ppm2 8.667 !1
ASSI {1} ( resid 16 and name HE# ) (( resid 67 and name HA )) 3.304 1.504 1.504 peak 151 weight 1.00000E+00 volume 1.66794E+05 ppm1 7.280 ppm2 5.186
ASSI {2} ( resid 16 and name HE# ) (( resid 68 and name HA )) 3.094 1.294 1.294 peak 157 weight 1.00000E+00 volume 2.74281E+05 ppm1 7.279 ppm2 3.707
ASSI {3} ( resid 21 and name HE# ) (( resid 8 and name HN )) 3.401 1.701 4.291 peak 545 weight 1.00000E+00 volume 1.45806E+05 ppm1 6.336 ppm2 8.494 !2
ASSI {4} (( resid 47 and name HH2 )) (( resid 26 and name HN )) 3.012 1.212 1.212 peak 500 weight 1.00000E+00 volume 1.71638E+05 ppm1 6.656 ppm2 8.186
ASSI {5} (( resid 31 and name HD2 )) (( resid 32 and name HN )) 3.131 1.331 1.331 peak 1141 weight 1.00000E+00 volume 1.27067E+05 ppm1 7.130 ppm2 7.660
ASSI {6} (( resid 47 and name HD1 )) (( resid 45 and name HN )) 3.151 1.35 1.35 peak 1275 weight 1.00000E+00 volume 1.10128E+05 ppm1 6.965 ppm2 8.118
ASSI {7} (( resid 47 and name HZ2 )) (( resid 9 and name HN )) 2.976 1.276 5.096 peak 668 weight 1.00000E+00 volume 2.02477E+05 ppm1 6.958 ppm2 8.383 !2
ASSI {8} ( resid 55 and name HE# ) (( resid 83 and name HN )) 3.218 1.418 1.418 peak 1380 weight 1.00000E+00 volume 1.90016E+05 ppm1 7.400 ppm2 9.729
ASSI {9} ( resid 70 and name HD# ) (( resid 69 and name HN )) 3.314 1.614 2.934 peak 424 weight 1.00000E+00 volume 1.41538E+05 ppm1 6.586 ppm2 6.936 !2
ASSI {10} ( resid 70 and name HE# ) (( resid 72 and name HN )) 3.423 1.723 3.253 peak 871 weight 1.00000E+00 volume 1.33375E+05 ppm1 6.519 ppm2 8.008 !2
ASSI {11} ( resid 70 and name HE# ) (( resid 77 and name HA )) 2.909 1.209 2.679 peak 880 weight 1.00000E+00 volume 4.74058E+05 ppm1 6.514 ppm2 3.627 !3
ASSI {12} (( resid 73 and name HZ3 )) (( resid 76 and name HN )) 3.15 1.45 4.05 peak 800 weight 1.00000E+00 volume 1.31772E+05 ppm1 6.665 ppm2 7.515 !2
ASSI {13} (( resid 73 and name HZ3 )) (( resid 78 and name HA )) 3.261 1.561 3.391 peak 804 weight 1.00000E+00 volume 8.92334E+04 ppm1 6.666 ppm2 4.594 !2
ASSI {14} (( resid 73 and name HZ2 )) (( resid 80 and name HN )) 2.989 1.289 3.509 peak 1106 weight 1.00000E+00 volume 1.98378E+05 ppm1 7.305 ppm2 7.119 !2
ASSI {15} (( resid 73 and name HZ2 )) (( resid 73 and name HA )) 3.08 1.38 4.96 peak 1112 weight 1.00000E+00 volume 1.31465E+05 ppm1 7.301 ppm2 5.289 !2
ASSI {16} (( resid 87 and name HE1 )) (( resid 87 and name HA )) 3.098 1.398 3.068 peak 1319 weight 1.00000E+00 volume 1.62552E+05 ppm1 8.491 ppm2 4.631 !2
ASSI {17} ( resid 109 and name HE# ) (( resid 100 and name HN )) 3.564 1.864 3.434 peak 686 weight 1.00000E+00 volume 7.45097E+04 ppm1 6.935 ppm2 8.899 !2
ASSI {18} ( resid 104 and name HE# ) (( resid 131 and name HA )) 3.51 1.71 1.71 peak 519 weight 1.00000E+00 volume 9.51802E+04 ppm1 7.231 ppm2 5.207
ASSI {19} ( resid 104 and name HD# ) (( resid 131 and name HA )) 3.423 1.623 1.623 peak 955 weight 1.00000E+00 volume 1.02338E+05 ppm1 6.605 ppm2 5.209
ASSI {20} ( resid 109 and name HD# ) (( resid 108 and name HA )) 3.142 1.442 2.062 peak 311 weight 1.00000E+00 volume 2.47630E+05 ppm1 7.006 ppm2 4.970 !1
ASSI {21} ( resid 109 and name HD# ) (( resid 109 and name HN )) 3.034 1.234 1.234 peak 302 weight 1.00000E+00 volume 3.25331E+05 ppm1 7.009 ppm2 8.192
ASSI {22} ( resid 99 and name HE# ) (( resid 109 and name HA )) 3.275 1.575 4.295 peak 780 weight 1.00000E+00 volume 1.84809E+05 ppm1 6.390 ppm2 4.558 !2
ASSI {23} (( resid 137 and name HZ2 )) (( resid 112 and name HA )) 2.819 1.119 4.339 peak 1327 weight 1.00000E+00 volume 3.28697E+05 ppm1 7.071 ppm2 5.205 !3
ASSI {24} ( resid 94 and name HD# ) (( resid 113 and name HA )) 3.336 1.536 1.536 peak 585 weight 1.00000E+00 volume 1.49714E+05 ppm1 6.651 ppm2 4.719
ASSI {25} ( resid 94 and name HE# ) (( resid 113 and name HN )) 3.226 1.425 1.425 peak 712 weight 1.00000E+00 volume 1.81617E+05 ppm1 6.838 ppm2 8.430
ASSI {26} (( resid 122 and name HZ )) (( resid 114 and name HA )) 3.195 1.495 5.895 peak 57 weight 1.00000E+00 volume 1.39967E+05 ppm1 7.162 ppm2 4.761 !4
ASSI {27} ( resid 145 and name HE# ) (( resid 115 and name HN )) 2.811 1.011 1.011 peak 334 weight 1.00000E+00 volume 6.04242E+05 ppm1 6.720 ppm2 9.002
ASSI {28} (( resid 137 and name HZ2 )) (( resid 115 and name HN )) 2.724 1.024 3.563 peak 1324 weight 1.00000E+00 volume 4.16817E+05 ppm1 7.078 ppm2 8.995 !3
ASSI {29} (( resid 128 and name HE1 )) (( resid 168 and name HA )) 3.155 1.455 3.795 peak 649 weight 1.00000E+00 volume 1.39179E+05 ppm1 8.564 ppm2 4.621 !2
ASSI {30} (( resid 163 and name HZ3 )) (( resid 130 and name HN )) 3.25 1.45 1.45 peak 565 weight 1.00000E+00 volume 9.40355E+04 ppm1 6.472 ppm2 9.932
ASSI {31} ( resid 139 and name HE# ) (( resid 130 and name HA )) 3.362 1.662 3.442 peak 1127 weight 1.00000E+00 volume 1.54445E+05 ppm1 5.453 ppm2 5.783 !2
ASSI {32} ( resid 150 and name HE# ) (( resid 139 and name HN )) 3.331 1.631 3.751 peak 843 weight 1.00000E+00 volume 1.52461E+05 ppm1 6.713 ppm2 8.997 !2
ASSI {33} ( resid 139 and name HD# ) (( resid 173 and name HA )) 3.037 1.337 2.636 peak 921 weight 1.00000E+00 volume 3.12210E+05 ppm1 6.171 ppm2 6.335 !2
ASSI {34} ( resid 145 and name HE# ) (( resid 145 and name HN )) 3.165 1.365 1.365 peak 332 weight 1.00000E+00 volume 2.44007E+05 ppm1 6.723 ppm2 7.853
ASSI {35} ( resid 145 and name HE# ) (( resid 174 and name HN )) 3.313 1.613 2.163 peak 335 weight 1.00000E+00 volume 1.68541E+05 ppm1 6.722 ppm2 9.545 !1
ASSI {36} ( resid 145 and name HE# ) (( resid 173 and name HA )) 3.164 1.464 1.964 peak 336 weight 1.00000E+00 volume 2.08958E+05 ppm1 6.722 ppm2 6.384 !1
ASSI {37} (( resid 172 and name HA )) ( resid 145 and name HE# ) 3.164 1.464 3.084 peak 340 weight 1.00000E+00 volume 2.23869E+05 ppm1 6.721 ppm2 4.570 !2
ASSI {38} (( resid 174 and name HA )) ( resid 145 and name HE# ) 3.163 1.363 1.363 peak 1528 weight 1.00000E+00 volume 2.38579E+05 ppm1 6.724 ppm2 5.258
ASSI {39} ( resid 150 and name HE# ) (( resid 169 and name HN )) 2.955 1.255 5.175 peak 838 weight 1.00000E+00 volume 3.81967E+05 ppm1 6.717 ppm2 7.434 !3
ASSI {40} ( resid 150 and name HE# ) (( resid 166 and name HN )) 2.991 1.291 1.691 peak 840 weight 1.00000E+00 volume 3.62606E+05 ppm1 6.714 ppm2 8.658 !1
ASSI {41} (( resid 163 and name HE3 )) (( resid 163 and name HN )) 3.237 1.437 1.437 peak 634 weight 1.00000E+00 volume 1.03435E+05 ppm1 7.101 ppm2 7.620
!ASSI {42} ( resid 10 and name HD# ) (( resid 50 and name HN )) 3.521 1.821 4.581 peak 277 weight 1.00000E+00 volume 9.21766E+04 ppm1 6.547 ppm2 8.842 !4
!ASSI {43} ( resid 122 and name HD# ) (( resid 171 and name HA )) 3.304 1.604 5.204 peak 1202 weight 1.00000E+00 volume 1.56032E+05 ppm1 6.588 ppm2 4.734 !4
!ASSI {44} ( resid 104 and name HD# ) (( resid 156 and name HA )) 3.28 1.58 4.87 peak 958 weight 1.00000E+00 volume 1.53225E+05 ppm1 6.606 ppm2 3.946 !4
!ASSI {45} ( resid 104 and name HD# ) (( resid 156 and name HN )) 3.163 1.463 5.723 peak 1717 weight 1.00000E+00 volume 2.37675E+05 ppm1 6.606 ppm2 7.975 !3
!ASSI {46} ( resid 99 and name HD# ) (( resid 156 and name HA )) 3.264 1.564 4.914 peak 1371 weight 1.00000E+00 volume 1.79548E+05 ppm1 6.690 ppm2 3.979 !2
ASSI {0} ( resid 10 and name HE# ) (( resid 30 and name HZ )) 3.399 1.599 1.599 peak 186 weight 1.00000E+00 volume 1.30805E+05 ppm1 5.780 ppm2 7.086
ASSI {1} ( resid 10 and name HE# ) ( resid 21 and name HE# ) 3.38 1.68 4.31 peak 540 weight 1.00000E+00 volume 2.93599E+05 ppm1 6.340 ppm2 7.086 !2
ASSI {2} ( resid 10 and name HD# ) (( resid 73 and name HH2 )) 3.308 1.608 1.968 peak 1175 weight 1.00000E+00 volume 1.60718E+05 ppm1 6.665 ppm2 6.513 !1
ASSI {3} ( resid 10 and name HE# ) (( resid 73 and name HH2 )) 3.304 1.604 2.934 peak 1176 weight 1.00000E+00 volume 1.60944E+05 ppm1 6.668 ppm2 7.079 !1
ASSI {4} ( resid 10 and name HE# ) (( resid 83 and name HB1 )) 3.396 1.596 1.596 peak 1760 weight 1.00000E+00 volume 1.18518E+05 ppm1 7.069 ppm2 3.593
ASSI {5} ( resid 10 and name HE# ) (( resid 21 and name HB2 )) 3.187 1.487 3.507 peak 1764 weight 1.00000E+00 volume 1.94460E+05 ppm1 7.068 ppm2 2.408 !2
ASSI {6} ( resid 10 and name HE# ) ( resid 8 and name HD1#) 4.252 2.452 2.452 peak 1772 weight 1.00000E+00 volume 5.60028E+04 ppm1 7.070 ppm2 -0.080
ASSI {7} (( resid 16 and name HZ )) (( resid 15 and name HD21)) 3.117 1.417 3.767 peak 612 weight 1.00000E+00 volume 1.44431E+05 ppm1 6.896 ppm2 7.479 !2
ASSI {8} ( resid 16 and name HE# ) (( resid 39 and name HB2 )) 3.209 1.409 1.409 peak 154 weight 1.00000E+00 volume 2.10024E+05 ppm1 7.281 ppm2 4.314
ASSI {9} ( resid 16 and name HE# ) (( resid 41 and name HG2 )) 3.112 1.312 1.312 peak 167 weight 1.00000E+00 volume 2.79768E+05 ppm1 7.278 ppm2 0.810
ASSI {10} ( resid 16 and name HD# ) ( resid 16 and name HE# ) 2.688 0.888 0.888 peak 1260 weight 1.00000E+00 volume 1.97667E+06 ppm1 6.777 ppm2 7.280
ASSI {11} ( resid 16 and name HD# ) (( resid 41 and name HG2 )) 3.349 1.549 1.549 peak 1274 weight 1.00000E+00 volume 1.32005E+05 ppm1 6.773 ppm2 0.814
ASSI {12} ( resid 16 and name HD# ) (( resid 16 and name HB2 )) 2.681 0.8815 0.8815 peak 1833 weight 1.00000E+00 volume 9.46956E+05 ppm1 6.779 ppm2 2.964
ASSI {13} (( resid 21 and name HB1 )) ( resid 33 and name HD# ) 2.876 1.176 3.316 peak 135 weight 1.00000E+00 volume 5.17322E+05 ppm1 6.753 ppm2 2.771 !3
ASSI {14} (( resid 30 and name HB2 )) (( resid 30 and name HZ )) 3.227 1.527 2.527 peak 189 weight 1.00000E+00 volume 1.03336E+05 ppm1 5.787 ppm2 2.679 !1
ASSI {15} (( resid 31 and name HD2 )) (( resid 31 and name HB1 )) 2.703 0.9025 0.9025 peak 1149 weight 1.00000E+00 volume 4.70266E+05 ppm1 7.128 ppm2 3.066
ASSI {16} (( resid 47 and name HH2 )) (( resid 47 and name HE3 )) 2.872 1.172 1.642 peak 98 weight 1.00000E+00 volume 2.85705E+05 ppm1 7.197 ppm2 6.684 !1
ASSI {17} ( resid 58 and name HD# ) (( resid 51 and name HB2 )) 2.956 1.156 1.156 peak 760 weight 1.00000E+00 volume 4.07030E+05 ppm1 7.224 ppm2 2.640
ASSI {18} (( resid 55 and name HZ )) (( resid 53 and name HB1 )) 3.208 1.508 5.908 peak 181 weight 1.00000E+00 volume 9.83221E+04 ppm1 7.187 ppm2 1.575 !2
ASSI {19} ( resid 84 and name HD# ) ( resid 55 and name HD# ) 3.362 1.562 1.562 peak 1101 weight 1.00000E+00 volume 1.38807E+05 ppm1 6.808 ppm2 2.356
ASSI {20} ( resid 58 and name HD# ) ( resid 76 and name HD2#) 3.309 1.609 2.039 peak 769 weight 1.00000E+00 volume 4.88930E+05 ppm1 7.226 ppm2 0.619 !1
ASSI {21} ( resid 58 and name HE# ) ( resid 76 and name HD1#) 3.102 1.402 2.412 peak 1052 weight 1.00000E+00 volume 8.03974E+05 ppm1 6.833 ppm2 0.764 !1
ASSI {22} (( resid 77 and name HB1 )) ( resid 70 and name HD# ) 3.343 1.643 3.612 peak 444 weight 1.00000E+00 volume 1.45814E+05 ppm1 6.577 ppm2 3.298 !3
ASSI {23} (( resid 73 and name HZ3 )) ( resid 70 and name HE# ) 2.328 0.628 7.048 peak 863 weight 1.00000E+00 volume 3.44149E+06 ppm1 6.518 ppm2 6.638 !4
ASSI {24} (( resid 70 and name HB1 )) ( resid 70 and name HE# ) 2.938 1.238 1.838 peak 887 weight 1.00000E+00 volume 4.29940E+05 ppm1 6.516 ppm2 2.279 !1
ASSI {25} ( resid 70 and name HE# ) (( resid 71 and name HG2 )) 2.822 1.022 1.022 peak 888 weight 1.00000E+00 volume 6.28800E+05 ppm1 6.514 ppm2 2.118
ASSI {26} ( resid 70 and name HE# ) ( resid 76 and name HD1#) 3.926 2.226 5.776 peak 893 weight 1.00000E+00 volume 1.28611E+05 ppm1 6.509 ppm2 0.770 !2
ASSI {27} (( resid 70 and name HB2 )) (( resid 73 and name HZ2 )) 2.743 1.043 1.893 peak 1120 weight 1.00000E+00 volume 3.68511E+05 ppm1 7.298 ppm2 2.215 !1
ASSI {28} (( resid 73 and name HZ2 )) (( resid 80 and name HB1 )) 3.167 1.467 4.127 peak 1122 weight 1.00000E+00 volume 1.09731E+05 ppm1 7.284 ppm2 1.538 !2
ASSI {29} (( resid 73 and name HH2 )) (( resid 79 and name HB2 )) 3.079 1.379 5.739 peak 1185 weight 1.00000E+00 volume 1.51961E+05 ppm1 6.658 ppm2 1.928 !3
ASSI {30} ( resid 99 and name HD# ) (( resid 100 and name HB2 )) 3.399 1.699 2.919 peak 1374 weight 1.00000E+00 volume 1.32160E+05 ppm1 6.688 ppm2 2.279 !1
ASSI {31} (( resid 163 and name HZ3 )) (( resid 102 and name HA2 )) 3.064 1.364 3.554 peak 568 weight 1.00000E+00 volume 1.42429E+05 ppm1 6.468 ppm2 3.805 !3
ASSI {32} ( resid 104 and name HE# ) (( resid 104 and name HZ )) 2.619 0.819 0.819 peak 513 weight 1.00000E+00 volume 1.19375E+06 ppm1 7.227 ppm2 6.887
ASSI {33} ( resid 104 and name HE# ) (( resid 160 and name HD1 )) 3.24 1.54 5.59 peak 525 weight 1.00000E+00 volume 1.88978E+05 ppm1 7.229 ppm2 3.451 !2
ASSI {34} ( resid 104 and name HD# ) ( resid 158 and name HG# ) 3.074 1.374 3.194 peak 966 weight 1.00000E+00 volume 2.71297E+05 ppm1 6.596 ppm2 1.734 !3
ASSI {35} ( resid 104 and name HD# ) ( resid 104 and name HE# ) 2.802 1.002 1.002 peak 1715 weight 1.00000E+00 volume 1.31922E+06 ppm1 6.607 ppm2 7.220
ASSI {36} (( resid 98 and name HG11)) ( resid 109 and name HD# ) 2.934 1.234 2.694 peak 328 weight 1.00000E+00 volume 4.30810E+05 ppm1 7.009 ppm2 0.706 !2
ASSI {37} ( resid 109 and name HE# ) ( resid 122 and name HE# ) 3.341 1.641 2.112 peak 683 weight 1.00000E+00 volume 2.62292E+05 ppm1 6.946 ppm2 7.370 !1
ASSI {38} (( resid 122 and name HZ )) ( resid 110 and name HG# ) 2.989 1.289 2.819 peak 62 weight 1.00000E+00 volume 1.70408E+05 ppm1 7.164 ppm2 2.054 !1
OR {38} (( resid 110 and name HB2 )) (( resid 122 and name HZ ))
ASSI {39} ( resid 111 and name HG2#) ( resid 94 and name HE# ) 3.593 1.893 2.593 peak 738 weight 1.00000E+00 volume 2.29617E+05 ppm1 6.837 ppm2 1.442 !1
ASSI {40} ( resid 122 and name HE# ) ( resid 118 and name HD1#) 3.843 2.042 2.042 peak 395 weight 1.00000E+00 volume 1.41926E+05 ppm1 7.346 ppm2 0.675
ASSI {41} ( resid 122 and name HD# ) ( resid 118 and name HD1#) 3.898 2.098 2.098 peak 1214 weight 1.00000E+00 volume 1.34700E+05 ppm1 6.595 ppm2 0.676
ASSI {42} (( resid 123 and name HE1 )) (( resid 120 and name HG1 )) 3.063 1.363 3.263 peak 206 weight 1.00000E+00 volume 1.64067E+05 ppm1 8.542 ppm2 2.294 !2
ASSI {43} ( resid 122 and name HE# ) (( resid 121 and name HG1 )) 3.189 1.389 1.389 peak 392 weight 1.00000E+00 volume 2.26692E+05 ppm1 7.350 ppm2 1.208
ASSI {44} (( resid 137 and name HH2 )) (( resid 122 and name HZ )) 2.881 1.181 5.701 peak 54 weight 1.00000E+00 volume 2.52598E+05 ppm1 7.172 ppm2 6.880 !4
ASSI {45} (( resid 123 and name HE1 )) (( resid 123 and name HD2 )) 3.034 1.234 1.234 peak 199 weight 1.00000E+00 volume 1.87323E+05 ppm1 8.541 ppm2 7.246
ASSI {46} (( resid 123 and name HE1 )) ( resid 123 and name HB# ) 2.974 1.274 1.904 peak 204 weight 1.00000E+00 volume 2.15140E+05 ppm1 8.541 ppm2 3.489 !1
ASSI {47} (( resid 128 and name HE1 )) (( resid 125 and name HB1 )) 3.011 1.311 4.561 peak 658 weight 1.00000E+00 volume 2.30609E+05 ppm1 8.565 ppm2 1.878 !2
ASSI {48} (( resid 128 and name HD2 )) (( resid 128 and name HB2 )) 2.731 1.031 1.361 peak 259 weight 1.00000E+00 volume 4.15345E+05 ppm1 7.247 ppm2 3.167 !1
ASSI {49} (( resid 128 and name HE1 )) (( resid 168 and name HD1 )) 2.928 1.228 4.147 peak 652 weight 1.00000E+00 volume 2.23858E+05 ppm1 8.566 ppm2 3.679 !2
ASSI {50} (( resid 137 and name HH2 )) (( resid 96 and name HG11)) 3.147 1.447 2.577 peak 16 weight 1.00000E+00 volume 1.24516E+05 ppm1 6.902 ppm2 0.884 !1
ASSI {51} (( resid 137 and name HH2 )) (( resid 96 and name HB )) 3.101 1.401 2.131 peak 18 weight 1.00000E+00 volume 1.64632E+05 ppm1 6.909 ppm2 0.087 !1
ASSI {52} (( resid 137 and name HD1 )) (( resid 137 and name HZ2 )) 2.825 1.125 2.286 peak 817 weight 1.00000E+00 volume 2.78666E+05 ppm1 6.904 ppm2 7.043 !1
ASSI {53} (( resid 137 and name HD1 )) (( resid 174 and name HE )) 3.144 1.444 6.534 peak 818 weight 1.00000E+00 volume 1.15457E+05 ppm1 6.906 ppm2 6.679 !3
ASSI {54} ( resid 139 and name HE# ) ( resid 98 and name HG2#) 3.558 1.758 1.758 peak 1138 weight 1.00000E+00 volume 2.38475E+05 ppm1 5.457 ppm2 0.440
ASSI {55} ( resid 145 and name HE# ) ( resid 172 and name HB# ) 2.927 1.227 1.627 peak 341 weight 1.00000E+00 volume 4.35657E+05 ppm1 6.722 ppm2 4.222 !1
ASSI {56} ( resid 145 and name HE# ) (( resid 145 and name HB1 )) 2.995 1.295 1.775 peak 346 weight 1.00000E+00 volume 3.56500E+05 ppm1 6.722 ppm2 2.950 !1
ASSI {57} (( resid 174 and name HD2 )) ( resid 145 and name HE# ) 3.194 1.394 1.394 peak 350 weight 1.00000E+00 volume 2.16578E+05 ppm1 6.721 ppm2 2.147
ASSI {58} ( resid 145 and name HE# ) (( resid 174 and name HG2 )) 3.222 1.422 1.422 peak 355 weight 1.00000E+00 volume 1.89468E+05 ppm1 6.717 ppm2 1.312
ASSI {59} ( resid 145 and name HD# ) (( resid 174 and name HD2 )) 3.174 1.374 1.374 peak 916 weight 1.00000E+00 volume 2.19463E+05 ppm1 6.696 ppm2 2.137
ASSI {60} ( resid 145 and name HD# ) (( resid 174 and name HB1 )) 3.114 1.314 1.314 peak 918 weight 1.00000E+00 volume 2.52408E+05 ppm1 6.696 ppm2 1.690
ASSI {61} (( resid 163 and name HZ2 )) (( resid 163 and name HE3 )) 3.232 1.532 2.492 peak 633 weight 1.00000E+00 volume 9.45544E+04 ppm1 7.089 ppm2 7.305 !2
ASSI {62} ( resid 173 and name HD# ) ( resid 172 and name HB# ) 3.306 1.506 1.506 peak 1160 weight 1.00000E+00 volume 1.67481E+05 ppm1 6.986 ppm2 4.249
ASSI {63} ( resid 173 and name HE# ) ( resid 95 and name HG# ) 3.218 1.518 5.098 peak 46 weight 1.00000E+00 volume 1.91731E+05 ppm1 7.246 ppm2 1.235 !2
!ASSI {64} (( resid 73 and name HE3 )) ( resid 76 and name HD2#) 3.481 1.781 4.851 peak 1365 weight 1.00000E+00 volume 1.38564E+05 ppm1 6.406 ppm2 0.571 !4
!ASSI {65} (( resid 130 and name HB2 )) ( resid 109 and name HD# ) 3.178 1.478 5.558 peak 316 weight 1.00000E+00 volume 2.08689E+05 ppm1 7.006 ppm2 3.008 !3
!ASSI {66} ( resid 58 and name HE# ) ( resid 142 and name HD2#) 3.675 1.975 5.125 peak 1050 weight 1.00000E+00 volume 2.09561E+05 ppm1 6.836 ppm2 0.947 !3
!ASSI {67} ( resid 170 and name HG2#) ( resid 145 and name HE# ) 3.888 2.188 6.118 peak 357 weight 1.00000E+00 volume 1.24913E+05 ppm1 6.717 ppm2 0.830 !4
!ASSI {68} (( resid 73 and name HZ3 )) (( resid 51 and name HG1 )) 3.054 1.354 7.634 peak 810 weight 1.00000E+00 volume 1.51835E+05 ppm1 6.660 ppm2 1.959 !3
!ASSI {69} (( resid 73 and name HZ3 )) (( resid 69 and name HB2 )) 3.16 1.46 8.17 peak 809 weight 1.00000E+00 volume 1.24717E+05 ppm1 6.671 ppm2 2.155 !3
!ASSI {70} ( resid 94 and name HE# ) (( resid 93 and name HB1 )) 3.133 1.433 6.903 peak 734 weight 1.00000E+00 volume 2.25198E+05 ppm1 6.838 ppm2 1.980 !3
!ASSI {71} (( resid 137 and name HD1 )) (( resid 115 and name HB1 )) 2.856 1.156 8.436 peak 829 weight 1.00000E+00 volume 2.83282E+05 ppm1 6.892 ppm2 1.065 !3
ASSI {0} ( resid 1 and name HA# ) (( resid 2 and name HN )) 3.702 1.902 1.902 peak 18967 weight 1.00000E+00 volume 1.87427E+05 ppm1 3.901 ppm2 8.721
ASSI {1} (( resid 2 and name HB1 )) (( resid 2 and name HA )) 2.673 0.8735 0.8735 peak 18760 weight 1.00000E+00 volume 2.31657E+06 ppm1 3.895 ppm2 4.528
ASSI {2} (( resid 2 and name HB2 )) (( resid 2 and name HA )) 2.743 0.9425 0.9425 peak 18761 weight 1.00000E+00 volume 1.77416E+06 ppm1 3.861 ppm2 4.529
ASSI {3} (( resid 2 and name HB2 )) (( resid 3 and name HN )) 2.962 1.162 1.162 peak 18762 weight 1.00000E+00 volume 7.98313E+05 ppm1 3.863 ppm2 8.670
ASSI {4} (( resid 2 and name HB1 )) (( resid 3 and name HN )) 2.864 1.164 1.594 peak 18763 weight 1.00000E+00 volume 1.09049E+06 ppm1 3.896 ppm2 8.670 !1
ASSI {5} (( resid 3 and name HA )) (( resid 3 and name HB2 )) 2.757 0.9575 0.9575 peak 16401 weight 1.00000E+00 volume 1.79491E+06 ppm1 1.801 ppm2 4.430
ASSI {6} (( resid 3 and name HG2 )) (( resid 3 and name HA )) 3.194 1.394 1.394 peak 17895 weight 1.00000E+00 volume 4.66682E+05 ppm1 1.477 ppm2 4.439
ASSI {7} (( resid 3 and name HA )) (( resid 3 and name HB1 )) 2.526 0.7255 0.7255 peak 20539 weight 1.00000E+00 volume 3.85876E+06 ppm1 4.435 ppm2 1.890
ASSI {8} (( resid 3 and name HG1 )) (( resid 3 and name HA )) 2.854 1.054 1.054 peak 20540 weight 1.00000E+00 volume 1.26455E+06 ppm1 4.439 ppm2 1.453
ASSI {9} (( resid 3 and name HA )) ( resid 4 and name HG2#) 3.807 2.107 2.557 peak 20541 weight 1.00000E+00 volume 3.45422E+05 ppm1 4.439 ppm2 1.225 !1
ASSI {10} ( resid 3 and name HD# ) (( resid 3 and name HA )) 2.861 1.161 1.781 peak 20545 weight 1.00000E+00 volume 1.18996E+06 ppm1 4.445 ppm2 1.689 !1
ASSI {11} (( resid 4 and name HA )) (( resid 4 and name HN )) 2.705 0.905 0.905 peak 13777 weight 1.00000E+00 volume 2.11070E+06 ppm1 4.373 ppm2 8.226
ASSI {12} ( resid 6 and name HG2#) (( resid 6 and name HA )) 3.096 1.296 1.296 peak 13867 weight 1.00000E+00 volume 2.02973E+06 ppm1 0.991 ppm2 4.529
ASSI {13} (( resid 7 and name HA )) ( resid 6 and name HG2#) 3.901 2.101 2.101 peak 13869 weight 1.00000E+00 volume 2.93422E+05 ppm1 0.993 ppm2 5.007
ASSI {14} (( resid 8 and name HN )) ( resid 6 and name HG2#) 3.646 1.946 3.376 peak 13875 weight 1.00000E+00 volume 5.07662E+05 ppm1 0.989 ppm2 8.465 !1
ASSI {15} (( resid 64 and name HG2 )) (( resid 6 and name HA )) 3.78 1.98 1.98 peak 15081 weight 1.00000E+00 volume 1.27278E+05 ppm1 4.546 ppm2 2.479
ASSI {16} (( resid 7 and name HG2 )) (( resid 6 and name HA )) 3.605 1.905 2.835 peak 15085 weight 1.00000E+00 volume 1.74969E+05 ppm1 4.539 ppm2 1.199 !1
ASSI {17} ( resid 88 and name HD2#) (( resid 6 and name HA )) 4.141 2.441 3.431 peak 15087 weight 1.00000E+00 volume 1.77726E+05 ppm1 4.538 ppm2 0.791 !2
ASSI {18} (( resid 7 and name HA )) (( resid 6 and name HA )) 3.376 1.576 1.576 peak 15088 weight 1.00000E+00 volume 2.96010E+05 ppm1 4.539 ppm2 5.005
ASSI {19} (( resid 7 and name HG2 )) (( resid 9 and name HA )) 3.294 1.594 2.124 peak 10947 weight 1.00000E+00 volume 3.54345E+05 ppm1 1.198 ppm2 4.613 !1
ASSI {20} (( resid 7 and name HG1 )) (( resid 9 and name HA )) 3.242 1.542 2.822 peak 10948 weight 1.00000E+00 volume 4.06867E+05 ppm1 1.168 ppm2 4.613 !2
ASSI {21} (( resid 8 and name HA )) (( resid 7 and name HG2 )) 3.491 1.691 1.691 peak 13562 weight 1.00000E+00 volume 2.22616E+05 ppm1 4.489 ppm2 1.208
ASSI {22} (( resid 7 and name HA )) (( resid 7 and name HD1 )) 3.194 1.394 1.394 peak 17662 weight 1.00000E+00 volume 4.55494E+05 ppm1 4.996 ppm2 1.452
ASSI {23} (( resid 7 and name HA )) (( resid 7 and name HG2 )) 3.051 1.251 1.251 peak 17663 weight 1.00000E+00 volume 6.78810E+05 ppm1 5.005 ppm2 1.201
ASSI {24} (( resid 7 and name HA )) (( resid 8 and name HG11)) 3.704 2.004 2.914 peak 17666 weight 1.00000E+00 volume 1.35356E+05 ppm1 5.004 ppm2 0.525 !1
ASSI {25} (( resid 7 and name HA )) ( resid 8 and name HG2#) 3.819 2.019 2.019 peak 17668 weight 1.00000E+00 volume 3.30618E+05 ppm1 5.004 ppm2 -0.563
ASSI {26} (( resid 8 and name HN )) (( resid 7 and name HA )) 3.023 1.223 1.223 peak 17671 weight 1.00000E+00 volume 7.40526E+05 ppm1 4.999 ppm2 8.467
ASSI {27} (( resid 85 and name HA )) ( resid 8 and name HD1#) 4.143 2.342 2.342 peak 12601 weight 1.00000E+00 volume 1.89253E+05 ppm1 3.206 ppm2 -0.053
ASSI {28} (( resid 8 and name HA )) (( resid 9 and name HB )) 3.33 1.53 1.53 peak 13557 weight 1.00000E+00 volume 3.16250E+05 ppm1 4.494 ppm2 3.517
ASSI {29} (( resid 8 and name HG11)) (( resid 8 and name HA )) 3.072 1.272 1.272 peak 13564 weight 1.00000E+00 volume 6.59878E+05 ppm1 4.486 ppm2 0.522
ASSI {30} (( resid 8 and name HA )) ( resid 8 and name HD1#) 3.623 1.824 1.824 peak 13566 weight 1.00000E+00 volume 5.21374E+05 ppm1 4.485 ppm2 -0.070
ASSI {31} (( resid 8 and name HB )) (( resid 8 and name HA )) 3.059 1.26 1.26 peak 13567 weight 1.00000E+00 volume 6.89751E+05 ppm1 4.492 ppm2 -0.360
ASSI {32} (( resid 8 and name HG12)) (( resid 8 and name HA )) 3.167 1.367 1.367 peak 13570 weight 1.00000E+00 volume 5.29227E+05 ppm1 4.487 ppm2 -0.778
ASSI {33} (( resid 8 and name HA )) (( resid 9 and name HN )) 3.033 1.233 1.233 peak 13573 weight 1.00000E+00 volume 6.94099E+05 ppm1 4.488 ppm2 8.366
ASSI {34} (( resid 9 and name HA )) ( resid 8 and name HD1#) 4.33 2.53 2.53 peak 13924 weight 1.00000E+00 volume 1.21795E+05 ppm1 4.619 ppm2 -0.077
ASSI {35} (( resid 8 and name HG12)) (( resid 9 and name HA )) 3.779 1.979 1.979 peak 13926 weight 1.00000E+00 volume 1.29486E+05 ppm1 4.617 ppm2 -0.781
ASSI {36} (( resid 8 and name HG11)) (( resid 9 and name HN )) 3.436 1.636 1.636 peak 18939 weight 1.00000E+00 volume 2.53311E+05 ppm1 0.520 ppm2 8.364
ASSI {37} (( resid 83 and name HA )) ( resid 8 and name HD1#) 4.557 2.757 2.757 peak 23847 weight 1.00000E+00 volume 9.90974E+04 ppm1 6.457 ppm2 -0.053
ASSI {38} ( resid 9 and name HG2#) (( resid 9 and name HA )) 3.087 1.287 1.287 peak 11729 weight 1.00000E+00 volume 1.99559E+06 ppm1 0.546 ppm2 4.606
ASSI {39} (( resid 10 and name HB1 )) (( resid 11 and name HA )) 3.769 1.969 1.969 peak 13428 weight 1.00000E+00 volume 1.23895E+05 ppm1 2.566 ppm2 5.447
ASSI {40} (( resid 10 and name HB2 )) (( resid 11 and name HA )) 3.939 2.139 2.139 peak 13429 weight 1.00000E+00 volume 8.64047E+04 ppm1 3.170 ppm2 5.440
ASSI {41} (( resid 9 and name HA )) (( resid 10 and name HN )) 3.014 1.215 1.215 peak 13909 weight 1.00000E+00 volume 7.52009E+05 ppm1 4.609 ppm2 8.694
ASSI {42} (( resid 10 and name HB2 )) (( resid 9 and name HA )) 3.764 1.965 1.965 peak 13911 weight 1.00000E+00 volume 1.21523E+05 ppm1 4.615 ppm2 3.156
ASSI {43} (( resid 10 and name HB1 )) (( resid 9 and name HA )) 3.659 1.859 1.859 peak 13914 weight 1.00000E+00 volume 1.46839E+05 ppm1 4.615 ppm2 2.567
ASSI {44} ( resid 10 and name HE# ) (( resid 49 and name HA )) 3.744 1.943 1.943 peak 14410 weight 1.00000E+00 volume 2.61923E+05 ppm1 5.351 ppm2 7.066
ASSI {45} (( resid 10 and name HA )) (( resid 40 and name HA )) 3.147 1.347 1.347 peak 14517 weight 1.00000E+00 volume 5.36216E+05 ppm1 4.635 ppm2 5.376
ASSI {46} (( resid 40 and name HG12)) (( resid 10 and name HA )) 3.067 1.267 1.267 peak 14523 weight 1.00000E+00 volume 6.52051E+05 ppm1 4.639 ppm2 0.720
ASSI {47} ( resid 40 and name HD1#) (( resid 10 and name HA )) 3.939 2.139 2.139 peak 14526 weight 1.00000E+00 volume 2.54905E+05 ppm1 4.638 ppm2 -0.592
ASSI {48} ( resid 10 and name HE# ) (( resid 10 and name HA )) 3.321 1.521 1.521 peak 14531 weight 1.00000E+00 volume 6.73315E+05 ppm1 4.639 ppm2 7.030
ASSI {49} (( resid 37 and name HA )) (( resid 10 and name HB2 )) 3.489 1.688 1.688 peak 16143 weight 1.00000E+00 volume 2.21489E+05 ppm1 5.315 ppm2 3.170
ASSI {50} (( resid 20 and name HA )) (( resid 10 and name HB2 )) 3.663 1.863 1.863 peak 16791 weight 1.00000E+00 volume 1.48669E+05 ppm1 5.724 ppm2 3.165
ASSI {51} (( resid 20 and name HA )) (( resid 10 and name HB1 )) 3.96 2.16 2.16 peak 16794 weight 1.00000E+00 volume 7.61506E+04 ppm1 5.721 ppm2 2.552
ASSI {52} (( resid 37 and name HB1 )) (( resid 10 and name HA )) 3.759 1.959 1.959 peak 18610 weight 1.00000E+00 volume 1.22759E+05 ppm1 2.623 ppm2 4.651
ASSI {53} (( resid 10 and name HA )) ( resid 8 and name HD1#) 4.218 2.418 2.418 peak 20423 weight 1.00000E+00 volume 1.64392E+05 ppm1 -0.078 ppm2 4.653
ASSI {54} ( resid 11 and name HD# ) (( resid 13 and name HA )) 3.889 2.189 2.769 peak 10903 weight 1.00000E+00 volume 1.89619E+05 ppm1 5.404 ppm2 6.755 !1
ASSI {55} (( resid 20 and name HB2 )) (( resid 11 and name HA )) 3.307 1.507 1.507 peak 13754 weight 1.00000E+00 volume 3.55322E+05 ppm1 1.363 ppm2 5.465
ASSI {56} (( resid 20 and name HB1 )) (( resid 11 and name HA )) 3.295 1.494 1.494 peak 13755 weight 1.00000E+00 volume 3.82474E+05 ppm1 1.221 ppm2 5.459
ASSI {57} (( resid 12 and name HA )) (( resid 11 and name HA )) 3.598 1.798 1.798 peak 14633 weight 1.00000E+00 volume 1.74410E+05 ppm1 4.694 ppm2 5.456
ASSI {58} (( resid 11 and name HB2 )) (( resid 12 and name HA )) 3.346 1.646 2.326 peak 14636 weight 1.00000E+00 volume 3.44745E+05 ppm1 4.699 ppm2 3.414 !1
ASSI {59} (( resid 20 and name HA )) (( resid 11 and name HA )) 2.902 1.102 1.102 peak 16766 weight 1.00000E+00 volume 1.13216E+06 ppm1 5.450 ppm2 5.709
ASSI {60} (( resid 37 and name HA )) (( resid 11 and name HA )) 2.944 1.244 2.543 peak 16767 weight 1.00000E+00 volume 9.50004E+05 ppm1 5.467 ppm2 5.304 !2
ASSI {61} (( resid 11 and name HB2 )) (( resid 11 and name HA )) 2.946 1.146 1.146 peak 16771 weight 1.00000E+00 volume 9.40134E+05 ppm1 5.453 ppm2 3.414
ASSI {62} (( resid 11 and name HB1 )) (( resid 11 and name HA )) 2.966 1.167 1.167 peak 16772 weight 1.00000E+00 volume 8.96317E+05 ppm1 5.453 ppm2 3.198
ASSI {63} (( resid 12 and name HB2 )) (( resid 11 and name HA )) 3.255 1.454 1.454 peak 16774 weight 1.00000E+00 volume 3.88420E+05 ppm1 5.458 ppm2 2.224
ASSI {64} ( resid 80 and name HD1#) (( resid 11 and name HA )) 3.765 2.065 5.625 peak 16777 weight 1.00000E+00 volume 3.91801E+05 ppm1 5.456 ppm2 1.191 !2
ASSI {65} ( resid 34 and name HD2#) (( resid 11 and name HA )) 3.772 1.972 1.972 peak 16780 weight 1.00000E+00 volume 3.60316E+05 ppm1 5.458 ppm2 0.780
ASSI {66} ( resid 9 and name HG2#) (( resid 11 and name HA )) 4.321 2.52 2.52 peak 16781 weight 1.00000E+00 volume 1.33504E+05 ppm1 5.449 ppm2 0.545
ASSI {67} (( resid 11 and name HA )) (( resid 13 and name HN )) 3.318 1.518 1.518 peak 16784 weight 1.00000E+00 volume 3.24149E+05 ppm1 5.462 ppm2 8.057
ASSI {68} (( resid 70 and name HA )) ( resid 11 and name HD# ) 3.636 1.936 5.996 peak 17922 weight 1.00000E+00 volume 3.37641E+05 ppm1 1.187 ppm2 6.777 !3
ASSI {69} (( resid 11 and name HB1 )) (( resid 40 and name HA )) 4.052 2.252 2.252 peak 18003 weight 1.00000E+00 volume 7.07700E+04 ppm1 5.369 ppm2 3.203
ASSI {70} (( resid 11 and name HB2 )) (( resid 68 and name HA )) 3.869 2.169 3.539 peak 18435 weight 1.00000E+00 volume 9.62279E+04 ppm1 3.409 ppm2 3.670 !2
ASSI {71} (( resid 20 and name HA )) (( resid 11 and name HB1 )) 3.66 1.86 1.86 peak 18447 weight 1.00000E+00 volume 1.61959E+05 ppm1 3.211 ppm2 5.734
ASSI {72} (( resid 11 and name HB1 )) (( resid 18 and name HN )) 3.614 1.914 2.354 peak 18457 weight 1.00000E+00 volume 1.65320E+05 ppm1 3.213 ppm2 8.395 !1
ASSI {73} ( resid 34 and name HD1#) (( resid 11 and name HA )) 3.572 1.772 1.772 peak 19027 weight 1.00000E+00 volume 6.10824E+05 ppm1 0.868 ppm2 5.455
ASSI {74} (( resid 12 and name HG2 )) (( resid 11 and name HA )) 3.622 1.922 2.322 peak 19118 weight 1.00000E+00 volume 1.64440E+05 ppm1 2.747 ppm2 5.450 !1
ASSI {75} (( resid 12 and name HG1 )) (( resid 11 and name HA )) 3.74 2.04 2.621 peak 19119 weight 1.00000E+00 volume 1.22521E+05 ppm1 2.798 ppm2 5.451 !1
ASSI {76} (( resid 16 and name HA )) ( resid 11 and name HE# ) 4.304 2.504 2.504 peak 19771 weight 1.00000E+00 volume 9.15469E+04 ppm1 2.852 ppm2 7.052
ASSI {77} (( resid 13 and name HA )) (( resid 12 and name HA )) 3.47 1.67 1.67 peak 10885 weight 1.00000E+00 volume 2.39635E+05 ppm1 5.400 ppm2 4.695
ASSI {78} (( resid 12 and name HB1 )) (( resid 12 and name HA )) 2.907 1.107 1.107 peak 14640 weight 1.00000E+00 volume 1.09083E+06 ppm1 4.694 ppm2 2.120
ASSI {79} (( resid 36 and name HG2 )) (( resid 12 and name HA )) 3.179 1.479 2.67 peak 14642 weight 1.00000E+00 volume 4.96072E+05 ppm1 4.694 ppm2 1.542 !2
ASSI {80} (( resid 12 and name HB1 )) (( resid 38 and name HA )) 3.164 1.464 4.704 peak 15063 weight 1.00000E+00 volume 5.17268E+05 ppm1 5.287 ppm2 2.144 !2
ASSI {81} (( resid 12 and name HB2 )) (( resid 19 and name HA )) 3.365 1.565 1.565 peak 15115 weight 1.00000E+00 volume 3.13230E+05 ppm1 2.236 ppm2 4.183
ASSI {82} (( resid 12 and name HB2 )) (( resid 12 and name HA )) 2.883 1.083 1.083 peak 15120 weight 1.00000E+00 volume 1.16993E+06 ppm1 2.224 ppm2 4.685
ASSI {83} (( resid 12 and name HB2 )) (( resid 13 and name HA )) 3.376 1.676 2.386 peak 15122 weight 1.00000E+00 volume 2.92810E+05 ppm1 2.224 ppm2 5.397 !1
ASSI {84} (( resid 37 and name HA )) (( resid 12 and name HB1 )) 3.442 1.742 3.542 peak 16148 weight 1.00000E+00 volume 2.48077E+05 ppm1 5.316 ppm2 2.124 !3
ASSI {85} (( resid 37 and name HA )) (( resid 12 and name HB2 )) 2.955 1.255 3.935 peak 16149 weight 1.00000E+00 volume 9.07940E+05 ppm1 5.316 ppm2 2.247 !3
ASSI {86} (( resid 38 and name HB2 )) (( resid 12 and name HA )) 3.609 1.809 1.809 peak 18838 weight 1.00000E+00 volume 1.61578E+05 ppm1 2.779 ppm2 4.692
ASSI {87} (( resid 12 and name HG1 )) (( resid 19 and name HA )) 3.857 2.157 2.638 peak 19110 weight 1.00000E+00 volume 1.01680E+05 ppm1 2.801 ppm2 4.173 !1
ASSI {88} (( resid 12 and name HG2 )) (( resid 19 and name HA )) 3.809 2.109 3.309 peak 19111 weight 1.00000E+00 volume 1.13914E+05 ppm1 2.752 ppm2 4.175 !2
ASSI {89} (( resid 20 and name HA )) (( resid 12 and name HG1 )) 4.071 2.371 2.801 peak 19120 weight 1.00000E+00 volume 7.29306E+04 ppm1 2.798 ppm2 5.698 !1
ASSI {90} (( resid 12 and name HG2 )) (( resid 12 and name HN )) 3.396 1.596 1.596 peak 19129 weight 1.00000E+00 volume 2.78508E+05 ppm1 2.746 ppm2 9.199
ASSI {91} (( resid 12 and name HG1 )) (( resid 12 and name HN )) 3.549 1.749 1.749 peak 19130 weight 1.00000E+00 volume 1.80335E+05 ppm1 2.800 ppm2 9.201
ASSI {92} (( resid 12 and name HG2 )) (( resid 35 and name HN )) 3.918 2.118 2.118 peak 19131 weight 1.00000E+00 volume 8.04799E+04 ppm1 2.743 ppm2 9.608
ASSI {93} (( resid 12 and name HG1 )) (( resid 35 and name HN )) 3.667 1.867 1.867 peak 19132 weight 1.00000E+00 volume 1.34734E+05 ppm1 2.796 ppm2 9.606
ASSI {94} (( resid 20 and name HA )) (( resid 12 and name HG2 )) 4.256 2.456 2.456 peak 23677 weight 1.00000E+00 volume 5.20335E+04 ppm1 2.740 ppm2 5.721
ASSI {95} (( resid 12 and name HG2 )) (( resid 36 and name HN )) 3.351 1.55 1.55 peak 23679 weight 1.00000E+00 volume 3.03558E+05 ppm1 2.740 ppm2 7.962
ASSI {96} (( resid 13 and name HA )) (( resid 69 and name HA )) 2.371 0.671 4.701 peak 10882 weight 1.00000E+00 volume 7.00544E+06 ppm1 5.398 ppm2 5.392 !3
ASSI {97} (( resid 14 and name HA )) (( resid 13 and name HA )) 3.338 1.538 1.538 peak 10887 weight 1.00000E+00 volume 3.27224E+05 ppm1 5.400 ppm2 3.880
ASSI {98} (( resid 78 and name HB2 )) (( resid 13 and name HA )) 3.332 1.632 4.552 peak 10890 weight 1.00000E+00 volume 3.30202E+05 ppm1 5.410 ppm2 3.139 !3
ASSI {99} ( resid 14 and name HE# ) (( resid 13 and name HA )) 3.355 1.555 1.555 peak 10891 weight 1.00000E+00 volume 3.26014E+05 ppm1 5.408 ppm2 2.972
ASSI {100} (( resid 78 and name HB1 )) (( resid 13 and name HA )) 3.232 1.532 5.242 peak 10893 weight 1.00000E+00 volume 4.25688E+05 ppm1 5.400 ppm2 2.572 !4
ASSI {101} (( resid 14 and name HB1 )) (( resid 13 and name HA )) 3.092 1.392 3.622 peak 10897 weight 1.00000E+00 volume 6.14427E+05 ppm1 5.401 ppm2 1.825 !3
ASSI {102} (( resid 14 and name HB2 )) (( resid 13 and name HA )) 3.068 1.368 2.548 peak 10899 weight 1.00000E+00 volume 6.56359E+05 ppm1 5.403 ppm2 1.696 !2
ASSI {103} (( resid 14 and name HG2 )) (( resid 13 and name HA )) 3.214 1.514 3.424 peak 10900 weight 1.00000E+00 volume 4.41128E+05 ppm1 5.400 ppm2 1.480 !3
ASSI {104} (( resid 13 and name HA )) (( resid 38 and name HD21)) 2.78 0.9805 0.9805 peak 10905 weight 1.00000E+00 volume 1.60245E+06 ppm1 5.403 ppm2 8.543
ASSI {105} (( resid 17 and name HB2 )) (( resid 13 and name HN )) 3.55 1.85 2.36 peak 13536 weight 1.00000E+00 volume 1.90870E+05 ppm1 2.280 ppm2 8.049 !1
ASSI {106} (( resid 17 and name HA )) (( resid 13 and name HB1 )) 3.357 1.657 2.587 peak 15695 weight 1.00000E+00 volume 3.08007E+05 ppm1 2.333 ppm2 4.618 !1
ASSI {107} (( resid 13 and name HB1 )) (( resid 13 and name HN )) 2.971 1.171 1.171 peak 15707 weight 1.00000E+00 volume 8.77756E+05 ppm1 2.332 ppm2 8.064
ASSI {108} (( resid 13 and name HB2 )) (( resid 13 and name HN )) 2.976 1.176 1.176 peak 15708 weight 1.00000E+00 volume 8.64643E+05 ppm1 2.778 ppm2 8.063
ASSI {109} (( resid 18 and name HA2 )) (( resid 13 and name HA )) 3.848 2.148 3.158 peak 17007 weight 1.00000E+00 volume 1.09731E+05 ppm1 4.506 ppm2 5.403 !2
ASSI {110} (( resid 18 and name HA1 )) (( resid 13 and name HN )) 2.892 1.092 1.092 peak 17013 weight 1.00000E+00 volume 1.07000E+06 ppm1 3.837 ppm2 8.046
ASSI {111} (( resid 38 and name HB1 )) (( resid 13 and name HN )) 2.992 1.292 1.982 peak 18849 weight 1.00000E+00 volume 8.22347E+05 ppm1 2.332 ppm2 8.069 !1
ASSI {112} (( resid 38 and name HB2 )) (( resid 13 and name HN )) 3.009 1.209 1.209 peak 18850 weight 1.00000E+00 volume 7.87357E+05 ppm1 2.771 ppm2 8.061
ASSI {113} (( resid 17 and name HA )) (( resid 13 and name HB2 )) 3.307 1.507 1.507 peak 18884 weight 1.00000E+00 volume 3.34926E+05 ppm1 4.632 ppm2 2.786
ASSI {114} (( resid 14 and name HG1 )) (( resid 69 and name HA )) 3.487 1.687 1.687 peak 12291 weight 1.00000E+00 volume 2.25560E+05 ppm1 1.750 ppm2 5.373
ASSI {115} (( resid 14 and name HG1 )) (( resid 70 and name HN )) 3.468 1.668 1.668 peak 12294 weight 1.00000E+00 volume 2.08186E+05 ppm1 1.741 ppm2 8.418
ASSI {116} (( resid 14 and name HA )) (( resid 39 and name HA )) 2.921 1.121 1.121 peak 12620 weight 1.00000E+00 volume 1.01293E+06 ppm1 5.010 ppm2 3.867
ASSI {117} (( resid 14 and name HA )) ( resid 14 and name HD# ) 3.233 1.433 1.433 peak 13579 weight 1.00000E+00 volume 4.12653E+05 ppm1 1.651 ppm2 3.872
ASSI {118} (( resid 14 and name HA )) (( resid 38 and name HA )) 3.232 1.532 1.942 peak 14016 weight 1.00000E+00 volume 4.22791E+05 ppm1 5.283 ppm2 3.876 !1
ASSI {119} (( resid 14 and name HB2 )) (( resid 15 and name HA )) 3.337 1.637 2.847 peak 15609 weight 1.00000E+00 volume 3.42148E+05 ppm1 1.712 ppm2 3.159 !2
ASSI {120} (( resid 14 and name HB1 )) (( resid 69 and name HA )) 3.294 1.494 1.494 peak 15619 weight 1.00000E+00 volume 3.65181E+05 ppm1 1.827 ppm2 5.382
ASSI {121} (( resid 15 and name HN )) (( resid 14 and name HB2 )) 3.448 1.648 1.648 peak 15622 weight 1.00000E+00 volume 2.69040E+05 ppm1 1.715 ppm2 9.274
ASSI {122} (( resid 15 and name HN )) (( resid 14 and name HB1 )) 3.373 1.573 1.573 peak 15623 weight 1.00000E+00 volume 3.14752E+05 ppm1 1.819 ppm2 9.275
ASSI {123} (( resid 37 and name HA )) (( resid 14 and name HA )) 3.323 1.623 4.533 peak 16141 weight 1.00000E+00 volume 3.41883E+05 ppm1 5.327 ppm2 3.873 !3
ASSI {124} ( resid 14 and name HE# ) (( resid 69 and name HA )) 3.393 1.693 2.103 peak 16409 weight 1.00000E+00 volume 3.10960E+05 ppm1 2.974 ppm2 5.375 !1
ASSI {125} ( resid 14 and name HE# ) (( resid 14 and name HN )) 3.366 1.566 1.566 peak 16416 weight 1.00000E+00 volume 3.24445E+05 ppm1 2.974 ppm2 8.579
ASSI {126} (( resid 68 and name HA )) (( resid 14 and name HG1 )) 3.301 1.601 4.011 peak 19427 weight 1.00000E+00 volume 3.57876E+05 ppm1 3.697 ppm2 1.760 !3
ASSI {127} (( resid 15 and name HB1 )) (( resid 14 and name HA )) 3.529 1.829 2.649 peak 20550 weight 1.00000E+00 volume 2.13737E+05 ppm1 3.874 ppm2 2.545 !1
ASSI {128} (( resid 14 and name HB1 )) (( resid 14 and name HA )) 2.632 0.832 0.832 peak 20553 weight 1.00000E+00 volume 2.57059E+06 ppm1 3.866 ppm2 1.826
ASSI {129} (( resid 14 and name HG2 )) (( resid 14 and name HA )) 2.899 1.099 1.099 peak 20555 weight 1.00000E+00 volume 9.75802E+05 ppm1 3.865 ppm2 1.491
ASSI {130} (( resid 40 and name HG11)) (( resid 14 and name HA )) 3.234 1.534 4.034 peak 20556 weight 1.00000E+00 volume 4.17134E+05 ppm1 3.869 ppm2 1.385 !2
ASSI {131} (( resid 14 and name HA )) (( resid 39 and name HB2 )) 3.194 1.394 1.394 peak 20557 weight 1.00000E+00 volume 5.00525E+05 ppm1 3.866 ppm2 4.303
ASSI {132} (( resid 14 and name HG2 )) (( resid 69 and name HA )) 3.333 1.533 1.533 peak 23962 weight 1.00000E+00 volume 3.12558E+05 ppm1 5.377 ppm2 1.453
ASSI {133} (( resid 14 and name HB2 )) (( resid 14 and name HA )) 2.773 0.973 0.973 peak 24206 weight 1.00000E+00 volume 1.61260E+06 ppm1 3.870 ppm2 1.686
ASSI {134} (( resid 69 and name HB2 )) (( resid 15 and name HA )) 3.438 1.738 3.428 peak 11114 weight 1.00000E+00 volume 2.50328E+05 ppm1 2.182 ppm2 3.168 !2
ASSI {135} (( resid 69 and name HB1 )) (( resid 15 and name HA )) 3.567 1.867 4.388 peak 11115 weight 1.00000E+00 volume 1.91518E+05 ppm1 1.769 ppm2 3.163 !3
ASSI {136} (( resid 17 and name HG2 )) (( resid 15 and name HA )) 3.454 1.754 3.784 peak 11352 weight 1.00000E+00 volume 2.60283E+05 ppm1 2.350 ppm2 3.171 !3
ASSI {137} (( resid 17 and name HG1 )) (( resid 15 and name HA )) 3.41 1.71 4.321 peak 11353 weight 1.00000E+00 volume 2.91852E+05 ppm1 2.282 ppm2 3.170 !3
ASSI {138} (( resid 68 and name HG2 )) (( resid 15 and name HA )) 3.454 1.754 2.944 peak 11876 weight 1.00000E+00 volume 2.61455E+05 ppm1 2.185 ppm2 3.161 !2
ASSI {139} (( resid 16 and name HA )) (( resid 15 and name HA )) 2.708 1.008 3.029 peak 15825 weight 1.00000E+00 volume 1.99087E+06 ppm1 3.168 ppm2 2.848 !3
ASSI {140} (( resid 68 and name HB2 )) (( resid 15 and name HA )) 2.791 1.091 1.581 peak 15830 weight 1.00000E+00 volume 1.53514E+06 ppm1 3.170 ppm2 2.145 !1
ASSI {141} (( resid 69 and name HG1 )) (( resid 15 and name HA )) 2.859 1.159 1.869 peak 15831 weight 1.00000E+00 volume 1.20989E+06 ppm1 3.170 ppm2 2.068 !1
ASSI {142} (( resid 41 and name HB1 )) (( resid 15 and name HA )) 3.1 1.4 6.2 peak 15834 weight 1.00000E+00 volume 6.00576E+05 ppm1 3.172 ppm2 1.725 !2
ASSI {143} (( resid 39 and name HB2 )) (( resid 15 and name HA )) 3.398 1.598 1.598 peak 15840 weight 1.00000E+00 volume 2.81715E+05 ppm1 3.168 ppm2 4.313
ASSI {144} (( resid 69 and name HG2 )) (( resid 15 and name HA )) 3.482 1.683 1.683 peak 17979 weight 1.00000E+00 volume 2.34742E+05 ppm1 1.953 ppm2 3.177
ASSI {145} (( resid 15 and name HB2 )) (( resid 15 and name HA )) 2.564 0.764 0.764 peak 19220 weight 1.00000E+00 volume 3.42957E+06 ppm1 2.815 ppm2 3.155
ASSI {146} (( resid 15 and name HB1 )) (( resid 15 and name HA )) 2.581 0.781 0.781 peak 19221 weight 1.00000E+00 volume 3.10048E+06 ppm1 2.536 ppm2 3.164
ASSI {147} (( resid 15 and name HB1 )) (( resid 39 and name HA )) 3.292 1.592 4.732 peak 19237 weight 1.00000E+00 volume 3.63065E+05 ppm1 2.534 ppm2 5.012 !2
ASSI {148} (( resid 15 and name HB2 )) (( resid 17 and name HN )) 3.908 2.108 2.108 peak 19239 weight 1.00000E+00 volume 9.68168E+04 ppm1 2.823 ppm2 6.259
ASSI {149} (( resid 16 and name HN )) (( resid 15 and name HB2 )) 3.977 2.177 2.177 peak 19249 weight 1.00000E+00 volume 8.05877E+04 ppm1 2.819 ppm2 8.014
ASSI {150} (( resid 68 and name HA )) (( resid 15 and name HA )) 3.01 1.21 1.21 peak 19419 weight 1.00000E+00 volume 8.00060E+05 ppm1 3.689 ppm2 3.175
ASSI {151} (( resid 15 and name HA )) (( resid 69 and name HA )) 3.576 1.776 1.776 peak 19969 weight 1.00000E+00 volume 1.84859E+05 ppm1 5.373 ppm2 3.176
ASSI {152} (( resid 15 and name HB1 )) (( resid 69 and name HA )) 3.457 1.757 3.827 peak 19971 weight 1.00000E+00 volume 2.44723E+05 ppm1 5.377 ppm2 2.536 !2
ASSI {153} (( resid 68 and name HG1 )) (( resid 15 and name HA )) 3.334 1.634 2.604 peak 21372 weight 1.00000E+00 volume 2.99853E+05 ppm1 1.938 ppm2 3.159 !2
ASSI {154} (( resid 17 and name HG2 )) (( resid 16 and name HA )) 3.039 1.339 3.949 peak 11351 weight 1.00000E+00 volume 7.18054E+05 ppm1 2.349 ppm2 2.840 !3
ASSI {155} (( resid 16 and name HN )) (( resid 16 and name HB2 )) 3.628 1.828 1.828 peak 11551 weight 1.00000E+00 volume 1.44012E+05 ppm1 2.013 ppm2 7.995
ASSI {156} (( resid 16 and name HN )) (( resid 39 and name HA )) 3.511 1.711 1.711 peak 12649 weight 1.00000E+00 volume 2.02462E+05 ppm1 5.016 ppm2 8.007
ASSI {157} (( resid 39 and name HB1 )) (( resid 16 and name HA )) 3.358 1.558 1.558 peak 13135 weight 1.00000E+00 volume 3.09361E+05 ppm1 3.841 ppm2 2.858
ASSI {158} (( resid 39 and name HB2 )) (( resid 16 and name HA )) 3.401 1.601 1.601 peak 13138 weight 1.00000E+00 volume 2.79191E+05 ppm1 4.316 ppm2 2.857
ASSI {159} (( resid 16 and name HN )) (( resid 39 and name HB2 )) 3.34 1.539 1.539 peak 13178 weight 1.00000E+00 volume 3.30747E+05 ppm1 4.320 ppm2 7.999
ASSI {160} (( resid 16 and name HN )) (( resid 68 and name HB2 )) 3.522 1.822 3.522 peak 15038 weight 1.00000E+00 volume 1.98010E+05 ppm1 2.132 ppm2 8.012 !2
ASSI {161} (( resid 16 and name HB1 )) (( resid 16 and name HA )) 2.845 1.045 1.045 peak 19759 weight 1.00000E+00 volume 1.36115E+06 ppm1 2.850 ppm2 2.950
ASSI {162} (( resid 16 and name HB2 )) (( resid 16 and name HA )) 2.989 1.189 1.189 peak 19762 weight 1.00000E+00 volume 8.41751E+05 ppm1 2.850 ppm2 2.007
ASSI {163} (( resid 16 and name HA )) (( resid 17 and name HB1 )) 3.766 2.066 2.716 peak 19763 weight 1.00000E+00 volume 1.17163E+05 ppm1 2.852 ppm2 1.776 !1
ASSI {164} ( resid 16 and name HE# ) (( resid 16 and name HA )) 3.829 2.029 2.029 peak 19772 weight 1.00000E+00 volume 2.30648E+05 ppm1 2.850 ppm2 7.272
ASSI {165} (( resid 17 and name HA )) (( resid 17 and name HG2 )) 2.779 0.979 0.979 peak 11358 weight 1.00000E+00 volume 1.61243E+06 ppm1 2.347 ppm2 4.647
ASSI {166} (( resid 17 and name HA )) (( resid 17 and name HG1 )) 2.829 1.129 1.649 peak 11359 weight 1.00000E+00 volume 1.40372E+06 ppm1 2.286 ppm2 4.643 !1
ASSI {167} (( resid 17 and name HG2 )) (( resid 17 and name HN )) 3.109 1.308 1.308 peak 11360 weight 1.00000E+00 volume 6.25293E+05 ppm1 2.349 ppm2 6.269
ASSI {168} (( resid 17 and name HG1 )) (( resid 17 and name HN )) 3.102 1.302 1.302 peak 11361 weight 1.00000E+00 volume 6.48732E+05 ppm1 2.282 ppm2 6.265
ASSI {169} (( resid 17 and name HG2 )) (( resid 18 and name HN )) 2.873 1.173 1.874 peak 11365 weight 1.00000E+00 volume 1.14067E+06 ppm1 2.348 ppm2 8.380 !1
ASSI {170} (( resid 17 and name HA )) (( resid 17 and name HB2 )) 2.881 1.081 1.081 peak 13531 weight 1.00000E+00 volume 1.12807E+06 ppm1 2.285 ppm2 4.640
ASSI {171} (( resid 17 and name HA )) (( resid 17 and name HB1 )) 2.998 1.198 1.198 peak 13532 weight 1.00000E+00 volume 7.91350E+05 ppm1 1.785 ppm2 4.625
ASSI {172} (( resid 17 and name HN )) (( resid 17 and name HB2 )) 3.314 1.514 1.514 peak 13534 weight 1.00000E+00 volume 3.40657E+05 ppm1 2.278 ppm2 6.263
ASSI {173} (( resid 18 and name HA1 )) (( resid 17 and name HA )) 3.013 1.313 2.443 peak 17005 weight 1.00000E+00 volume 7.38639E+05 ppm1 3.837 ppm2 4.647 !2
ASSI {174} (( resid 18 and name HA1 )) (( resid 17 and name HN )) 3.7 1.9 1.9 peak 17009 weight 1.00000E+00 volume 1.42985E+05 ppm1 3.831 ppm2 6.266
ASSI {175} (( resid 18 and name HA2 )) (( resid 17 and name HA )) 2.867 1.167 1.887 peak 18876 weight 1.00000E+00 volume 1.17565E+06 ppm1 4.636 ppm2 4.488 !1
ASSI {176} (( resid 17 and name HA )) (( resid 39 and name HB2 )) 3.365 1.665 4.836 peak 18877 weight 1.00000E+00 volume 3.11614E+05 ppm1 4.646 ppm2 4.317 !3
ASSI {177} (( resid 20 and name HG1 )) (( resid 17 and name HA )) 2.848 1.148 5.818 peak 18891 weight 1.00000E+00 volume 1.25150E+06 ppm1 4.624 ppm2 1.453 !4
ASSI {178} (( resid 18 and name HA1 )) (( resid 21 and name HN )) 3.155 1.455 6.586 peak 11080 weight 1.00000E+00 volume 5.15229E+05 ppm1 3.846 ppm2 8.937 !4
ASSI {179} (( resid 18 and name HA2 )) (( resid 19 and name HA )) 3.216 1.516 1.876 peak 16989 weight 1.00000E+00 volume 4.49118E+05 ppm1 4.509 ppm2 4.208 !1
ASSI {180} (( resid 18 and name HA1 )) (( resid 19 and name HA )) 3.102 1.402 1.962 peak 18723 weight 1.00000E+00 volume 6.02901E+05 ppm1 4.191 ppm2 3.849 !1
ASSI {181} ( resid 19 and name HD# ) (( resid 19 and name HA )) 3.045 1.245 1.245 peak 11234 weight 1.00000E+00 volume 7.35126E+05 ppm1 3.346 ppm2 4.192
ASSI {182} ( resid 19 and name HD# ) (( resid 34 and name HA )) 3.415 1.715 2.275 peak 11236 weight 1.00000E+00 volume 2.70883E+05 ppm1 3.342 ppm2 4.617 !1
ASSI {183} (( resid 19 and name HB2 )) (( resid 19 and name HA )) 2.845 1.045 1.045 peak 12574 weight 1.00000E+00 volume 1.29764E+06 ppm1 1.764 ppm2 4.183
ASSI {184} (( resid 19 and name HG1 )) (( resid 19 and name HA )) 2.787 0.987 0.987 peak 13196 weight 1.00000E+00 volume 1.58319E+06 ppm1 1.766 ppm2 4.183
ASSI {185} (( resid 19 and name HG2 )) (( resid 19 and name HN )) 3.083 1.383 2.574 peak 13199 weight 1.00000E+00 volume 6.17399E+05 ppm1 1.924 ppm2 8.515 !2
ASSI {186} (( resid 19 and name HG1 )) (( resid 19 and name HN )) 3.172 1.472 1.912 peak 13200 weight 1.00000E+00 volume 4.69371E+05 ppm1 1.766 ppm2 8.513 !1
ASSI {187} (( resid 19 and name HG1 )) (( resid 20 and name HN )) 3.3 1.5 1.5 peak 13201 weight 1.00000E+00 volume 3.56686E+05 ppm1 1.765 ppm2 8.174
ASSI {188} (( resid 20 and name HB2 )) (( resid 19 and name HA )) 3.521 1.821 2.391 peak 13749 weight 1.00000E+00 volume 2.17017E+05 ppm1 1.362 ppm2 4.192 !1
ASSI {189} (( resid 20 and name HB1 )) (( resid 19 and name HA )) 3.495 1.695 1.695 peak 13750 weight 1.00000E+00 volume 2.35828E+05 ppm1 1.224 ppm2 4.185
ASSI {190} (( resid 20 and name HA )) (( resid 19 and name HG1 )) 3.686 1.886 1.886 peak 16798 weight 1.00000E+00 volume 1.36529E+05 ppm1 5.713 ppm2 1.761
OR {190} (( resid 20 and name HA )) (( resid 19 and name HB2 ))
ASSI {191} (( resid 20 and name HD2 )) (( resid 19 and name HA )) 3.713 2.013 2.943 peak 18725 weight 1.00000E+00 volume 1.32332E+05 ppm1 4.193 ppm2 3.079 !1
ASSI {192} (( resid 19 and name HG2 )) (( resid 19 and name HA )) 2.709 1.009 1.719 peak 18730 weight 1.00000E+00 volume 1.92949E+06 ppm1 4.196 ppm2 1.912 !1
ASSI {193} (( resid 20 and name HA )) (( resid 19 and name HA )) 3.586 1.786 1.786 peak 18736 weight 1.00000E+00 volume 1.81095E+05 ppm1 4.200 ppm2 5.724
ASSI {194} ( resid 34 and name HD1#) (( resid 19 and name HN )) 3.955 2.155 2.155 peak 19048 weight 1.00000E+00 volume 2.69176E+05 ppm1 0.866 ppm2 8.480
ASSI {195} (( resid 19 and name HE )) (( resid 19 and name HA )) 3.93 2.13 2.13 peak 23577 weight 1.00000E+00 volume 8.50613E+04 ppm1 4.185 ppm2 7.300
ASSI {196} ( resid 9 and name HG2#) (( resid 20 and name HA )) 3.661 1.861 1.861 peak 11733 weight 1.00000E+00 volume 5.15589E+05 ppm1 0.546 ppm2 5.720
ASSI {197} (( resid 20 and name HA )) (( resid 20 and name HG1 )) 3.424 1.624 1.624 peak 12784 weight 1.00000E+00 volume 2.74493E+05 ppm1 1.469 ppm2 5.711
ASSI {198} (( resid 20 and name HA )) (( resid 20 and name HG2 )) 3.358 1.558 1.558 peak 12785 weight 1.00000E+00 volume 3.24641E+05 ppm1 1.107 ppm2 5.721
ASSI {199} (( resid 20 and name HG1 )) (( resid 22 and name HN )) 3.339 1.639 2.539 peak 12789 weight 1.00000E+00 volume 3.43169E+05 ppm1 1.461 ppm2 7.548 !1
ASSI {200} (( resid 20 and name HA )) (( resid 20 and name HB2 )) 2.922 1.122 1.122 peak 13757 weight 1.00000E+00 volume 1.03419E+06 ppm1 1.364 ppm2 5.717
ASSI {201} (( resid 20 and name HB1 )) (( resid 20 and name HN )) 3.482 1.682 1.682 peak 13767 weight 1.00000E+00 volume 2.26766E+05 ppm1 1.223 ppm2 8.181
ASSI {202} (( resid 20 and name HA )) (( resid 20 and name HB1 )) 2.894 1.095 1.095 peak 16800 weight 1.00000E+00 volume 1.13997E+06 ppm1 5.711 ppm2 1.200
ASSI {203} (( resid 20 and name HD2 )) (( resid 20 and name HN )) 3.441 1.641 1.641 peak 17219 weight 1.00000E+00 volume 2.52733E+05 ppm1 3.071 ppm2 8.157
ASSI {204} (( resid 20 and name HA )) (( resid 21 and name HA )) 3.787 1.986 1.986 peak 18568 weight 1.00000E+00 volume 1.20706E+05 ppm1 4.647 ppm2 5.697
ASSI {205} ( resid 34 and name HD1#) (( resid 20 and name HA )) 3.421 1.621 1.621 peak 19030 weight 1.00000E+00 volume 8.74759E+05 ppm1 0.869 ppm2 5.722
ASSI {206} ( resid 34 and name HD2#) (( resid 20 and name HA )) 3.764 1.964 1.964 peak 19031 weight 1.00000E+00 volume 4.07418E+05 ppm1 0.777 ppm2 5.726
ASSI {207} (( resid 20 and name HA )) (( resid 21 and name HB2 )) 3.979 2.179 2.179 peak 21189 weight 1.00000E+00 volume 8.17074E+04 ppm1 2.396 ppm2 5.712
ASSI {208} (( resid 20 and name HD2 )) (( resid 20 and name HA )) 3.689 1.889 1.889 peak 23037 weight 1.00000E+00 volume 1.49224E+05 ppm1 3.064 ppm2 5.730
ASSI {209} (( resid 20 and name HD1 )) (( resid 20 and name HA )) 3.591 1.792 1.792 peak 23038 weight 1.00000E+00 volume 1.90062E+05 ppm1 2.992 ppm2 5.736
ASSI {210} (( resid 20 and name HD1 )) (( resid 20 and name HN )) 3.336 1.636 3.006 peak 23046 weight 1.00000E+00 volume 3.37569E+05 ppm1 2.995 ppm2 8.159 !2
ASSI {211} (( resid 21 and name HB2 )) (( resid 21 and name HN )) 3.624 1.824 1.824 peak 11189 weight 1.00000E+00 volume 1.61331E+05 ppm1 2.399 ppm2 8.931
ASSI {212} ( resid 21 and name HE# ) (( resid 23 and name HA )) 3.848 2.048 2.048 peak 12969 weight 1.00000E+00 volume 2.04394E+05 ppm1 4.581 ppm2 6.337
ASSI {213} (( resid 21 and name HB1 )) (( resid 9 and name HA )) 3.846 2.046 2.046 peak 13913 weight 1.00000E+00 volume 1.07623E+05 ppm1 4.618 ppm2 2.786
ASSI {214} (( resid 21 and name HA )) (( resid 22 and name HA )) 3.397 1.597 1.597 peak 18558 weight 1.00000E+00 volume 2.63585E+05 ppm1 4.648 ppm2 5.015
ASSI {215} (( resid 21 and name HA )) (( resid 21 and name HB2 )) 3.168 1.369 1.369 peak 18560 weight 1.00000E+00 volume 5.16898E+05 ppm1 4.638 ppm2 2.395
ASSI {216} (( resid 21 and name HA )) ( resid 22 and name HB# ) 3.318 1.518 1.518 peak 18561 weight 1.00000E+00 volume 3.47338E+05 ppm1 4.643 ppm2 2.186
ASSI {217} ( resid 34 and name HD1#) (( resid 21 and name HA )) 4.093 2.293 2.293 peak 18564 weight 1.00000E+00 volume 1.89930E+05 ppm1 4.646 ppm2 0.875
ASSI {218} (( resid 21 and name HA )) ( resid 21 and name HE# ) 3.752 1.952 1.952 peak 18569 weight 1.00000E+00 volume 2.60901E+05 ppm1 4.642 ppm2 6.332
ASSI {219} (( resid 21 and name HA )) (( resid 22 and name HN )) 3.004 1.204 1.204 peak 18574 weight 1.00000E+00 volume 7.96894E+05 ppm1 4.640 ppm2 7.537
ASSI {220} (( resid 22 and name HA )) (( resid 23 and name HA )) 2.772 1.072 1.782 peak 14061 weight 1.00000E+00 volume 1.57345E+06 ppm1 5.007 ppm2 4.595 !1
ASSI {221} (( resid 22 and name HA )) (( resid 23 and name HN )) 2.986 1.186 1.186 peak 14064 weight 1.00000E+00 volume 8.26015E+05 ppm1 5.004 ppm2 8.741
ASSI {222} ( resid 22 and name HB# ) (( resid 22 and name HA )) 2.85 1.05 1.05 peak 14065 weight 1.00000E+00 volume 1.27198E+06 ppm1 5.011 ppm2 2.180
ASSI {223} ( resid 22 and name HB# ) (( resid 9 and name HA )) 3.12 1.42 2.46 peak 14768 weight 1.00000E+00 volume 5.92394E+05 ppm1 2.182 ppm2 4.614 !2
ASSI {224} (( resid 7 and name HB2 )) (( resid 23 and name HA )) 3.319 1.619 3.489 peak 12964 weight 1.00000E+00 volume 3.18864E+05 ppm1 4.579 ppm2 1.719 !2
ASSI {225} (( resid 7 and name HD2 )) (( resid 23 and name HA )) 3.296 1.596 3.556 peak 12966 weight 1.00000E+00 volume 3.47286E+05 ppm1 4.584 ppm2 1.481 !2
ASSI {226} (( resid 23 and name HA )) (( resid 47 and name HH2 )) 3.646 1.946 3.455 peak 12970 weight 1.00000E+00 volume 1.54804E+05 ppm1 4.583 ppm2 6.660 !2
ASSI {227} (( resid 23 and name HB2 )) (( resid 23 and name HA )) 2.928 1.128 1.128 peak 13325 weight 1.00000E+00 volume 1.05280E+06 ppm1 3.036 ppm2 4.565
ASSI {228} (( resid 23 and name HB1 )) (( resid 23 and name HA )) 2.908 1.108 1.108 peak 13326 weight 1.00000E+00 volume 1.14148E+06 ppm1 2.456 ppm2 4.575
ASSI {229} (( resid 24 and name HA )) (( resid 23 and name HB1 )) 3.952 2.151 2.151 peak 13332 weight 1.00000E+00 volume 9.11531E+04 ppm1 2.447 ppm2 5.270
ASSI {230} (( resid 24 and name HA )) (( resid 23 and name HA )) 3.046 1.246 1.246 peak 17068 weight 1.00000E+00 volume 6.72913E+05 ppm1 5.276 ppm2 4.588
ASSI {231} ( resid 8 and name HG2#) (( resid 23 and name HA )) 3.832 2.032 2.032 peak 17590 weight 1.00000E+00 volume 3.28332E+05 ppm1 -0.561 ppm2 4.593
ASSI {232} (( resid 7 and name HG2 )) (( resid 24 and name HA )) 3.295 1.595 3.405 peak 10959 weight 1.00000E+00 volume 3.48902E+05 ppm1 1.207 ppm2 5.274 !2
ASSI {233} (( resid 7 and name HG1 )) (( resid 24 and name HA )) 3.095 1.295 1.295 peak 10960 weight 1.00000E+00 volume 6.32973E+05 ppm1 1.170 ppm2 5.273
ASSI {234} (( resid 24 and name HN )) (( resid 25 and name HB1 )) 3.85 2.05 2.05 peak 11425 weight 1.00000E+00 volume 1.07227E+05 ppm1 3.252 ppm2 8.567
ASSI {235} (( resid 24 and name HA )) ( resid 27 and name HB# ) 3.04 1.34 4.68 peak 17072 weight 1.00000E+00 volume 6.92847E+05 ppm1 5.277 ppm2 3.429 !2
ASSI {236} (( resid 24 and name HA )) (( resid 24 and name HB2 )) 2.722 0.922 0.922 peak 17077 weight 1.00000E+00 volume 1.92070E+06 ppm1 5.272 ppm2 2.566
ASSI {237} (( resid 7 and name HB2 )) (( resid 24 and name HA )) 3.047 1.347 1.797 peak 17080 weight 1.00000E+00 volume 6.87324E+05 ppm1 5.278 ppm2 1.717 !1
ASSI {238} ( resid 6 and name HG2#) (( resid 24 and name HA )) 3.783 2.083 3.193 peak 17085 weight 1.00000E+00 volume 3.57155E+05 ppm1 5.279 ppm2 0.998 !2
ASSI {239} (( resid 24 and name HA )) (( resid 47 and name HE3 )) 3.647 1.947 3.327 peak 17090 weight 1.00000E+00 volume 1.54344E+05 ppm1 5.284 ppm2 7.171 !2
ASSI {240} (( resid 24 and name HA )) (( resid 6 and name HN )) 3.424 1.724 3.624 peak 17093 weight 1.00000E+00 volume 2.53705E+05 ppm1 5.277 ppm2 8.134 !2
ASSI {241} (( resid 8 and name HN )) (( resid 24 and name HA )) 3.007 1.207 1.207 peak 17095 weight 1.00000E+00 volume 7.77100E+05 ppm1 5.272 ppm2 8.469
ASSI {242} (( resid 7 and name HA )) (( resid 24 and name HB2 )) 3.285 1.486 1.486 peak 23218 weight 1.00000E+00 volume 3.59003E+05 ppm1 5.006 ppm2 2.544
ASSI {243} (( resid 25 and name HB1 )) (( resid 26 and name HA )) 2.894 1.194 3.825 peak 11418 weight 1.00000E+00 volume 1.12991E+06 ppm1 3.262 ppm2 4.896 !3
ASSI {244} (( resid 25 and name HB1 )) (( resid 25 and name HA )) 2.886 1.086 1.086 peak 11419 weight 1.00000E+00 volume 1.16973E+06 ppm1 3.266 ppm2 4.940
ASSI {245} (( resid 25 and name HB2 )) (( resid 26 and name HA )) 2.853 1.153 4.243 peak 11420 weight 1.00000E+00 volume 1.29342E+06 ppm1 3.153 ppm2 4.893 !3
ASSI {246} (( resid 25 and name HB1 )) (( resid 26 and name HN )) 3.195 1.395 1.395 peak 11423 weight 1.00000E+00 volume 4.69382E+05 ppm1 3.266 ppm2 8.171
ASSI {247} (( resid 25 and name HB2 )) (( resid 26 and name HN )) 3.13 1.33 1.33 peak 11424 weight 1.00000E+00 volume 5.64564E+05 ppm1 3.154 ppm2 8.168
ASSI {248} ( resid 26 and name HB# ) (( resid 25 and name HA )) 3.003 1.303 1.913 peak 11613 weight 1.00000E+00 volume 8.02583E+05 ppm1 2.887 ppm2 4.941 !1
ASSI {249} (( resid 47 and name HH2 )) (( resid 25 and name HA )) 3.145 1.345 1.345 peak 14118 weight 1.00000E+00 volume 5.41944E+05 ppm1 4.931 ppm2 6.654
ASSI {250} ( resid 85 and name HB# ) (( resid 25 and name HA )) 3.559 1.759 1.759 peak 16739 weight 1.00000E+00 volume 5.85425E+05 ppm1 0.135 ppm2 4.941
ASSI {251} (( resid 25 and name HB2 )) (( resid 25 and name HA )) 2.792 0.992 0.992 peak 19205 weight 1.00000E+00 volume 1.52201E+06 ppm1 4.932 ppm2 3.144
ASSI {252} (( resid 25 and name HA )) (( resid 47 and name HZ3 )) 3.335 1.535 1.535 peak 19206 weight 1.00000E+00 volume 3.16997E+05 ppm1 4.931 ppm2 6.871
ASSI {253} ( resid 26 and name HB# ) (( resid 26 and name HA )) 2.991 1.191 1.191 peak 11612 weight 1.00000E+00 volume 8.27431E+05 ppm1 2.888 ppm2 4.883
ASSI {254} ( resid 84 and name HB# ) (( resid 26 and name HA )) 3.167 1.367 1.367 peak 11864 weight 1.00000E+00 volume 4.91913E+05 ppm1 1.691 ppm2 4.898
ASSI {255} ( resid 28 and name HB# ) (( resid 27 and name HA )) 3.404 1.604 1.604 peak 10822 weight 1.00000E+00 volume 9.01997E+05 ppm1 1.386 ppm2 5.011
ASSI {256} (( resid 27 and name HA )) (( resid 28 and name HA )) 3.419 1.619 1.619 peak 18970 weight 1.00000E+00 volume 2.73881E+05 ppm1 5.018 ppm2 3.672
ASSI {257} (( resid 27 and name HA )) ( resid 27 and name HB# ) 2.91 1.11 1.11 peak 18971 weight 1.00000E+00 volume 1.10000E+06 ppm1 5.017 ppm2 3.445
ASSI {258} (( resid 83 and name HB1 )) (( resid 28 and name HA )) 2.984 1.284 6.504 peak 10771 weight 1.00000E+00 volume 8.42063E+05 ppm1 3.610 ppm2 3.679 !4
ASSI {259} ( resid 28 and name HB# ) (( resid 28 and name HA )) 2.817 1.018 1.018 peak 10817 weight 1.00000E+00 volume 4.47152E+06 ppm1 1.385 ppm2 3.664
ASSI {260} (( resid 29 and name HA )) ( resid 28 and name HB# ) 3.99 2.19 2.19 peak 10821 weight 1.00000E+00 volume 2.50632E+05 ppm1 1.389 ppm2 4.861
ASSI {261} ( resid 28 and name HB# ) (( resid 54 and name HA )) 3.263 1.463 1.463 peak 11825 weight 1.00000E+00 volume 1.21718E+06 ppm1 3.219 ppm2 1.386
ASSI {262} (( resid 54 and name HA )) (( resid 28 and name HA )) 3.424 1.724 2.134 peak 11826 weight 1.00000E+00 volume 2.57511E+05 ppm1 3.224 ppm2 3.658 !1
ASSI {263} (( resid 29 and name HA )) ( resid 55 and name HD# ) 3.854 2.154 5.124 peak 13848 weight 1.00000E+00 volume 2.27123E+05 ppm1 4.878 ppm2 6.807 !3
ASSI {264} (( resid 29 and name HA )) (( resid 31 and name HB1 )) 3.189 1.489 3.219 peak 13853 weight 1.00000E+00 volume 4.69165E+05 ppm1 4.879 ppm2 3.079 !3
ASSI {265} (( resid 81 and name HB2 )) (( resid 29 and name HA )) 3.16 1.36 1.36 peak 13854 weight 1.00000E+00 volume 5.13908E+05 ppm1 4.882 ppm2 2.987
ASSI {266} (( resid 29 and name HB2 )) (( resid 30 and name HA )) 3.361 1.661 2.721 peak 13984 weight 1.00000E+00 volume 3.01991E+05 ppm1 3.023 ppm2 5.049 !1
ASSI {267} (( resid 29 and name HA )) (( resid 53 and name HA )) 2.971 1.271 1.721 peak 22185 weight 1.00000E+00 volume 8.71343E+05 ppm1 3.968 ppm2 4.888 !1
ASSI {268} (( resid 30 and name HB2 )) (( resid 30 and name HA )) 2.938 1.138 1.138 peak 11851 weight 1.00000E+00 volume 9.90932E+05 ppm1 5.059 ppm2 2.908
ASSI {269} (( resid 30 and name HB1 )) (( resid 30 and name HA )) 2.934 1.134 1.134 peak 11852 weight 1.00000E+00 volume 9.76595E+05 ppm1 5.063 ppm2 2.711
ASSI {270} (( resid 80 and name HB1 )) (( resid 30 and name HN )) 4.026 2.326 5.785 peak 12716 weight 1.00000E+00 volume 7.49633E+04 ppm1 1.567 ppm2 8.637 !3
ASSI {271} (( resid 34 and name HB2 )) (( resid 30 and name HA )) 3.673 1.973 3.223 peak 14163 weight 1.00000E+00 volume 1.48181E+05 ppm1 1.299 ppm2 5.080 !1
ASSI {272} ( resid 30 and name HD# ) (( resid 53 and name HA )) 4.038 2.239 2.239 peak 14602 weight 1.00000E+00 volume 1.45325E+05 ppm1 3.961 ppm2 6.837
ASSI {273} (( resid 33 and name HB2 )) (( resid 30 and name HA )) 3.841 2.041 2.041 peak 16491 weight 1.00000E+00 volume 1.05026E+05 ppm1 2.245 ppm2 5.056
ASSI {274} (( resid 33 and name HB1 )) (( resid 30 and name HA )) 3.667 1.867 1.867 peak 16492 weight 1.00000E+00 volume 1.52186E+05 ppm1 3.104 ppm2 5.074
ASSI {275} (( resid 30 and name HZ )) (( resid 81 and name HA )) 3.833 2.034 2.034 peak 16696 weight 1.00000E+00 volume 1.15101E+05 ppm1 3.357 ppm2 5.754
ASSI {276} ( resid 30 and name HD# ) (( resid 81 and name HA )) 3.687 1.887 1.887 peak 16698 weight 1.00000E+00 volume 3.03352E+05 ppm1 3.368 ppm2 6.841
ASSI {277} ( resid 30 and name HE# ) (( resid 33 and name HA )) 3.709 2.009 3.219 peak 16943 weight 1.00000E+00 volume 2.70856E+05 ppm1 4.436 ppm2 6.364 !1
ASSI {278} (( resid 30 and name HB2 )) (( resid 33 and name HA )) 3.507 1.807 2.777 peak 16950 weight 1.00000E+00 volume 2.19106E+05 ppm1 4.424 ppm2 2.918 !1
ASSI {279} (( resid 30 and name HB1 )) (( resid 33 and name HA )) 3.255 1.555 4.534 peak 16951 weight 1.00000E+00 volume 3.91274E+05 ppm1 4.434 ppm2 2.715 !2
ASSI {280} (( resid 30 and name HN )) ( resid 32 and name HG2#) 3.987 2.187 2.187 peak 17802 weight 1.00000E+00 volume 2.12055E+05 ppm1 0.541 ppm2 8.625
ASSI {281} (( resid 81 and name HB1 )) (( resid 30 and name HN )) 3.245 1.545 3.306 peak 19178 weight 1.00000E+00 volume 4.37134E+05 ppm1 3.319 ppm2 8.625 !2
ASSI {282} ( resid 30 and name HD# ) (( resid 80 and name HA )) 3.641 1.941 2.821 peak 20365 weight 1.00000E+00 volume 3.15212E+05 ppm1 4.961 ppm2 6.875 !1
ASSI {283} (( resid 35 and name HA )) (( resid 31 and name HA )) 3.334 1.534 1.534 peak 11307 weight 1.00000E+00 volume 3.14098E+05 ppm1 4.499 ppm2 4.857
ASSI {284} (( resid 31 and name HA )) (( resid 31 and name HB1 )) 2.925 1.125 1.125 peak 13117 weight 1.00000E+00 volume 1.01574E+06 ppm1 3.088 ppm2 4.859
ASSI {285} (( resid 35 and name HA )) (( resid 31 and name HB2 )) 3.564 1.864 3.834 peak 13120 weight 1.00000E+00 volume 1.98479E+05 ppm1 3.567 ppm2 4.510 !2
ASSI {286} (( resid 81 and name HA )) (( resid 31 and name HB2 )) 3.501 1.701 1.701 peak 16690 weight 1.00000E+00 volume 2.27203E+05 ppm1 3.368 ppm2 3.573
ASSI {287} (( resid 31 and name HA )) (( resid 81 and name HA )) 3.489 1.689 1.689 peak 16694 weight 1.00000E+00 volume 2.22658E+05 ppm1 3.367 ppm2 4.849
ASSI {288} (( resid 31 and name HB2 )) (( resid 32 and name HA )) 2.822 1.122 3.022 peak 18060 weight 1.00000E+00 volume 1.08599E+06 ppm1 3.661 ppm2 3.553 !1
ASSI {289} (( resid 35 and name HA )) (( resid 31 and name HE1 )) 3.178 1.377 1.377 peak 21228 weight 1.00000E+00 volume 4.62614E+05 ppm1 4.495 ppm2 8.420
ASSI {290} (( resid 53 and name HB2 )) (( resid 31 and name HA )) 3.404 1.704 4.104 peak 23521 weight 1.00000E+00 volume 2.73363E+05 ppm1 2.163 ppm2 4.852 !2
ASSI {291} (( resid 33 and name HA )) (( resid 32 and name HB )) 3.777 1.978 1.978 peak 13901 weight 1.00000E+00 volume 1.25489E+05 ppm1 3.619 ppm2 4.437
ASSI {292} (( resid 33 and name HN )) (( resid 32 and name HB )) 3.797 1.997 1.997 peak 13904 weight 1.00000E+00 volume 1.10463E+05 ppm1 3.620 ppm2 7.276
ASSI {293} (( resid 33 and name HA )) ( resid 32 and name HG2#) 4.1 2.3 2.3 peak 16956 weight 1.00000E+00 volume 1.85523E+05 ppm1 4.429 ppm2 0.547
ASSI {294} (( resid 34 and name HN )) ( resid 32 and name HG2#) 3.695 1.895 1.895 peak 17799 weight 1.00000E+00 volume 4.50342E+05 ppm1 0.539 ppm2 7.311
ASSI {295} ( resid 32 and name HG2#) (( resid 32 and name HA )) 2.961 1.161 1.161 peak 18062 weight 1.00000E+00 volume 2.90207E+06 ppm1 3.657 ppm2 0.544
ASSI {296} ( resid 33 and name HD# ) (( resid 32 and name HA )) 3.986 2.186 2.186 peak 18066 weight 1.00000E+00 volume 1.40029E+05 ppm1 3.663 ppm2 6.756
ASSI {297} (( resid 34 and name HB1 )) (( resid 33 and name HA )) 3.788 1.989 1.989 peak 14158 weight 1.00000E+00 volume 1.25106E+05 ppm1 1.879 ppm2 4.427
ASSI {298} (( resid 33 and name HB1 )) (( resid 33 and name HA )) 2.987 1.187 1.187 peak 16489 weight 1.00000E+00 volume 8.66547E+05 ppm1 3.104 ppm2 4.426
ASSI {299} (( resid 33 and name HB2 )) (( resid 33 and name HN )) 3.401 1.601 1.601 peak 16499 weight 1.00000E+00 volume 2.77314E+05 ppm1 2.244 ppm2 7.282
ASSI {300} (( resid 33 and name HB2 )) (( resid 33 and name HA )) 2.894 1.095 1.095 peak 16953 weight 1.00000E+00 volume 1.08887E+06 ppm1 4.423 ppm2 2.255
ASSI {301} (( resid 34 and name HB2 )) (( resid 33 and name HA )) 3.59 1.79 1.79 peak 16954 weight 1.00000E+00 volume 1.79385E+05 ppm1 4.419 ppm2 1.311
ASSI {302} (( resid 33 and name HN )) (( resid 34 and name HA )) 3.384 1.584 1.584 peak 17618 weight 1.00000E+00 volume 2.87750E+05 ppm1 4.611 ppm2 7.297
ASSI {303} ( resid 34 and name HD2#) (( resid 33 and name HA )) 3.838 2.138 2.908 peak 19022 weight 1.00000E+00 volume 3.16106E+05 ppm1 0.777 ppm2 4.436 !1
ASSI {304} ( resid 34 and name HD1#) (( resid 33 and name HA )) 3.83 2.03 2.03 peak 23658 weight 1.00000E+00 volume 3.30354E+05 ppm1 0.869 ppm2 4.448
ASSI {305} (( resid 34 and name HB1 )) (( resid 35 and name HA )) 3.405 1.605 1.605 peak 11300 weight 1.00000E+00 volume 2.83405E+05 ppm1 4.496 ppm2 1.888
ASSI {306} ( resid 34 and name HD1#) (( resid 36 and name HA )) 3.588 1.888 2.308 peak 11410 weight 1.00000E+00 volume 5.49206E+05 ppm1 0.864 ppm2 4.796 !1
ASSI {307} (( resid 34 and name HB2 )) (( resid 36 and name HA )) 3.766 2.066 3.036 peak 14161 weight 1.00000E+00 volume 1.22849E+05 ppm1 1.295 ppm2 4.787 !1
ASSI {308} (( resid 34 and name HB1 )) (( resid 36 and name HA )) 3.881 2.082 2.082 peak 14162 weight 1.00000E+00 volume 9.47723E+04 ppm1 1.879 ppm2 4.797
ASSI {309} (( resid 34 and name HB2 )) (( resid 35 and name HN )) 3.721 1.921 1.921 peak 14178 weight 1.00000E+00 volume 1.29595E+05 ppm1 1.304 ppm2 9.617
ASSI {310} ( resid 34 and name HD2#) (( resid 37 and name HA )) 3.741 1.941 1.941 peak 16156 weight 1.00000E+00 volume 3.72271E+05 ppm1 5.321 ppm2 0.789
ASSI {311} (( resid 34 and name HB2 )) (( resid 81 and name HA )) 3.827 2.127 3.637 peak 16693 weight 1.00000E+00 volume 1.13028E+05 ppm1 3.358 ppm2 1.313 !2
ASSI {312} (( resid 36 and name HA )) (( resid 34 and name HG )) 3.237 1.437 1.437 peak 17129 weight 1.00000E+00 volume 3.83301E+05 ppm1 1.698 ppm2 4.805
ASSI {313} ( resid 35 and name HB# ) (( resid 34 and name HA )) 3.192 1.393 1.393 peak 17607 weight 1.00000E+00 volume 4.66346E+05 ppm1 4.614 ppm2 3.952
ASSI {314} (( resid 34 and name HG )) (( resid 34 and name HA )) 2.824 1.023 1.023 peak 17613 weight 1.00000E+00 volume 1.31332E+06 ppm1 4.618 ppm2 1.704
ASSI {315} (( resid 34 and name HB2 )) (( resid 34 and name HA )) 3.042 1.241 1.241 peak 17614 weight 1.00000E+00 volume 7.11673E+05 ppm1 4.609 ppm2 1.312
ASSI {316} ( resid 34 and name HD1#) (( resid 34 and name HA )) 3.309 1.509 1.509 peak 17616 weight 1.00000E+00 volume 1.05783E+06 ppm1 4.612 ppm2 0.865
ASSI {317} ( resid 34 and name HD2#) (( resid 34 and name HA )) 3.46 1.659 1.659 peak 17617 weight 1.00000E+00 volume 7.04672E+05 ppm1 4.612 ppm2 0.769
ASSI {318} ( resid 34 and name HD2#) (( resid 36 and name HA )) 3.518 1.718 1.718 peak 19026 weight 1.00000E+00 volume 6.38521E+05 ppm1 0.785 ppm2 4.803
ASSI {319} ( resid 34 and name HD2#) (( resid 36 and name HN )) 3.785 1.986 1.986 peak 19046 weight 1.00000E+00 volume 3.54334E+05 ppm1 0.775 ppm2 7.962
ASSI {320} ( resid 34 and name HD2#) (( resid 39 and name HA )) 4.068 2.368 3.558 peak 21580 weight 1.00000E+00 volume 1.90689E+05 ppm1 5.016 ppm2 0.765 !1
ASSI {321} (( resid 35 and name HA )) (( resid 34 and name HA )) 2.894 1.194 1.704 peak 23186 weight 1.00000E+00 volume 1.06710E+06 ppm1 4.611 ppm2 4.481 !1
ASSI {322} (( resid 36 and name HB1 )) (( resid 35 and name HA )) 3.476 1.776 3.296 peak 11299 weight 1.00000E+00 volume 2.31617E+05 ppm1 4.497 ppm2 2.069 !2
ASSI {323} (( resid 36 and name HA )) (( resid 35 and name HA )) 3.237 1.437 1.437 peak 11306 weight 1.00000E+00 volume 4.35408E+05 ppm1 4.497 ppm2 4.787
ASSI {324} (( resid 35 and name HA )) ( resid 35 and name HB# ) 2.394 0.594 0.594 peak 18476 weight 1.00000E+00 volume 6.47114E+06 ppm1 3.955 ppm2 4.493
ASSI {325} (( resid 36 and name HA )) ( resid 35 and name HB# ) 2.927 1.227 2.037 peak 18478 weight 1.00000E+00 volume 1.03251E+06 ppm1 3.952 ppm2 4.814 !1
ASSI {326} ( resid 80 and name HD2#) (( resid 36 and name HA )) 3.627 1.927 5.267 peak 10953 weight 1.00000E+00 volume 4.91421E+05 ppm1 0.861 ppm2 4.803 !3
ASSI {327} ( resid 80 and name HD2#) (( resid 36 and name HN )) 4.16 2.46 5.211 peak 10978 weight 1.00000E+00 volume 1.63670E+05 ppm1 0.870 ppm2 7.964 !3
ASSI {328} (( resid 36 and name HG1 )) (( resid 36 and name HA )) 3.273 1.473 1.473 peak 12062 weight 1.00000E+00 volume 3.79053E+05 ppm1 1.788 ppm2 4.781
ASSI {329} (( resid 36 and name HG2 )) (( resid 36 and name HA )) 3.194 1.394 1.394 peak 12064 weight 1.00000E+00 volume 4.84191E+05 ppm1 1.563 ppm2 4.793
ASSI {330} (( resid 36 and name HG2 )) (( resid 38 and name HA )) 3.582 1.782 1.782 peak 12065 weight 1.00000E+00 volume 1.92887E+05 ppm1 1.549 ppm2 5.285
ASSI {331} (( resid 36 and name HG1 )) (( resid 36 and name HN )) 3.666 1.866 1.866 peak 12069 weight 1.00000E+00 volume 1.44542E+05 ppm1 1.795 ppm2 7.955
ASSI {332} (( resid 36 and name HG2 )) (( resid 36 and name HN )) 3.422 1.622 1.622 peak 12070 weight 1.00000E+00 volume 2.63752E+05 ppm1 1.560 ppm2 7.957
ASSI {333} (( resid 36 and name HG2 )) (( resid 38 and name HN )) 3.67 1.87 1.87 peak 12072 weight 1.00000E+00 volume 1.49626E+05 ppm1 1.555 ppm2 8.504
ASSI {334} (( resid 37 and name HN )) (( resid 36 and name HG2 )) 3.801 2.002 2.002 peak 12074 weight 1.00000E+00 volume 1.19290E+05 ppm1 1.558 ppm2 9.766
ASSI {335} (( resid 36 and name HB1 )) (( resid 36 and name HA )) 2.79 0.99 0.99 peak 12393 weight 1.00000E+00 volume 1.51311E+06 ppm1 2.064 ppm2 4.782
ASSI {336} (( resid 78 and name HA )) (( resid 36 and name HA )) 3.23 1.53 3.35 peak 15436 weight 1.00000E+00 volume 4.23429E+05 ppm1 4.621 ppm2 4.796 !2
ASSI {337} (( resid 37 and name HB1 )) (( resid 36 and name HA )) 3.622 1.822 1.822 peak 18611 weight 1.00000E+00 volume 1.70691E+05 ppm1 2.624 ppm2 4.777
ASSI {338} (( resid 37 and name HB2 )) (( resid 36 and name HA )) 3.55 1.85 2.32 peak 18612 weight 1.00000E+00 volume 1.98418E+05 ppm1 2.746 ppm2 4.804 !1
ASSI {339} (( resid 78 and name HB2 )) (( resid 36 and name HA )) 3.408 1.608 1.608 peak 20267 weight 1.00000E+00 volume 2.64761E+05 ppm1 3.133 ppm2 4.788
ASSI {340} (( resid 78 and name HB1 )) (( resid 36 and name HA )) 3.51 1.81 4.43 peak 20268 weight 1.00000E+00 volume 2.24726E+05 ppm1 2.585 ppm2 4.810 !3
ASSI {341} (( resid 38 and name HA )) (( resid 36 and name HA )) 3.295 1.595 4.114 peak 22364 weight 1.00000E+00 volume 3.48011E+05 ppm1 5.287 ppm2 4.792 !2
ASSI {342} (( resid 37 and name HN )) (( resid 78 and name HA )) 3.652 1.852 1.852 peak 15444 weight 1.00000E+00 volume 1.53692E+05 ppm1 4.624 ppm2 9.784
ASSI {343} (( resid 37 and name HA )) (( resid 37 and name HB1 )) 3.064 1.264 1.264 peak 16145 weight 1.00000E+00 volume 6.76680E+05 ppm1 5.317 ppm2 2.617
ASSI {344} (( resid 37 and name HA )) (( resid 70 and name HB1 )) 2.883 1.183 3.653 peak 16147 weight 1.00000E+00 volume 1.12503E+06 ppm1 5.318 ppm2 2.314 !3
ASSI {345} (( resid 37 and name HA )) (( resid 37 and name HN )) 3.521 1.721 1.721 peak 16164 weight 1.00000E+00 volume 2.09262E+05 ppm1 5.318 ppm2 9.775
ASSI {346} (( resid 37 and name HB2 )) (( resid 80 and name HA )) 3.756 1.957 1.957 peak 18613 weight 1.00000E+00 volume 1.27333E+05 ppm1 2.751 ppm2 4.971
ASSI {347} (( resid 37 and name HB1 )) (( resid 80 and name HA )) 3.966 2.167 2.167 peak 18614 weight 1.00000E+00 volume 8.08344E+04 ppm1 2.621 ppm2 4.963
ASSI {348} (( resid 37 and name HB2 )) (( resid 80 and name HN )) 3.79 1.99 1.99 peak 18619 weight 1.00000E+00 volume 1.13653E+05 ppm1 2.750 ppm2 7.151
ASSI {349} (( resid 37 and name HB1 )) (( resid 80 and name HN )) 3.927 2.127 2.127 peak 18620 weight 1.00000E+00 volume 7.84986E+04 ppm1 2.621 ppm2 7.151
ASSI {350} (( resid 37 and name HB1 )) (( resid 38 and name HN )) 3.795 1.995 1.995 peak 18622 weight 1.00000E+00 volume 1.12283E+05 ppm1 2.620 ppm2 8.494
ASSI {351} (( resid 37 and name HB1 )) (( resid 37 and name HN )) 3.611 1.811 1.811 peak 18624 weight 1.00000E+00 volume 1.70850E+05 ppm1 2.621 ppm2 9.777
ASSI {352} (( resid 37 and name HN )) (( resid 78 and name HB2 )) 3.477 1.677 1.677 peak 20281 weight 1.00000E+00 volume 2.25578E+05 ppm1 3.139 ppm2 9.770
ASSI {353} (( resid 37 and name HN )) (( resid 78 and name HB1 )) 3.592 1.792 1.792 peak 20282 weight 1.00000E+00 volume 1.76451E+05 ppm1 2.570 ppm2 9.773
ASSI {354} (( resid 39 and name HA )) (( resid 38 and name HA )) 3.105 1.305 1.305 peak 14013 weight 1.00000E+00 volume 5.73946E+05 ppm1 5.286 ppm2 4.994
ASSI {355} (( resid 38 and name HA )) (( resid 70 and name HB1 )) 2.764 0.9635 0.9635 peak 14021 weight 1.00000E+00 volume 1.69453E+06 ppm1 5.292 ppm2 2.296
ASSI {356} (( resid 73 and name HH2 )) (( resid 38 and name HA )) 3.15 1.45 1.85 peak 15069 weight 1.00000E+00 volume 5.11761E+05 ppm1 5.292 ppm2 6.671 !1
OR {356} (( resid 73 and name HZ3 )) (( resid 38 and name HA ))
ASSI {357} (( resid 38 and name HA )) (( resid 39 and name HN )) 3.037 1.237 1.237 peak 15073 weight 1.00000E+00 volume 6.99592E+05 ppm1 5.285 ppm2 8.393
ASSI {358} (( resid 78 and name HA )) (( resid 38 and name HN )) 3.456 1.756 3.196 peak 15443 weight 1.00000E+00 volume 2.34121E+05 ppm1 4.624 ppm2 8.490 !2
ASSI {359} (( resid 78 and name HA )) (( resid 38 and name HB1 )) 3.195 1.495 3.825 peak 15450 weight 1.00000E+00 volume 4.94114E+05 ppm1 4.616 ppm2 2.338 !3
ASSI {360} (( resid 70 and name HA )) (( resid 38 and name HA )) 3.365 1.566 1.566 peak 17919 weight 1.00000E+00 volume 3.09279E+05 ppm1 1.191 ppm2 5.283
ASSI {361} (( resid 38 and name HB1 )) (( resid 38 and name HA )) 3.073 1.273 1.273 peak 18843 weight 1.00000E+00 volume 6.25778E+05 ppm1 2.335 ppm2 5.291
ASSI {362} (( resid 38 and name HB2 )) (( resid 38 and name HA )) 2.918 1.119 1.119 peak 18844 weight 1.00000E+00 volume 9.90289E+05 ppm1 2.776 ppm2 5.293
ASSI {363} (( resid 38 and name HB1 )) (( resid 39 and name HN )) 3.369 1.568 1.568 peak 18852 weight 1.00000E+00 volume 2.79628E+05 ppm1 2.333 ppm2 8.393
ASSI {364} (( resid 38 and name HB2 )) (( resid 69 and name HA )) 3.591 1.891 2.331 peak 19970 weight 1.00000E+00 volume 1.77659E+05 ppm1 5.370 ppm2 2.786 !1
ASSI {365} (( resid 78 and name HB2 )) (( resid 38 and name HA )) 3.528 1.728 1.728 peak 24080 weight 1.00000E+00 volume 2.07030E+05 ppm1 3.142 ppm2 5.277
ASSI {366} (( resid 39 and name HB2 )) (( resid 39 and name HA )) 2.971 1.171 1.171 peak 12618 weight 1.00000E+00 volume 8.60964E+05 ppm1 5.011 ppm2 4.317
ASSI {367} (( resid 39 and name HA )) (( resid 70 and name HB1 )) 3.721 1.921 1.921 peak 12628 weight 1.00000E+00 volume 1.28851E+05 ppm1 5.010 ppm2 2.313
ASSI {368} (( resid 69 and name HG1 )) (( resid 39 and name HA )) 3.508 1.808 2.218 peak 12630 weight 1.00000E+00 volume 2.15918E+05 ppm1 5.012 ppm2 2.060 !1
ASSI {369} ( resid 72 and name HG# ) (( resid 39 and name HA )) 3.685 1.985 3.035 peak 12632 weight 1.00000E+00 volume 1.43286E+05 ppm1 5.015 ppm2 1.871 !2
ASSI {370} (( resid 40 and name HG12)) (( resid 39 and name HA )) 3.559 1.859 2.479 peak 12639 weight 1.00000E+00 volume 1.68483E+05 ppm1 5.011 ppm2 0.706 !1
ASSI {371} ( resid 40 and name HD1#) (( resid 39 and name HA )) 4.387 2.587 2.587 peak 12641 weight 1.00000E+00 volume 1.20001E+05 ppm1 5.007 ppm2 -0.603
ASSI {372} (( resid 39 and name HA )) (( resid 40 and name HN )) 3.135 1.335 1.335 peak 12652 weight 1.00000E+00 volume 5.32302E+05 ppm1 5.012 ppm2 9.093
ASSI {373} (( resid 68 and name HA )) (( resid 39 and name HB2 )) 3.006 1.207 1.207 peak 13127 weight 1.00000E+00 volume 7.57328E+05 ppm1 4.325 ppm2 3.697
ASSI {374} (( resid 68 and name HA )) (( resid 39 and name HB1 )) 2.873 1.074 1.074 peak 13128 weight 1.00000E+00 volume 1.09596E+06 ppm1 3.841 ppm2 3.690
ASSI {375} (( resid 39 and name HB2 )) (( resid 70 and name HN )) 3.646 1.946 2.755 peak 13179 weight 1.00000E+00 volume 1.61826E+05 ppm1 4.322 ppm2 8.417 !1
ASSI {376} (( resid 39 and name HB2 )) (( resid 40 and name HN )) 3.369 1.569 1.569 peak 13183 weight 1.00000E+00 volume 2.97445E+05 ppm1 4.320 ppm2 9.095
ASSI {377} (( resid 70 and name HA )) (( resid 39 and name HA )) 3.753 1.954 1.954 peak 17918 weight 1.00000E+00 volume 1.22426E+05 ppm1 1.184 ppm2 5.001
ASSI {378} (( resid 40 and name HA )) (( resid 39 and name HN )) 3.962 2.162 2.162 peak 18018 weight 1.00000E+00 volume 6.71390E+04 ppm1 5.384 ppm2 8.382
ASSI {379} ( resid 62 and name HD1#) (( resid 39 and name HA )) 3.203 1.503 3.703 peak 19671 weight 1.00000E+00 volume 1.48495E+06 ppm1 0.277 ppm2 5.019 !3
ASSI {380} (( resid 39 and name HB2 )) (( resid 69 and name HA )) 3.707 1.907 1.907 peak 19965 weight 1.00000E+00 volume 1.30901E+05 ppm1 5.380 ppm2 4.314
ASSI {381} (( resid 39 and name HA )) (( resid 69 and name HA )) 3.492 1.692 1.692 peak 23959 weight 1.00000E+00 volume 2.21833E+05 ppm1 5.375 ppm2 5.023
ASSI {382} (( resid 41 and name HA )) (( resid 40 and name HG12)) 3.162 1.462 3.351 peak 11256 weight 1.00000E+00 volume 4.94958E+05 ppm1 4.997 ppm2 0.715 !2
ASSI {383} (( resid 42 and name HA )) (( resid 40 and name HG12)) 2.834 1.134 5.164 peak 11649 weight 1.00000E+00 volume 1.42195E+06 ppm1 4.233 ppm2 0.713 !3
ASSI {384} ( resid 66 and name HB# ) (( resid 40 and name HA )) 3.925 2.225 2.985 peak 13062 weight 1.00000E+00 volume 9.74047E+04 ppm1 1.994 ppm2 5.357 !1
ASSI {385} (( resid 40 and name HB )) (( resid 66 and name HA )) 3.817 2.117 2.517 peak 14461 weight 1.00000E+00 volume 1.13283E+05 ppm1 1.179 ppm2 4.828 !1
ASSI {386} (( resid 40 and name HB )) (( resid 40 and name HN )) 3.269 1.469 1.469 peak 14470 weight 1.00000E+00 volume 4.08413E+05 ppm1 1.178 ppm2 9.090
ASSI {387} (( resid 67 and name HB1 )) (( resid 40 and name HN )) 3.697 1.897 1.897 peak 16911 weight 1.00000E+00 volume 1.29281E+05 ppm1 3.817 ppm2 9.097
ASSI {388} (( resid 70 and name HA )) ( resid 40 and name HD1#) 4.461 2.661 2.661 peak 17902 weight 1.00000E+00 volume 1.04051E+05 ppm1 1.171 ppm2 -0.600
ASSI {389} (( resid 40 and name HA )) (( resid 69 and name HA )) 2.732 1.032 5.183 peak 17998 weight 1.00000E+00 volume 1.85045E+06 ppm1 5.375 ppm2 5.375 !3
ASSI {390} (( resid 41 and name HB2 )) (( resid 40 and name HA )) 3.678 1.877 1.877 peak 18005 weight 1.00000E+00 volume 1.39783E+05 ppm1 5.380 ppm2 1.687
OR {390} (( resid 41 and name HE2 )) (( resid 40 and name HA ))
ASSI {391} (( resid 40 and name HG12)) (( resid 40 and name HA )) 3.103 1.303 1.303 peak 18009 weight 1.00000E+00 volume 6.17795E+05 ppm1 5.373 ppm2 0.709
ASSI {392} ( resid 40 and name HG2#) (( resid 40 and name HA )) 3.334 1.534 1.534 peak 18011 weight 1.00000E+00 volume 1.02814E+06 ppm1 5.381 ppm2 0.248
ASSI {393} ( resid 62 and name HD2#) (( resid 40 and name HA )) 4.439 2.639 2.639 peak 18013 weight 1.00000E+00 volume 1.02325E+05 ppm1 5.376 ppm2 -0.255
ASSI {394} ( resid 40 and name HD1#) (( resid 40 and name HA )) 3.78 1.98 1.98 peak 18014 weight 1.00000E+00 volume 3.78023E+05 ppm1 5.384 ppm2 -0.593
ASSI {395} (( resid 40 and name HB )) (( resid 69 and name HA )) 3.57 1.87 3.56 peak 19978 weight 1.00000E+00 volume 1.85510E+05 ppm1 5.369 ppm2 1.160 !2
ASSI {396} ( resid 40 and name HD1#) (( resid 73 and name HA )) 4.334 2.534 2.534 peak 20039 weight 1.00000E+00 volume 1.24208E+05 ppm1 5.312 ppm2 -0.582
ASSI {397} (( resid 9 and name HB )) (( resid 40 and name HA )) 3.79 1.99 1.99 peak 20818 weight 1.00000E+00 volume 1.13883E+05 ppm1 3.522 ppm2 5.357
ASSI {398} (( resid 41 and name HA )) (( resid 42 and name HA )) 3.173 1.373 1.373 peak 11244 weight 1.00000E+00 volume 4.86623E+05 ppm1 4.998 ppm2 4.223
ASSI {399} (( resid 41 and name HA )) (( resid 41 and name HE1 )) 3.127 1.327 1.327 peak 11249 weight 1.00000E+00 volume 5.40299E+05 ppm1 4.995 ppm2 1.949
ASSI {400} (( resid 41 and name HB1 )) (( resid 41 and name HA )) 2.877 1.077 1.077 peak 11250 weight 1.00000E+00 volume 1.12582E+06 ppm1 4.997 ppm2 1.734
ASSI {401} ( resid 9 and name HG2#) (( resid 41 and name HA )) 4.337 2.537 2.537 peak 11257 weight 1.00000E+00 volume 1.17159E+05 ppm1 4.996 ppm2 0.545
ASSI {402} (( resid 41 and name HA )) ( resid 8 and name HG2#) 3.98 2.28 4.02 peak 11260 weight 1.00000E+00 volume 2.25915E+05 ppm1 4.999 ppm2 -0.567 !2
ASSI {403} (( resid 41 and name HA )) (( resid 41 and name HG1 )) 3.154 1.354 1.354 peak 11532 weight 1.00000E+00 volume 5.27522E+05 ppm1 0.803 ppm2 4.990
ASSI {404} (( resid 41 and name HA )) (( resid 41 and name HG2 )) 3.165 1.365 1.365 peak 11533 weight 1.00000E+00 volume 4.93567E+05 ppm1 1.297 ppm2 4.998
ASSI {405} (( resid 41 and name HB2 )) (( resid 42 and name HA )) 3.584 1.784 1.784 peak 11644 weight 1.00000E+00 volume 1.84369E+05 ppm1 4.239 ppm2 1.674
OR {405} (( resid 42 and name HA )) (( resid 41 and name HE2 ))
ASSI {406} (( resid 41 and name HA )) ( resid 66 and name HB# ) 3.416 1.616 1.616 peak 13060 weight 1.00000E+00 volume 2.66407E+05 ppm1 1.995 ppm2 4.992
ASSI {407} (( resid 41 and name HB2 )) (( resid 9 and name HA )) 3.603 1.903 4.923 peak 13916 weight 1.00000E+00 volume 1.74520E+05 ppm1 4.613 ppm2 1.690 !2
ASSI {408} (( resid 41 and name HA )) (( resid 41 and name HE2 )) 3.519 1.72 1.72 peak 14432 weight 1.00000E+00 volume 2.08293E+05 ppm1 1.695 ppm2 4.976
ASSI {409} (( resid 41 and name HE2 )) (( resid 43 and name HA )) 3.123 1.423 2.863 peak 15659 weight 1.00000E+00 volume 5.53915E+05 ppm1 4.488 ppm2 1.694 !2
OR {409} (( resid 41 and name HB2 )) (( resid 43 and name HA ))
ASSI {410} (( resid 41 and name HB1 )) (( resid 66 and name HA )) 3.291 1.491 1.491 peak 17143 weight 1.00000E+00 volume 3.52219E+05 ppm1 1.738 ppm2 4.822
ASSI {411} (( resid 41 and name HB1 )) (( resid 42 and name HN )) 3.389 1.589 1.589 peak 17150 weight 1.00000E+00 volume 2.91334E+05 ppm1 1.748 ppm2 9.323
ASSI {412} (( resid 41 and name HA )) (( resid 43 and name HB1 )) 3.473 1.773 4.733 peak 17546 weight 1.00000E+00 volume 2.31472E+05 ppm1 2.056 ppm2 4.981 !2
ASSI {413} (( resid 41 and name HA )) (( resid 42 and name HB )) 3.229 1.529 2.509 peak 20672 weight 1.00000E+00 volume 3.99761E+05 ppm1 2.482 ppm2 4.993 !1
ASSI {414} (( resid 41 and name HA )) (( resid 9 and name HB )) 3.411 1.711 2.621 peak 20819 weight 1.00000E+00 volume 2.82284E+05 ppm1 3.522 ppm2 4.979 !2
ASSI {415} (( resid 41 and name HA )) (( resid 47 and name HD1 )) 3.078 1.378 4.898 peak 21213 weight 1.00000E+00 volume 6.26073E+05 ppm1 5.000 ppm2 6.985 !2
ASSI {416} (( resid 42 and name HN )) ( resid 42 and name HG2#) 3.63 1.83 1.83 peak 11479 weight 1.00000E+00 volume 5.23971E+05 ppm1 1.081 ppm2 9.313
ASSI {417} (( resid 42 and name HA )) (( resid 64 and name HA )) 3.111 1.411 3.241 peak 11638 weight 1.00000E+00 volume 5.92593E+05 ppm1 4.239 ppm2 4.018 !2
ASSI {418} (( resid 42 and name HA )) (( resid 43 and name HB1 )) 3.361 1.661 2.291 peak 11642 weight 1.00000E+00 volume 3.09003E+05 ppm1 4.234 ppm2 2.074 !1
ASSI {419} (( resid 42 and name HA )) ( resid 46 and name HG2#) 3.817 2.117 5.397 peak 11648 weight 1.00000E+00 volume 3.52140E+05 ppm1 4.236 ppm2 0.896 !4
ASSI {420} (( resid 42 and name HA )) (( resid 8 and name HG11)) 3.338 1.538 1.538 peak 11650 weight 1.00000E+00 volume 3.34325E+05 ppm1 4.244 ppm2 0.520
ASSI {421} (( resid 42 and name HA )) ( resid 8 and name HD1#) 3.944 2.144 2.144 peak 11652 weight 1.00000E+00 volume 2.57669E+05 ppm1 4.229 ppm2 -0.068
ASSI {422} (( resid 42 and name HA )) (( resid 8 and name HB )) 3.456 1.656 1.656 peak 11653 weight 1.00000E+00 volume 2.48205E+05 ppm1 4.238 ppm2 -0.356
ASSI {423} (( resid 42 and name HA )) ( resid 8 and name HG2#) 3.987 2.187 2.187 peak 11654 weight 1.00000E+00 volume 2.45504E+05 ppm1 4.245 ppm2 -0.560
ASSI {424} (( resid 42 and name HA )) (( resid 8 and name HG12)) 3.505 1.705 1.705 peak 11655 weight 1.00000E+00 volume 2.31343E+05 ppm1 4.243 ppm2 -0.779
ASSI {425} (( resid 42 and name HA )) (( resid 47 and name HD1 )) 3.691 1.89 1.89 peak 11658 weight 1.00000E+00 volume 1.43672E+05 ppm1 4.240 ppm2 6.973
OR {425} (( resid 42 and name HA )) (( resid 47 and name HZ2 ))
ASSI {426} (( resid 42 and name HA )) (( resid 44 and name HN )) 2.946 1.246 1.586 peak 11660 weight 1.00000E+00 volume 9.57422E+05 ppm1 4.240 ppm2 8.441 !1
ASSI {427} (( resid 42 and name HA )) (( resid 42 and name HN )) 3.711 1.911 1.911 peak 11662 weight 1.00000E+00 volume 1.29601E+05 ppm1 4.239 ppm2 9.334
ASSI {428} (( resid 42 and name HA )) (( resid 66 and name HG1 )) 3.574 1.874 4.294 peak 14617 weight 1.00000E+00 volume 1.82894E+05 ppm1 1.901 ppm2 4.229 !2
ASSI {429} (( resid 42 and name HN )) (( resid 66 and name HG2 )) 3.466 1.766 2.896 peak 14631 weight 1.00000E+00 volume 2.60181E+05 ppm1 2.275 ppm2 9.325 !2
ASSI {430} (( resid 43 and name HA )) ( resid 42 and name HG2#) 3.867 2.067 2.067 peak 15661 weight 1.00000E+00 volume 2.95498E+05 ppm1 4.499 ppm2 1.079
ASSI {431} (( resid 43 and name HA )) ( resid 42 and name HG1#) 4.192 2.392 2.392 peak 15664 weight 1.00000E+00 volume 1.59458E+05 ppm1 4.494 ppm2 0.752
ASSI {432} (( resid 7 and name HA )) ( resid 42 and name HG1#) 3.569 1.769 1.769 peak 17665 weight 1.00000E+00 volume 5.43593E+05 ppm1 5.002 ppm2 0.760
ASSI {433} (( resid 66 and name HA )) ( resid 42 and name HG1#) 3.912 2.212 3.692 peak 18718 weight 1.00000E+00 volume 2.46936E+05 ppm1 4.832 ppm2 0.740 !2
ASSI {434} (( resid 64 and name HA )) ( resid 42 and name HG2#) 3.048 1.248 1.248 peak 20486 weight 1.00000E+00 volume 2.19858E+06 ppm1 4.007 ppm2 1.074
ASSI {435} (( resid 42 and name HN )) (( resid 7 and name HB1 )) 3.34 1.64 4.51 peak 20518 weight 1.00000E+00 volume 3.32416E+05 ppm1 1.648 ppm2 9.339 !2
ASSI {436} (( resid 64 and name HA )) (( resid 42 and name HB )) 2.787 0.987 0.987 peak 20669 weight 1.00000E+00 volume 1.47199E+06 ppm1 2.476 ppm2 4.009
ASSI {437} (( resid 42 and name HB )) (( resid 65 and name HN )) 2.976 1.276 1.696 peak 20676 weight 1.00000E+00 volume 7.98519E+05 ppm1 2.477 ppm2 8.655 !1
ASSI {438} (( resid 42 and name HN )) (( resid 42 and name HB )) 3.238 1.438 1.438 peak 20677 weight 1.00000E+00 volume 4.08259E+05 ppm1 2.489 ppm2 9.315
ASSI {439} (( resid 42 and name HA )) (( resid 66 and name HG2 )) 3.154 1.454 4.094 peak 22191 weight 1.00000E+00 volume 5.61356E+05 ppm1 2.271 ppm2 4.229 !1
ASSI {440} (( resid 43 and name HG2 )) (( resid 44 and name HN )) 3.184 1.484 2.044 peak 11743 weight 1.00000E+00 volume 4.76345E+05 ppm1 2.212 ppm2 8.442 !1
ASSI {441} (( resid 43 and name HB1 )) (( resid 6 and name HA )) 3.552 1.852 3.812 peak 15082 weight 1.00000E+00 volume 1.89972E+05 ppm1 4.534 ppm2 2.068 !2
ASSI {442} (( resid 43 and name HB2 )) (( resid 6 and name HA )) 3.522 1.822 4.072 peak 15083 weight 1.00000E+00 volume 2.08851E+05 ppm1 4.538 ppm2 1.888 !3
ASSI {443} (( resid 43 and name HA )) (( resid 44 and name HA2 )) 3.123 1.323 1.323 peak 15648 weight 1.00000E+00 volume 5.47554E+05 ppm1 4.489 ppm2 4.086
ASSI {444} (( resid 43 and name HA )) ( resid 7 and name HE# ) 3.409 1.609 1.609 peak 15655 weight 1.00000E+00 volume 2.53507E+05 ppm1 4.493 ppm2 2.711
ASSI {445} (( resid 43 and name HA )) (( resid 43 and name HG2 )) 2.907 1.107 1.107 peak 15656 weight 1.00000E+00 volume 1.00352E+06 ppm1 4.489 ppm2 2.204
ASSI {446} (( resid 43 and name HA )) (( resid 43 and name HB1 )) 2.716 0.916 0.916 peak 15657 weight 1.00000E+00 volume 1.95597E+06 ppm1 4.492 ppm2 2.068
ASSI {447} (( resid 43 and name HA )) ( resid 8 and name HD1#) 4.441 2.741 3.78 peak 15667 weight 1.00000E+00 volume 1.08734E+05 ppm1 4.500 ppm2 -0.046 !1
ASSI {448} (( resid 43 and name HA )) ( resid 67 and name HE# ) 3.866 2.166 5.636 peak 15669 weight 1.00000E+00 volume 2.04802E+05 ppm1 4.493 ppm2 6.853 !3
ASSI {449} (( resid 8 and name HN )) (( resid 43 and name HG2 )) 3.159 1.459 4.468 peak 17361 weight 1.00000E+00 volume 4.99580E+05 ppm1 2.205 ppm2 8.472 !2
ASSI {450} (( resid 7 and name HA )) (( resid 43 and name HB2 )) 3.066 1.366 2.575 peak 17660 weight 1.00000E+00 volume 6.43217E+05 ppm1 5.002 ppm2 1.904 !2
ASSI {451} (( resid 7 and name HD2 )) (( resid 44 and name HN )) 3.412 1.712 4.041 peak 15742 weight 1.00000E+00 volume 2.55459E+05 ppm1 1.484 ppm2 8.446 !2
ASSI {452} ( resid 8 and name HG2#) (( resid 44 and name HN )) 3.29 1.59 5.14 peak 17601 weight 1.00000E+00 volume 1.15248E+06 ppm1 -0.562 ppm2 8.447 !3
ASSI {453} (( resid 8 and name HA )) (( resid 44 and name HA2 )) 3.287 1.587 4.727 peak 18774 weight 1.00000E+00 volume 3.76577E+05 ppm1 4.085 ppm2 4.473 !2
ASSI {454} (( resid 44 and name HA2 )) (( resid 6 and name HA )) 3.353 1.553 1.553 peak 18775 weight 1.00000E+00 volume 2.96448E+05 ppm1 4.085 ppm2 4.525
ASSI {455} (( resid 44 and name HA2 )) (( resid 45 and name HN )) 3.211 1.411 1.411 peak 18778 weight 1.00000E+00 volume 4.31219E+05 ppm1 4.080 ppm2 8.091
ASSI {456} (( resid 44 and name HA2 )) (( resid 44 and name HN )) 3.312 1.513 1.513 peak 18779 weight 1.00000E+00 volume 3.38917E+05 ppm1 4.081 ppm2 8.436
ASSI {457} (( resid 44 and name HA1 )) (( resid 45 and name HN )) 3.145 1.345 1.345 peak 18780 weight 1.00000E+00 volume 5.37740E+05 ppm1 4.237 ppm2 8.089
ASSI {458} (( resid 44 and name HA1 )) (( resid 44 and name HN )) 3.275 1.475 1.475 peak 18781 weight 1.00000E+00 volume 3.64434E+05 ppm1 4.234 ppm2 8.445
ASSI {459} (( resid 46 and name HA )) (( resid 44 and name HA1 )) 3.878 2.178 4.358 peak 18783 weight 1.00000E+00 volume 9.38527E+04 ppm1 4.230 ppm2 4.841 !3
ASSI {460} (( resid 44 and name HA1 )) (( resid 6 and name HA )) 3.16 1.36 1.36 peak 18784 weight 1.00000E+00 volume 5.37510E+05 ppm1 4.239 ppm2 4.527
ASSI {461} (( resid 44 and name HA1 )) (( resid 7 and name HN )) 3.608 1.808 1.808 peak 18794 weight 1.00000E+00 volume 1.58304E+05 ppm1 4.230 ppm2 8.604
ASSI {462} (( resid 64 and name HG2 )) (( resid 45 and name HN )) 3.326 1.526 1.526 peak 11334 weight 1.00000E+00 volume 3.19798E+05 ppm1 2.478 ppm2 8.096
ASSI {463} (( resid 46 and name HA )) (( resid 45 and name HA2 )) 2.99 1.29 1.741 peak 20186 weight 1.00000E+00 volume 8.51461E+05 ppm1 4.853 ppm2 4.037 !1
ASSI {464} (( resid 46 and name HA )) (( resid 45 and name HA1 )) 3.298 1.498 1.498 peak 20187 weight 1.00000E+00 volume 3.47436E+05 ppm1 4.855 ppm2 3.853
ASSI {465} (( resid 46 and name HA )) (( resid 63 and name HB2 )) 3.127 1.427 2.036 peak 11500 weight 1.00000E+00 volume 5.53156E+05 ppm1 2.102 ppm2 4.849 !1
ASSI {466} (( resid 46 and name HA )) (( resid 63 and name HB1 )) 3.013 1.213 1.213 peak 11501 weight 1.00000E+00 volume 7.89403E+05 ppm1 2.446 ppm2 4.849
ASSI {467} (( resid 46 and name HA )) ( resid 63 and name HG# ) 3.389 1.689 3.029 peak 12307 weight 1.00000E+00 volume 2.76497E+05 ppm1 2.001 ppm2 4.853 !2
ASSI {468} (( resid 46 and name HB )) (( resid 47 and name HA )) 2.892 1.192 1.902 peak 13379 weight 1.00000E+00 volume 1.15408E+06 ppm1 3.641 ppm2 4.818 !1
ASSI {469} (( resid 46 and name HB )) (( resid 47 and name HN )) 3.439 1.639 1.639 peak 13383 weight 1.00000E+00 volume 2.46280E+05 ppm1 3.647 ppm2 8.573
ASSI {470} (( resid 46 and name HA )) (( resid 63 and name HD2 )) 3.343 1.643 2.982 peak 18246 weight 1.00000E+00 volume 3.27405E+05 ppm1 4.146 ppm2 4.856 !2
ASSI {471} (( resid 88 and name HA )) (( resid 46 and name HB )) 2.541 0.841 2.871 peak 19586 weight 1.00000E+00 volume 3.61215E+06 ppm1 4.539 ppm2 3.639 !2
ASSI {472} ( resid 46 and name HG2#) (( resid 64 and name HA )) 3.84 2.04 2.04 peak 20487 weight 1.00000E+00 volume 3.36736E+05 ppm1 4.006 ppm2 0.885
ASSI {473} (( resid 46 and name HA )) (( resid 64 and name HA )) 3.416 1.616 1.616 peak 20490 weight 1.00000E+00 volume 2.65899E+05 ppm1 4.015 ppm2 4.863
ASSI {474} (( resid 61 and name HB )) (( resid 46 and name HA )) 3.488 1.788 3.888 peak 23812 weight 1.00000E+00 volume 2.22582E+05 ppm1 2.052 ppm2 4.839 !1
ASSI {475} (( resid 85 and name HA )) (( resid 47 and name HN )) 3.8 2.0 2.0 peak 12611 weight 1.00000E+00 volume 1.14071E+05 ppm1 3.217 ppm2 8.571
ASSI {476} (( resid 8 and name HA )) (( resid 47 and name HD1 )) 3.274 1.474 1.474 peak 13572 weight 1.00000E+00 volume 3.54679E+05 ppm1 4.491 ppm2 6.964
OR {476} (( resid 8 and name HA )) (( resid 47 and name HZ2 ))
ASSI {477} ( resid 6 and name HG2#) (( resid 47 and name HA )) 3.846 2.046 2.046 peak 13868 weight 1.00000E+00 volume 3.22297E+05 ppm1 0.989 ppm2 4.818
ASSI {478} ( resid 61 and name HD1#) (( resid 47 and name HA )) 3.742 2.042 3.502 peak 14755 weight 1.00000E+00 volume 3.97328E+05 ppm1 0.663 ppm2 4.819 !2
ASSI {479} ( resid 61 and name HG2#) (( resid 47 and name HN )) 3.888 2.087 2.087 peak 15995 weight 1.00000E+00 volume 2.88563E+05 ppm1 0.672 ppm2 8.585
ASSI {480} (( resid 47 and name HA )) ( resid 49 and name HG2#) 3.884 2.084 2.084 peak 16643 weight 1.00000E+00 volume 2.81232E+05 ppm1 0.826 ppm2 4.816
ASSI {481} (( resid 7 and name HA )) (( resid 47 and name HH2 )) 3.41 1.611 1.611 peak 17669 weight 1.00000E+00 volume 2.68447E+05 ppm1 5.005 ppm2 6.643
ASSI {482} (( resid 63 and name HD1 )) (( resid 47 and name HN )) 3.538 1.838 2.258 peak 18251 weight 1.00000E+00 volume 1.97055E+05 ppm1 3.648 ppm2 8.590 !1
ASSI {483} ( resid 48 and name HB# ) (( resid 47 and name HA )) 3.448 1.648 1.648 peak 19390 weight 1.00000E+00 volume 7.95385E+05 ppm1 1.111 ppm2 4.821
ASSI {484} ( resid 86 and name HG2#) (( resid 47 and name HA )) 3.171 1.371 1.371 peak 19792 weight 1.00000E+00 volume 1.59687E+06 ppm1 0.630 ppm2 4.822
ASSI {485} ( resid 84 and name HB# ) (( resid 47 and name HA )) 3.328 1.628 3.008 peak 23533 weight 1.00000E+00 volume 3.09042E+05 ppm1 4.816 ppm2 1.683 !2
ASSI {486} (( resid 83 and name HB1 )) (( resid 48 and name HN )) 3.634 1.834 1.834 peak 10807 weight 1.00000E+00 volume 1.66309E+05 ppm1 3.619 ppm2 9.525
ASSI {487} ( resid 48 and name HB# ) (( resid 85 and name HA )) 4.112 2.312 2.312 peak 12595 weight 1.00000E+00 volume 1.88164E+05 ppm1 3.217 ppm2 1.128
ASSI {488} (( resid 48 and name HA )) (( resid 85 and name HA )) 3.931 2.231 2.951 peak 12606 weight 1.00000E+00 volume 9.20744E+04 ppm1 3.206 ppm2 5.172 !1
ASSI {489} (( resid 48 and name HA )) (( resid 49 and name HA )) 3.203 1.403 1.403 peak 14397 weight 1.00000E+00 volume 4.53144E+05 ppm1 5.352 ppm2 5.184
ASSI {490} ( resid 48 and name HB# ) (( resid 49 and name HA )) 3.606 1.806 1.806 peak 14405 weight 1.00000E+00 volume 5.17238E+05 ppm1 5.351 ppm2 1.133
ASSI {491} ( resid 61 and name HD1#) (( resid 48 and name HA )) 3.199 1.398 1.398 peak 14756 weight 1.00000E+00 volume 1.45249E+06 ppm1 0.664 ppm2 5.173
ASSI {492} ( resid 62 and name HD1#) (( resid 48 and name HA )) 4.224 2.424 2.424 peak 15939 weight 1.00000E+00 volume 1.60033E+05 ppm1 5.182 ppm2 0.282
ASSI {493} (( resid 48 and name HA )) ( resid 49 and name HG2#) 3.457 1.657 1.657 peak 16645 weight 1.00000E+00 volume 7.68606E+05 ppm1 0.830 ppm2 5.163
ASSI {494} (( resid 48 and name HA )) ( resid 49 and name HG1#) 3.525 1.725 1.725 peak 16648 weight 1.00000E+00 volume 6.86110E+05 ppm1 1.068 ppm2 5.160
ASSI {495} ( resid 49 and name HG1#) (( resid 48 and name HN )) 4.149 2.349 2.349 peak 16669 weight 1.00000E+00 volume 1.86276E+05 ppm1 1.069 ppm2 9.529
ASSI {496} ( resid 49 and name HG2#) (( resid 48 and name HN )) 4.269 2.469 2.469 peak 16670 weight 1.00000E+00 volume 1.38463E+05 ppm1 0.838 ppm2 9.521
ASSI {497} ( resid 48 and name HB# ) (( resid 48 and name HA )) 2.958 1.158 1.158 peak 19391 weight 1.00000E+00 volume 2.96216E+06 ppm1 1.115 ppm2 5.170
ASSI {498} ( resid 48 and name HB# ) (( resid 83 and name HA )) 3.51 1.71 1.71 peak 19393 weight 1.00000E+00 volume 6.99309E+05 ppm1 1.118 ppm2 6.453
ASSI {499} ( resid 48 and name HB# ) (( resid 49 and name HN )) 3.557 1.757 1.757 peak 19401 weight 1.00000E+00 volume 6.12868E+05 ppm1 1.116 ppm2 9.071
ASSI {500} ( resid 48 and name HB# ) (( resid 48 and name HN )) 3.295 1.495 1.495 peak 19402 weight 1.00000E+00 volume 1.16115E+06 ppm1 1.116 ppm2 9.531
ASSI {501} ( resid 48 and name HB# ) (( resid 84 and name HN )) 3.846 2.046 2.046 peak 19403 weight 1.00000E+00 volume 3.87535E+05 ppm1 1.115 ppm2 10.098
ASSI {502} (( resid 48 and name HA )) (( resid 83 and name HA )) 3.761 1.961 1.961 peak 19605 weight 1.00000E+00 volume 1.23947E+05 ppm1 6.438 ppm2 5.174
ASSI {503} ( resid 86 and name HG2#) (( resid 48 and name HA )) 3.823 2.023 2.023 peak 19794 weight 1.00000E+00 volume 3.39567E+05 ppm1 0.630 ppm2 5.159
ASSI {504} ( resid 86 and name HG2#) (( resid 48 and name HN )) 3.498 1.698 1.698 peak 19797 weight 1.00000E+00 volume 6.87697E+05 ppm1 0.629 ppm2 9.526
ASSI {505} (( resid 48 and name HA )) ( resid 84 and name HG# ) 3.704 2.004 3.474 peak 22644 weight 1.00000E+00 volume 1.50488E+05 ppm1 5.181 ppm2 1.320 !2
ASSI {506} (( resid 60 and name HA )) (( resid 49 and name HN )) 2.896 1.196 2.596 peak 12265 weight 1.00000E+00 volume 1.07395E+06 ppm1 4.629 ppm2 9.086 !2
ASSI {507} (( resid 49 and name HB )) (( resid 50 and name HA )) 3.504 1.704 1.704 peak 13275 weight 1.00000E+00 volume 2.13943E+05 ppm1 5.598 ppm2 2.312
ASSI {508} (( resid 50 and name HA )) (( resid 49 and name HN )) 3.784 1.984 1.984 peak 13287 weight 1.00000E+00 volume 1.07000E+05 ppm1 5.588 ppm2 9.071
ASSI {509} (( resid 51 and name HB2 )) (( resid 49 and name HA )) 3.801 2.101 4.401 peak 13698 weight 1.00000E+00 volume 1.09390E+05 ppm1 2.615 ppm2 5.371 !2
ASSI {510} (( resid 49 and name HA )) (( resid 50 and name HA )) 3.771 1.971 1.971 peak 14395 weight 1.00000E+00 volume 1.20814E+05 ppm1 5.346 ppm2 5.575
ASSI {511} (( resid 83 and name HB2 )) (( resid 49 and name HA )) 3.374 1.574 1.574 peak 14399 weight 1.00000E+00 volume 2.98704E+05 ppm1 5.343 ppm2 3.714
ASSI {512} (( resid 85 and name HA )) (( resid 49 and name HA )) 3.697 1.997 5.597 peak 14400 weight 1.00000E+00 volume 1.38530E+05 ppm1 5.353 ppm2 3.195 !3
ASSI {513} (( resid 81 and name HB1 )) (( resid 49 and name HA )) 3.72 2.02 3.559 peak 14401 weight 1.00000E+00 volume 1.26728E+05 ppm1 5.354 ppm2 3.340 !1
ASSI {514} (( resid 49 and name HB )) (( resid 49 and name HA )) 2.948 1.148 1.148 peak 14402 weight 1.00000E+00 volume 9.26412E+05 ppm1 5.348 ppm2 2.310
ASSI {515} (( resid 49 and name HA )) ( resid 55 and name HD# ) 3.655 1.955 2.655 peak 14409 weight 1.00000E+00 volume 3.03080E+05 ppm1 5.349 ppm2 6.795 !1
ASSI {516} ( resid 61 and name HD1#) (( resid 49 and name HN )) 3.888 2.087 2.087 peak 14758 weight 1.00000E+00 volume 2.96683E+05 ppm1 0.663 ppm2 9.086
ASSI {517} ( resid 49 and name HG2#) (( resid 51 and name HA )) 3.961 2.161 2.161 peak 16214 weight 1.00000E+00 volume 2.59682E+05 ppm1 4.742 ppm2 0.845
ASSI {518} (( resid 8 and name HA )) ( resid 49 and name HG1#) 4.043 2.244 2.244 peak 16638 weight 1.00000E+00 volume 2.67979E+05 ppm1 1.086 ppm2 4.492
ASSI {519} (( resid 8 and name HA )) ( resid 49 and name HG2#) 4.065 2.365 4.085 peak 16641 weight 1.00000E+00 volume 1.93967E+05 ppm1 0.838 ppm2 4.499 !2
ASSI {520} ( resid 49 and name HG2#) (( resid 49 and name HA )) 3.538 1.738 1.738 peak 16646 weight 1.00000E+00 volume 6.56029E+05 ppm1 0.833 ppm2 5.346
ASSI {521} ( resid 49 and name HG1#) (( resid 49 and name HA )) 3.123 1.323 1.323 peak 16647 weight 1.00000E+00 volume 1.85668E+06 ppm1 1.070 ppm2 5.338
ASSI {522} (( resid 83 and name HA )) ( resid 49 and name HG1#) 3.341 1.541 1.541 peak 16653 weight 1.00000E+00 volume 1.02803E+06 ppm1 1.068 ppm2 6.439
ASSI {523} (( resid 83 and name HA )) ( resid 49 and name HG2#) 4.005 2.205 2.205 peak 16654 weight 1.00000E+00 volume 2.41384E+05 ppm1 0.828 ppm2 6.440
ASSI {524} (( resid 49 and name HB )) (( resid 60 and name HA )) 2.924 1.224 4.634 peak 17290 weight 1.00000E+00 volume 1.04604E+06 ppm1 2.283 ppm2 4.651 !3
ASSI {525} (( resid 83 and name HA )) (( resid 49 and name HA )) 3.053 1.253 1.253 peak 19603 weight 1.00000E+00 volume 7.04017E+05 ppm1 6.446 ppm2 5.338
ASSI {526} (( resid 83 and name HA )) (( resid 49 and name HB )) 3.33 1.63 3.0 peak 21341 weight 1.00000E+00 volume 3.44190E+05 ppm1 2.307 ppm2 6.433 !2
ASSI {527} ( resid 49 and name HG1#) (( resid 49 and name HN )) 3.554 1.755 1.755 peak 22871 weight 1.00000E+00 volume 5.91680E+05 ppm1 1.074 ppm2 9.057
ASSI {528} (( resid 50 and name HA )) (( resid 59 and name HA )) 3.184 1.384 1.384 peak 13269 weight 1.00000E+00 volume 4.89708E+05 ppm1 5.586 ppm2 5.109
ASSI {529} (( resid 51 and name HB2 )) (( resid 50 and name HA )) 3.401 1.601 1.601 peak 13273 weight 1.00000E+00 volume 2.71769E+05 ppm1 5.596 ppm2 2.613
ASSI {530} (( resid 51 and name HB1 )) (( resid 50 and name HA )) 3.381 1.581 1.581 peak 13274 weight 1.00000E+00 volume 2.88994E+05 ppm1 5.592 ppm2 2.480
ASSI {531} ( resid 79 and name HG# ) (( resid 50 and name HA )) 3.385 1.685 4.145 peak 13277 weight 1.00000E+00 volume 2.89383E+05 ppm1 5.604 ppm2 1.604 !2
ASSI {532} (( resid 52 and name HG2 )) (( resid 50 and name HA )) 3.429 1.729 4.72 peak 13278 weight 1.00000E+00 volume 2.59562E+05 ppm1 5.595 ppm2 1.417 !2
ASSI {533} ( resid 80 and name HD1#) (( resid 50 and name HA )) 3.937 2.137 2.137 peak 13279 weight 1.00000E+00 volume 2.61800E+05 ppm1 5.597 ppm2 1.198
ASSI {534} (( resid 50 and name HA )) ( resid 55 and name HD# ) 3.654 1.954 2.584 peak 13282 weight 1.00000E+00 volume 3.31045E+05 ppm1 5.598 ppm2 6.807 !1
ASSI {535} (( resid 51 and name HA )) (( resid 50 and name HA )) 3.626 1.826 1.826 peak 16199 weight 1.00000E+00 volume 1.84053E+05 ppm1 4.742 ppm2 5.586
ASSI {536} (( resid 55 and name HA )) (( resid 50 and name HA )) 3.98 2.18 2.18 peak 16720 weight 1.00000E+00 volume 8.33502E+04 ppm1 3.018 ppm2 5.581
ASSI {537} (( resid 50 and name HB2 )) (( resid 50 and name HA )) 3.417 1.616 1.616 peak 16902 weight 1.00000E+00 volume 2.69464E+05 ppm1 3.215 ppm2 5.596
ASSI {538} (( resid 50 and name HB2 )) (( resid 81 and name HA )) 2.934 1.234 3.584 peak 19540 weight 1.00000E+00 volume 9.39107E+05 ppm1 3.221 ppm2 3.375 !1
ASSI {539} (( resid 50 and name HB1 )) (( resid 53 and name HA )) 3.546 1.746 1.746 peak 19544 weight 1.00000E+00 volume 1.95247E+05 ppm1 3.313 ppm2 3.953
ASSI {540} (( resid 50 and name HB1 )) (( resid 50 and name HA )) 3.378 1.578 1.578 peak 19546 weight 1.00000E+00 volume 3.06194E+05 ppm1 3.313 ppm2 5.581
ASSI {541} (( resid 50 and name HB1 )) (( resid 51 and name HN )) 3.765 1.965 1.965 peak 19552 weight 1.00000E+00 volume 1.19750E+05 ppm1 3.330 ppm2 9.617
ASSI {542} (( resid 50 and name HB2 )) (( resid 53 and name HA )) 3.442 1.642 1.642 peak 22928 weight 1.00000E+00 volume 2.49768E+05 ppm1 3.217 ppm2 3.962
ASSI {543} (( resid 50 and name HB2 )) (( resid 59 and name HA )) 3.087 1.387 4.407 peak 22934 weight 1.00000E+00 volume 6.23556E+05 ppm1 3.225 ppm2 5.133 !3
ASSI {544} ( resid 80 and name HD2#) (( resid 51 and name HA )) 3.636 1.836 1.836 peak 10952 weight 1.00000E+00 volume 4.79113E+05 ppm1 0.863 ppm2 4.751
ASSI {545} (( resid 79 and name HB1 )) (( resid 51 and name HA )) 2.963 1.163 1.163 peak 12916 weight 1.00000E+00 volume 8.76909E+05 ppm1 1.817 ppm2 4.749
ASSI {546} (( resid 51 and name HB2 )) (( resid 58 and name HA )) 3.416 1.716 2.156 peak 13691 weight 1.00000E+00 volume 2.59871E+05 ppm1 2.611 ppm2 4.227 !1
ASSI {547} (( resid 53 and name HD2 )) (( resid 51 and name HA )) 3.477 1.777 3.927 peak 16204 weight 1.00000E+00 volume 2.67151E+05 ppm1 4.747 ppm2 3.349 !1
ASSI {548} (( resid 51 and name HG1 )) (( resid 51 and name HA )) 3.216 1.416 1.416 peak 16206 weight 1.00000E+00 volume 4.77947E+05 ppm1 4.734 ppm2 2.696
ASSI {549} (( resid 80 and name HB1 )) (( resid 51 and name HA )) 3.364 1.664 2.713 peak 16210 weight 1.00000E+00 volume 2.90663E+05 ppm1 4.739 ppm2 1.559 !2
ASSI {550} (( resid 52 and name HG1 )) (( resid 51 and name HA )) 3.336 1.636 2.646 peak 16211 weight 1.00000E+00 volume 3.19106E+05 ppm1 4.742 ppm2 1.498 !1
ASSI {551} (( resid 79 and name HA )) (( resid 51 and name HG2 )) 3.309 1.609 2.039 peak 16237 weight 1.00000E+00 volume 3.38898E+05 ppm1 1.989 ppm2 4.698 !1
ASSI {552} (( resid 51 and name HG2 )) (( resid 51 and name HA )) 3.23 1.43 1.43 peak 16238 weight 1.00000E+00 volume 4.13890E+05 ppm1 1.991 ppm2 4.745
ASSI {553} (( resid 52 and name HN )) (( resid 51 and name HG1 )) 3.521 1.721 1.721 peak 16243 weight 1.00000E+00 volume 2.09830E+05 ppm1 2.706 ppm2 8.261
ASSI {554} (( resid 52 and name HA )) (( resid 51 and name HG2 )) 3.186 1.385 1.385 peak 18887 weight 1.00000E+00 volume 4.82043E+05 ppm1 4.630 ppm2 1.973
ASSI {555} (( resid 79 and name HA )) (( resid 51 and name HG1 )) 3.293 1.593 1.994 peak 20829 weight 1.00000E+00 volume 3.53611E+05 ppm1 4.702 ppm2 2.690 !1
ASSI {556} (( resid 51 and name HB1 )) (( resid 51 and name HA )) 3.338 1.538 1.538 peak 21909 weight 1.00000E+00 volume 2.92187E+05 ppm1 2.480 ppm2 4.756
ASSI {557} (( resid 51 and name HB1 )) (( resid 52 and name HA )) 3.388 1.588 1.588 peak 23624 weight 1.00000E+00 volume 2.82545E+05 ppm1 4.630 ppm2 2.472
ASSI {558} (( resid 51 and name HG1 )) (( resid 80 and name HA )) 3.567 1.767 1.767 peak 24112 weight 1.00000E+00 volume 1.81998E+05 ppm1 4.989 ppm2 2.715
ASSI {559} (( resid 52 and name HA )) (( resid 52 and name HB1 )) 2.906 1.106 1.106 peak 13965 weight 1.00000E+00 volume 1.01707E+06 ppm1 1.228 ppm2 4.627
ASSI {560} (( resid 52 and name HB1 )) (( resid 56 and name HA )) 3.377 1.677 3.387 peak 13968 weight 1.00000E+00 volume 2.84911E+05 ppm1 1.231 ppm2 4.920 !2
ASSI {561} (( resid 52 and name HN )) (( resid 52 and name HB1 )) 3.562 1.762 1.762 peak 13973 weight 1.00000E+00 volume 1.75865E+05 ppm1 1.218 ppm2 8.261
ASSI {562} (( resid 52 and name HG2 )) (( resid 56 and name HA )) 3.255 1.555 4.275 peak 14010 weight 1.00000E+00 volume 4.23339E+05 ppm1 4.910 ppm2 1.437 !2
ASSI {563} (( resid 52 and name HG1 )) (( resid 52 and name HA )) 2.896 1.095 1.095 peak 15274 weight 1.00000E+00 volume 1.07911E+06 ppm1 1.484 ppm2 4.616
ASSI {564} (( resid 52 and name HG2 )) (( resid 52 and name HA )) 3.021 1.22 1.22 peak 15275 weight 1.00000E+00 volume 7.55574E+05 ppm1 1.420 ppm2 4.617
ASSI {565} (( resid 52 and name HA )) ( resid 56 and name HB# ) 3.638 1.938 2.378 peak 16056 weight 1.00000E+00 volume 5.22562E+05 ppm1 1.256 ppm2 4.616 !1
ASSI {566} (( resid 52 and name HN )) ( resid 56 and name HB# ) 3.59 1.79 1.79 peak 16062 weight 1.00000E+00 volume 5.88734E+05 ppm1 1.254 ppm2 8.260
ASSI {567} (( resid 52 and name HD2 )) (( resid 52 and name HA )) 3.174 1.374 1.374 peak 17200 weight 1.00000E+00 volume 5.08933E+05 ppm1 3.092 ppm2 4.628
ASSI {568} (( resid 52 and name HD1 )) (( resid 52 and name HN )) 3.281 1.581 2.041 peak 18058 weight 1.00000E+00 volume 3.80603E+05 ppm1 2.981 ppm2 8.275 !1
ASSI {569} (( resid 53 and name HB1 )) (( resid 52 and name HA )) 3.039 1.339 2.309 peak 18551 weight 1.00000E+00 volume 7.17780E+05 ppm1 1.592 ppm2 4.624 !1
ASSI {570} ( resid 79 and name HG# ) (( resid 52 and name HA )) 3.045 1.245 1.245 peak 18890 weight 1.00000E+00 volume 6.63057E+05 ppm1 4.631 ppm2 1.625
ASSI {571} (( resid 81 and name HB1 )) (( resid 52 and name HA )) 3.042 1.241 1.241 peak 19160 weight 1.00000E+00 volume 7.48679E+05 ppm1 3.321 ppm2 4.634
ASSI {572} (( resid 81 and name HB2 )) (( resid 52 and name HA )) 3.082 1.382 1.812 peak 19163 weight 1.00000E+00 volume 6.57949E+05 ppm1 2.977 ppm2 4.644 !1
ASSI {573} (( resid 53 and name HD2 )) (( resid 52 and name HA )) 2.913 1.114 1.114 peak 19938 weight 1.00000E+00 volume 1.07104E+06 ppm1 3.351 ppm2 4.623
ASSI {574} (( resid 53 and name HD1 )) (( resid 52 and name HA )) 2.799 0.999 0.999 peak 19939 weight 1.00000E+00 volume 1.50021E+06 ppm1 3.596 ppm2 4.626
ASSI {575} (( resid 52 and name HD2 )) (( resid 58 and name HA )) 3.901 2.201 4.931 peak 23411 weight 1.00000E+00 volume 8.79653E+04 ppm1 4.233 ppm2 3.097 !2
ASSI {576} (( resid 53 and name HB1 )) (( resid 54 and name HA )) 3.478 1.778 2.138 peak 11822 weight 1.00000E+00 volume 2.39135E+05 ppm1 3.221 ppm2 1.579 !1
ASSI {577} (( resid 53 and name HB2 )) (( resid 54 and name HA )) 3.3 1.5 1.5 peak 11823 weight 1.00000E+00 volume 3.61667E+05 ppm1 3.222 ppm2 2.162
ASSI {578} (( resid 53 and name HG1 )) (( resid 54 and name HA )) 3.495 1.795 3.745 peak 11824 weight 1.00000E+00 volume 2.17149E+05 ppm1 3.223 ppm2 1.877 !2
ASSI {579} (( resid 54 and name HA )) (( resid 53 and name HA )) 3.207 1.406 1.406 peak 11827 weight 1.00000E+00 volume 4.67097E+05 ppm1 3.224 ppm2 3.954
ASSI {580} ( resid 79 and name HG# ) (( resid 53 and name HA )) 2.987 1.287 4.317 peak 14590 weight 1.00000E+00 volume 8.68034E+05 ppm1 3.956 ppm2 1.623 !2
ASSI {581} (( resid 55 and name HA )) (( resid 53 and name HA )) 3.732 1.932 1.932 peak 16717 weight 1.00000E+00 volume 1.42956E+05 ppm1 3.009 ppm2 3.964
ASSI {582} (( resid 53 and name HB2 )) (( resid 53 and name HA )) 2.938 1.138 1.138 peak 18547 weight 1.00000E+00 volume 9.54566E+05 ppm1 2.155 ppm2 3.939
ASSI {583} (( resid 53 and name HB1 )) (( resid 53 and name HA )) 2.995 1.195 1.195 peak 18548 weight 1.00000E+00 volume 8.26990E+05 ppm1 1.602 ppm2 3.945
ASSI {584} (( resid 81 and name HB2 )) (( resid 53 and name HA )) 3.312 1.512 1.512 peak 19157 weight 1.00000E+00 volume 3.68499E+05 ppm1 2.981 ppm2 3.968
ASSI {585} (( resid 81 and name HB1 )) (( resid 53 and name HA )) 3.275 1.475 1.475 peak 19158 weight 1.00000E+00 volume 4.00135E+05 ppm1 3.321 ppm2 3.953
ASSI {586} (( resid 53 and name HD1 )) (( resid 53 and name HA )) 3.303 1.503 1.503 peak 19934 weight 1.00000E+00 volume 3.54006E+05 ppm1 3.596 ppm2 3.950
ASSI {587} (( resid 53 and name HD2 )) (( resid 53 and name HA )) 3.693 1.893 1.893 peak 19935 weight 1.00000E+00 volume 1.43619E+05 ppm1 3.344 ppm2 3.950
ASSI {588} (( resid 54 and name HB2 )) (( resid 54 and name HA )) 2.706 0.906 0.906 peak 11820 weight 1.00000E+00 volume 2.00153E+06 ppm1 3.225 ppm2 2.728
ASSI {589} (( resid 54 and name HA )) (( resid 55 and name HN )) 3.235 1.435 1.435 peak 11831 weight 1.00000E+00 volume 4.30918E+05 ppm1 3.230 ppm2 7.426
ASSI {590} (( resid 54 and name HA )) (( resid 54 and name HN )) 3.127 1.327 1.327 peak 11833 weight 1.00000E+00 volume 5.40013E+05 ppm1 3.220 ppm2 9.931
ASSI {591} (( resid 54 and name HB1 )) (( resid 54 and name HN )) 3.89 2.09 2.09 peak 12934 weight 1.00000E+00 volume 9.07053E+04 ppm1 2.658 ppm2 9.923
ASSI {592} (( resid 55 and name HA )) ( resid 56 and name HB# ) 4.145 2.345 2.345 peak 16714 weight 1.00000E+00 volume 1.78596E+05 ppm1 3.018 ppm2 1.247
ASSI {593} (( resid 55 and name HA )) (( resid 56 and name HA )) 3.468 1.667 1.667 peak 16719 weight 1.00000E+00 volume 2.26470E+05 ppm1 3.012 ppm2 4.915
ASSI {594} (( resid 55 and name HA )) (( resid 56 and name HN )) 3.376 1.576 1.576 peak 16721 weight 1.00000E+00 volume 3.04280E+05 ppm1 3.017 ppm2 6.354
ASSI {595} (( resid 55 and name HA )) (( resid 55 and name HN )) 3.286 1.486 1.486 peak 16723 weight 1.00000E+00 volume 5.03635E+05 ppm1 3.016 ppm2 7.411
OR {595} (( resid 55 and name HA )) ( resid 55 and name HE# )
ASSI {596} (( resid 55 and name HA )) ( resid 55 and name HB# ) 2.708 0.9085 0.9085 peak 17370 weight 1.00000E+00 volume 1.98701E+06 ppm1 1.724 ppm2 3.013
ASSI {597} (( resid 56 and name HA )) ( resid 55 and name HB# ) 3.326 1.526 1.526 peak 17378 weight 1.00000E+00 volume 3.24110E+05 ppm1 1.729 ppm2 4.920
ASSI {598} (( resid 56 and name HN )) ( resid 55 and name HB# ) 3.321 1.521 1.521 peak 17380 weight 1.00000E+00 volume 3.45835E+05 ppm1 1.729 ppm2 6.358
ASSI {599} (( resid 81 and name HB1 )) (( resid 55 and name HN )) 4.031 2.231 2.231 peak 19173 weight 1.00000E+00 volume 7.78799E+04 ppm1 3.328 ppm2 7.425
ASSI {600} (( resid 83 and name HA )) ( resid 55 and name HB# ) 3.62 1.92 4.531 peak 19613 weight 1.00000E+00 volume 1.66768E+05 ppm1 6.444 ppm2 1.725 !3
ASSI {601} (( resid 83 and name HA )) ( resid 55 and name HD# ) 3.4 1.7 2.11 peak 19620 weight 1.00000E+00 volume 5.61197E+05 ppm1 6.443 ppm2 6.811 !1
ASSI {602} (( resid 56 and name HA )) ( resid 56 and name HB# ) 2.655 0.8545 0.8545 peak 16054 weight 1.00000E+00 volume 7.64068E+06 ppm1 1.258 ppm2 4.902
ASSI {603} (( resid 81 and name HB2 )) (( resid 56 and name HN )) 4.059 2.26 2.26 peak 19168 weight 1.00000E+00 volume 6.74064E+04 ppm1 2.973 ppm2 6.361
ASSI {604} ( resid 76 and name HD1#) (( resid 58 and name HA )) 3.892 2.192 3.362 peak 18274 weight 1.00000E+00 volume 2.88580E+05 ppm1 4.211 ppm2 0.736 !1
ASSI {605} ( resid 76 and name HD2#) (( resid 58 and name HA )) 4.43 2.73 3.17 peak 18275 weight 1.00000E+00 volume 1.08316E+05 ppm1 4.209 ppm2 0.600 !1
ASSI {606} ( resid 61 and name HD1#) (( resid 59 and name HA )) 3.114 1.414 2.753 peak 14752 weight 1.00000E+00 volume 1.81915E+06 ppm1 0.665 ppm2 5.115 !2
ASSI {607} (( resid 60 and name HB1 )) (( resid 59 and name HA )) 3.778 1.978 1.978 peak 16311 weight 1.00000E+00 volume 1.10197E+05 ppm1 2.341 ppm2 5.114
ASSI {608} (( resid 60 and name HB2 )) (( resid 60 and name HA )) 2.927 1.127 1.127 peak 12255 weight 1.00000E+00 volume 9.57856E+05 ppm1 4.651 ppm2 3.225
ASSI {609} ( resid 62 and name HD1#) (( resid 60 and name HA )) 3.893 2.193 3.403 peak 12261 weight 1.00000E+00 volume 2.76010E+05 ppm1 4.646 ppm2 0.284 !2
ASSI {610} ( resid 61 and name HD1#) (( resid 60 and name HA )) 3.891 2.091 2.091 peak 14750 weight 1.00000E+00 volume 2.89541E+05 ppm1 0.670 ppm2 4.646
ASSI {611} ( resid 61 and name HG2#) (( resid 60 and name HA )) 4.008 2.208 2.208 peak 15990 weight 1.00000E+00 volume 2.25658E+05 ppm1 0.681 ppm2 4.629
ASSI {612} (( resid 60 and name HB1 )) (( resid 60 and name HA )) 3.178 1.378 1.378 peak 16308 weight 1.00000E+00 volume 4.95430E+05 ppm1 2.349 ppm2 4.641
ASSI {613} (( resid 63 and name HD1 )) (( resid 60 and name HA )) 3.259 1.559 4.239 peak 18243 weight 1.00000E+00 volume 3.82831E+05 ppm1 3.659 ppm2 4.651 !2
ASSI {614} (( resid 61 and name HB )) (( resid 60 and name HA )) 3.351 1.55 1.55 peak 19512 weight 1.00000E+00 volume 3.15373E+05 ppm1 2.051 ppm2 4.629
ASSI {615} (( resid 61 and name HG12)) (( resid 61 and name HA )) 3.269 1.469 1.469 peak 11759 weight 1.00000E+00 volume 3.58234E+05 ppm1 1.511 ppm2 4.967
ASSI {616} (( resid 61 and name HG12)) (( resid 61 and name HN )) 3.312 1.513 1.513 peak 11760 weight 1.00000E+00 volume 3.33356E+05 ppm1 1.520 ppm2 8.180
ASSI {617} ( resid 61 and name HG2#) (( resid 61 and name HN )) 3.696 1.896 1.896 peak 15994 weight 1.00000E+00 volume 4.44564E+05 ppm1 0.681 ppm2 8.174
ASSI {618} (( resid 62 and name HN )) ( resid 61 and name HG2#) 3.341 1.541 1.541 peak 15998 weight 1.00000E+00 volume 1.01705E+06 ppm1 0.677 ppm2 9.636
ASSI {619} ( resid 61 and name HG2#) (( resid 62 and name HA )) 3.571 1.77 1.77 peak 18749 weight 1.00000E+00 volume 5.33393E+05 ppm1 5.046 ppm2 0.696
ASSI {620} ( resid 80 and name HD2#) (( resid 61 and name HA )) 3.792 2.092 3.291 peak 20658 weight 1.00000E+00 volume 3.66030E+05 ppm1 4.982 ppm2 0.866 !1
ASSI {621} ( resid 62 and name HD1#) (( resid 61 and name HA )) 3.881 2.082 2.082 peak 20660 weight 1.00000E+00 volume 2.88762E+05 ppm1 4.972 ppm2 0.281
ASSI {622} (( resid 61 and name HB )) (( resid 61 and name HA )) 3.24 1.441 1.441 peak 23813 weight 1.00000E+00 volume 4.20632E+05 ppm1 2.049 ppm2 4.979
ASSI {623} ( resid 62 and name HD1#) (( resid 72 and name HA )) 4.352 2.652 3.502 peak 10703 weight 1.00000E+00 volume 1.18271E+05 ppm1 4.371 ppm2 0.271 !1
ASSI {624} (( resid 62 and name HN )) (( resid 62 and name HB1 )) 3.571 1.77 1.77 peak 11047 weight 1.00000E+00 volume 1.75068E+05 ppm1 1.399 ppm2 9.638
ASSI {625} ( resid 62 and name HD2#) (( resid 67 and name HA )) 4.108 2.308 2.308 peak 13894 weight 1.00000E+00 volume 1.97642E+05 ppm1 5.168 ppm2 -0.226
ASSI {626} (( resid 62 and name HG )) (( resid 73 and name HA )) 3.284 1.484 1.484 peak 17785 weight 1.00000E+00 volume 3.87465E+05 ppm1 1.101 ppm2 5.303
ASSI {627} (( resid 62 and name HG )) (( resid 67 and name HN )) 3.526 1.826 6.446 peak 17791 weight 1.00000E+00 volume 2.12912E+05 ppm1 1.102 ppm2 9.268 !4
ASSI {628} (( resid 62 and name HN )) (( resid 62 and name HG )) 3.518 1.718 1.718 peak 17792 weight 1.00000E+00 volume 2.05935E+05 ppm1 1.103 ppm2 9.631
ASSI {629} (( resid 62 and name HA )) (( resid 63 and name HD1 )) 2.568 0.768 0.768 peak 18244 weight 1.00000E+00 volume 3.27264E+06 ppm1 3.660 ppm2 5.026
ASSI {630} (( resid 62 and name HA )) (( resid 63 and name HD2 )) 2.769 0.969 0.969 peak 18740 weight 1.00000E+00 volume 1.64875E+06 ppm1 5.045 ppm2 4.146
ASSI {631} (( resid 62 and name HA )) (( resid 73 and name HB2 )) 3.596 1.796 1.796 peak 18742 weight 1.00000E+00 volume 1.77732E+05 ppm1 5.052 ppm2 3.464
ASSI {632} ( resid 62 and name HD1#) (( resid 62 and name HA )) 3.621 1.821 1.821 peak 18750 weight 1.00000E+00 volume 5.23401E+05 ppm1 5.050 ppm2 0.279
ASSI {633} ( resid 62 and name HD2#) (( resid 62 and name HA )) 3.644 1.845 1.845 peak 18751 weight 1.00000E+00 volume 5.04533E+05 ppm1 5.045 ppm2 -0.237
ASSI {634} ( resid 62 and name HD2#) (( resid 73 and name HA )) 3.508 1.708 1.708 peak 19673 weight 1.00000E+00 volume 6.93388E+05 ppm1 -0.240 ppm2 5.317
ASSI {635} ( resid 62 and name HD1#) (( resid 72 and name HN )) 4.528 2.728 2.728 peak 19685 weight 1.00000E+00 volume 8.93130E+04 ppm1 0.277 ppm2 8.036
ASSI {636} ( resid 62 and name HD2#) (( resid 67 and name HN )) 3.815 2.015 2.015 peak 19689 weight 1.00000E+00 volume 3.49905E+05 ppm1 -0.241 ppm2 9.250
ASSI {637} ( resid 62 and name HD1#) (( resid 67 and name HN )) 4.288 2.488 2.488 peak 19690 weight 1.00000E+00 volume 1.36792E+05 ppm1 0.275 ppm2 9.262
ASSI {638} ( resid 62 and name HD1#) (( resid 73 and name HA )) 3.565 1.765 1.765 peak 20037 weight 1.00000E+00 volume 5.95566E+05 ppm1 5.317 ppm2 0.280
ASSI {639} (( resid 63 and name HB1 )) (( resid 64 and name HN )) 2.803 1.003 1.003 peak 11503 weight 1.00000E+00 volume 1.40501E+06 ppm1 2.452 ppm2 8.555
ASSI {640} (( resid 64 and name HN )) ( resid 63 and name HG# ) 3.409 1.609 1.609 peak 12309 weight 1.00000E+00 volume 2.51881E+05 ppm1 2.000 ppm2 8.550
ASSI {641} (( resid 67 and name HA )) (( resid 63 and name HD2 )) 3.716 2.016 4.506 peak 13879 weight 1.00000E+00 volume 1.35154E+05 ppm1 5.163 ppm2 4.135 !2
ASSI {642} (( resid 63 and name HD1 )) (( resid 73 and name HA )) 3.567 1.867 3.367 peak 20040 weight 1.00000E+00 volume 1.87623E+05 ppm1 5.319 ppm2 3.646 !2
ASSI {643} (( resid 63 and name HA )) (( resid 63 and name HB1 )) 2.721 0.921 0.921 peak 20303 weight 1.00000E+00 volume 1.95867E+06 ppm1 5.060 ppm2 2.447
ASSI {644} (( resid 64 and name HG2 )) (( resid 64 and name HA )) 2.777 0.977 0.977 peak 11321 weight 1.00000E+00 volume 1.54439E+06 ppm1 2.483 ppm2 3.998
ASSI {645} (( resid 64 and name HG1 )) (( resid 64 and name HA )) 2.838 1.038 1.038 peak 11323 weight 1.00000E+00 volume 1.31760E+06 ppm1 2.312 ppm2 3.995
ASSI {646} (( resid 64 and name HB2 )) (( resid 64 and name HA )) 2.771 0.971 0.971 peak 13459 weight 1.00000E+00 volume 1.64439E+06 ppm1 2.112 ppm2 4.016
ASSI {647} (( resid 64 and name HB1 )) (( resid 64 and name HA )) 2.804 1.005 1.005 peak 13460 weight 1.00000E+00 volume 1.48165E+06 ppm1 2.017 ppm2 4.025
ASSI {648} (( resid 64 and name HA )) ( resid 67 and name HE# ) 3.794 1.994 1.994 peak 20492 weight 1.00000E+00 volume 2.34759E+05 ppm1 4.012 ppm2 6.843
ASSI {649} (( resid 65 and name HA1 )) (( resid 66 and name HN )) 2.822 1.022 1.022 peak 19489 weight 1.00000E+00 volume 1.34430E+06 ppm1 4.260 ppm2 8.327
ASSI {650} (( resid 65 and name HA1 )) (( resid 65 and name HN )) 3.338 1.538 1.538 peak 19491 weight 1.00000E+00 volume 3.18042E+05 ppm1 4.256 ppm2 8.654
ASSI {651} ( resid 66 and name HB# ) (( resid 66 and name HA )) 2.923 1.123 1.123 peak 13059 weight 1.00000E+00 volume 9.76265E+05 ppm1 2.002 ppm2 4.831
ASSI {652} (( resid 67 and name HA )) ( resid 66 and name HB# ) 3.663 1.863 1.863 peak 13061 weight 1.00000E+00 volume 1.54837E+05 ppm1 1.986 ppm2 5.169
ASSI {653} ( resid 66 and name HB# ) (( resid 66 and name HN )) 3.18 1.38 1.38 peak 13067 weight 1.00000E+00 volume 4.72422E+05 ppm1 1.997 ppm2 8.335
ASSI {654} (( resid 67 and name HN )) ( resid 66 and name HB# ) 3.439 1.639 1.639 peak 13068 weight 1.00000E+00 volume 2.38957E+05 ppm1 1.994 ppm2 9.261
ASSI {655} (( resid 66 and name HA )) (( resid 66 and name HG1 )) 2.835 1.034 1.034 peak 14620 weight 1.00000E+00 volume 1.36422E+06 ppm1 1.895 ppm2 4.824
ASSI {656} (( resid 67 and name HA )) (( resid 66 and name HG1 )) 3.665 1.965 2.835 peak 14623 weight 1.00000E+00 volume 1.53393E+05 ppm1 1.907 ppm2 5.165 !1
ASSI {657} (( resid 67 and name HA )) (( resid 66 and name HG2 )) 3.762 2.062 2.862 peak 14624 weight 1.00000E+00 volume 1.31336E+05 ppm1 2.278 ppm2 5.158 !1
ASSI {658} (( resid 66 and name HA )) (( resid 67 and name HB2 )) 3.204 1.404 1.404 peak 16896 weight 1.00000E+00 volume 4.53177E+05 ppm1 3.213 ppm2 4.815
ASSI {659} (( resid 66 and name HA )) ( resid 72 and name HD# ) 3.514 1.814 4.944 peak 18722 weight 1.00000E+00 volume 2.03733E+05 ppm1 4.826 ppm2 3.425 !2
ASSI {660} (( resid 73 and name HB1 )) (( resid 66 and name HA )) 3.777 2.077 5.998 peak 21487 weight 1.00000E+00 volume 1.21170E+05 ppm1 2.567 ppm2 4.814 !3
ASSI {661} (( resid 66 and name HN )) (( resid 66 and name HG2 )) 3.094 1.294 1.294 peak 22193 weight 1.00000E+00 volume 6.31160E+05 ppm1 2.271 ppm2 8.329
ASSI {662} (( resid 66 and name HA )) (( resid 68 and name HD1 )) 3.678 1.877 1.877 peak 22944 weight 1.00000E+00 volume 1.50210E+05 ppm1 3.817 ppm2 4.814
ASSI {663} (( resid 72 and name HA )) (( resid 67 and name HB2 )) 2.969 1.269 4.449 peak 10686 weight 1.00000E+00 volume 9.17238E+05 ppm1 4.381 ppm2 3.234 !2
ASSI {664} (( resid 72 and name HA )) ( resid 67 and name HE# ) 3.502 1.802 2.222 peak 10711 weight 1.00000E+00 volume 4.40775E+05 ppm1 4.377 ppm2 6.852 !1
ASSI {665} (( resid 67 and name HA )) (( resid 69 and name HB2 )) 3.437 1.737 2.867 peak 11124 weight 1.00000E+00 volume 2.63773E+05 ppm1 2.181 ppm2 5.171 !1
ASSI {666} (( resid 67 and name HA )) (( resid 69 and name HB1 )) 3.482 1.782 4.033 peak 11125 weight 1.00000E+00 volume 2.33254E+05 ppm1 1.769 ppm2 5.173 !2
ASSI {667} (( resid 67 and name HA )) (( resid 68 and name HG1 )) 3.319 1.519 1.519 peak 11886 weight 1.00000E+00 volume 3.39045E+05 ppm1 1.934 ppm2 5.150
ASSI {668} (( resid 67 and name HA )) (( resid 68 and name HG2 )) 3.21 1.409 1.409 peak 11887 weight 1.00000E+00 volume 4.89990E+05 ppm1 2.184 ppm2 5.147
ASSI {669} (( resid 67 and name HA )) (( resid 68 and name HD2 )) 2.75 0.95 0.95 peak 13880 weight 1.00000E+00 volume 1.74499E+06 ppm1 5.158 ppm2 3.923
ASSI {670} (( resid 67 and name HA )) (( resid 67 and name HB2 )) 2.995 1.195 1.195 peak 13884 weight 1.00000E+00 volume 8.33110E+05 ppm1 5.158 ppm2 3.228
ASSI {671} (( resid 67 and name HA )) (( resid 68 and name HB2 )) 3.152 1.452 2.743 peak 13888 weight 1.00000E+00 volume 5.15482E+05 ppm1 5.159 ppm2 2.116 !2
ASSI {672} (( resid 67 and name HA )) ( resid 67 and name HE# ) 3.324 1.524 1.524 peak 13898 weight 1.00000E+00 volume 6.69069E+05 ppm1 5.157 ppm2 6.844
ASSI {673} (( resid 67 and name HA )) (( resid 72 and name HB2 )) 3.619 1.819 1.819 peak 14258 weight 1.00000E+00 volume 1.79457E+05 ppm1 2.444 ppm2 5.148
ASSI {674} (( resid 67 and name HA )) (( resid 72 and name HB1 )) 3.5 1.7 1.7 peak 14259 weight 1.00000E+00 volume 2.37669E+05 ppm1 2.571 ppm2 5.158
ASSI {675} (( resid 67 and name HA )) (( resid 68 and name HB1 )) 3.553 1.853 2.303 peak 15029 weight 1.00000E+00 volume 1.97264E+05 ppm1 2.094 ppm2 5.150 !1
ASSI {676} (( resid 67 and name HA )) ( resid 72 and name HG# ) 3.14 1.34 1.34 peak 16759 weight 1.00000E+00 volume 5.50059E+05 ppm1 1.886 ppm2 5.152
ASSI {677} (( resid 67 and name HA )) (( resid 67 and name HB1 )) 3.319 1.519 1.519 peak 16899 weight 1.00000E+00 volume 3.46955E+05 ppm1 3.811 ppm2 5.146
ASSI {678} (( resid 67 and name HA )) (( resid 68 and name HD1 )) 2.833 1.033 1.033 peak 16934 weight 1.00000E+00 volume 1.37080E+06 ppm1 3.823 ppm2 5.151
ASSI {679} (( resid 67 and name HA )) ( resid 72 and name HD# ) 3.051 1.251 1.251 peak 17034 weight 1.00000E+00 volume 7.09636E+05 ppm1 3.416 ppm2 5.166
ASSI {680} (( resid 70 and name HA )) ( resid 67 and name HD# ) 4.059 2.259 2.259 peak 17923 weight 1.00000E+00 volume 1.44228E+05 ppm1 1.180 ppm2 7.051
ASSI {681} (( resid 67 and name HA )) (( resid 69 and name HG1 )) 3.44 1.74 2.84 peak 17987 weight 1.00000E+00 volume 2.57803E+05 ppm1 2.060 ppm2 5.156 !1
ASSI {682} (( resid 67 and name HA )) (( resid 72 and name HA )) 3.592 1.892 2.322 peak 21073 weight 1.00000E+00 volume 1.79310E+05 ppm1 4.383 ppm2 5.141 !1
ASSI {683} (( resid 67 and name HB1 )) (( resid 73 and name HA )) 3.816 2.015 2.015 peak 22935 weight 1.00000E+00 volume 1.14299E+05 ppm1 3.820 ppm2 5.330
ASSI {684} (( resid 72 and name HA )) (( resid 68 and name HD2 )) 3.054 1.354 3.144 peak 10683 weight 1.00000E+00 volume 6.81448E+05 ppm1 4.380 ppm2 3.920 !2
ASSI {685} (( resid 68 and name HA )) (( resid 68 and name HG2 )) 3.124 1.324 1.324 peak 11881 weight 1.00000E+00 volume 5.65110E+05 ppm1 2.184 ppm2 3.680
ASSI {686} (( resid 68 and name HB1 )) (( resid 68 and name HA )) 2.87 1.071 1.071 peak 15015 weight 1.00000E+00 volume 1.15234E+06 ppm1 2.097 ppm2 3.688
ASSI {687} (( resid 68 and name HA )) (( resid 68 and name HD2 )) 3.14 1.34 1.34 peak 19433 weight 1.00000E+00 volume 5.56840E+05 ppm1 3.690 ppm2 3.929
ASSI {688} (( resid 68 and name HB2 )) (( resid 69 and name HA )) 2.835 1.135 1.954 peak 19974 weight 1.00000E+00 volume 1.27032E+06 ppm1 5.377 ppm2 2.130 !1
ASSI {689} (( resid 68 and name HB2 )) (( resid 68 and name HA )) 2.62 0.82 0.82 peak 23776 weight 1.00000E+00 volume 2.75120E+06 ppm1 3.690 ppm2 2.114
ASSI {690} (( resid 69 and name HB2 )) (( resid 69 and name HA )) 2.726 0.926 0.926 peak 11122 weight 1.00000E+00 volume 1.96282E+06 ppm1 2.181 ppm2 5.367
ASSI {691} (( resid 69 and name HB2 )) (( resid 69 and name HN )) 3.354 1.554 1.554 peak 11127 weight 1.00000E+00 volume 2.93638E+05 ppm1 2.186 ppm2 6.901
ASSI {692} (( resid 72 and name HN )) (( resid 69 and name HB1 )) 3.27 1.47 1.47 peak 11129 weight 1.00000E+00 volume 3.69743E+05 ppm1 1.770 ppm2 8.042
ASSI {693} (( resid 69 and name HB2 )) (( resid 70 and name HN )) 3.135 1.335 1.335 peak 11130 weight 1.00000E+00 volume 5.46396E+05 ppm1 2.181 ppm2 8.413
ASSI {694} (( resid 69 and name HB2 )) (( resid 71 and name HN )) 3.132 1.332 1.332 peak 11131 weight 1.00000E+00 volume 5.52360E+05 ppm1 2.184 ppm2 8.524
ASSI {695} (( resid 69 and name HB1 )) (( resid 70 and name HN )) 3.042 1.241 1.241 peak 11133 weight 1.00000E+00 volume 7.02895E+05 ppm1 1.772 ppm2 8.412
ASSI {696} (( resid 69 and name HN )) (( resid 70 and name HB2 )) 3.605 1.905 3.465 peak 11793 weight 1.00000E+00 volume 1.72903E+05 ppm1 2.204 ppm2 6.921 !2
ASSI {697} ( resid 72 and name HG# ) (( resid 69 and name HA )) 3.703 2.003 3.003 peak 16760 weight 1.00000E+00 volume 1.45650E+05 ppm1 1.883 ppm2 5.356 !2
ASSI {698} ( resid 72 and name HD# ) (( resid 69 and name HN )) 2.871 1.171 1.591 peak 17037 weight 1.00000E+00 volume 1.18384E+06 ppm1 3.427 ppm2 6.901 !1
ASSI {699} (( resid 69 and name HN )) (( resid 71 and name HG1 )) 3.327 1.627 4.076 peak 17692 weight 1.00000E+00 volume 3.26693E+05 ppm1 2.442 ppm2 6.913 !3
ASSI {700} (( resid 69 and name HG1 )) (( resid 69 and name HA )) 3.04 1.24 1.24 peak 17989 weight 1.00000E+00 volume 7.53274E+05 ppm1 2.070 ppm2 5.369
ASSI {701} (( resid 69 and name HG2 )) (( resid 69 and name HA )) 2.957 1.157 1.157 peak 19975 weight 1.00000E+00 volume 9.02159E+05 ppm1 5.380 ppm2 1.954
ASSI {702} (( resid 69 and name HN )) (( resid 69 and name HA )) 3.248 1.448 1.448 peak 19980 weight 1.00000E+00 volume 3.86668E+05 ppm1 5.374 ppm2 6.912
ASSI {703} (( resid 69 and name HB1 )) (( resid 69 and name HA )) 2.773 0.973 0.973 peak 21184 weight 1.00000E+00 volume 1.65368E+06 ppm1 1.766 ppm2 5.367
ASSI {704} (( resid 69 and name HB1 )) (( resid 69 and name HN )) 3.306 1.506 1.506 peak 21185 weight 1.00000E+00 volume 3.45865E+05 ppm1 1.770 ppm2 6.907
ASSI {705} (( resid 73 and name HZ2 )) (( resid 70 and name HB1 )) 3.424 1.624 1.624 peak 11795 weight 1.00000E+00 volume 2.58015E+05 ppm1 2.295 ppm2 7.283
OR {705} (( resid 73 and name HN )) (( resid 70 and name HB1 ))
ASSI {706} (( resid 77 and name HA )) ( resid 70 and name HD# ) 3.905 2.106 2.106 peak 13492 weight 1.00000E+00 volume 1.75405E+05 ppm1 3.602 ppm2 6.588
ASSI {707} (( resid 78 and name HA )) (( resid 70 and name HB2 )) 3.271 1.47 1.47 peak 15451 weight 1.00000E+00 volume 3.72407E+05 ppm1 4.617 ppm2 2.211
ASSI {708} ( resid 70 and name HD# ) (( resid 71 and name HA )) 3.49 1.69 1.69 peak 15755 weight 1.00000E+00 volume 4.58806E+05 ppm1 3.815 ppm2 6.587
ASSI {709} (( resid 71 and name HA )) ( resid 70 and name HE# ) 3.506 1.706 1.706 peak 15756 weight 1.00000E+00 volume 4.42271E+05 ppm1 3.817 ppm2 6.534
ASSI {710} (( resid 70 and name HA )) (( resid 70 and name HB1 )) 2.83 1.03 1.03 peak 17909 weight 1.00000E+00 volume 1.35183E+06 ppm1 1.183 ppm2 2.297
ASSI {711} (( resid 70 and name HA )) (( resid 72 and name HA )) 3.972 2.172 2.172 peak 17917 weight 1.00000E+00 volume 7.76126E+04 ppm1 1.191 ppm2 4.379
ASSI {712} (( resid 70 and name HA )) ( resid 70 and name HD# ) 3.283 1.483 1.483 peak 17921 weight 1.00000E+00 volume 7.64225E+05 ppm1 1.183 ppm2 6.592
ASSI {713} (( resid 70 and name HA )) (( resid 73 and name HN )) 3.089 1.289 1.289 peak 17924 weight 1.00000E+00 volume 6.37039E+05 ppm1 1.178 ppm2 7.258
ASSI {714} (( resid 72 and name HN )) (( resid 70 and name HA )) 3.66 1.86 1.86 peak 17926 weight 1.00000E+00 volume 1.57159E+05 ppm1 1.184 ppm2 8.035
ASSI {715} (( resid 76 and name HA )) ( resid 70 and name HE# ) 3.48 1.78 3.94 peak 20615 weight 1.00000E+00 volume 4.49730E+05 ppm1 4.321 ppm2 6.519 !3
ASSI {716} (( resid 71 and name HB2 )) (( resid 72 and name HA )) 2.724 1.024 1.594 peak 10700 weight 1.00000E+00 volume 1.81870E+06 ppm1 4.384 ppm2 1.740 !1
ASSI {717} (( resid 74 and name HA )) (( resid 71 and name HA )) 3.187 1.487 1.897 peak 15744 weight 1.00000E+00 volume 4.34619E+05 ppm1 3.818 ppm2 4.000 !1
ASSI {718} ( resid 72 and name HD# ) (( resid 71 and name HA )) 3.6 1.9 3.34 peak 15745 weight 1.00000E+00 volume 1.78109E+05 ppm1 3.822 ppm2 3.430 !2
ASSI {719} (( resid 74 and name HB2 )) (( resid 71 and name HA )) 3.595 1.895 3.305 peak 15747 weight 1.00000E+00 volume 1.88581E+05 ppm1 3.811 ppm2 2.816 !2
ASSI {720} (( resid 71 and name HB2 )) (( resid 71 and name HA )) 2.821 1.021 1.021 peak 15753 weight 1.00000E+00 volume 1.39081E+06 ppm1 3.813 ppm2 1.732
ASSI {721} ( resid 76 and name HD1#) (( resid 71 and name HA )) 4.277 2.577 3.877 peak 15754 weight 1.00000E+00 volume 1.39898E+05 ppm1 3.817 ppm2 0.738 !2
ASSI {722} (( resid 71 and name HA )) (( resid 74 and name HN )) 3.396 1.596 1.596 peak 15759 weight 1.00000E+00 volume 2.73046E+05 ppm1 3.819 ppm2 7.654
ASSI {723} (( resid 72 and name HN )) (( resid 71 and name HA )) 3.772 1.972 1.972 peak 15760 weight 1.00000E+00 volume 1.16796E+05 ppm1 3.813 ppm2 8.027
ASSI {724} (( resid 71 and name HA )) (( resid 71 and name HN )) 3.286 1.486 1.486 peak 15761 weight 1.00000E+00 volume 3.72321E+05 ppm1 3.812 ppm2 8.517
ASSI {725} (( resid 71 and name HG1 )) (( resid 74 and name HN )) 3.402 1.702 3.982 peak 17695 weight 1.00000E+00 volume 2.70032E+05 ppm1 2.456 ppm2 7.668 !3
ASSI {726} (( resid 72 and name HN )) (( resid 71 and name HG1 )) 3.542 1.742 1.742 peak 17696 weight 1.00000E+00 volume 1.88720E+05 ppm1 2.452 ppm2 8.024
ASSI {727} (( resid 72 and name HN )) (( resid 71 and name HG2 )) 3.425 1.625 1.625 peak 17697 weight 1.00000E+00 volume 2.59626E+05 ppm1 2.085 ppm2 8.054
ASSI {728} (( resid 71 and name HG1 )) (( resid 71 and name HN )) 3.174 1.374 1.374 peak 17698 weight 1.00000E+00 volume 4.50304E+05 ppm1 2.446 ppm2 8.521
ASSI {729} (( resid 71 and name HG2 )) (( resid 71 and name HN )) 3.188 1.388 1.388 peak 17699 weight 1.00000E+00 volume 4.48488E+05 ppm1 2.096 ppm2 8.510
ASSI {730} (( resid 71 and name HB1 )) (( resid 75 and name HN )) 3.54 1.74 1.74 peak 19072 weight 1.00000E+00 volume 1.90265E+05 ppm1 1.831 ppm2 7.550
ASSI {731} (( resid 71 and name HB1 )) (( resid 72 and name HN )) 3.486 1.686 1.686 peak 19073 weight 1.00000E+00 volume 2.22326E+05 ppm1 1.834 ppm2 8.031
ASSI {732} (( resid 71 and name HB2 )) (( resid 72 and name HN )) 3.393 1.593 1.593 peak 19074 weight 1.00000E+00 volume 2.79445E+05 ppm1 1.735 ppm2 8.033
ASSI {733} (( resid 71 and name HB1 )) (( resid 71 and name HN )) 3.024 1.224 1.224 peak 19075 weight 1.00000E+00 volume 7.32760E+05 ppm1 1.830 ppm2 8.525
ASSI {734} (( resid 71 and name HB2 )) (( resid 71 and name HN )) 3.045 1.245 1.245 peak 19076 weight 1.00000E+00 volume 6.58047E+05 ppm1 1.739 ppm2 8.519
ASSI {735} (( resid 71 and name HA )) (( resid 74 and name HG2 )) 3.495 1.795 3.965 peak 22595 weight 1.00000E+00 volume 2.42264E+05 ppm1 3.813 ppm2 2.627 !3
ASSI {736} (( resid 74 and name HA )) (( resid 71 and name HG1 )) 3.292 1.592 5.462 peak 23231 weight 1.00000E+00 volume 3.44537E+05 ppm1 2.457 ppm2 4.026 !3
ASSI {737} (( resid 72 and name HA )) ( resid 72 and name HG# ) 2.566 0.7655 0.7655 peak 10699 weight 1.00000E+00 volume 3.20525E+06 ppm1 4.384 ppm2 1.894
ASSI {738} (( resid 72 and name HA )) (( resid 74 and name HN )) 3.051 1.252 1.252 peak 10715 weight 1.00000E+00 volume 6.60499E+05 ppm1 4.382 ppm2 7.653
ASSI {739} (( resid 72 and name HN )) (( resid 73 and name HB2 )) 4.123 2.323 2.323 peak 12377 weight 1.00000E+00 volume 6.03139E+04 ppm1 3.460 ppm2 8.046
ASSI {740} (( resid 72 and name HB1 )) (( resid 74 and name HA )) 3.603 1.903 4.302 peak 14248 weight 1.00000E+00 volume 1.74911E+05 ppm1 2.568 ppm2 3.991 !3
ASSI {741} (( resid 72 and name HB2 )) (( resid 74 and name HA )) 3.707 2.007 3.907 peak 14249 weight 1.00000E+00 volume 1.27699E+05 ppm1 2.447 ppm2 3.997 !2
ASSI {742} (( resid 72 and name HA )) (( resid 72 and name HB1 )) 2.946 1.146 1.146 peak 14250 weight 1.00000E+00 volume 1.00085E+06 ppm1 2.568 ppm2 4.373
ASSI {743} (( resid 72 and name HA )) (( resid 72 and name HB2 )) 3.069 1.269 1.269 peak 14251 weight 1.00000E+00 volume 6.96148E+05 ppm1 2.442 ppm2 4.372
ASSI {744} (( resid 73 and name HN )) (( resid 72 and name HB1 )) 3.579 1.779 1.779 peak 14269 weight 1.00000E+00 volume 1.96462E+05 ppm1 2.572 ppm2 7.285
ASSI {745} (( resid 72 and name HN )) (( resid 72 and name HB1 )) 3.476 1.676 1.676 peak 14272 weight 1.00000E+00 volume 2.31963E+05 ppm1 2.571 ppm2 8.043
ASSI {746} (( resid 72 and name HN )) (( resid 72 and name HB2 )) 3.471 1.671 1.671 peak 14273 weight 1.00000E+00 volume 2.35748E+05 ppm1 2.441 ppm2 8.039
ASSI {747} (( resid 72 and name HN )) ( resid 72 and name HG# ) 3.194 1.394 1.394 peak 16765 weight 1.00000E+00 volume 4.59463E+05 ppm1 1.891 ppm2 8.044
ASSI {748} (( resid 72 and name HA )) ( resid 72 and name HD# ) 2.438 0.738 1.248 peak 17031 weight 1.00000E+00 volume 5.53946E+06 ppm1 3.419 ppm2 4.373 !1
ASSI {749} ( resid 72 and name HG# ) (( resid 73 and name HA )) 3.405 1.705 2.706 peak 20034 weight 1.00000E+00 volume 2.67407E+05 ppm1 5.313 ppm2 1.881 !1
ASSI {750} (( resid 72 and name HB2 )) (( resid 73 and name HA )) 3.894 2.094 2.094 peak 22065 weight 1.00000E+00 volume 9.71335E+04 ppm1 2.446 ppm2 5.326
ASSI {751} (( resid 72 and name HB1 )) (( resid 73 and name HA )) 2.643 0.943 3.264 peak 23984 weight 1.00000E+00 volume 2.44089E+06 ppm1 5.320 ppm2 2.587 !2
ASSI {752} (( resid 75 and name HA1 )) (( resid 73 and name HZ2 )) 3.514 1.714 1.714 peak 13404 weight 1.00000E+00 volume 2.08037E+05 ppm1 2.864 ppm2 7.281
OR {752} (( resid 75 and name HA1 )) (( resid 73 and name HN ))
ASSI {753} (( resid 73 and name HB2 )) (( resid 73 and name HA )) 2.689 0.889 0.889 peak 20025 weight 1.00000E+00 volume 2.13478E+06 ppm1 5.316 ppm2 3.455
ASSI {754} (( resid 74 and name HB1 )) (( resid 73 and name HA )) 3.183 1.483 2.922 peak 20032 weight 1.00000E+00 volume 4.68271E+05 ppm1 5.315 ppm2 2.380 !2
ASSI {755} (( resid 73 and name HN )) (( resid 73 and name HA )) 3.096 1.296 1.296 peak 20045 weight 1.00000E+00 volume 5.91698E+05 ppm1 5.317 ppm2 7.262
ASSI {756} (( resid 74 and name HB2 )) (( resid 74 and name HA )) 2.834 1.034 1.034 peak 12210 weight 1.00000E+00 volume 1.36046E+06 ppm1 4.014 ppm2 2.812
ASSI {757} (( resid 74 and name HA )) (( resid 74 and name HG2 )) 2.856 1.056 1.056 peak 12211 weight 1.00000E+00 volume 1.26258E+06 ppm1 4.019 ppm2 2.610
ASSI {758} (( resid 74 and name HB1 )) (( resid 74 and name HA )) 2.869 1.069 1.069 peak 12213 weight 1.00000E+00 volume 1.22058E+06 ppm1 4.015 ppm2 2.372
ASSI {759} (( resid 74 and name HA )) (( resid 74 and name HG1 )) 2.982 1.183 1.183 peak 14860 weight 1.00000E+00 volume 9.04983E+05 ppm1 2.873 ppm2 4.010
ASSI {760} (( resid 74 and name HG2 )) (( resid 75 and name HN )) 3.393 1.592 1.592 peak 14864 weight 1.00000E+00 volume 2.90757E+05 ppm1 2.618 ppm2 7.564
ASSI {761} (( resid 75 and name HA2 )) (( resid 76 and name HA )) 3.703 1.903 1.903 peak 13396 weight 1.00000E+00 volume 1.25057E+05 ppm1 3.673 ppm2 4.311
ASSI {762} (( resid 76 and name HG )) (( resid 77 and name HA )) 3.121 1.421 3.491 peak 13484 weight 1.00000E+00 volume 5.36349E+05 ppm1 3.595 ppm2 1.638 !2
ASSI {763} (( resid 77 and name HA )) (( resid 76 and name HB2 )) 2.981 1.281 2.371 peak 13485 weight 1.00000E+00 volume 7.53255E+05 ppm1 3.600 ppm2 1.458 !1
ASSI {764} (( resid 76 and name HA )) (( resid 77 and name HA )) 3.514 1.714 1.714 peak 20603 weight 1.00000E+00 volume 2.10098E+05 ppm1 4.312 ppm2 3.605
ASSI {765} (( resid 76 and name HA )) (( resid 77 and name HB1 )) 3.591 1.791 1.791 peak 20604 weight 1.00000E+00 volume 1.91245E+05 ppm1 4.319 ppm2 3.276
ASSI {766} (( resid 76 and name HG )) (( resid 76 and name HA )) 2.784 0.984 0.984 peak 20608 weight 1.00000E+00 volume 1.59440E+06 ppm1 4.316 ppm2 1.642
ASSI {767} (( resid 76 and name HA )) (( resid 76 and name HB2 )) 2.659 0.859 0.859 peak 20609 weight 1.00000E+00 volume 2.43267E+06 ppm1 4.314 ppm2 1.457
ASSI {768} (( resid 76 and name HA )) (( resid 76 and name HB1 )) 2.74 0.9395 0.9395 peak 20610 weight 1.00000E+00 volume 1.86935E+06 ppm1 4.315 ppm2 1.277
ASSI {769} (( resid 76 and name HA )) ( resid 76 and name HD1#) 2.853 1.153 1.583 peak 20611 weight 1.00000E+00 volume 3.90909E+06 ppm1 4.313 ppm2 0.746 !1
ASSI {770} (( resid 77 and name HB1 )) (( resid 77 and name HA )) 2.739 0.939 0.939 peak 13477 weight 1.00000E+00 volume 1.72273E+06 ppm1 3.600 ppm2 3.273
ASSI {771} (( resid 77 and name HA )) (( resid 78 and name HN )) 3.112 1.312 1.312 peak 13494 weight 1.00000E+00 volume 5.63477E+05 ppm1 3.596 ppm2 7.717
ASSI {772} (( resid 77 and name HB2 )) (( resid 77 and name HA )) 2.966 1.167 1.167 peak 15323 weight 1.00000E+00 volume 8.98734E+05 ppm1 2.859 ppm2 3.603
ASSI {773} (( resid 77 and name HB1 )) (( resid 78 and name HA )) 3.827 2.127 2.847 peak 15326 weight 1.00000E+00 volume 1.10777E+05 ppm1 3.282 ppm2 4.621 !1
ASSI {774} (( resid 77 and name HB2 )) (( resid 78 and name HA )) 3.91 2.21 2.87 peak 15327 weight 1.00000E+00 volume 8.76589E+04 ppm1 2.877 ppm2 4.619 !1
ASSI {775} (( resid 77 and name HB1 )) (( resid 78 and name HN )) 3.072 1.272 1.272 peak 15330 weight 1.00000E+00 volume 6.38834E+05 ppm1 3.271 ppm2 7.712
ASSI {776} (( resid 78 and name HB1 )) (( resid 77 and name HA )) 3.987 2.187 2.187 peak 20263 weight 1.00000E+00 volume 8.23295E+04 ppm1 2.581 ppm2 3.618
ASSI {777} (( resid 77 and name HA )) (( resid 78 and name HA )) 2.958 1.258 1.959 peak 21856 weight 1.00000E+00 volume 9.01937E+05 ppm1 3.600 ppm2 4.638 !1
ASSI {778} (( resid 78 and name HB2 )) (( resid 78 and name HA )) 2.76 0.9605 0.9605 peak 15445 weight 1.00000E+00 volume 1.68823E+06 ppm1 4.620 ppm2 3.124
ASSI {779} (( resid 80 and name HB1 )) (( resid 78 and name HA )) 3.195 1.495 3.625 peak 15453 weight 1.00000E+00 volume 4.42786E+05 ppm1 4.622 ppm2 1.577 !2
ASSI {780} (( resid 78 and name HB1 )) (( resid 78 and name HA )) 2.872 1.072 1.072 peak 20265 weight 1.00000E+00 volume 1.20366E+06 ppm1 2.580 ppm2 4.626
ASSI {781} (( resid 78 and name HB2 )) (( resid 78 and name HN )) 3.524 1.724 1.724 peak 20278 weight 1.00000E+00 volume 2.08586E+05 ppm1 3.137 ppm2 7.720
ASSI {782} (( resid 78 and name HB1 )) (( resid 79 and name HA )) 3.318 1.618 2.488 peak 20830 weight 1.00000E+00 volume 3.25638E+05 ppm1 4.697 ppm2 2.580 !1
ASSI {783} (( resid 79 and name HB2 )) (( resid 79 and name HA )) 2.955 1.155 1.155 peak 12914 weight 1.00000E+00 volume 9.19500E+05 ppm1 1.895 ppm2 4.693
ASSI {784} (( resid 79 and name HB2 )) (( resid 80 and name HA )) 3.732 1.932 1.932 peak 12917 weight 1.00000E+00 volume 1.24987E+05 ppm1 1.893 ppm2 4.988
ASSI {785} (( resid 80 and name HB1 )) (( resid 80 and name HA )) 3.439 1.639 1.639 peak 12705 weight 1.00000E+00 volume 2.60906E+05 ppm1 1.567 ppm2 4.982
ASSI {786} (( resid 80 and name HB1 )) (( resid 80 and name HN )) 3.599 1.8 1.8 peak 12714 weight 1.00000E+00 volume 1.73496E+05 ppm1 1.565 ppm2 7.133
ASSI {787} (( resid 81 and name HA )) (( resid 80 and name HA )) 3.724 1.924 1.924 peak 16695 weight 1.00000E+00 volume 1.26622E+05 ppm1 3.368 ppm2 4.972
ASSI {788} (( resid 81 and name HB1 )) (( resid 80 and name HA )) 3.564 1.764 1.764 peak 19165 weight 1.00000E+00 volume 1.95157E+05 ppm1 3.322 ppm2 4.978
ASSI {789} (( resid 81 and name HB2 )) (( resid 80 and name HA )) 3.613 1.813 1.813 peak 19166 weight 1.00000E+00 volume 1.75408E+05 ppm1 2.978 ppm2 4.980
ASSI {790} (( resid 81 and name HB1 )) (( resid 80 and name HN )) 4.026 2.226 2.226 peak 19170 weight 1.00000E+00 volume 6.96241E+04 ppm1 3.326 ppm2 7.146
ASSI {791} (( resid 80 and name HB1 )) (( resid 83 and name HA )) 3.577 1.877 4.547 peak 19614 weight 1.00000E+00 volume 1.89203E+05 ppm1 6.444 ppm2 1.568 !2
ASSI {792} (( resid 80 and name HB2 )) (( resid 80 and name HA )) 3.104 1.304 1.304 peak 20356 weight 1.00000E+00 volume 5.75106E+05 ppm1 4.972 ppm2 1.351
ASSI {793} ( resid 80 and name HD1#) (( resid 80 and name HA )) 3.288 1.488 1.488 peak 20357 weight 1.00000E+00 volume 1.12367E+06 ppm1 4.981 ppm2 1.167
ASSI {794} (( resid 80 and name HG )) (( resid 80 and name HA )) 3.526 1.726 1.726 peak 23746 weight 1.00000E+00 volume 2.07877E+05 ppm1 1.798 ppm2 4.997
ASSI {795} (( resid 81 and name HB2 )) (( resid 81 and name HA )) 3.006 1.207 1.207 peak 16692 weight 1.00000E+00 volume 8.15296E+05 ppm1 3.371 ppm2 2.979
ASSI {796} (( resid 83 and name HA )) (( resid 81 and name HB2 )) 3.646 1.946 4.366 peak 19610 weight 1.00000E+00 volume 1.66107E+05 ppm1 6.437 ppm2 2.967 !1
ASSI {797} (( resid 83 and name HA )) (( resid 83 and name HB2 )) 3.073 1.273 1.273 peak 19606 weight 1.00000E+00 volume 6.53721E+05 ppm1 6.447 ppm2 3.736
ASSI {798} (( resid 83 and name HA )) (( resid 83 and name HB1 )) 3.104 1.304 1.304 peak 19607 weight 1.00000E+00 volume 6.03007E+05 ppm1 6.451 ppm2 3.600
ASSI {799} (( resid 83 and name HA )) (( resid 83 and name HN )) 3.926 2.126 2.126 peak 19625 weight 1.00000E+00 volume 8.33403E+04 ppm1 6.440 ppm2 9.728
ASSI {800} (( resid 84 and name HA )) ( resid 84 and name HG# ) 3.104 1.304 1.304 peak 13999 weight 1.00000E+00 volume 5.71830E+05 ppm1 4.961 ppm2 1.331
ASSI {801} (( resid 84 and name HN )) ( resid 84 and name HG# ) 3.675 1.875 1.875 peak 21669 weight 1.00000E+00 volume 1.38978E+05 ppm1 1.323 ppm2 10.093
ASSI {802} ( resid 86 and name HG2#) (( resid 85 and name HA )) 3.567 1.767 1.767 peak 12598 weight 1.00000E+00 volume 5.83821E+05 ppm1 3.211 ppm2 0.635
ASSI {803} (( resid 85 and name HA )) (( resid 87 and name HA )) 3.448 1.748 3.398 peak 12603 weight 1.00000E+00 volume 2.49185E+05 ppm1 3.217 ppm2 4.657 !2
ASSI {804} (( resid 85 and name HA )) ( resid 85 and name HB# ) 2.872 1.071 1.071 peak 16732 weight 1.00000E+00 volume 3.75184E+06 ppm1 0.141 ppm2 3.210
ASSI {805} (( resid 85 and name HA )) (( resid 86 and name HB )) 3.234 1.434 1.434 peak 18395 weight 1.00000E+00 volume 4.06547E+05 ppm1 1.558 ppm2 3.194
ASSI {806} ( resid 85 and name HB# ) (( resid 86 and name HA )) 3.518 1.718 1.718 peak 19412 weight 1.00000E+00 volume 6.83966E+05 ppm1 3.677 ppm2 0.144
ASSI {807} (( resid 86 and name HB )) (( resid 86 and name HA )) 2.955 1.155 1.155 peak 19407 weight 1.00000E+00 volume 9.55494E+05 ppm1 3.676 ppm2 1.556
ASSI {808} (( resid 87 and name HA )) (( resid 86 and name HA )) 3.385 1.585 1.585 peak 19413 weight 1.00000E+00 volume 3.10922E+05 ppm1 3.667 ppm2 4.653
ASSI {809} (( resid 86 and name HA )) (( resid 87 and name HN )) 2.709 0.9095 0.9095 peak 19417 weight 1.00000E+00 volume 1.97786E+06 ppm1 3.672 ppm2 8.661
ASSI {810} ( resid 86 and name HG2#) (( resid 87 and name HN )) 3.492 1.692 1.692 peak 19796 weight 1.00000E+00 volume 6.64307E+05 ppm1 0.641 ppm2 8.658
ASSI {811} (( resid 88 and name HB1 )) (( resid 87 and name HA )) 3.399 1.699 2.169 peak 10676 weight 1.00000E+00 volume 2.82577E+05 ppm1 1.603 ppm2 4.674 !1
ASSI {812} ( resid 87 and name HB# ) (( resid 89 and name HA )) 3.59 1.79 1.79 peak 20091 weight 1.00000E+00 volume 1.77910E+05 ppm1 4.524 ppm2 3.095
ASSI {813} (( resid 88 and name HB2 )) (( resid 90 and name HA )) 3.468 1.768 2.858 peak 10671 weight 1.00000E+00 volume 2.31467E+05 ppm1 1.480 ppm2 4.371 !1
ASSI {814} (( resid 88 and name HB2 )) (( resid 89 and name HA )) 2.998 1.298 2.568 peak 10672 weight 1.00000E+00 volume 8.21252E+05 ppm1 1.469 ppm2 4.521 !2
ASSI {815} (( resid 88 and name HB1 )) (( resid 88 and name HA )) 3.006 1.206 1.206 peak 10674 weight 1.00000E+00 volume 7.96450E+05 ppm1 1.604 ppm2 4.546
ASSI {816} (( resid 88 and name HA )) (( resid 89 and name HB2 )) 3.631 1.931 2.241 peak 19590 weight 1.00000E+00 volume 1.64306E+05 ppm1 4.537 ppm2 2.247 !1
ASSI {817} (( resid 88 and name HB2 )) (( resid 88 and name HA )) 2.908 1.108 1.108 peak 19594 weight 1.00000E+00 volume 1.03054E+06 ppm1 4.542 ppm2 1.473
ASSI {818} (( resid 88 and name HA )) (( resid 89 and name HD2 )) 2.538 0.738 0.738 peak 19891 weight 1.00000E+00 volume 3.65584E+06 ppm1 3.673 ppm2 4.540
ASSI {819} (( resid 88 and name HB1 )) (( resid 89 and name HA )) 3.196 1.496 2.586 peak 20097 weight 1.00000E+00 volume 4.86347E+05 ppm1 4.524 ppm2 1.619 !1
ASSI {820} (( resid 89 and name HG1 )) (( resid 90 and name HA )) 3.162 1.462 3.381 peak 17424 weight 1.00000E+00 volume 5.12319E+05 ppm1 1.903 ppm2 4.357 !2
ASSI {821} (( resid 89 and name HG2 )) (( resid 90 and name HA )) 3.412 1.611 1.611 peak 17425 weight 1.00000E+00 volume 2.68016E+05 ppm1 1.808 ppm2 4.352
ASSI {822} (( resid 89 and name HD2 )) (( resid 89 and name HA )) 3.003 1.204 1.204 peak 20088 weight 1.00000E+00 volume 8.06416E+05 ppm1 4.523 ppm2 3.672
ASSI {823} (( resid 89 and name HD1 )) (( resid 89 and name HA )) 3.034 1.234 1.234 peak 20089 weight 1.00000E+00 volume 7.36267E+05 ppm1 4.527 ppm2 3.610
ASSI {824} (( resid 89 and name HB2 )) (( resid 89 and name HA )) 2.413 0.613 0.613 peak 20094 weight 1.00000E+00 volume 6.13879E+06 ppm1 4.522 ppm2 2.259
ASSI {825} (( resid 89 and name HB1 )) (( resid 89 and name HA )) 2.522 0.7225 0.7225 peak 20095 weight 1.00000E+00 volume 3.99192E+06 ppm1 4.521 ppm2 2.012
ASSI {826} (( resid 89 and name HB2 )) (( resid 90 and name HA )) 3.155 1.356 1.356 peak 22292 weight 1.00000E+00 volume 5.57083E+05 ppm1 2.266 ppm2 4.352
ASSI {827} ( resid 90 and name HB# ) (( resid 90 and name HA )) 2.317 0.517 0.517 peak 20248 weight 1.00000E+00 volume 9.23714E+06 ppm1 3.882 ppm2 4.368
ASSI {828} ( resid 90 and name HB# ) (( resid 91 and name HN )) 2.519 0.819 1.819 peak 20251 weight 1.00000E+00 volume 4.08886E+06 ppm1 3.881 ppm2 8.633 !1
ASSI {829} (( resid 92 and name HA1 )) (( resid 91 and name HN )) 3.054 1.354 2.854 peak 16040 weight 1.00000E+00 volume 6.04309E+05 ppm1 3.886 ppm2 8.636 !2
ASSI {830} (( resid 91 and name HA2 )) (( resid 91 and name HN )) 2.857 1.057 1.057 peak 19962 weight 1.00000E+00 volume 1.23830E+06 ppm1 4.159 ppm2 8.635
ASSI {831} (( resid 93 and name HA )) (( resid 92 and name HA2 )) 3.292 1.492 1.492 peak 14868 weight 1.00000E+00 volume 3.52857E+05 ppm1 4.482 ppm2 3.939
ASSI {832} (( resid 93 and name HA )) (( resid 92 and name HN )) 3.658 1.858 1.858 peak 14889 weight 1.00000E+00 volume 1.55998E+05 ppm1 4.483 ppm2 8.081
ASSI {833} (( resid 92 and name HA2 )) (( resid 93 and name HN )) 3.12 1.32 1.32 peak 16036 weight 1.00000E+00 volume 5.55212E+05 ppm1 3.946 ppm2 7.834
ASSI {834} (( resid 92 and name HA1 )) (( resid 93 and name HN )) 3.236 1.436 1.436 peak 16037 weight 1.00000E+00 volume 3.96629E+05 ppm1 3.879 ppm2 7.828
ASSI {835} (( resid 93 and name HA )) (( resid 94 and name HA )) 2.132 0.432 2.842 peak 14867 weight 1.00000E+00 volume 2.08550E+07 ppm1 4.481 ppm2 4.477 !2
ASSI {836} (( resid 94 and name HB1 )) (( resid 93 and name HA )) 3.174 1.474 3.464 peak 14874 weight 1.00000E+00 volume 5.06742E+05 ppm1 4.481 ppm2 2.762 !2
ASSI {837} (( resid 93 and name HA )) (( resid 93 and name HG1 )) 2.658 0.958 1.328 peak 14877 weight 1.00000E+00 volume 2.40136E+06 ppm1 4.482 ppm2 2.280 !1
ASSI {838} (( resid 93 and name HA )) (( resid 93 and name HB1 )) 2.579 0.779 0.779 peak 14879 weight 1.00000E+00 volume 3.22680E+06 ppm1 4.480 ppm2 1.958
ASSI {839} (( resid 93 and name HA )) (( resid 93 and name HB2 )) 2.647 0.847 0.847 peak 14880 weight 1.00000E+00 volume 2.53860E+06 ppm1 4.479 ppm2 1.771
ASSI {840} ( resid 94 and name HD# ) (( resid 93 and name HA )) 3.278 1.578 3.288 peak 14886 weight 1.00000E+00 volume 8.03406E+05 ppm1 4.479 ppm2 6.633 !2
ASSI {841} ( resid 94 and name HE# ) (( resid 93 and name HA )) 3.488 1.788 4.338 peak 14887 weight 1.00000E+00 volume 4.83950E+05 ppm1 4.479 ppm2 6.829 !2
ASSI {842} (( resid 93 and name HA )) (( resid 93 and name HN )) 3.092 1.292 1.292 peak 14888 weight 1.00000E+00 volume 6.10105E+05 ppm1 4.478 ppm2 7.826
ASSI {843} (( resid 93 and name HA )) (( resid 94 and name HN )) 2.648 0.848 0.848 peak 14890 weight 1.00000E+00 volume 2.44678E+06 ppm1 4.477 ppm2 8.351
ASSI {844} (( resid 93 and name HG2 )) (( resid 93 and name HN )) 2.941 1.14 1.14 peak 17298 weight 1.00000E+00 volume 9.59573E+05 ppm1 2.232 ppm2 7.834
ASSI {845} (( resid 93 and name HG1 )) (( resid 94 and name HN )) 3.077 1.277 1.277 peak 17299 weight 1.00000E+00 volume 6.27106E+05 ppm1 2.282 ppm2 8.356
ASSI {846} (( resid 93 and name HG2 )) (( resid 94 and name HN )) 3.359 1.659 2.189 peak 17300 weight 1.00000E+00 volume 2.95584E+05 ppm1 2.238 ppm2 8.361 !1
ASSI {847} (( resid 95 and name HA )) (( resid 93 and name HE22)) 3.394 1.694 4.244 peak 17845 weight 1.00000E+00 volume 2.83683E+05 ppm1 5.012 ppm2 6.877 !2
ASSI {848} (( resid 96 and name HN )) (( resid 94 and name HB1 )) 3.497 1.797 3.387 peak 17652 weight 1.00000E+00 volume 2.15061E+05 ppm1 2.768 ppm2 9.039 !1
ASSI {849} (( resid 95 and name HA )) ( resid 94 and name HB# ) 3.304 1.504 1.504 peak 17833 weight 1.00000E+00 volume 3.40053E+05 ppm1 5.009 ppm2 2.743
ASSI {850} (( resid 94 and name HB2 )) (( resid 94 and name HA )) 3.006 1.207 1.207 peak 20285 weight 1.00000E+00 volume 7.80438E+05 ppm1 4.495 ppm2 2.731
ASSI {851} (( resid 95 and name HB1 )) (( resid 94 and name HA )) 2.965 1.265 1.765 peak 20290 weight 1.00000E+00 volume 9.20676E+05 ppm1 4.499 ppm2 1.574 !1
ASSI {852} (( resid 95 and name HA )) (( resid 94 and name HA )) 3.199 1.398 1.398 peak 20292 weight 1.00000E+00 volume 4.39427E+05 ppm1 4.498 ppm2 5.005
ASSI {853} (( resid 95 and name HN )) (( resid 94 and name HA )) 2.978 1.178 1.178 peak 20298 weight 1.00000E+00 volume 9.00352E+05 ppm1 4.500 ppm2 9.121
ASSI {854} (( resid 95 and name HB2 )) (( resid 94 and name HA )) 2.932 1.232 2.092 peak 24084 weight 1.00000E+00 volume 8.99103E+05 ppm1 4.503 ppm2 2.081 !1
ASSI {855} (( resid 94 and name HA )) (( resid 94 and name HN )) 3.048 1.248 1.248 peak 24088 weight 1.00000E+00 volume 6.75399E+05 ppm1 4.503 ppm2 8.361
ASSI {856} (( resid 95 and name HA )) (( resid 95 and name HD2 )) 3.327 1.526 1.526 peak 12543 weight 1.00000E+00 volume 3.29535E+05 ppm1 1.533 ppm2 4.994
ASSI {857} (( resid 95 and name HA )) (( resid 95 and name HB2 )) 3.13 1.33 1.33 peak 15366 weight 1.00000E+00 volume 5.62662E+05 ppm1 2.078 ppm2 4.999
ASSI {858} (( resid 95 and name HA )) (( resid 95 and name HB1 )) 3.067 1.267 1.267 peak 15368 weight 1.00000E+00 volume 6.54279E+05 ppm1 1.556 ppm2 5.001
ASSI {859} (( resid 95 and name HB2 )) (( resid 96 and name HN )) 3.368 1.568 1.568 peak 15381 weight 1.00000E+00 volume 3.10648E+05 ppm1 2.076 ppm2 9.037
ASSI {860} (( resid 95 and name HN )) (( resid 95 and name HB2 )) 3.382 1.582 1.582 peak 15382 weight 1.00000E+00 volume 3.07383E+05 ppm1 2.081 ppm2 9.113
ASSI {861} (( resid 95 and name HN )) (( resid 95 and name HB1 )) 3.5 1.7 1.7 peak 15385 weight 1.00000E+00 volume 2.28016E+05 ppm1 1.557 ppm2 9.130
ASSI {862} (( resid 95 and name HA )) (( resid 95 and name HE1 )) 3.2 1.4 1.4 peak 17059 weight 1.00000E+00 volume 4.81942E+05 ppm1 2.755 ppm2 4.992
ASSI {863} (( resid 95 and name HE1 )) (( resid 97 and name HA )) 3.468 1.768 3.988 peak 17065 weight 1.00000E+00 volume 2.51257E+05 ppm1 2.765 ppm2 5.167 !2
ASSI {864} (( resid 95 and name HA )) ( resid 95 and name HG# ) 2.941 1.14 1.14 peak 17839 weight 1.00000E+00 volume 9.64698E+05 ppm1 5.007 ppm2 1.264
ASSI {865} (( resid 95 and name HA )) ( resid 96 and name HG2#) 3.437 1.637 1.637 peak 18118 weight 1.00000E+00 volume 7.97274E+05 ppm1 -0.440 ppm2 4.992
ASSI {866} (( resid 95 and name HA )) (( resid 95 and name HD1 )) 3.702 1.901 1.901 peak 21545 weight 1.00000E+00 volume 1.47851E+05 ppm1 1.691 ppm2 5.005
ASSI {867} (( resid 95 and name HD2 )) (( resid 96 and name HN )) 3.566 1.766 1.766 peak 21547 weight 1.00000E+00 volume 1.80858E+05 ppm1 1.533 ppm2 9.016
ASSI {868} (( resid 97 and name HA )) ( resid 96 and name HG2#) 4.277 2.477 2.477 peak 11982 weight 1.00000E+00 volume 1.43658E+05 ppm1 5.146 ppm2 -0.422
ASSI {869} ( resid 96 and name HG2#) (( resid 96 and name HA )) 3.492 1.692 1.692 peak 13568 weight 1.00000E+00 volume 6.79360E+05 ppm1 4.493 ppm2 -0.427
ASSI {870} (( resid 97 and name HA )) (( resid 97 and name HG1 )) 3.045 1.244 1.244 peak 11973 weight 1.00000E+00 volume 7.21597E+05 ppm1 5.147 ppm2 2.197
ASSI {871} (( resid 97 and name HA )) (( resid 97 and name HE21)) 3.824 2.024 2.024 peak 11986 weight 1.00000E+00 volume 1.08866E+05 ppm1 5.150 ppm2 7.902
ASSI {872} (( resid 97 and name HB2 )) (( resid 97 and name HA )) 3.298 1.498 1.498 peak 15249 weight 1.00000E+00 volume 3.69038E+05 ppm1 2.010 ppm2 5.152
ASSI {873} (( resid 99 and name HA )) (( resid 97 and name HA )) 3.225 1.525 3.695 peak 20221 weight 1.00000E+00 volume 4.39462E+05 ppm1 5.484 ppm2 5.151 !1
ASSI {874} (( resid 99 and name HA )) (( resid 97 and name HE21)) 3.419 1.719 4.379 peak 20236 weight 1.00000E+00 volume 2.60473E+05 ppm1 5.500 ppm2 7.884 !1
ASSI {875} (( resid 97 and name HA )) (( resid 98 and name HB )) 3.849 2.05 2.05 peak 20983 weight 1.00000E+00 volume 9.83607E+04 ppm1 1.695 ppm2 5.147
ASSI {876} (( resid 97 and name HB1 )) (( resid 97 and name HA )) 3.2 1.401 1.401 peak 22447 weight 1.00000E+00 volume 4.53734E+05 ppm1 1.488 ppm2 5.152
ASSI {877} ( resid 98 and name HG2#) (( resid 98 and name HA )) 3.97 2.169 2.169 peak 19366 weight 1.00000E+00 volume 2.93325E+05 ppm1 4.750 ppm2 0.424
ASSI {878} (( resid 99 and name HN )) (( resid 98 and name HA )) 3.506 1.707 1.707 peak 19367 weight 1.00000E+00 volume 2.13054E+05 ppm1 4.744 ppm2 8.097
ASSI {879} (( resid 98 and name HB )) (( resid 99 and name HN )) 3.37 1.57 1.57 peak 20990 weight 1.00000E+00 volume 2.90770E+05 ppm1 1.692 ppm2 8.074
ASSI {880} (( resid 99 and name HA )) (( resid 98 and name HA )) 3.439 1.639 1.639 peak 24065 weight 1.00000E+00 volume 2.44546E+05 ppm1 5.491 ppm2 4.760
ASSI {881} (( resid 100 and name HA )) (( resid 106 and name HA2 )) 2.899 1.199 3.799 peak 11618 weight 1.00000E+00 volume 1.00898E+06 ppm1 4.358 ppm2 4.111 !2
ASSI {882} (( resid 100 and name HA )) (( resid 100 and name HG1 )) 2.728 0.928 0.928 peak 11621 weight 1.00000E+00 volume 1.94126E+06 ppm1 4.358 ppm2 2.688
ASSI {883} (( resid 100 and name HA )) (( resid 100 and name HB1 )) 2.704 0.904 0.904 peak 11623 weight 1.00000E+00 volume 1.99633E+06 ppm1 4.358 ppm2 2.309
ASSI {884} (( resid 100 and name HA )) (( resid 127 and name HG11)) 3.66 1.96 3.8 peak 11630 weight 1.00000E+00 volume 1.49289E+05 ppm1 4.365 ppm2 0.843 !2
ASSI {885} (( resid 100 and name HA )) ( resid 127 and name HD1#) 4.487 2.687 2.687 peak 11631 weight 1.00000E+00 volume 9.83446E+04 ppm1 4.356 ppm2 0.349
ASSI {886} (( resid 100 and name HA )) (( resid 99 and name HA )) 3.413 1.613 1.613 peak 11632 weight 1.00000E+00 volume 2.87835E+05 ppm1 4.361 ppm2 5.477
ASSI {887} (( resid 100 and name HA )) (( resid 129 and name HN )) 3.352 1.652 2.082 peak 11636 weight 1.00000E+00 volume 2.86287E+05 ppm1 4.364 ppm2 7.995 !1
ASSI {888} (( resid 100 and name HA )) ( resid 124 and name HE# ) 2.673 0.873 0.873 peak 11705 weight 1.00000E+00 volume 7.43426E+06 ppm1 2.022 ppm2 4.347
ASSI {889} (( resid 107 and name HA )) (( resid 100 and name HG2 )) 2.939 1.239 1.929 peak 14543 weight 1.00000E+00 volume 9.50192E+05 ppm1 3.867 ppm2 2.323 !1
OR {889} (( resid 107 and name HA )) (( resid 100 and name HB1 ))
ASSI {890} (( resid 100 and name HN )) (( resid 102 and name HA1 )) 3.16 1.46 5.56 peak 14840 weight 1.00000E+00 volume 4.80373E+05 ppm1 3.848 ppm2 8.940 !2
ASSI {891} (( resid 100 and name HN )) (( resid 102 and name HA2 )) 3.396 1.696 4.156 peak 14841 weight 1.00000E+00 volume 2.70427E+05 ppm1 3.789 ppm2 8.939 !2
ASSI {892} (( resid 100 and name HA )) (( resid 100 and name HB2 )) 2.877 1.077 1.077 peak 17239 weight 1.00000E+00 volume 1.12844E+06 ppm1 2.445 ppm2 4.346
ASSI {893} (( resid 100 and name HB1 )) (( resid 101 and name HN )) 3.317 1.518 1.518 peak 17248 weight 1.00000E+00 volume 3.21729E+05 ppm1 2.311 ppm2 7.887
ASSI {894} (( resid 100 and name HN )) (( resid 100 and name HB1 )) 3.181 1.381 1.381 peak 17251 weight 1.00000E+00 volume 4.58556E+05 ppm1 2.306 ppm2 8.917
ASSI {895} (( resid 100 and name HN )) (( resid 100 and name HG2 )) 3.499 1.699 1.699 peak 18965 weight 1.00000E+00 volume 2.13986E+05 ppm1 2.343 ppm2 8.923
ASSI {896} (( resid 100 and name HN )) ( resid 98 and name HG2#) 3.612 1.812 1.812 peak 20399 weight 1.00000E+00 volume 5.36502E+05 ppm1 0.408 ppm2 8.928
ASSI {897} (( resid 99 and name HA )) (( resid 100 and name HB2 )) 3.481 1.681 1.681 peak 23056 weight 1.00000E+00 volume 2.42855E+05 ppm1 2.444 ppm2 5.476
ASSI {898} (( resid 101 and name HD1 )) (( resid 102 and name HN )) 3.756 1.956 1.956 peak 10527 weight 1.00000E+00 volume 1.17074E+05 ppm1 1.623 ppm2 8.599
ASSI {899} ( resid 124 and name HE# ) (( resid 101 and name HN )) 3.432 1.632 1.632 peak 11713 weight 1.00000E+00 volume 8.45741E+05 ppm1 2.023 ppm2 7.890
ASSI {900} ( resid 101 and name HE# ) (( resid 101 and name HA )) 3.318 1.518 1.518 peak 12168 weight 1.00000E+00 volume 3.62368E+05 ppm1 2.911 ppm2 4.493
ASSI {901} (( resid 101 and name HG1 )) (( resid 102 and name HN )) 3.88 2.08 2.08 peak 12206 weight 1.00000E+00 volume 9.23815E+04 ppm1 1.178 ppm2 8.596
ASSI {902} (( resid 105 and name HB1 )) (( resid 101 and name HN )) 3.732 1.932 1.932 peak 13108 weight 1.00000E+00 volume 1.39785E+05 ppm1 3.781 ppm2 7.869
ASSI {903} (( resid 105 and name HB2 )) (( resid 101 and name HN )) 3.663 1.864 1.864 peak 13109 weight 1.00000E+00 volume 1.53482E+05 ppm1 3.748 ppm2 7.869
ASSI {904} (( resid 101 and name HG1 )) (( resid 107 and name HA )) 3.353 1.653 3.263 peak 14549 weight 1.00000E+00 volume 2.88985E+05 ppm1 3.866 ppm2 1.179 !2
ASSI {905} (( resid 101 and name HA )) ( resid 99 and name HB# ) 3.558 1.758 1.758 peak 15629 weight 1.00000E+00 volume 1.89943E+05 ppm1 4.500 ppm2 3.378
ASSI {906} (( resid 128 and name HB2 )) (( resid 101 and name HA )) 2.973 1.173 1.173 peak 15630 weight 1.00000E+00 volume 8.86755E+05 ppm1 4.505 ppm2 3.153
ASSI {907} (( resid 104 and name HA )) (( resid 101 and name HA )) 3.439 1.739 3.499 peak 15632 weight 1.00000E+00 volume 2.42755E+05 ppm1 4.506 ppm2 2.612 !2
ASSI {908} (( resid 128 and name HB1 )) (( resid 101 and name HA )) 2.958 1.158 1.158 peak 15633 weight 1.00000E+00 volume 9.00501E+05 ppm1 4.505 ppm2 2.435
ASSI {909} (( resid 101 and name HA )) (( resid 126 and name HB1 )) 3.178 1.478 5.957 peak 15636 weight 1.00000E+00 volume 4.18104E+05 ppm1 4.501 ppm2 1.973 !4
ASSI {910} (( resid 101 and name HB1 )) (( resid 101 and name HA )) 2.844 1.044 1.044 peak 15637 weight 1.00000E+00 volume 1.26881E+06 ppm1 4.503 ppm2 1.791
ASSI {911} (( resid 101 and name HD1 )) (( resid 101 and name HA )) 2.956 1.256 1.716 peak 15638 weight 1.00000E+00 volume 9.18497E+05 ppm1 4.495 ppm2 1.633 !1
ASSI {912} (( resid 101 and name HD2 )) (( resid 101 and name HA )) 2.531 0.831 2.301 peak 15639 weight 1.00000E+00 volume 3.60818E+06 ppm1 4.489 ppm2 1.462 !1
ASSI {913} (( resid 101 and name HG2 )) (( resid 101 and name HA )) 2.823 1.023 1.023 peak 15640 weight 1.00000E+00 volume 1.40109E+06 ppm1 4.503 ppm2 1.270
ASSI {914} (( resid 101 and name HA )) (( resid 101 and name HN )) 3.321 1.521 1.521 peak 15644 weight 1.00000E+00 volume 3.33280E+05 ppm1 4.503 ppm2 7.874
ASSI {915} (( resid 105 and name HA )) (( resid 101 and name HN )) 3.371 1.571 1.571 peak 16828 weight 1.00000E+00 volume 2.90566E+05 ppm1 4.906 ppm2 7.859
ASSI {916} (( resid 101 and name HB2 )) (( resid 105 and name HA )) 3.33 1.53 1.53 peak 17115 weight 1.00000E+00 volume 3.13070E+05 ppm1 1.493 ppm2 4.913
ASSI {917} (( resid 101 and name HB1 )) (( resid 102 and name HN )) 3.321 1.521 1.521 peak 17120 weight 1.00000E+00 volume 3.28514E+05 ppm1 1.790 ppm2 8.595
ASSI {918} (( resid 101 and name HB1 )) (( resid 101 and name HN )) 3.473 1.673 1.673 peak 23008 weight 1.00000E+00 volume 2.28013E+05 ppm1 1.788 ppm2 7.882
ASSI {919} (( resid 102 and name HN )) (( resid 128 and name HB2 )) 3.447 1.647 1.647 peak 13240 weight 1.00000E+00 volume 2.48100E+05 ppm1 3.155 ppm2 8.593
ASSI {920} (( resid 160 and name HG1 )) (( resid 102 and name HN )) 3.316 1.616 3.365 peak 13268 weight 1.00000E+00 volume 3.26805E+05 ppm1 1.492 ppm2 8.603 !2
ASSI {921} (( resid 102 and name HA2 )) (( resid 159 and name HA )) 3.364 1.563 1.563 peak 14017 weight 1.00000E+00 volume 2.97274E+05 ppm1 5.284 ppm2 3.777
ASSI {922} (( resid 102 and name HA1 )) (( resid 104 and name HN )) 3.195 1.495 1.905 peak 14835 weight 1.00000E+00 volume 4.47445E+05 ppm1 3.841 ppm2 7.908 !1
ASSI {923} (( resid 102 and name HA1 )) (( resid 102 and name HN )) 2.955 1.155 1.155 peak 14837 weight 1.00000E+00 volume 8.40021E+05 ppm1 3.848 ppm2 8.594
ASSI {924} (( resid 102 and name HA2 )) (( resid 102 and name HN )) 3.228 1.428 1.428 peak 14838 weight 1.00000E+00 volume 4.14296E+05 ppm1 3.783 ppm2 8.592
ASSI {925} (( resid 102 and name HA1 )) (( resid 103 and name HA )) 3.199 1.399 1.399 peak 18145 weight 1.00000E+00 volume 4.89681E+05 ppm1 3.080 ppm2 3.843
ASSI {926} (( resid 102 and name HA1 )) (( resid 129 and name HA )) 3.172 1.472 2.132 peak 18353 weight 1.00000E+00 volume 4.73535E+05 ppm1 4.629 ppm2 3.858 !1
ASSI {927} (( resid 102 and name HA2 )) (( resid 129 and name HA )) 3.147 1.347 1.347 peak 18354 weight 1.00000E+00 volume 5.21553E+05 ppm1 4.629 ppm2 3.788
ASSI {928} (( resid 159 and name HD1 )) (( resid 103 and name HA )) 3.056 1.356 6.596 peak 10513 weight 1.00000E+00 volume 7.91710E+05 ppm1 1.618 ppm2 3.075 !4
ASSI {929} (( resid 159 and name HD2 )) (( resid 103 and name HA )) 3.484 1.784 6.043 peak 12954 weight 1.00000E+00 volume 2.41151E+05 ppm1 1.568 ppm2 3.070 !4
ASSI {930} (( resid 159 and name HG2 )) (( resid 103 and name HA )) 3.63 1.93 3.62 peak 14570 weight 1.00000E+00 volume 1.79822E+05 ppm1 1.327 ppm2 3.092 !2
ASSI {931} (( resid 103 and name HA )) (( resid 103 and name HB2 )) 2.773 0.973 0.973 peak 18135 weight 1.00000E+00 volume 1.66907E+06 ppm1 3.077 ppm2 2.386
ASSI {932} (( resid 103 and name HA )) (( resid 158 and name HB2 )) 3.088 1.288 1.288 peak 18137 weight 1.00000E+00 volume 6.34390E+05 ppm1 3.078 ppm2 1.968
ASSI {933} (( resid 103 and name HA )) (( resid 129 and name HB2 )) 3.711 1.911 1.911 peak 18146 weight 1.00000E+00 volume 1.42617E+05 ppm1 3.072 ppm2 4.283
ASSI {934} (( resid 103 and name HA )) (( resid 129 and name HB1 )) 3.34 1.64 1.97 peak 18147 weight 1.00000E+00 volume 3.64116E+05 ppm1 3.081 ppm2 4.502 !1
ASSI {935} (( resid 103 and name HA )) ( resid 104 and name HD# ) 3.639 1.839 1.839 peak 18149 weight 1.00000E+00 volume 3.38403E+05 ppm1 3.075 ppm2 6.581
ASSI {936} (( resid 103 and name HA )) (( resid 158 and name HN )) 2.985 1.285 3.545 peak 18157 weight 1.00000E+00 volume 8.81261E+05 ppm1 3.081 ppm2 8.969 !3
ASSI {937} (( resid 160 and name HD2 )) (( resid 103 and name HA )) 3.727 2.027 5.407 peak 18489 weight 1.00000E+00 volume 1.39233E+05 ppm1 4.107 ppm2 3.086 !3
ASSI {938} (( resid 103 and name HA )) (( resid 103 and name HB1 )) 2.61 0.81 0.81 peak 19455 weight 1.00000E+00 volume 2.78620E+06 ppm1 2.599 ppm2 3.081
ASSI {939} (( resid 105 and name HN )) (( resid 103 and name HB2 )) 3.649 1.949 3.529 peak 19461 weight 1.00000E+00 volume 1.47329E+05 ppm1 2.385 ppm2 6.469 !2
ASSI {940} (( resid 103 and name HA )) (( resid 104 and name HA )) 3.571 1.77 1.77 peak 20437 weight 1.00000E+00 volume 1.86292E+05 ppm1 2.582 ppm2 3.068
ASSI {941} (( resid 103 and name HA )) ( resid 104 and name HE# ) 3.918 2.119 2.119 peak 23365 weight 1.00000E+00 volume 1.92171E+05 ppm1 3.082 ppm2 7.214
ASSI {942} (( resid 104 and name HB1 )) (( resid 158 and name HA )) 3.846 2.146 2.646 peak 13028 weight 1.00000E+00 volume 1.02340E+05 ppm1 2.951 ppm2 3.400 !1
ASSI {943} ( resid 104 and name HD# ) (( resid 130 and name HA )) 4.096 2.296 2.296 peak 13660 weight 1.00000E+00 volume 1.27719E+05 ppm1 5.819 ppm2 6.606
ASSI {944} (( resid 130 and name HA )) (( resid 104 and name HZ )) 3.166 1.466 4.796 peak 13662 weight 1.00000E+00 volume 5.12478E+05 ppm1 5.813 ppm2 6.891 !3
ASSI {945} (( resid 104 and name HZ )) (( resid 156 and name HA )) 3.96 2.159 2.159 peak 15309 weight 1.00000E+00 volume 8.42194E+04 ppm1 3.943 ppm2 6.874
ASSI {946} (( resid 129 and name HA )) ( resid 104 and name HD# ) 3.866 2.066 2.066 peak 18362 weight 1.00000E+00 volume 1.88993E+05 ppm1 4.641 ppm2 6.599
ASSI {947} (( resid 129 and name HA )) ( resid 104 and name HE# ) 3.719 1.919 1.919 peak 18364 weight 1.00000E+00 volume 2.75559E+05 ppm1 4.628 ppm2 7.222
ASSI {948} ( resid 104 and name HD# ) (( resid 158 and name HA )) 4.025 2.225 2.225 peak 19532 weight 1.00000E+00 volume 1.45953E+05 ppm1 3.376 ppm2 6.583
ASSI {949} (( resid 158 and name HA )) (( resid 104 and name HZ )) 3.426 1.626 1.626 peak 19533 weight 1.00000E+00 volume 2.79198E+05 ppm1 3.385 ppm2 6.884
ASSI {950} (( resid 104 and name HA )) (( resid 105 and name HA )) 3.551 1.752 1.752 peak 20442 weight 1.00000E+00 volume 1.89000E+05 ppm1 2.578 ppm2 4.891
ASSI {951} (( resid 104 and name HB1 )) (( resid 105 and name HA )) 3.296 1.496 1.496 peak 22912 weight 1.00000E+00 volume 3.51145E+05 ppm1 4.886 ppm2 2.938
ASSI {952} (( resid 106 and name HA1 )) (( resid 105 and name HA )) 3.142 1.342 1.342 peak 11076 weight 1.00000E+00 volume 5.26484E+05 ppm1 3.846 ppm2 4.888
ASSI {953} (( resid 105 and name HB1 )) (( resid 105 and name HA )) 2.566 0.7655 0.7655 peak 13102 weight 1.00000E+00 volume 3.23276E+06 ppm1 3.779 ppm2 4.886
ASSI {954} (( resid 105 and name HB2 )) (( resid 105 and name HA )) 2.555 0.7555 0.7555 peak 13103 weight 1.00000E+00 volume 3.37823E+06 ppm1 3.750 ppm2 4.888
ASSI {955} (( resid 105 and name HN )) (( resid 105 and name HB1 )) 2.994 1.193 1.193 peak 13106 weight 1.00000E+00 volume 8.26529E+05 ppm1 3.779 ppm2 6.467
ASSI {956} (( resid 105 and name HN )) (( resid 105 and name HB2 )) 2.96 1.16 1.16 peak 13107 weight 1.00000E+00 volume 9.22171E+05 ppm1 3.749 ppm2 6.465
ASSI {957} (( resid 105 and name HB1 )) (( resid 106 and name HN )) 2.97 1.17 1.17 peak 13110 weight 1.00000E+00 volume 8.69782E+05 ppm1 3.787 ppm2 8.374
ASSI {958} (( resid 105 and name HB2 )) (( resid 106 and name HN )) 2.878 1.078 1.078 peak 13111 weight 1.00000E+00 volume 1.14064E+06 ppm1 3.747 ppm2 8.374
ASSI {959} (( resid 105 and name HA )) ( resid 99 and name HE# ) 3.521 1.721 1.721 peak 16826 weight 1.00000E+00 volume 4.33716E+05 ppm1 4.899 ppm2 6.399
ASSI {960} (( resid 106 and name HA2 )) (( resid 105 and name HA )) 2.775 1.075 1.815 peak 16831 weight 1.00000E+00 volume 1.51610E+06 ppm1 4.892 ppm2 4.104 !1
ASSI {961} (( resid 106 and name HA2 )) (( resid 106 and name HN )) 3.145 1.345 1.345 peak 11077 weight 1.00000E+00 volume 5.06687E+05 ppm1 4.103 ppm2 8.374
ASSI {962} (( resid 106 and name HA2 )) (( resid 107 and name HN )) 3.289 1.489 1.489 peak 11079 weight 1.00000E+00 volume 3.66160E+05 ppm1 4.101 ppm2 8.769
ASSI {963} (( resid 106 and name HA2 )) (( resid 107 and name HA )) 3.508 1.708 1.708 peak 14535 weight 1.00000E+00 volume 1.62003E+05 ppm1 3.868 ppm2 4.120
ASSI {964} (( resid 107 and name HB1 )) (( resid 108 and name HA )) 3.234 1.433 1.433 peak 14335 weight 1.00000E+00 volume 3.92906E+05 ppm1 4.945 ppm2 1.863
OR {964} (( resid 107 and name HG2 )) (( resid 108 and name HA ))
ASSI {965} (( resid 107 and name HA )) ( resid 99 and name HB# ) 3.665 1.965 2.945 peak 14538 weight 1.00000E+00 volume 1.57743E+05 ppm1 3.872 ppm2 3.367 !1
ASSI {966} (( resid 107 and name HA )) (( resid 107 and name HG1 )) 2.874 1.074 1.074 peak 14542 weight 1.00000E+00 volume 1.20032E+06 ppm1 3.868 ppm2 2.375
ASSI {967} ( resid 124 and name HE# ) (( resid 107 and name HA )) 3.073 1.373 2.263 peak 14544 weight 1.00000E+00 volume 2.06348E+06 ppm1 3.862 ppm2 2.048 !1
ASSI {968} (( resid 107 and name HA )) (( resid 107 and name HG2 )) 2.577 0.777 0.777 peak 14545 weight 1.00000E+00 volume 3.26413E+06 ppm1 3.864 ppm2 1.842
OR {968} (( resid 107 and name HA )) (( resid 107 and name HB1 ))
ASSI {969} (( resid 107 and name HA )) (( resid 109 and name HB2 )) 2.814 1.114 5.524 peak 14546 weight 1.00000E+00 volume 1.41387E+06 ppm1 3.870 ppm2 1.695 !3
ASSI {970} ( resid 108 and name HB# ) (( resid 107 and name HA )) 2.645 0.945 1.626 peak 14547 weight 1.00000E+00 volume 2.30671E+06 ppm1 3.865 ppm2 1.516 !1
ASSI {971} (( resid 107 and name HA )) (( resid 108 and name HA )) 3.242 1.442 1.442 peak 14552 weight 1.00000E+00 volume 4.09335E+05 ppm1 3.867 ppm2 4.936
ASSI {972} (( resid 107 and name HA )) (( resid 108 and name HN )) 2.688 0.8885 0.8885 peak 14557 weight 1.00000E+00 volume 2.15566E+06 ppm1 3.863 ppm2 7.745
ASSI {973} (( resid 109 and name HA )) (( resid 107 and name HA )) 3.183 1.483 4.513 peak 14982 weight 1.00000E+00 volume 4.64035E+05 ppm1 4.594 ppm2 3.866 !3
ASSI {974} (( resid 107 and name HB1 )) (( resid 107 and name HN )) 3.158 1.358 1.358 peak 16178 weight 1.00000E+00 volume 5.22464E+05 ppm1 1.862 ppm2 8.771
ASSI {975} (( resid 99 and name HA )) (( resid 107 and name HA )) 3.524 1.724 1.724 peak 16770 weight 1.00000E+00 volume 2.07865E+05 ppm1 5.484 ppm2 3.876
ASSI {976} (( resid 107 and name HG2 )) (( resid 108 and name HN )) 3.285 1.585 2.255 peak 17412 weight 1.00000E+00 volume 3.66587E+05 ppm1 1.854 ppm2 7.745 !1
ASSI {977} (( resid 107 and name HG2 )) (( resid 107 and name HN )) 3.208 1.508 2.198 peak 17413 weight 1.00000E+00 volume 4.46119E+05 ppm1 1.854 ppm2 8.763 !1
ASSI {978} (( resid 99 and name HA )) (( resid 107 and name HB1 )) 3.429 1.629 1.629 peak 20230 weight 1.00000E+00 volume 2.49758E+05 ppm1 5.490 ppm2 1.842
OR {978} (( resid 99 and name HA )) (( resid 107 and name HG2 ))
ASSI {979} ( resid 98 and name HG2#) (( resid 107 and name HN )) 3.511 1.811 3.511 peak 20400 weight 1.00000E+00 volume 6.72378E+05 ppm1 0.408 ppm2 8.749 !2
ASSI {980} ( resid 108 and name HB# ) (( resid 108 and name HA )) 2.967 1.167 1.167 peak 13360 weight 1.00000E+00 volume 8.79012E+05 ppm1 1.521 ppm2 4.954
ASSI {981} ( resid 108 and name HB# ) (( resid 97 and name HA )) 3.697 1.997 2.657 peak 13361 weight 1.00000E+00 volume 1.36019E+05 ppm1 1.525 ppm2 5.139 !1
ASSI {982} ( resid 108 and name HB# ) (( resid 108 and name HN )) 3.151 1.351 1.351 peak 13369 weight 1.00000E+00 volume 5.16566E+05 ppm1 1.520 ppm2 7.750
ASSI {983} ( resid 108 and name HB# ) (( resid 109 and name HN )) 3.488 1.688 1.688 peak 13370 weight 1.00000E+00 volume 2.16493E+05 ppm1 1.523 ppm2 8.236
ASSI {984} (( resid 108 and name HA )) ( resid 99 and name HB# ) 3.424 1.624 1.624 peak 14330 weight 1.00000E+00 volume 2.62688E+05 ppm1 4.949 ppm2 3.361
ASSI {985} (( resid 108 and name HG1 )) (( resid 108 and name HA )) 2.894 1.095 1.095 peak 14338 weight 1.00000E+00 volume 1.03338E+06 ppm1 4.959 ppm2 1.452
ASSI {986} (( resid 98 and name HG11)) (( resid 108 and name HA )) 3.476 1.776 2.396 peak 14340 weight 1.00000E+00 volume 2.28257E+05 ppm1 4.959 ppm2 0.734 !1
ASSI {987} ( resid 127 and name HD1#) (( resid 108 and name HA )) 4.312 2.612 3.672 peak 14342 weight 1.00000E+00 volume 1.18118E+05 ppm1 4.950 ppm2 0.325 !1
ASSI {988} (( resid 109 and name HA )) ( resid 108 and name HE# ) 3.588 1.788 1.788 peak 15720 weight 1.00000E+00 volume 6.20135E+05 ppm1 1.785 ppm2 4.587
ASSI {989} ( resid 108 and name HE# ) (( resid 108 and name HA )) 3.326 1.526 1.526 peak 15721 weight 1.00000E+00 volume 1.12934E+06 ppm1 1.784 ppm2 4.944
ASSI {990} ( resid 108 and name HE# ) (( resid 110 and name HA )) 3.473 1.673 1.673 peak 15723 weight 1.00000E+00 volume 7.94996E+05 ppm1 1.786 ppm2 5.454
ASSI {991} ( resid 108 and name HE# ) (( resid 110 and name HN )) 3.414 1.614 1.614 peak 15731 weight 1.00000E+00 volume 9.14873E+05 ppm1 1.785 ppm2 8.808
ASSI {992} (( resid 109 and name HA )) (( resid 108 and name HG2 )) 3.772 1.972 1.972 peak 15909 weight 1.00000E+00 volume 1.16775E+05 ppm1 1.405 ppm2 4.577
ASSI {993} (( resid 109 and name HA )) (( resid 108 and name HG1 )) 3.664 1.864 1.864 peak 15910 weight 1.00000E+00 volume 1.32066E+05 ppm1 1.457 ppm2 4.574
ASSI {994} (( resid 108 and name HG2 )) (( resid 108 and name HA )) 3.024 1.224 1.224 peak 15913 weight 1.00000E+00 volume 7.72103E+05 ppm1 1.405 ppm2 4.941
ASSI {995} (( resid 108 and name HG2 )) (( resid 97 and name HA )) 3.486 1.686 1.686 peak 15915 weight 1.00000E+00 volume 2.31345E+05 ppm1 1.400 ppm2 5.142
ASSI {996} (( resid 108 and name HG1 )) (( resid 97 and name HA )) 3.348 1.547 1.547 peak 15916 weight 1.00000E+00 volume 3.08508E+05 ppm1 1.457 ppm2 5.143
ASSI {997} (( resid 108 and name HG1 )) (( resid 99 and name HA )) 3.556 1.756 1.756 peak 15917 weight 1.00000E+00 volume 1.88726E+05 ppm1 1.458 ppm2 5.473
ASSI {998} (( resid 108 and name HG2 )) (( resid 99 and name HA )) 3.486 1.786 2.816 peak 15918 weight 1.00000E+00 volume 2.35426E+05 ppm1 1.402 ppm2 5.478 !2
ASSI {999} (( resid 108 and name HG2 )) (( resid 109 and name HN )) 3.325 1.525 1.525 peak 15926 weight 1.00000E+00 volume 3.26895E+05 ppm1 1.408 ppm2 8.227
ASSI {1000} (( resid 108 and name HG2 )) (( resid 110 and name HN )) 3.482 1.683 1.683 peak 15927 weight 1.00000E+00 volume 2.36073E+05 ppm1 1.406 ppm2 8.808
ASSI {1001} (( resid 108 and name HG1 )) (( resid 110 and name HN )) 3.396 1.696 3.365 peak 15928 weight 1.00000E+00 volume 2.76600E+05 ppm1 1.454 ppm2 8.809 !2
ASSI {1002} (( resid 109 and name HB1 )) (( resid 108 and name HA )) 3.512 1.812 2.432 peak 19849 weight 1.00000E+00 volume 2.18597E+05 ppm1 2.596 ppm2 4.948 !1
ASSI {1003} (( resid 109 and name HB2 )) (( resid 108 and name HA )) 3.784 1.984 1.984 peak 19850 weight 1.00000E+00 volume 1.09812E+05 ppm1 1.714 ppm2 4.964
ASSI {1004} (( resid 99 and name HA )) (( resid 108 and name HA )) 3.117 1.317 1.317 peak 20222 weight 1.00000E+00 volume 6.32464E+05 ppm1 5.499 ppm2 4.967
ASSI {1005} ( resid 98 and name HG2#) (( resid 108 and name HA )) 3.739 1.939 1.939 peak 20386 weight 1.00000E+00 volume 4.32286E+05 ppm1 0.410 ppm2 4.936
ASSI {1006} (( resid 98 and name HB )) (( resid 108 and name HA )) 3.619 1.818 1.818 peak 20982 weight 1.00000E+00 volume 1.67641E+05 ppm1 1.696 ppm2 4.961
ASSI {1007} (( resid 97 and name HB1 )) (( resid 108 and name HA )) 3.402 1.702 3.283 peak 21629 weight 1.00000E+00 volume 2.68043E+05 ppm1 1.508 ppm2 4.939 !2
ASSI {1008} (( resid 99 and name HA )) ( resid 108 and name HB# ) 3.495 1.695 1.695 peak 21824 weight 1.00000E+00 volume 2.31508E+05 ppm1 1.521 ppm2 5.478
ASSI {1009} ( resid 109 and name HD# ) (( resid 122 and name HA )) 3.249 1.449 1.449 peak 10709 weight 1.00000E+00 volume 8.12861E+05 ppm1 4.372 ppm2 6.994
ASSI {1010} (( resid 109 and name HA )) (( resid 110 and name HB1 )) 3.448 1.648 1.648 peak 12266 weight 1.00000E+00 volume 2.45419E+05 ppm1 2.008 ppm2 4.571
ASSI {1011} (( resid 109 and name HA )) (( resid 109 and name HB2 )) 3.153 1.353 1.353 peak 14222 weight 1.00000E+00 volume 5.40926E+05 ppm1 1.718 ppm2 4.577
ASSI {1012} (( resid 109 and name HB2 )) (( resid 109 and name HN )) 3.598 1.798 1.798 peak 14231 weight 1.00000E+00 volume 1.70055E+05 ppm1 1.719 ppm2 8.228
ASSI {1013} (( resid 109 and name HA )) (( resid 122 and name HB1 )) 3.326 1.626 3.056 peak 14784 weight 1.00000E+00 volume 3.36481E+05 ppm1 4.597 ppm2 2.781 !2
ASSI {1014} (( resid 109 and name HA )) (( resid 96 and name HG12)) 3.503 1.803 4.773 peak 14795 weight 1.00000E+00 volume 2.32793E+05 ppm1 4.588 ppm2 0.914 !3
ASSI {1015} (( resid 109 and name HA )) (( resid 98 and name HG11)) 2.886 1.186 2.837 peak 14995 weight 1.00000E+00 volume 1.14044E+06 ppm1 4.591 ppm2 0.721 !2
ASSI {1016} (( resid 109 and name HA )) (( resid 121 and name HE21)) 2.804 1.104 6.295 peak 15002 weight 1.00000E+00 volume 1.43091E+06 ppm1 4.591 ppm2 7.022 !2
ASSI {1017} (( resid 109 and name HA )) ( resid 122 and name HE# ) 3.793 1.993 1.993 peak 15003 weight 1.00000E+00 volume 2.37013E+05 ppm1 4.588 ppm2 7.333
ASSI {1018} ( resid 131 and name HG# ) (( resid 109 and name HN )) 3.623 1.923 5.353 peak 18867 weight 1.00000E+00 volume 1.73939E+05 ppm1 1.535 ppm2 8.238 !3
ASSI {1019} (( resid 109 and name HA )) (( resid 109 and name HB1 )) 2.965 1.165 1.165 peak 19847 weight 1.00000E+00 volume 8.94068E+05 ppm1 2.601 ppm2 4.598
ASSI {1020} (( resid 109 and name HB1 )) (( resid 110 and name HA )) 3.8 2.0 2.0 peak 19853 weight 1.00000E+00 volume 1.13111E+05 ppm1 2.608 ppm2 5.459
ASSI {1021} (( resid 109 and name HB1 )) (( resid 109 and name HN )) 3.701 1.901 1.901 peak 19861 weight 1.00000E+00 volume 1.32314E+05 ppm1 2.603 ppm2 8.218
ASSI {1022} (( resid 109 and name HB1 )) (( resid 110 and name HN )) 3.33 1.53 1.53 peak 19862 weight 1.00000E+00 volume 3.24763E+05 ppm1 2.602 ppm2 8.812
ASSI {1023} (( resid 109 and name HA )) (( resid 97 and name HB1 )) 3.186 1.486 4.026 peak 21627 weight 1.00000E+00 volume 4.94952E+05 ppm1 1.509 ppm2 4.593 !3
ASSI {1024} (( resid 96 and name HG12)) (( resid 110 and name HN )) 3.612 1.912 4.132 peak 11297 weight 1.00000E+00 volume 1.76446E+05 ppm1 0.911 ppm2 8.821 !3
ASSI {1025} (( resid 110 and name HB1 )) (( resid 110 and name HA )) 3.069 1.268 1.268 peak 12267 weight 1.00000E+00 volume 6.84056E+05 ppm1 2.010 ppm2 5.436
ASSI {1026} (( resid 110 and name HB2 )) (( resid 110 and name HA )) 3.024 1.224 1.224 peak 12268 weight 1.00000E+00 volume 7.92202E+05 ppm1 1.901 ppm2 5.445
ASSI {1027} (( resid 111 and name HA )) (( resid 110 and name HB2 )) 3.165 1.365 1.365 peak 12269 weight 1.00000E+00 volume 4.97252E+05 ppm1 1.899 ppm2 5.217
ASSI {1028} (( resid 111 and name HA )) (( resid 110 and name HB1 )) 3.444 1.744 2.484 peak 12270 weight 1.00000E+00 volume 2.49754E+05 ppm1 2.026 ppm2 5.214 !1
ASSI {1029} (( resid 97 and name HA )) (( resid 110 and name HB1 )) 3.488 1.688 1.688 peak 12271 weight 1.00000E+00 volume 2.20236E+05 ppm1 2.024 ppm2 5.151
ASSI {1030} (( resid 110 and name HB2 )) (( resid 110 and name HN )) 3.203 1.403 1.403 peak 12275 weight 1.00000E+00 volume 4.50859E+05 ppm1 1.908 ppm2 8.807
ASSI {1031} (( resid 97 and name HA )) (( resid 110 and name HA )) 2.956 1.156 1.156 peak 12834 weight 1.00000E+00 volume 9.28800E+05 ppm1 5.446 ppm2 5.141
ASSI {1032} (( resid 110 and name HA )) (( resid 97 and name HG1 )) 3.123 1.324 1.324 peak 12836 weight 1.00000E+00 volume 5.43380E+05 ppm1 5.446 ppm2 2.195
ASSI {1033} ( resid 98 and name HG2#) (( resid 110 and name HA )) 4.405 2.605 2.605 peak 12841 weight 1.00000E+00 volume 1.13498E+05 ppm1 5.436 ppm2 0.398
ASSI {1034} ( resid 96 and name HG2#) (( resid 110 and name HA )) 4.107 2.307 2.307 peak 12842 weight 1.00000E+00 volume 1.83614E+05 ppm1 5.439 ppm2 -0.448
ASSI {1035} (( resid 110 and name HA )) ( resid 173 and name HE# ) 4.113 2.413 3.813 peak 12843 weight 1.00000E+00 volume 1.26206E+05 ppm1 5.455 ppm2 7.262 !2
ASSI {1036} (( resid 95 and name HB2 )) (( resid 110 and name HA )) 3.908 2.208 3.618 peak 15372 weight 1.00000E+00 volume 9.02666E+04 ppm1 2.074 ppm2 5.452 !2
ASSI {1037} ( resid 98 and name HD1#) (( resid 110 and name HN )) 3.671 1.971 2.422 peak 17962 weight 1.00000E+00 volume 4.82481E+05 ppm1 0.296 ppm2 8.815 !1
ASSI {1038} (( resid 110 and name HG2 )) (( resid 110 and name HA )) 3.07 1.27 1.27 peak 18910 weight 1.00000E+00 volume 6.97393E+05 ppm1 2.082 ppm2 5.432
ASSI {1039} (( resid 110 and name HG1 )) (( resid 110 and name HA )) 3.07 1.27 1.27 peak 18911 weight 1.00000E+00 volume 6.72940E+05 ppm1 2.019 ppm2 5.439
ASSI {1040} (( resid 111 and name HA )) (( resid 110 and name HG1 )) 3.406 1.606 1.606 peak 18912 weight 1.00000E+00 volume 2.79469E+05 ppm1 2.029 ppm2 5.211
ASSI {1041} (( resid 111 and name HA )) (( resid 110 and name HG2 )) 3.504 1.804 2.954 peak 18913 weight 1.00000E+00 volume 2.19427E+05 ppm1 2.074 ppm2 5.213 !2
ASSI {1042} (( resid 97 and name HA )) (( resid 110 and name HG1 )) 3.466 1.766 3.506 peak 18914 weight 1.00000E+00 volume 2.34439E+05 ppm1 2.024 ppm2 5.154 !2
ASSI {1043} ( resid 111 and name HG2#) (( resid 110 and name HA )) 3.507 1.707 1.707 peak 20852 weight 1.00000E+00 volume 7.14494E+05 ppm1 1.470 ppm2 5.433
ASSI {1044} (( resid 97 and name HA )) (( resid 111 and name HN )) 3.016 1.316 2.706 peak 11987 weight 1.00000E+00 volume 7.51016E+05 ppm1 5.153 ppm2 8.843 !2
ASSI {1045} (( resid 111 and name HA )) ( resid 112 and name HG2#) 2.938 1.138 1.138 peak 12825 weight 1.00000E+00 volume 3.03720E+06 ppm1 1.500 ppm2 5.233
ASSI {1046} (( resid 111 and name HB )) (( resid 113 and name HA )) 3.272 1.572 4.313 peak 14091 weight 1.00000E+00 volume 4.17348E+05 ppm1 4.401 ppm2 4.750 !2
ASSI {1047} (( resid 111 and name HA )) (( resid 113 and name HG1 )) 3.445 1.745 2.875 peak 14699 weight 1.00000E+00 volume 2.62420E+05 ppm1 2.332 ppm2 5.213 !2
ASSI {1048} (( resid 111 and name HA )) (( resid 113 and name HG2 )) 3.548 1.748 1.748 peak 14700 weight 1.00000E+00 volume 2.23406E+05 ppm1 2.452 ppm2 5.220
ASSI {1049} (( resid 111 and name HA )) (( resid 113 and name HA )) 3.16 1.46 4.87 peak 16118 weight 1.00000E+00 volume 5.22524E+05 ppm1 5.237 ppm2 4.754 !3
ASSI {1050} (( resid 111 and name HA )) (( resid 111 and name HB )) 2.669 0.869 0.869 peak 16119 weight 1.00000E+00 volume 2.33261E+06 ppm1 5.236 ppm2 4.395
ASSI {1051} (( resid 111 and name HA )) ( resid 95 and name HG# ) 3.567 1.867 2.648 peak 16126 weight 1.00000E+00 volume 1.95715E+05 ppm1 5.230 ppm2 1.287 !1
ASSI {1052} (( resid 111 and name HA )) (( resid 98 and name HG11)) 3.744 2.044 4.183 peak 16128 weight 1.00000E+00 volume 1.27126E+05 ppm1 5.239 ppm2 0.743 !2
ASSI {1053} (( resid 111 and name HA )) ( resid 96 and name HG2#) 4.183 2.383 2.383 peak 16129 weight 1.00000E+00 volume 1.69645E+05 ppm1 5.240 ppm2 -0.457
ASSI {1054} (( resid 111 and name HA )) ( resid 122 and name HE# ) 3.809 2.01 2.01 peak 16132 weight 1.00000E+00 volume 2.41656E+05 ppm1 5.226 ppm2 7.336
ASSI {1055} ( resid 111 and name HG2#) (( resid 114 and name HA )) 3.514 1.714 1.714 peak 20849 weight 1.00000E+00 volume 6.58226E+05 ppm1 1.479 ppm2 4.776
ASSI {1056} (( resid 95 and name HA )) ( resid 111 and name HG2#) 3.811 2.01 2.01 peak 20850 weight 1.00000E+00 volume 3.42578E+05 ppm1 1.474 ppm2 5.015
ASSI {1057} ( resid 111 and name HG2#) (( resid 111 and name HA )) 3.233 1.433 1.433 peak 20851 weight 1.00000E+00 volume 1.33728E+06 ppm1 1.469 ppm2 5.220
ASSI {1058} (( resid 112 and name HN )) ( resid 111 and name HG2#) 3.78 1.98 1.98 peak 20859 weight 1.00000E+00 volume 3.69455E+05 ppm1 1.472 ppm2 8.161
ASSI {1059} ( resid 111 and name HG2#) (( resid 96 and name HN )) 3.873 2.073 2.073 peak 20862 weight 1.00000E+00 volume 2.87736E+05 ppm1 1.470 ppm2 9.029
ASSI {1060} (( resid 95 and name HA )) (( resid 112 and name HA )) 2.583 0.7825 0.7825 peak 12076 weight 1.00000E+00 volume 3.14331E+06 ppm1 5.191 ppm2 5.004
ASSI {1061} (( resid 112 and name HA )) (( resid 112 and name HB )) 2.588 0.788 0.788 peak 12077 weight 1.00000E+00 volume 3.04943E+06 ppm1 5.189 ppm2 4.963
ASSI {1062} (( resid 95 and name HE1 )) (( resid 112 and name HA )) 3.262 1.562 3.392 peak 12079 weight 1.00000E+00 volume 4.12559E+05 ppm1 5.184 ppm2 2.772 !2
ASSI {1063} (( resid 112 and name HA )) (( resid 113 and name HG2 )) 3.63 1.83 1.83 peak 12080 weight 1.00000E+00 volume 1.55011E+05 ppm1 5.194 ppm2 2.461
ASSI {1064} ( resid 175 and name HG# ) (( resid 112 and name HA )) 3.644 1.944 4.065 peak 12090 weight 1.00000E+00 volume 1.62281E+05 ppm1 5.185 ppm2 0.547 !2
ASSI {1065} (( resid 112 and name HA )) ( resid 173 and name HE# ) 3.981 2.181 2.181 peak 12094 weight 1.00000E+00 volume 1.77677E+05 ppm1 5.179 ppm2 7.269
ASSI {1066} (( resid 112 and name HN )) (( resid 112 and name HA )) 3.264 1.464 1.464 peak 12095 weight 1.00000E+00 volume 3.89574E+05 ppm1 5.192 ppm2 8.161
ASSI {1067} ( resid 112 and name HG2#) (( resid 112 and name HA )) 2.765 0.9655 0.9655 peak 12824 weight 1.00000E+00 volume 5.34664E+06 ppm1 1.493 ppm2 5.175
ASSI {1068} (( resid 112 and name HN )) ( resid 112 and name HG2#) 3.378 1.579 1.579 peak 12831 weight 1.00000E+00 volume 9.53495E+05 ppm1 1.495 ppm2 8.166
ASSI {1069} (( resid 96 and name HN )) ( resid 112 and name HG2#) 3.663 1.864 1.864 peak 12833 weight 1.00000E+00 volume 4.96864E+05 ppm1 1.494 ppm2 9.030
ASSI {1070} (( resid 112 and name HA )) (( resid 113 and name HA )) 3.138 1.338 1.338 peak 16957 weight 1.00000E+00 volume 5.49658E+05 ppm1 4.746 ppm2 5.189
ASSI {1071} (( resid 94 and name HB1 )) (( resid 112 and name HA )) 3.614 1.814 1.814 peak 17640 weight 1.00000E+00 volume 1.70959E+05 ppm1 2.759 ppm2 5.187
ASSI {1072} (( resid 95 and name HA )) ( resid 112 and name HG2#) 3.216 1.417 1.417 peak 17838 weight 1.00000E+00 volume 1.35661E+06 ppm1 5.006 ppm2 1.513
ASSI {1073} (( resid 95 and name HA )) (( resid 112 and name HN )) 3.66 1.86 1.86 peak 17848 weight 1.00000E+00 volume 1.45841E+05 ppm1 5.014 ppm2 8.142
ASSI {1074} ( resid 96 and name HG2#) (( resid 112 and name HA )) 3.562 1.762 1.762 peak 18120 weight 1.00000E+00 volume 6.10001E+05 ppm1 -0.442 ppm2 5.192
ASSI {1075} (( resid 93 and name HG1 )) (( resid 112 and name HA )) 3.587 1.887 4.067 peak 21410 weight 1.00000E+00 volume 1.84042E+05 ppm1 5.185 ppm2 2.303 !3
ASSI {1076} (( resid 112 and name HA )) (( resid 175 and name HN )) 3.36 1.66 5.39 peak 21418 weight 1.00000E+00 volume 3.13092E+05 ppm1 5.188 ppm2 8.474 !3
ASSI {1077} (( resid 112 and name HN )) (( resid 113 and name HG1 )) 3.444 1.643 1.643 peak 22217 weight 1.00000E+00 volume 2.38347E+05 ppm1 2.340 ppm2 8.145
ASSI {1078} (( resid 114 and name HB1 )) (( resid 113 and name HA )) 2.963 1.263 2.183 peak 11149 weight 1.00000E+00 volume 8.92748E+05 ppm1 3.310 ppm2 4.745 !1
ASSI {1079} (( resid 113 and name HA )) (( resid 113 and name HG2 )) 2.783 0.983 0.983 peak 14694 weight 1.00000E+00 volume 1.64810E+06 ppm1 2.458 ppm2 4.741
ASSI {1080} (( resid 113 and name HA )) (( resid 113 and name HG1 )) 2.751 0.9505 0.9505 peak 14696 weight 1.00000E+00 volume 1.73609E+06 ppm1 2.335 ppm2 4.744
ASSI {1081} (( resid 113 and name HG1 )) (( resid 115 and name HA )) 3.175 1.475 2.065 peak 14697 weight 1.00000E+00 volume 4.70645E+05 ppm1 2.331 ppm2 4.936 !1
ASSI {1082} (( resid 113 and name HG2 )) (( resid 115 and name HA )) 3.532 1.832 3.332 peak 14698 weight 1.00000E+00 volume 1.94654E+05 ppm1 2.464 ppm2 4.931 !2
ASSI {1083} (( resid 113 and name HG1 )) (( resid 114 and name HN )) 3.075 1.275 1.275 peak 14707 weight 1.00000E+00 volume 6.35734E+05 ppm1 2.334 ppm2 8.328
ASSI {1084} (( resid 113 and name HG1 )) (( resid 113 and name HN )) 3.08 1.28 1.28 peak 14708 weight 1.00000E+00 volume 6.23366E+05 ppm1 2.338 ppm2 8.450
ASSI {1085} (( resid 113 and name HB2 )) (( resid 113 and name HA )) 3.016 1.216 1.216 peak 16967 weight 1.00000E+00 volume 8.30091E+05 ppm1 4.735 ppm2 1.931
ASSI {1086} (( resid 113 and name HB1 )) (( resid 113 and name HA )) 2.887 1.087 1.087 peak 20048 weight 1.00000E+00 volume 1.09507E+06 ppm1 2.348 ppm2 4.749
ASSI {1087} (( resid 137 and name HZ3 )) (( resid 113 and name HA )) 3.562 1.862 4.202 peak 22958 weight 1.00000E+00 volume 2.06548E+05 ppm1 4.756 ppm2 7.313 !3
ASSI {1088} (( resid 116 and name HA )) (( resid 114 and name HB2 )) 3.516 1.716 1.716 peak 11145 weight 1.00000E+00 volume 2.08605E+05 ppm1 2.548 ppm2 3.962
OR {1088} (( resid 116 and name HD1 )) (( resid 114 and name HB2 ))
ASSI {1089} (( resid 114 and name HB1 )) (( resid 114 and name HA )) 2.906 1.106 1.106 peak 11146 weight 1.00000E+00 volume 1.06186E+06 ppm1 3.311 ppm2 4.790
ASSI {1090} (( resid 114 and name HB2 )) (( resid 114 and name HA )) 2.966 1.166 1.166 peak 11147 weight 1.00000E+00 volume 8.94912E+05 ppm1 2.547 ppm2 4.789
ASSI {1091} (( resid 114 and name HB1 )) (( resid 174 and name HA )) 3.194 1.394 1.394 peak 11151 weight 1.00000E+00 volume 4.43925E+05 ppm1 3.312 ppm2 5.261
ASSI {1092} (( resid 114 and name HB2 )) (( resid 174 and name HA )) 3.16 1.36 1.36 peak 11152 weight 1.00000E+00 volume 4.71344E+05 ppm1 2.549 ppm2 5.262
ASSI {1093} (( resid 114 and name HB1 )) (( resid 115 and name HN )) 3.2 1.4 1.4 peak 11157 weight 1.00000E+00 volume 4.44616E+05 ppm1 3.312 ppm2 8.990
ASSI {1094} (( resid 114 and name HB2 )) (( resid 115 and name HN )) 3.253 1.453 1.453 peak 11158 weight 1.00000E+00 volume 3.95517E+05 ppm1 2.546 ppm2 8.989
ASSI {1095} (( resid 96 and name HG12)) (( resid 114 and name HA )) 3.437 1.737 5.207 peak 11289 weight 1.00000E+00 volume 2.44846E+05 ppm1 0.900 ppm2 4.769 !2
ASSI {1096} (( resid 114 and name HB2 )) (( resid 115 and name HA )) 3.224 1.425 1.425 peak 14128 weight 1.00000E+00 volume 4.23656E+05 ppm1 4.950 ppm2 2.533
ASSI {1097} (( resid 174 and name HG1 )) (( resid 114 and name HA )) 3.603 1.903 2.552 peak 14503 weight 1.00000E+00 volume 1.49909E+05 ppm1 1.549 ppm2 4.785 !1
ASSI {1098} (( resid 174 and name HB2 )) (( resid 114 and name HA )) 3.348 1.547 1.547 peak 15416 weight 1.00000E+00 volume 3.09365E+05 ppm1 1.670 ppm2 4.772
ASSI {1099} (( resid 174 and name HB1 )) (( resid 114 and name HA )) 3.297 1.497 1.497 peak 15417 weight 1.00000E+00 volume 3.43063E+05 ppm1 1.731 ppm2 4.770
ASSI {1100} (( resid 174 and name HA )) (( resid 114 and name HA )) 2.872 1.072 1.072 peak 18070 weight 1.00000E+00 volume 1.18033E+06 ppm1 5.258 ppm2 4.766
ASSI {1101} (( resid 173 and name HA )) (( resid 114 and name HB2 )) 3.835 2.035 2.035 peak 20627 weight 1.00000E+00 volume 1.10906E+05 ppm1 6.368 ppm2 2.558
ASSI {1102} (( resid 121 and name HG1 )) (( resid 115 and name HA )) 3.361 1.661 3.261 peak 12997 weight 1.00000E+00 volume 2.94712E+05 ppm1 1.538 ppm2 4.944 !2
ASSI {1103} (( resid 117 and name HN )) (( resid 115 and name HA )) 3.112 1.312 1.312 peak 14121 weight 1.00000E+00 volume 5.61283E+05 ppm1 4.946 ppm2 7.187
ASSI {1104} (( resid 121 and name HG2 )) (( resid 115 and name HA )) 3.189 1.389 1.389 peak 14132 weight 1.00000E+00 volume 4.40000E+05 ppm1 4.941 ppm2 1.196
ASSI {1105} (( resid 116 and name HG1 )) (( resid 115 and name HA )) 3.396 1.596 1.596 peak 15175 weight 1.00000E+00 volume 2.92324E+05 ppm1 1.905 ppm2 4.936
ASSI {1106} (( resid 174 and name HA )) (( resid 115 and name HN )) 3.354 1.554 1.554 peak 18094 weight 1.00000E+00 volume 3.06836E+05 ppm1 5.258 ppm2 8.983
ASSI {1107} (( resid 172 and name HA )) (( resid 115 and name HB2 )) 3.474 1.674 1.674 peak 19312 weight 1.00000E+00 volume 2.33755E+05 ppm1 1.040 ppm2 4.568
ASSI {1108} (( resid 121 and name HB1 )) (( resid 115 and name HA )) 3.465 1.765 2.765 peak 20699 weight 1.00000E+00 volume 2.30858E+05 ppm1 1.533 ppm2 4.962 !2
ASSI {1109} ( resid 116 and name HB# ) (( resid 144 and name HN )) 3.854 2.054 2.054 peak 12687 weight 1.00000E+00 volume 1.09014E+05 ppm1 1.926 ppm2 9.688
ASSI {1110} (( resid 116 and name HA )) (( resid 117 and name HA )) 2.859 1.159 1.798 peak 13711 weight 1.00000E+00 volume 1.23493E+06 ppm1 4.909 ppm2 3.946 !1
OR {1110} (( resid 116 and name HD1 )) (( resid 117 and name HA ))
ASSI {1111} (( resid 116 and name HG2 )) (( resid 144 and name HA )) 3.644 1.845 1.845 peak 15163 weight 1.00000E+00 volume 1.56809E+05 ppm1 2.016 ppm2 3.144
ASSI {1112} (( resid 116 and name HG1 )) (( resid 144 and name HA )) 3.797 1.997 1.997 peak 15164 weight 1.00000E+00 volume 1.08559E+05 ppm1 1.896 ppm2 3.151
ASSI {1113} (( resid 143 and name HA )) (( resid 116 and name HG1 )) 3.606 1.906 4.276 peak 15172 weight 1.00000E+00 volume 1.86672E+05 ppm1 1.910 ppm2 4.164 !2
ASSI {1114} (( resid 143 and name HA )) (( resid 116 and name HG2 )) 3.505 1.805 3.635 peak 15173 weight 1.00000E+00 volume 1.76405E+05 ppm1 2.020 ppm2 4.161 !2
ASSI {1115} (( resid 116 and name HG1 )) (( resid 117 and name HN )) 3.656 1.856 1.856 peak 15178 weight 1.00000E+00 volume 1.50662E+05 ppm1 1.898 ppm2 7.175
ASSI {1116} (( resid 116 and name HG2 )) (( resid 117 and name HN )) 3.781 1.981 1.981 peak 15179 weight 1.00000E+00 volume 1.13790E+05 ppm1 2.014 ppm2 7.169
ASSI {1117} (( resid 116 and name HD2 )) (( resid 143 and name HA )) 3.424 1.724 4.264 peak 15213 weight 1.00000E+00 volume 2.68582E+05 ppm1 3.473 ppm2 4.165 !2
ASSI {1118} (( resid 116 and name HD2 )) (( resid 174 and name HA )) 3.773 2.073 3.793 peak 15221 weight 1.00000E+00 volume 1.26510E+05 ppm1 3.471 ppm2 5.270 !2
ASSI {1119} (( resid 116 and name HA )) (( resid 143 and name HA )) 2.749 1.049 2.019 peak 18462 weight 1.00000E+00 volume 1.73372E+06 ppm1 3.950 ppm2 4.150 !1
ASSI {1120} (( resid 116 and name HA )) (( resid 174 and name HG1 )) 3.149 1.449 4.299 peak 18471 weight 1.00000E+00 volume 5.10079E+05 ppm1 3.947 ppm2 1.558 !2
ASSI {1121} (( resid 116 and name HA )) (( resid 174 and name HN )) 2.927 1.227 4.627 peak 18486 weight 1.00000E+00 volume 9.98982E+05 ppm1 3.949 ppm2 9.554 !2
ASSI {1122} (( resid 116 and name HG2 )) (( resid 121 and name HA )) 3.123 1.423 4.843 peak 20014 weight 1.00000E+00 volume 5.02418E+05 ppm1 3.865 ppm2 2.004 !4
ASSI {1123} (( resid 173 and name HA )) ( resid 116 and name HB# ) 3.788 2.088 4.009 peak 20628 weight 1.00000E+00 volume 1.16793E+05 ppm1 6.370 ppm2 1.915 !2
ASSI {1124} (( resid 144 and name HB2 )) (( resid 116 and name HA )) 3.504 1.804 2.944 peak 23490 weight 1.00000E+00 volume 2.21338E+05 ppm1 3.942 ppm2 2.568 !2
ASSI {1125} (( resid 116 and name HA )) (( resid 117 and name HN )) 3.533 1.733 1.733 peak 23501 weight 1.00000E+00 volume 2.01343E+05 ppm1 3.943 ppm2 7.164
ASSI {1126} (( resid 116 and name HA )) (( resid 144 and name HN )) 2.965 1.164 1.164 peak 23505 weight 1.00000E+00 volume 8.85478E+05 ppm1 3.952 ppm2 9.668
ASSI {1127} (( resid 117 and name HA )) ( resid 143 and name HG# ) 3.128 1.329 1.329 peak 11386 weight 1.00000E+00 volume 5.66874E+05 ppm1 2.047 ppm2 4.922
ASSI {1128} ( resid 143 and name HG# ) (( resid 117 and name HN )) 3.901 2.201 3.761 peak 11388 weight 1.00000E+00 volume 8.92000E+04 ppm1 2.047 ppm2 7.192 !2
ASSI {1129} (( resid 117 and name HB2 )) (( resid 120 and name HA )) 3.271 1.571 2.491 peak 13522 weight 1.00000E+00 volume 4.24168E+05 ppm1 3.876 ppm2 3.513 !1
ASSI {1130} (( resid 117 and name HA )) (( resid 143 and name HB1 )) 3.238 1.438 1.438 peak 13552 weight 1.00000E+00 volume 4.19472E+05 ppm1 1.820 ppm2 4.913
ASSI {1131} (( resid 117 and name HB2 )) (( resid 117 and name HA )) 3.002 1.202 1.202 peak 13712 weight 1.00000E+00 volume 8.19529E+05 ppm1 4.911 ppm2 3.535
ASSI {1132} (( resid 117 and name HA )) (( resid 117 and name HN )) 3.179 1.38 1.38 peak 13720 weight 1.00000E+00 volume 4.76895E+05 ppm1 4.910 ppm2 7.170
ASSI {1133} (( resid 117 and name HA )) (( resid 144 and name HN )) 3.696 1.896 1.896 peak 13722 weight 1.00000E+00 volume 1.49088E+05 ppm1 4.911 ppm2 9.692
ASSI {1134} (( resid 143 and name HA )) (( resid 117 and name HB1 )) 3.101 1.401 3.151 peak 14597 weight 1.00000E+00 volume 6.10649E+05 ppm1 3.966 ppm2 4.137 !2
ASSI {1135} (( resid 117 and name HB1 )) (( resid 123 and name HA )) 2.846 1.146 4.426 peak 14600 weight 1.00000E+00 volume 1.31603E+06 ppm1 3.967 ppm2 4.817 !2
ASSI {1136} (( resid 117 and name HB1 )) (( resid 117 and name HN )) 3.548 1.748 1.748 peak 14604 weight 1.00000E+00 volume 1.89353E+05 ppm1 3.975 ppm2 7.192
ASSI {1137} (( resid 117 and name HB1 )) (( resid 120 and name HN )) 3.45 1.65 1.65 peak 14605 weight 1.00000E+00 volume 2.31492E+05 ppm1 3.964 ppm2 7.655
ASSI {1138} ( resid 172 and name HB# ) (( resid 117 and name HN )) 3.853 2.053 2.053 peak 15300 weight 1.00000E+00 volume 1.10271E+05 ppm1 4.217 ppm2 7.163
ASSI {1139} (( resid 117 and name HA )) (( resid 143 and name HD2 )) 3.027 1.327 3.637 peak 16359 weight 1.00000E+00 volume 6.98175E+05 ppm1 3.620 ppm2 4.929 !3
ASSI {1140} (( resid 117 and name HA )) (( resid 143 and name HD1 )) 2.925 1.225 4.315 peak 16360 weight 1.00000E+00 volume 9.10816E+05 ppm1 3.676 ppm2 4.926 !3
ASSI {1141} (( resid 117 and name HB2 )) (( resid 119 and name HA )) 3.294 1.594 3.934 peak 16419 weight 1.00000E+00 volume 3.78767E+05 ppm1 4.254 ppm2 3.511 !2
ASSI {1142} (( resid 117 and name HB2 )) (( resid 123 and name HA )) 3.083 1.383 5.404 peak 16678 weight 1.00000E+00 volume 6.40628E+05 ppm1 3.518 ppm2 4.816 !2
ASSI {1143} (( resid 117 and name HB2 )) (( resid 117 and name HN )) 3.388 1.587 1.587 peak 16679 weight 1.00000E+00 volume 2.93653E+05 ppm1 3.513 ppm2 7.182
ASSI {1144} ( resid 172 and name HB# ) (( resid 117 and name HA )) 2.912 1.112 1.112 peak 16833 weight 1.00000E+00 volume 1.03867E+06 ppm1 4.912 ppm2 4.221
ASSI {1145} (( resid 143 and name HA )) (( resid 117 and name HA )) 2.883 1.083 1.083 peak 16834 weight 1.00000E+00 volume 1.10188E+06 ppm1 4.914 ppm2 4.148
ASSI {1146} (( resid 117 and name HA )) (( resid 144 and name HA )) 3.525 1.825 2.185 peak 22920 weight 1.00000E+00 volume 2.01080E+05 ppm1 3.161 ppm2 4.907 !1
ASSI {1147} (( resid 172 and name HA )) (( resid 118 and name HN )) 3.268 1.468 1.468 peak 10643 weight 1.00000E+00 volume 3.55736E+05 ppm1 4.563 ppm2 8.660
ASSI {1148} (( resid 118 and name HA )) ( resid 127 and name HG2#) 3.06 1.36 4.63 peak 10744 weight 1.00000E+00 volume 2.21532E+06 ppm1 1.009 ppm2 3.964 !3
ASSI {1149} ( resid 118 and name HD1#) (( resid 169 and name HA )) 4.329 2.529 2.529 peak 11092 weight 1.00000E+00 volume 1.24729E+05 ppm1 4.478 ppm2 0.646
ASSI {1150} (( resid 172 and name HA )) (( resid 118 and name HG11)) 3.389 1.589 1.589 peak 13609 weight 1.00000E+00 volume 2.93803E+05 ppm1 1.045 ppm2 4.557
ASSI {1151} (( resid 172 and name HA )) (( resid 118 and name HG12)) 3.217 1.417 1.417 peak 13610 weight 1.00000E+00 volume 4.40415E+05 ppm1 1.531 ppm2 4.566
ASSI {1152} (( resid 118 and name HG11)) (( resid 171 and name HA )) 3.058 1.358 3.198 peak 13611 weight 1.00000E+00 volume 7.30284E+05 ppm1 1.043 ppm2 4.750 !2
ASSI {1153} (( resid 118 and name HG12)) (( resid 171 and name HA )) 3.141 1.441 2.891 peak 13612 weight 1.00000E+00 volume 5.28584E+05 ppm1 1.524 ppm2 4.755 !2
ASSI {1154} (( resid 118 and name HG12)) (( resid 118 and name HN )) 3.257 1.457 1.457 peak 13620 weight 1.00000E+00 volume 3.91619E+05 ppm1 1.525 ppm2 8.673
ASSI {1155} (( resid 118 and name HG11)) (( resid 118 and name HN )) 3.454 1.654 1.654 peak 13621 weight 1.00000E+00 volume 2.37141E+05 ppm1 1.055 ppm2 8.675
ASSI {1156} (( resid 172 and name HA )) (( resid 118 and name HB )) 3.742 1.942 1.942 peak 14293 weight 1.00000E+00 volume 1.31218E+05 ppm1 1.791 ppm2 4.563
ASSI {1157} (( resid 118 and name HB )) (( resid 120 and name HN )) 3.667 1.867 1.867 peak 14301 weight 1.00000E+00 volume 1.55426E+05 ppm1 1.797 ppm2 7.683
ASSI {1158} (( resid 143 and name HD2 )) (( resid 118 and name HN )) 3.419 1.719 5.129 peak 16365 weight 1.00000E+00 volume 2.78830E+05 ppm1 3.619 ppm2 8.685 !4
ASSI {1159} ( resid 118 and name HD1#) (( resid 119 and name HA )) 4.287 2.487 2.487 peak 16434 weight 1.00000E+00 volume 1.41806E+05 ppm1 4.256 ppm2 0.647
ASSI {1160} ( resid 118 and name HD1#) (( resid 98 and name HA )) 3.107 1.407 2.817 peak 17750 weight 1.00000E+00 volume 1.92232E+06 ppm1 0.639 ppm2 4.745 !1
ASSI {1161} ( resid 118 and name HD1#) (( resid 173 and name HA )) 4.397 2.597 2.597 peak 17753 weight 1.00000E+00 volume 1.17188E+05 ppm1 0.640 ppm2 6.370
ASSI {1162} ( resid 118 and name HD1#) (( resid 120 and name HN )) 3.841 2.141 3.001 peak 17757 weight 1.00000E+00 volume 3.47871E+05 ppm1 0.640 ppm2 7.674 !1
ASSI {1163} (( resid 125 and name HA )) (( resid 118 and name HG12)) 3.122 1.422 5.012 peak 19274 weight 1.00000E+00 volume 5.70814E+05 ppm1 4.384 ppm2 1.522 !2
ASSI {1164} (( resid 125 and name HA )) ( resid 118 and name HG2#) 3.641 1.841 1.841 peak 19275 weight 1.00000E+00 volume 4.79320E+05 ppm1 4.390 ppm2 1.018
ASSI {1165} (( resid 125 and name HA )) ( resid 118 and name HD1#) 3.867 2.167 2.507 peak 19276 weight 1.00000E+00 volume 3.11142E+05 ppm1 4.390 ppm2 0.654 !1
ASSI {1166} (( resid 118 and name HA )) (( resid 171 and name HA )) 3.298 1.598 2.888 peak 20937 weight 1.00000E+00 volume 3.35352E+05 ppm1 3.969 ppm2 4.765 !2
ASSI {1167} (( resid 122 and name HB1 )) (( resid 118 and name HA )) 3.284 1.584 2.114 peak 20938 weight 1.00000E+00 volume 3.76870E+05 ppm1 3.968 ppm2 2.782 !1
ASSI {1168} (( resid 118 and name HA )) (( resid 119 and name HB1 )) 3.321 1.621 2.381 peak 20941 weight 1.00000E+00 volume 3.25888E+05 ppm1 3.974 ppm2 2.099 !1
ASSI {1169} (( resid 118 and name HB )) (( resid 118 and name HA )) 2.878 1.078 1.078 peak 20943 weight 1.00000E+00 volume 1.14525E+06 ppm1 3.970 ppm2 1.777
ASSI {1170} (( resid 118 and name HA )) (( resid 121 and name HG2 )) 3.473 1.673 1.673 peak 20946 weight 1.00000E+00 volume 2.43498E+05 ppm1 3.975 ppm2 1.190
ASSI {1171} (( resid 127 and name HG11)) (( resid 118 and name HA )) 3.114 1.414 3.763 peak 20948 weight 1.00000E+00 volume 6.01864E+05 ppm1 3.964 ppm2 0.848 !3
ASSI {1172} (( resid 118 and name HA )) ( resid 118 and name HD1#) 3.6 1.8 1.8 peak 20949 weight 1.00000E+00 volume 5.61331E+05 ppm1 3.970 ppm2 0.651
ASSI {1173} (( resid 118 and name HA )) ( resid 98 and name HD1#) 4.105 2.305 2.305 peak 20950 weight 1.00000E+00 volume 1.94354E+05 ppm1 3.975 ppm2 0.310
ASSI {1174} (( resid 118 and name HA )) ( resid 122 and name HD# ) 3.133 1.333 1.333 peak 20951 weight 1.00000E+00 volume 1.14449E+06 ppm1 3.969 ppm2 6.574
ASSI {1175} (( resid 124 and name HN )) (( resid 118 and name HA )) 3.388 1.688 2.087 peak 20952 weight 1.00000E+00 volume 2.88597E+05 ppm1 3.959 ppm2 6.931 !1
ASSI {1176} (( resid 118 and name HA )) (( resid 122 and name HN )) 3.503 1.703 1.703 peak 20954 weight 1.00000E+00 volume 2.11751E+05 ppm1 3.972 ppm2 7.831
ASSI {1177} (( resid 118 and name HA )) (( resid 118 and name HN )) 3.403 1.603 1.603 peak 20956 weight 1.00000E+00 volume 2.85577E+05 ppm1 3.975 ppm2 8.670
ASSI {1178} (( resid 118 and name HB )) (( resid 171 and name HA )) 3.03 1.231 1.231 peak 22072 weight 1.00000E+00 volume 7.49043E+05 ppm1 1.792 ppm2 4.742
ASSI {1179} (( resid 124 and name HN )) (( resid 118 and name HB )) 3.751 2.051 2.511 peak 22076 weight 1.00000E+00 volume 1.21680E+05 ppm1 1.791 ppm2 6.915 !1
ASSI {1180} ( resid 118 and name HD1#) (( resid 170 and name HA )) 3.901 2.201 2.621 peak 22627 weight 1.00000E+00 volume 2.70630E+05 ppm1 4.465 ppm2 0.664 !1
ASSI {1181} (( resid 119 and name HG1 )) (( resid 122 and name HA )) 2.672 0.972 6.512 peak 10693 weight 1.00000E+00 volume 2.28589E+06 ppm1 4.373 ppm2 2.400 !3
ASSI {1182} (( resid 125 and name HA )) ( resid 119 and name HE# ) 3.152 1.352 1.352 peak 14104 weight 1.00000E+00 volume 1.82600E+06 ppm1 1.949 ppm2 4.383
ASSI {1183} (( resid 119 and name HA )) ( resid 119 and name HE# ) 3.371 1.571 1.571 peak 14105 weight 1.00000E+00 volume 1.05945E+06 ppm1 1.949 ppm2 4.255
ASSI {1184} (( resid 124 and name HN )) ( resid 119 and name HE# ) 3.784 2.084 2.494 peak 14107 weight 1.00000E+00 volume 3.83431E+05 ppm1 1.944 ppm2 6.919 !1
ASSI {1185} (( resid 120 and name HB1 )) (( resid 119 and name HA )) 3.553 1.853 2.263 peak 15535 weight 1.00000E+00 volume 2.01281E+05 ppm1 1.955 ppm2 4.267 !1
ASSI {1186} (( resid 119 and name HB2 )) (( resid 120 and name HA )) 2.918 1.218 3.679 peak 15959 weight 1.00000E+00 volume 1.02076E+06 ppm1 1.921 ppm2 3.893 !3
ASSI {1187} (( resid 119 and name HB1 )) (( resid 120 and name HN )) 3.458 1.659 1.659 peak 15968 weight 1.00000E+00 volume 2.42793E+05 ppm1 2.110 ppm2 7.672
ASSI {1188} (( resid 119 and name HN )) (( resid 119 and name HB1 )) 3.043 1.243 1.243 peak 15971 weight 1.00000E+00 volume 7.16589E+05 ppm1 2.102 ppm2 8.945
ASSI {1189} (( resid 124 and name HG1 )) (( resid 119 and name HA )) 3.172 1.472 2.882 peak 16424 weight 1.00000E+00 volume 5.21283E+05 ppm1 4.261 ppm2 2.601 !2
ASSI {1190} (( resid 119 and name HB1 )) (( resid 119 and name HA )) 2.782 0.982 0.982 peak 16427 weight 1.00000E+00 volume 1.62587E+06 ppm1 4.258 ppm2 2.110
ASSI {1191} (( resid 171 and name HB1 )) (( resid 119 and name HA )) 3.585 1.885 5.794 peak 16431 weight 1.00000E+00 volume 1.79425E+05 ppm1 4.261 ppm2 1.460 !3
ASSI {1192} (( resid 127 and name HG11)) (( resid 119 and name HA )) 3.78 2.08 5.231 peak 16433 weight 1.00000E+00 volume 1.21045E+05 ppm1 4.251 ppm2 0.842 !3
ASSI {1193} (( resid 119 and name HA )) (( resid 123 and name HA )) 2.781 0.9815 0.9815 peak 16435 weight 1.00000E+00 volume 1.61238E+06 ppm1 4.258 ppm2 4.822
ASSI {1194} (( resid 119 and name HG2 )) (( resid 119 and name HA )) 3.157 1.357 1.357 peak 17719 weight 1.00000E+00 volume 5.34126E+05 ppm1 2.650 ppm2 4.243
ASSI {1195} (( resid 125 and name HA )) (( resid 119 and name HG2 )) 3.432 1.732 2.292 peak 17720 weight 1.00000E+00 volume 2.63147E+05 ppm1 2.648 ppm2 4.393 !1
ASSI {1196} (( resid 119 and name HG1 )) (( resid 119 and name HA )) 3.05 1.25 1.25 peak 17721 weight 1.00000E+00 volume 6.84420E+05 ppm1 2.414 ppm2 4.255
ASSI {1197} (( resid 119 and name HN )) (( resid 119 and name HG2 )) 3.416 1.616 1.616 peak 17726 weight 1.00000E+00 volume 2.84719E+05 ppm1 2.645 ppm2 8.956
ASSI {1198} (( resid 125 and name HA )) (( resid 119 and name HA )) 2.711 1.011 1.551 peak 19268 weight 1.00000E+00 volume 2.05995E+06 ppm1 4.384 ppm2 4.253 !1
ASSI {1199} (( resid 119 and name HB1 )) (( resid 121 and name HA )) 3.192 1.492 4.833 peak 22648 weight 1.00000E+00 volume 4.69601E+05 ppm1 2.117 ppm2 3.854 !1
ASSI {1200} (( resid 119 and name HB2 )) (( resid 119 and name HA )) 2.801 1.002 1.002 peak 22649 weight 1.00000E+00 volume 1.42732E+06 ppm1 1.914 ppm2 4.241
ASSI {1201} (( resid 120 and name HG2 )) (( resid 120 and name HA )) 2.598 0.898 1.818 peak 10612 weight 1.00000E+00 volume 3.00203E+06 ppm1 2.263 ppm2 3.894 !1
ASSI {1202} (( resid 120 and name HG2 )) (( resid 120 and name HN )) 3.022 1.322 1.722 peak 10622 weight 1.00000E+00 volume 7.78713E+05 ppm1 2.264 ppm2 7.658 !1
ASSI {1203} (( resid 121 and name HB2 )) (( resid 120 and name HA )) 3.663 1.963 2.853 peak 13519 weight 1.00000E+00 volume 1.43031E+05 ppm1 3.886 ppm2 0.898 !1
ASSI {1204} (( resid 120 and name HA )) (( resid 120 and name HN )) 3.039 1.239 1.239 peak 13524 weight 1.00000E+00 volume 6.96044E+05 ppm1 3.880 ppm2 7.669
ASSI {1205} (( resid 120 and name HB1 )) (( resid 123 and name HA )) 3.433 1.733 3.883 peak 15536 weight 1.00000E+00 volume 2.49217E+05 ppm1 1.955 ppm2 4.822 !3
ASSI {1206} (( resid 120 and name HB2 )) (( resid 123 and name HA )) 3.375 1.675 3.055 peak 15537 weight 1.00000E+00 volume 2.90496E+05 ppm1 1.850 ppm2 4.821 !2
ASSI {1207} (( resid 120 and name HB2 )) (( resid 121 and name HN )) 3.316 1.515 1.515 peak 15538 weight 1.00000E+00 volume 3.29182E+05 ppm1 1.846 ppm2 7.296
ASSI {1208} (( resid 120 and name HB1 )) (( resid 121 and name HN )) 3.333 1.533 1.533 peak 15539 weight 1.00000E+00 volume 3.15670E+05 ppm1 1.955 ppm2 7.287
ASSI {1209} (( resid 120 and name HN )) (( resid 120 and name HB2 )) 3.006 1.206 1.206 peak 15541 weight 1.00000E+00 volume 7.96048E+05 ppm1 1.850 ppm2 7.671
ASSI {1210} (( resid 120 and name HG2 )) (( resid 121 and name HN )) 3.07 1.27 1.27 peak 21047 weight 1.00000E+00 volume 6.94601E+05 ppm1 2.262 ppm2 7.271
ASSI {1211} (( resid 120 and name HA )) (( resid 120 and name HB1 )) 2.639 0.839 0.839 peak 22530 weight 1.00000E+00 volume 2.48191E+06 ppm1 1.942 ppm2 3.899
ASSI {1212} (( resid 120 and name HG1 )) (( resid 121 and name HA )) 3.408 1.608 1.608 peak 23970 weight 1.00000E+00 volume 2.34129E+05 ppm1 3.861 ppm2 2.216
ASSI {1213} (( resid 121 and name HG2 )) (( resid 122 and name HA )) 3.508 1.808 2.248 peak 12994 weight 1.00000E+00 volume 2.23929E+05 ppm1 1.172 ppm2 4.370 !1
ASSI {1214} (( resid 121 and name HG1 )) (( resid 122 and name HA )) 3.659 1.859 1.859 peak 12995 weight 1.00000E+00 volume 1.54151E+05 ppm1 1.537 ppm2 4.374
ASSI {1215} (( resid 122 and name HN )) (( resid 121 and name HG2 )) 3.545 1.745 1.745 peak 13007 weight 1.00000E+00 volume 2.00049E+05 ppm1 1.175 ppm2 7.840
ASSI {1216} (( resid 121 and name HB1 )) (( resid 121 and name HA )) 2.622 0.822 0.822 peak 20692 weight 1.00000E+00 volume 2.75818E+06 ppm1 1.522 ppm2 3.853
ASSI {1217} (( resid 121 and name HB1 )) (( resid 123 and name HA )) 3.372 1.672 4.562 peak 20698 weight 1.00000E+00 volume 2.91428E+05 ppm1 1.528 ppm2 4.803 !3
ASSI {1218} (( resid 121 and name HB2 )) (( resid 122 and name HN )) 3.345 1.544 1.544 peak 20706 weight 1.00000E+00 volume 3.15916E+05 ppm1 0.877 ppm2 7.827
ASSI {1219} (( resid 121 and name HG1 )) (( resid 121 and name HA )) 2.642 0.842 0.842 peak 21727 weight 1.00000E+00 volume 2.56932E+06 ppm1 1.531 ppm2 3.854
ASSI {1220} (( resid 121 and name HG2 )) (( resid 121 and name HA )) 2.798 1.098 1.658 peak 21728 weight 1.00000E+00 volume 1.54774E+06 ppm1 1.169 ppm2 3.853 !1
ASSI {1221} (( resid 121 and name HB2 )) (( resid 121 and name HA )) 2.695 0.8945 0.8945 peak 23973 weight 1.00000E+00 volume 2.15161E+06 ppm1 3.858 ppm2 0.884
ASSI {1222} (( resid 122 and name HA )) ( resid 122 and name HE# ) 3.328 1.528 1.528 peak 10714 weight 1.00000E+00 volume 6.57576E+05 ppm1 4.370 ppm2 7.336
ASSI {1223} (( resid 122 and name HB1 )) (( resid 122 and name HN )) 3.824 2.024 2.024 peak 20598 weight 1.00000E+00 volume 1.01475E+05 ppm1 2.787 ppm2 7.838
ASSI {1224} ( resid 123 and name HB# ) (( resid 123 and name HA )) 2.583 0.7825 0.7825 peak 22027 weight 1.00000E+00 volume 3.16085E+06 ppm1 3.465 ppm2 4.827
ASSI {1225} ( resid 124 and name HE# ) (( resid 124 and name HA )) 3.117 1.317 1.317 peak 11707 weight 1.00000E+00 volume 1.93539E+06 ppm1 2.022 ppm2 4.785
ASSI {1226} ( resid 124 and name HE# ) (( resid 99 and name HA )) 3.216 1.416 1.416 peak 11708 weight 1.00000E+00 volume 1.50227E+06 ppm1 2.024 ppm2 5.484
ASSI {1227} ( resid 124 and name HE# ) (( resid 127 and name HN )) 3.315 1.615 2.975 peak 11711 weight 1.00000E+00 volume 1.16400E+06 ppm1 2.024 ppm2 8.122 !2
ASSI {1228} (( resid 124 and name HB1 )) (( resid 127 and name HA )) 3.573 1.773 1.773 peak 13795 weight 1.00000E+00 volume 1.83579E+05 ppm1 2.194 ppm2 4.413
ASSI {1229} (( resid 124 and name HB2 )) (( resid 127 and name HA )) 3.5 1.8 2.37 peak 13797 weight 1.00000E+00 volume 2.24803E+05 ppm1 1.715 ppm2 4.421 !1
ASSI {1230} (( resid 124 and name HB2 )) (( resid 126 and name HN )) 3.466 1.666 1.666 peak 13805 weight 1.00000E+00 volume 2.33108E+05 ppm1 1.715 ppm2 7.607
ASSI {1231} (( resid 124 and name HB1 )) (( resid 126 and name HN )) 3.327 1.527 1.527 peak 13806 weight 1.00000E+00 volume 3.30604E+05 ppm1 2.197 ppm2 7.610
ASSI {1232} (( resid 125 and name HN )) (( resid 124 and name HB2 )) 3.449 1.649 1.649 peak 13807 weight 1.00000E+00 volume 2.43520E+05 ppm1 1.710 ppm2 8.869
ASSI {1233} (( resid 125 and name HN )) (( resid 124 and name HB1 )) 3.294 1.494 1.494 peak 13808 weight 1.00000E+00 volume 3.56526E+05 ppm1 2.193 ppm2 8.877
ASSI {1234} ( resid 124 and name HE# ) (( resid 127 and name HA )) 3.45 1.651 1.651 peak 16370 weight 1.00000E+00 volume 7.91816E+05 ppm1 4.418 ppm2 2.023
ASSI {1235} ( resid 125 and name HG# ) (( resid 124 and name HA )) 2.986 1.186 1.186 peak 16550 weight 1.00000E+00 volume 8.22475E+05 ppm1 1.705 ppm2 4.788
ASSI {1236} (( resid 125 and name HA )) (( resid 124 and name HN )) 3.259 1.559 3.009 peak 19283 weight 1.00000E+00 volume 3.83242E+05 ppm1 4.386 ppm2 6.922 !2
ASSI {1237} (( resid 125 and name HA )) (( resid 124 and name HG2 )) 3.318 1.618 3.108 peak 19912 weight 1.00000E+00 volume 3.34073E+05 ppm1 2.562 ppm2 4.392 !1
ASSI {1238} (( resid 126 and name HN )) (( resid 124 and name HG2 )) 3.551 1.851 2.262 peak 19918 weight 1.00000E+00 volume 1.91777E+05 ppm1 2.561 ppm2 7.597 !1
ASSI {1239} (( resid 125 and name HN )) (( resid 124 and name HG2 )) 3.324 1.524 1.524 peak 19919 weight 1.00000E+00 volume 3.28029E+05 ppm1 2.557 ppm2 8.880
ASSI {1240} (( resid 171 and name HG2 )) (( resid 125 and name HA )) 2.871 1.171 4.861 peak 12450 weight 1.00000E+00 volume 1.15977E+06 ppm1 2.340 ppm2 4.392 !4
ASSI {1241} (( resid 125 and name HA )) (( resid 125 and name HB1 )) 2.746 0.946 0.946 peak 14383 weight 1.00000E+00 volume 1.80278E+06 ppm1 1.842 ppm2 4.388
ASSI {1242} (( resid 125 and name HA )) (( resid 125 and name HB2 )) 2.754 0.954 0.954 peak 14384 weight 1.00000E+00 volume 1.71426E+06 ppm1 1.924 ppm2 4.388
ASSI {1243} (( resid 126 and name HA )) (( resid 125 and name HB2 )) 3.279 1.478 1.478 peak 14387 weight 1.00000E+00 volume 3.66264E+05 ppm1 1.920 ppm2 4.920
ASSI {1244} (( resid 126 and name HA )) (( resid 125 and name HB1 )) 3.377 1.677 2.487 peak 14388 weight 1.00000E+00 volume 2.81558E+05 ppm1 1.851 ppm2 4.922 !1
ASSI {1245} (( resid 125 and name HB1 )) (( resid 126 and name HN )) 3.295 1.495 1.495 peak 14391 weight 1.00000E+00 volume 3.60539E+05 ppm1 1.850 ppm2 7.611
ASSI {1246} (( resid 125 and name HN )) (( resid 125 and name HB1 )) 3.093 1.293 1.293 peak 14394 weight 1.00000E+00 volume 5.88780E+05 ppm1 1.845 ppm2 8.870
ASSI {1247} (( resid 125 and name HA )) ( resid 125 and name HD# ) 2.912 1.212 1.762 peak 16252 weight 1.00000E+00 volume 1.12744E+06 ppm1 3.235 ppm2 4.383 !1
ASSI {1248} (( resid 125 and name HA )) ( resid 125 and name HG# ) 2.607 0.807 0.807 peak 16547 weight 1.00000E+00 volume 2.89831E+06 ppm1 1.709 ppm2 4.389
ASSI {1249} ( resid 125 and name HG# ) (( resid 126 and name HN )) 3.171 1.371 1.371 peak 16552 weight 1.00000E+00 volume 5.00411E+05 ppm1 1.708 ppm2 7.614
ASSI {1250} (( resid 125 and name HN )) ( resid 125 and name HG# ) 2.95 1.15 1.15 peak 16555 weight 1.00000E+00 volume 9.23597E+05 ppm1 1.702 ppm2 8.873
ASSI {1251} (( resid 125 and name HA )) (( resid 125 and name HE )) 3.257 1.457 1.457 peak 19285 weight 1.00000E+00 volume 3.69419E+05 ppm1 4.387 ppm2 7.270
ASSI {1252} (( resid 125 and name HA )) (( resid 171 and name HE21)) 2.983 1.283 1.753 peak 19287 weight 1.00000E+00 volume 8.31113E+05 ppm1 4.386 ppm2 7.712 !1
ASSI {1253} ( resid 127 and name HG2#) (( resid 126 and name HN )) 3.675 1.975 3.094 peak 10763 weight 1.00000E+00 volume 4.94034E+05 ppm1 1.007 ppm2 7.613 !2
ASSI {1254} (( resid 169 and name HA )) (( resid 126 and name HB2 )) 3.231 1.431 1.431 peak 11085 weight 1.00000E+00 volume 4.09695E+05 ppm1 4.485 ppm2 2.121
ASSI {1255} (( resid 169 and name HA )) (( resid 126 and name HB1 )) 3.266 1.466 1.466 peak 11086 weight 1.00000E+00 volume 3.85274E+05 ppm1 4.483 ppm2 1.999
ASSI {1256} ( resid 126 and name HG# ) (( resid 168 and name HA )) 3.439 1.739 3.949 peak 15772 weight 1.00000E+00 volume 2.57730E+05 ppm1 4.591 ppm2 2.193 !3
ASSI {1257} (( resid 168 and name HA )) (( resid 126 and name HB1 )) 3.266 1.566 2.806 peak 15773 weight 1.00000E+00 volume 3.91616E+05 ppm1 4.594 ppm2 2.002 !2
ASSI {1258} (( resid 168 and name HA )) (( resid 126 and name HA )) 3.279 1.579 2.699 peak 15782 weight 1.00000E+00 volume 3.84412E+05 ppm1 4.598 ppm2 4.902 !2
ASSI {1259} (( resid 127 and name HA )) (( resid 126 and name HA )) 3.59 1.79 1.79 peak 16381 weight 1.00000E+00 volume 1.84485E+05 ppm1 4.423 ppm2 4.916
ASSI {1260} (( resid 126 and name HA )) (( resid 127 and name HB )) 3.612 1.812 1.812 peak 17559 weight 1.00000E+00 volume 1.72964E+05 ppm1 1.495 ppm2 4.903
ASSI {1261} (( resid 126 and name HA )) ( resid 127 and name HG2#) 3.395 1.695 2.855 peak 18190 weight 1.00000E+00 volume 9.04434E+05 ppm1 1.006 ppm2 4.904 !2
ASSI {1262} (( resid 127 and name HG12)) (( resid 126 and name HA )) 3.252 1.552 2.152 peak 18297 weight 1.00000E+00 volume 4.12344E+05 ppm1 4.909 ppm2 1.280 !1
ASSI {1263} ( resid 127 and name HD1#) (( resid 126 and name HA )) 4.21 2.409 2.409 peak 18302 weight 1.00000E+00 volume 1.52416E+05 ppm1 4.912 ppm2 0.335
ASSI {1264} (( resid 126 and name HA )) (( resid 128 and name HE1 )) 3.247 1.446 1.446 peak 18306 weight 1.00000E+00 volume 3.79784E+05 ppm1 4.917 ppm2 8.594
ASSI {1265} (( resid 126 and name HN )) (( resid 126 and name HB2 )) 3.454 1.654 1.654 peak 19564 weight 1.00000E+00 volume 2.37720E+05 ppm1 2.114 ppm2 7.601
ASSI {1266} (( resid 126 and name HN )) (( resid 126 and name HB1 )) 3.716 1.917 1.917 peak 19565 weight 1.00000E+00 volume 1.35185E+05 ppm1 1.989 ppm2 7.608
ASSI {1267} (( resid 126 and name HA )) (( resid 169 and name HA )) 2.684 0.884 0.884 peak 23423 weight 1.00000E+00 volume 2.08288E+06 ppm1 4.917 ppm2 4.497
ASSI {1268} ( resid 127 and name HG2#) (( resid 129 and name HN )) 3.129 1.329 1.329 peak 10765 weight 1.00000E+00 volume 1.65361E+06 ppm1 1.004 ppm2 8.010
ASSI {1269} (( resid 127 and name HG12)) (( resid 170 and name HN )) 3.3 1.5 1.5 peak 11412 weight 1.00000E+00 volume 3.65458E+05 ppm1 1.291 ppm2 7.300
ASSI {1270} (( resid 127 and name HG12)) (( resid 127 and name HN )) 3.444 1.643 1.643 peak 11413 weight 1.00000E+00 volume 2.49946E+05 ppm1 1.285 ppm2 8.123
ASSI {1271} (( resid 127 and name HG11)) (( resid 160 and name HA )) 3.075 1.375 5.765 peak 12492 weight 1.00000E+00 volume 6.67875E+05 ppm1 1.063 ppm2 0.839 !2
ASSI {1272} (( resid 127 and name HG12)) (( resid 160 and name HA )) 3.27 1.57 5.11 peak 12494 weight 1.00000E+00 volume 4.12657E+05 ppm1 1.053 ppm2 1.289 !2
ASSI {1273} (( resid 127 and name HA )) (( resid 168 and name HA )) 3.272 1.572 2.452 peak 15764 weight 1.00000E+00 volume 3.66453E+05 ppm1 4.598 ppm2 4.407 !1
ASSI {1274} (( resid 170 and name HA )) (( resid 127 and name HN )) 3.542 1.842 2.932 peak 15866 weight 1.00000E+00 volume 2.04243E+05 ppm1 4.480 ppm2 8.115 !2
ASSI {1275} (( resid 127 and name HA )) (( resid 128 and name HB2 )) 3.604 1.804 1.804 peak 16366 weight 1.00000E+00 volume 1.70125E+05 ppm1 4.416 ppm2 3.150
ASSI {1276} (( resid 127 and name HA )) (( resid 128 and name HB1 )) 3.428 1.728 2.408 peak 16367 weight 1.00000E+00 volume 2.52946E+05 ppm1 4.423 ppm2 2.424 !1
ASSI {1277} (( resid 168 and name HB1 )) (( resid 127 and name HA )) 3.034 1.334 2.344 peak 16375 weight 1.00000E+00 volume 6.84627E+05 ppm1 4.419 ppm2 1.223 !1
ASSI {1278} (( resid 127 and name HA )) ( resid 139 and name HE# ) 4.091 2.292 2.292 peak 16383 weight 1.00000E+00 volume 1.38769E+05 ppm1 4.424 ppm2 5.473
ASSI {1279} (( resid 127 and name HA )) (( resid 128 and name HD2 )) 3.448 1.748 2.828 peak 16384 weight 1.00000E+00 volume 2.55776E+05 ppm1 4.415 ppm2 7.254 !1
ASSI {1280} (( resid 127 and name HA )) (( resid 127 and name HN )) 3.111 1.311 1.311 peak 16386 weight 1.00000E+00 volume 5.52644E+05 ppm1 4.416 ppm2 8.137
ASSI {1281} (( resid 127 and name HB )) (( resid 129 and name HN )) 3.402 1.603 1.603 peak 17565 weight 1.00000E+00 volume 2.70680E+05 ppm1 1.492 ppm2 7.997
ASSI {1282} (( resid 127 and name HB )) (( resid 99 and name HN )) 3.339 1.639 2.919 peak 17566 weight 1.00000E+00 volume 3.21759E+05 ppm1 1.496 ppm2 8.108 !1
ASSI {1283} (( resid 127 and name HA )) ( resid 127 and name HG2#) 2.96 1.16 1.16 peak 18187 weight 1.00000E+00 volume 2.85924E+06 ppm1 1.008 ppm2 4.405
ASSI {1284} (( resid 168 and name HA )) ( resid 127 and name HG2#) 3.4 1.6 1.6 peak 18189 weight 1.00000E+00 volume 9.17988E+05 ppm1 1.011 ppm2 4.584
ASSI {1285} (( resid 168 and name HB2 )) (( resid 127 and name HA )) 3.373 1.573 1.573 peak 18331 weight 1.00000E+00 volume 3.03601E+05 ppm1 1.665 ppm2 4.414
ASSI {1286} (( resid 168 and name HB1 )) (( resid 127 and name HN )) 3.707 1.907 1.907 peak 18347 weight 1.00000E+00 volume 1.24783E+05 ppm1 1.218 ppm2 8.131
ASSI {1287} (( resid 168 and name HB2 )) (( resid 127 and name HN )) 3.386 1.586 1.586 peak 18348 weight 1.00000E+00 volume 2.82475E+05 ppm1 1.674 ppm2 8.118
ASSI {1288} (( resid 160 and name HD1 )) (( resid 127 and name HN )) 4.019 2.319 4.92 peak 18524 weight 1.00000E+00 volume 7.83813E+04 ppm1 3.425 ppm2 8.133 !3
ASSI {1289} ( resid 127 and name HD1#) (( resid 99 and name HA )) 4.42 2.62 2.62 peak 20235 weight 1.00000E+00 volume 1.10717E+05 ppm1 5.508 ppm2 0.344
ASSI {1290} ( resid 127 and name HD1#) (( resid 127 and name HA )) 3.315 1.515 1.515 peak 20920 weight 1.00000E+00 volume 1.09414E+06 ppm1 0.346 ppm2 4.410
ASSI {1291} ( resid 127 and name HD1#) (( resid 168 and name HA )) 4.058 2.258 2.258 peak 20921 weight 1.00000E+00 volume 2.18959E+05 ppm1 0.347 ppm2 4.599
ASSI {1292} (( resid 168 and name HA )) (( resid 127 and name HN )) 3.612 1.812 1.812 peak 22603 weight 1.00000E+00 volume 1.64442E+05 ppm1 4.597 ppm2 8.104
ASSI {1293} (( resid 127 and name HA )) (( resid 98 and name HA )) 3.498 1.798 2.549 peak 22795 weight 1.00000E+00 volume 2.39799E+05 ppm1 4.426 ppm2 4.765 !1
ASSI {1294} ( resid 127 and name HG2#) (( resid 130 and name HA )) 4.165 2.365 2.365 peak 23377 weight 1.00000E+00 volume 1.77813E+05 ppm1 0.998 ppm2 5.806
ASSI {1295} (( resid 128 and name HA )) (( resid 160 and name HA )) 3.692 1.893 1.893 peak 12503 weight 1.00000E+00 volume 1.44834E+05 ppm1 1.057 ppm2 4.727
ASSI {1296} (( resid 128 and name HA )) (( resid 160 and name HB2 )) 3.823 2.023 2.023 peak 12745 weight 1.00000E+00 volume 1.10730E+05 ppm1 1.022 ppm2 4.730
ASSI {1297} (( resid 159 and name HA )) (( resid 128 and name HB1 )) 3.559 1.759 1.759 peak 13232 weight 1.00000E+00 volume 1.94261E+05 ppm1 2.447 ppm2 5.262
ASSI {1298} (( resid 159 and name HA )) (( resid 128 and name HB2 )) 3.824 2.024 2.024 peak 13233 weight 1.00000E+00 volume 1.08185E+05 ppm1 3.144 ppm2 5.275
ASSI {1299} (( resid 128 and name HA )) (( resid 160 and name HG2 )) 3.113 1.413 2.543 peak 13259 weight 1.00000E+00 volume 5.72180E+05 ppm1 1.743 ppm2 4.749 !2
ASSI {1300} (( resid 128 and name HA )) (( resid 168 and name HA )) 3.176 1.376 1.376 peak 15763 weight 1.00000E+00 volume 5.29285E+05 ppm1 4.595 ppm2 4.725
ASSI {1301} (( resid 129 and name HA )) (( resid 128 and name HB1 )) 3.681 1.881 1.881 peak 18358 weight 1.00000E+00 volume 1.48380E+05 ppm1 4.631 ppm2 2.430
ASSI {1302} (( resid 160 and name HD1 )) (( resid 128 and name HA )) 3.333 1.534 1.534 peak 18511 weight 1.00000E+00 volume 3.50458E+05 ppm1 3.409 ppm2 4.743
ASSI {1303} (( resid 160 and name HD2 )) (( resid 128 and name HA )) 3.424 1.624 1.624 peak 18513 weight 1.00000E+00 volume 2.66869E+05 ppm1 4.090 ppm2 4.741
ASSI {1304} (( resid 128 and name HA )) (( resid 128 and name HB1 )) 3.251 1.451 1.451 peak 20992 weight 1.00000E+00 volume 3.98671E+05 ppm1 4.732 ppm2 2.439
ASSI {1305} (( resid 128 and name HA )) (( resid 168 and name HG2 )) 3.006 1.306 1.946 peak 20993 weight 1.00000E+00 volume 8.09050E+05 ppm1 4.726 ppm2 1.712 !1
ASSI {1306} (( resid 128 and name HA )) (( resid 168 and name HD1 )) 3.225 1.525 2.725 peak 24305 weight 1.00000E+00 volume 4.35776E+05 ppm1 3.663 ppm2 4.727 !2
ASSI {1307} (( resid 159 and name HA )) (( resid 129 and name HB2 )) 3.445 1.745 2.675 peak 14014 weight 1.00000E+00 volume 2.53888E+05 ppm1 5.274 ppm2 4.282 !2
ASSI {1308} (( resid 159 and name HA )) (( resid 129 and name HB1 )) 3.217 1.517 3.377 peak 15056 weight 1.00000E+00 volume 4.23761E+05 ppm1 5.287 ppm2 4.491 !2
ASSI {1309} (( resid 129 and name HA )) (( resid 129 and name HB2 )) 2.97 1.169 1.169 peak 18352 weight 1.00000E+00 volume 8.99856E+05 ppm1 4.626 ppm2 4.275
ASSI {1310} (( resid 129 and name HA )) (( resid 157 and name HB1 )) 3.429 1.729 2.19 peak 18356 weight 1.00000E+00 volume 2.60428E+05 ppm1 4.635 ppm2 3.172 !1
ASSI {1311} (( resid 129 and name HA )) (( resid 130 and name HN )) 3.358 1.558 1.558 peak 18366 weight 1.00000E+00 volume 3.14542E+05 ppm1 4.630 ppm2 9.951
ASSI {1312} (( resid 97 and name HB1 )) (( resid 130 and name HA )) 3.846 2.046 2.046 peak 12749 weight 1.00000E+00 volume 1.03017E+05 ppm1 1.497 ppm2 5.815
ASSI {1313} (( resid 130 and name HB2 )) (( resid 131 and name HA )) 3.813 2.113 2.533 peak 13331 weight 1.00000E+00 volume 1.18718E+05 ppm1 3.042 ppm2 5.248 !1
ASSI {1314} (( resid 130 and name HB2 )) (( resid 130 and name HA )) 2.865 1.065 1.065 peak 13334 weight 1.00000E+00 volume 1.25120E+06 ppm1 3.045 ppm2 5.801
ASSI {1315} (( resid 130 and name HA )) (( resid 98 and name HA )) 3.115 1.315 1.315 peak 13646 weight 1.00000E+00 volume 5.96638E+05 ppm1 5.810 ppm2 4.753
ASSI {1316} (( resid 97 and name HB2 )) (( resid 130 and name HA )) 3.631 1.831 1.831 peak 13651 weight 1.00000E+00 volume 1.57760E+05 ppm1 5.819 ppm2 2.011
ASSI {1317} (( resid 163 and name HE3 )) (( resid 130 and name HA )) 3.024 1.324 4.624 peak 13661 weight 1.00000E+00 volume 7.72460E+05 ppm1 5.813 ppm2 7.110 !3
ASSI {1318} (( resid 130 and name HN )) (( resid 158 and name HA )) 4.002 2.202 2.202 peak 19538 weight 1.00000E+00 volume 7.42993E+04 ppm1 3.381 ppm2 9.950
ASSI {1319} (( resid 130 and name HB1 )) (( resid 130 and name HA )) 3.017 1.217 1.217 peak 19750 weight 1.00000E+00 volume 7.94638E+05 ppm1 2.818 ppm2 5.805
ASSI {1320} (( resid 130 and name HB1 )) (( resid 130 and name HN )) 3.861 2.061 2.061 peak 19758 weight 1.00000E+00 volume 1.04546E+05 ppm1 2.813 ppm2 9.942
ASSI {1321} (( resid 98 and name HB )) (( resid 130 and name HA )) 3.774 1.974 1.974 peak 20986 weight 1.00000E+00 volume 1.20818E+05 ppm1 1.696 ppm2 5.807
ASSI {1322} (( resid 130 and name HB1 )) (( resid 98 and name HA )) 3.192 1.392 1.392 peak 23881 weight 1.00000E+00 volume 4.88902E+05 ppm1 2.820 ppm2 4.762
ASSI {1323} (( resid 130 and name HB1 )) (( resid 131 and name HA )) 4.083 2.283 2.283 peak 23882 weight 1.00000E+00 volume 6.48282E+04 ppm1 2.821 ppm2 5.266
ASSI {1324} (( resid 99 and name HA )) (( resid 130 and name HA )) 3.224 1.524 2.295 peak 24064 weight 1.00000E+00 volume 4.44174E+05 ppm1 5.490 ppm2 5.791 !1
ASSI {1325} (( resid 132 and name HA )) (( resid 131 and name HB2 )) 3.44 1.74 2.17 peak 12226 weight 1.00000E+00 volume 2.38247E+05 ppm1 1.875 ppm2 4.141 !1
ASSI {1326} (( resid 132 and name HA )) (( resid 131 and name HA )) 3.059 1.359 2.36 peak 16274 weight 1.00000E+00 volume 7.15127E+05 ppm1 4.151 ppm2 5.236 !2
ASSI {1327} (( resid 156 and name HG1 )) (( resid 131 and name HA )) 3.671 1.872 1.872 peak 18653 weight 1.00000E+00 volume 1.66667E+05 ppm1 2.445 ppm2 5.258
ASSI {1328} ( resid 131 and name HG# ) (( resid 157 and name HA )) 3.516 1.816 3.406 peak 23614 weight 1.00000E+00 volume 2.10779E+05 ppm1 1.532 ppm2 4.652 !2
ASSI {1329} (( resid 132 and name HA )) (( resid 95 and name HD2 )) 3.2 1.5 4.611 peak 12541 weight 1.00000E+00 volume 4.19196E+05 ppm1 1.530 ppm2 4.159 !3
ASSI {1330} (( resid 95 and name HA )) (( resid 132 and name HA )) 3.606 1.906 4.216 peak 16273 weight 1.00000E+00 volume 1.64293E+05 ppm1 4.158 ppm2 5.017 !2
ASSI {1331} (( resid 133 and name HA )) (( resid 133 and name HB2 )) 2.83 1.03 1.03 peak 12222 weight 1.00000E+00 volume 1.34959E+06 ppm1 4.162 ppm2 1.338
ASSI {1332} (( resid 133 and name HA )) ( resid 133 and name HD# ) 2.83 1.03 1.03 peak 12223 weight 1.00000E+00 volume 4.11419E+06 ppm1 4.163 ppm2 0.737
ASSI {1333} (( resid 133 and name HB2 )) (( resid 156 and name HA )) 3.686 1.986 2.486 peak 14219 weight 1.00000E+00 volume 1.53721E+05 ppm1 1.345 ppm2 3.957 !1
ASSI {1334} (( resid 133 and name HA )) (( resid 95 and name HB1 )) 3.802 2.102 2.872 peak 15359 weight 1.00000E+00 volume 1.08919E+05 ppm1 1.556 ppm2 4.185 !1
ASSI {1335} ( resid 133 and name HD# ) (( resid 134 and name HA )) 3.474 1.674 1.674 peak 16111 weight 1.00000E+00 volume 6.93634E+05 ppm1 4.615 ppm2 0.754
ASSI {1336} ( resid 133 and name HD# ) (( resid 156 and name HA )) 3.974 2.174 2.174 peak 18669 weight 1.00000E+00 volume 2.64894E+05 ppm1 0.753 ppm2 3.956
ASSI {1337} (( resid 95 and name HA )) ( resid 133 and name HD# ) 3.758 2.058 3.088 peak 18672 weight 1.00000E+00 volume 3.95905E+05 ppm1 0.751 ppm2 4.989 !2
ASSI {1338} ( resid 133 and name HD# ) (( resid 97 and name HA )) 3.826 2.126 3.266 peak 18674 weight 1.00000E+00 volume 3.47238E+05 ppm1 0.750 ppm2 5.157 !2
ASSI {1339} ( resid 133 and name HD# ) (( resid 157 and name HN )) 4.041 2.241 2.241 peak 18681 weight 1.00000E+00 volume 2.13678E+05 ppm1 0.752 ppm2 8.157
ASSI {1340} (( resid 133 and name HG )) (( resid 156 and name HA )) 3.193 1.493 1.963 peak 20974 weight 1.00000E+00 volume 4.57679E+05 ppm1 1.526 ppm2 3.965 !1
ASSI {1341} (( resid 134 and name HA )) (( resid 95 and name HB2 )) 2.95 1.25 4.73 peak 12258 weight 1.00000E+00 volume 9.13276E+05 ppm1 4.630 ppm2 2.080 !2
ASSI {1342} (( resid 134 and name HB2 )) (( resid 134 and name HA )) 2.997 1.197 1.197 peak 12881 weight 1.00000E+00 volume 8.15328E+05 ppm1 1.591 ppm2 4.624
ASSI {1343} (( resid 134 and name HB1 )) (( resid 134 and name HA )) 2.872 1.072 1.072 peak 12883 weight 1.00000E+00 volume 1.18659E+06 ppm1 1.892 ppm2 4.619
ASSI {1344} (( resid 95 and name HA )) (( resid 134 and name HB2 )) 3.665 1.965 2.345 peak 12885 weight 1.00000E+00 volume 1.42840E+05 ppm1 1.596 ppm2 4.984 !1
ASSI {1345} (( resid 134 and name HB2 )) (( resid 95 and name HN )) 3.387 1.587 1.587 peak 12890 weight 1.00000E+00 volume 2.84779E+05 ppm1 1.594 ppm2 9.121
ASSI {1346} (( resid 134 and name HG1 )) (( resid 93 and name HA )) 3.358 1.658 2.078 peak 14669 weight 1.00000E+00 volume 2.73531E+05 ppm1 2.177 ppm2 4.463 !1
ASSI {1347} (( resid 134 and name HG2 )) (( resid 93 and name HA )) 3.249 1.549 3.279 peak 14670 weight 1.00000E+00 volume 3.80701E+05 ppm1 2.144 ppm2 4.462 !2
ASSI {1348} (( resid 134 and name HA )) (( resid 134 and name HG1 )) 3.046 1.246 1.246 peak 14671 weight 1.00000E+00 volume 6.82206E+05 ppm1 2.181 ppm2 4.630
ASSI {1349} (( resid 134 and name HG1 )) (( resid 94 and name HN )) 3.753 1.954 1.954 peak 14675 weight 1.00000E+00 volume 1.10108E+05 ppm1 2.178 ppm2 8.362
ASSI {1350} (( resid 134 and name HG2 )) (( resid 94 and name HN )) 3.558 1.758 1.758 peak 14676 weight 1.00000E+00 volume 1.81303E+05 ppm1 2.148 ppm2 8.361
ASSI {1351} (( resid 134 and name HG1 )) (( resid 135 and name HN )) 3.582 1.782 1.782 peak 14677 weight 1.00000E+00 volume 1.73626E+05 ppm1 2.174 ppm2 8.982
ASSI {1352} (( resid 134 and name HG2 )) (( resid 135 and name HN )) 3.406 1.706 2.146 peak 14678 weight 1.00000E+00 volume 2.62291E+05 ppm1 2.145 ppm2 8.982 !1
ASSI {1353} (( resid 95 and name HN )) (( resid 134 and name HG1 )) 3.601 1.801 1.801 peak 14679 weight 1.00000E+00 volume 1.56431E+05 ppm1 2.179 ppm2 9.106
ASSI {1354} (( resid 95 and name HN )) (( resid 134 and name HG2 )) 3.463 1.663 1.663 peak 14680 weight 1.00000E+00 volume 2.25430E+05 ppm1 2.145 ppm2 9.106
ASSI {1355} (( resid 134 and name HB2 )) (( resid 93 and name HA )) 3.308 1.608 3.688 peak 14881 weight 1.00000E+00 volume 3.71208E+05 ppm1 4.480 ppm2 1.581 !2
ASSI {1356} (( resid 134 and name HA )) (( resid 89 and name HB2 )) 2.9 1.2 2.46 peak 14911 weight 1.00000E+00 volume 1.06763E+06 ppm1 2.275 ppm2 4.638 !2
ASSI {1357} (( resid 134 and name HA )) (( resid 94 and name HA )) 2.966 1.266 2.497 peak 16097 weight 1.00000E+00 volume 8.45320E+05 ppm1 4.624 ppm2 4.469 !2
ASSI {1358} (( resid 134 and name HA )) (( resid 92 and name HA2 )) 3.147 1.447 4.297 peak 16099 weight 1.00000E+00 volume 5.29801E+05 ppm1 4.627 ppm2 3.924 !1
ASSI {1359} (( resid 137 and name HB1 )) (( resid 134 and name HA )) 3.24 1.54 4.94 peak 16102 weight 1.00000E+00 volume 3.92653E+05 ppm1 4.624 ppm2 3.076 !2
ASSI {1360} (( resid 134 and name HA )) (( resid 94 and name HB1 )) 3.39 1.69 5.79 peak 16103 weight 1.00000E+00 volume 2.73584E+05 ppm1 4.624 ppm2 2.769 !3
ASSI {1361} (( resid 134 and name HA )) (( resid 134 and name HG2 )) 2.809 1.009 1.009 peak 16105 weight 1.00000E+00 volume 1.45258E+06 ppm1 4.623 ppm2 2.142
ASSI {1362} (( resid 134 and name HA )) (( resid 135 and name HN )) 2.899 1.099 1.099 peak 16113 weight 1.00000E+00 volume 1.07532E+06 ppm1 4.622 ppm2 8.969
ASSI {1363} (( resid 95 and name HN )) (( resid 134 and name HA )) 2.939 1.239 2.159 peak 16114 weight 1.00000E+00 volume 9.48141E+05 ppm1 4.625 ppm2 9.113 !1
ASSI {1364} (( resid 134 and name HG1 )) (( resid 94 and name HA )) 2.949 1.149 1.149 peak 20287 weight 1.00000E+00 volume 8.88927E+05 ppm1 4.500 ppm2 2.168
ASSI {1365} (( resid 134 and name HB1 )) (( resid 95 and name HN )) 3.313 1.513 1.513 peak 21686 weight 1.00000E+00 volume 3.49492E+05 ppm1 1.896 ppm2 9.135
ASSI {1366} (( resid 88 and name HA )) (( resid 135 and name HA1 )) 3.906 2.106 2.106 peak 19587 weight 1.00000E+00 volume 8.88745E+04 ppm1 4.544 ppm2 3.258
ASSI {1367} ( resid 151 and name HD# ) (( resid 136 and name HA )) 4.035 2.335 2.825 peak 10574 weight 1.00000E+00 volume 1.97158E+05 ppm1 0.759 ppm2 4.785 !1
ASSI {1368} (( resid 85 and name HA )) ( resid 136 and name HG1#) 3.639 1.939 4.359 peak 11588 weight 1.00000E+00 volume 5.21271E+05 ppm1 0.979 ppm2 3.214 !2
ASSI {1369} (( resid 136 and name HB )) (( resid 89 and name HA )) 3.377 1.677 2.157 peak 16818 weight 1.00000E+00 volume 2.93659E+05 ppm1 1.799 ppm2 4.511 !1
ASSI {1370} (( resid 136 and name HB )) (( resid 176 and name HA )) 3.649 1.949 3.439 peak 16819 weight 1.00000E+00 volume 1.61770E+05 ppm1 1.797 ppm2 4.043 !2
ASSI {1371} (( resid 89 and name HG2 )) (( resid 136 and name HA )) 3.214 1.514 4.924 peak 17169 weight 1.00000E+00 volume 4.40128E+05 ppm1 1.805 ppm2 4.776 !3
ASSI {1372} ( resid 176 and name HD1#) (( resid 136 and name HA )) 3.987 2.187 2.187 peak 17450 weight 1.00000E+00 volume 2.19168E+05 ppm1 0.660 ppm2 4.770
ASSI {1373} (( resid 88 and name HA )) ( resid 136 and name HG1#) 3.327 1.527 1.527 peak 19596 weight 1.00000E+00 volume 1.05220E+06 ppm1 4.540 ppm2 0.962
ASSI {1374} (( resid 137 and name HB2 )) (( resid 136 and name HA )) 3.389 1.689 2.68 peak 21435 weight 1.00000E+00 volume 2.79642E+05 ppm1 2.598 ppm2 4.786 !1
ASSI {1375} (( resid 138 and name HG11)) (( resid 137 and name HA )) 3.421 1.621 1.621 peak 10549 weight 1.00000E+00 volume 2.66025E+05 ppm1 1.484 ppm2 5.311
ASSI {1376} (( resid 176 and name HG11)) (( resid 137 and name HA )) 3.454 1.654 1.654 peak 11568 weight 1.00000E+00 volume 2.28448E+05 ppm1 0.890 ppm2 5.318
ASSI {1377} (( resid 137 and name HB1 )) (( resid 137 and name HA )) 3.165 1.365 1.365 peak 12142 weight 1.00000E+00 volume 5.11345E+05 ppm1 3.061 ppm2 5.327
ASSI {1378} (( resid 137 and name HB1 )) (( resid 138 and name HN )) 3.441 1.64 1.64 peak 12154 weight 1.00000E+00 volume 2.42094E+05 ppm1 3.063 ppm2 9.454
ASSI {1379} (( resid 137 and name HB2 )) (( resid 138 and name HN )) 3.413 1.614 1.614 peak 12155 weight 1.00000E+00 volume 2.63668E+05 ppm1 2.598 ppm2 9.457
ASSI {1380} (( resid 137 and name HB1 )) (( resid 175 and name HA )) 3.72 2.02 3.84 peak 13624 weight 1.00000E+00 volume 1.34682E+05 ppm1 3.564 ppm2 3.071 !3
ASSI {1381} (( resid 137 and name HE3 )) (( resid 175 and name HA )) 3.616 1.916 2.506 peak 13636 weight 1.00000E+00 volume 1.77451E+05 ppm1 3.562 ppm2 7.319 !1
OR {1381} (( resid 137 and name HZ3 )) (( resid 175 and name HA ))
ASSI {1382} ( resid 176 and name HD1#) (( resid 137 and name HA )) 4.051 2.251 2.251 peak 17452 weight 1.00000E+00 volume 2.21649E+05 ppm1 0.654 ppm2 5.321
ASSI {1383} ( resid 138 and name HG2#) (( resid 137 and name HN )) 4.028 2.328 3.208 peak 19724 weight 1.00000E+00 volume 2.32913E+05 ppm1 0.316 ppm2 7.916 !1
ASSI {1384} (( resid 137 and name HD1 )) (( resid 151 and name HA )) 3.567 1.867 3.498 peak 20602 weight 1.00000E+00 volume 1.82212E+05 ppm1 4.582 ppm2 6.900 !3
ASSI {1385} (( resid 137 and name HB2 )) (( resid 137 and name HA )) 3.153 1.353 1.353 peak 20710 weight 1.00000E+00 volume 5.17391E+05 ppm1 5.332 ppm2 2.581
ASSI {1386} (( resid 176 and name HB )) (( resid 137 and name HA )) 3.235 1.535 2.115 peak 20711 weight 1.00000E+00 volume 4.11298E+05 ppm1 5.329 ppm2 1.616 !1
ASSI {1387} (( resid 176 and name HG12)) (( resid 137 and name HA )) 3.415 1.715 2.305 peak 20712 weight 1.00000E+00 volume 2.57174E+05 ppm1 5.336 ppm2 1.392 !1
ASSI {1388} (( resid 137 and name HE3 )) (( resid 137 and name HA )) 3.495 1.695 1.695 peak 20719 weight 1.00000E+00 volume 2.05278E+05 ppm1 5.322 ppm2 7.306
OR {1388} (( resid 137 and name HZ3 )) (( resid 137 and name HA ))
ASSI {1389} (( resid 138 and name HN )) (( resid 137 and name HA )) 3.107 1.307 1.307 peak 20721 weight 1.00000E+00 volume 5.89015E+05 ppm1 5.329 ppm2 9.459
ASSI {1390} ( resid 138 and name HD1#) (( resid 137 and name HA )) 4.128 2.328 2.328 peak 20743 weight 1.00000E+00 volume 1.93539E+05 ppm1 0.778 ppm2 5.305
ASSI {1391} (( resid 138 and name HG11)) (( resid 176 and name HA )) 2.848 1.148 2.608 peak 10547 weight 1.00000E+00 volume 1.28472E+06 ppm1 1.487 ppm2 4.054 !2
ASSI {1392} (( resid 138 and name HG11)) (( resid 151 and name HA )) 2.878 1.178 3.558 peak 10548 weight 1.00000E+00 volume 1.18390E+06 ppm1 1.474 ppm2 4.585 !2
ASSI {1393} (( resid 138 and name HG11)) (( resid 174 and name HN )) 3.763 2.063 2.503 peak 10557 weight 1.00000E+00 volume 1.23704E+05 ppm1 1.483 ppm2 9.532 !1
ASSI {1394} (( resid 174 and name HB2 )) (( resid 138 and name HN )) 3.732 2.032 4.172 peak 15434 weight 1.00000E+00 volume 1.35574E+05 ppm1 1.667 ppm2 9.450 !3
ASSI {1395} (( resid 174 and name HB1 )) (( resid 138 and name HN )) 3.707 2.007 4.777 peak 15435 weight 1.00000E+00 volume 1.35131E+05 ppm1 1.732 ppm2 9.455 !3
ASSI {1396} (( resid 138 and name HG11)) (( resid 48 and name HA )) 3.623 1.923 5.323 peak 15934 weight 1.00000E+00 volume 1.67356E+05 ppm1 5.188 ppm2 1.472 !3
ASSI {1397} (( resid 148 and name HA )) ( resid 138 and name HG2#) 4.485 2.785 4.195 peak 19711 weight 1.00000E+00 volume 9.46894E+04 ppm1 0.329 ppm2 4.080 !2
ASSI {1398} ( resid 138 and name HG2#) (( resid 60 and name HA )) 3.863 2.163 2.843 peak 19713 weight 1.00000E+00 volume 3.18854E+05 ppm1 0.322 ppm2 4.628 !1
ASSI {1399} ( resid 138 and name HG2#) (( resid 146 and name HA )) 3.207 1.507 3.947 peak 19714 weight 1.00000E+00 volume 1.42947E+06 ppm1 0.320 ppm2 4.864 !3
ASSI {1400} ( resid 138 and name HG2#) (( resid 61 and name HA )) 3.263 1.563 3.653 peak 19715 weight 1.00000E+00 volume 1.23174E+06 ppm1 0.322 ppm2 4.961 !2
ASSI {1401} ( resid 138 and name HG2#) (( resid 174 and name HA )) 4.135 2.335 2.335 peak 19716 weight 1.00000E+00 volume 1.79491E+05 ppm1 0.317 ppm2 5.268
ASSI {1402} ( resid 138 and name HG2#) (( resid 139 and name HA )) 4.068 2.268 2.268 peak 19717 weight 1.00000E+00 volume 2.70819E+05 ppm1 0.318 ppm2 5.455
OR {1402} ( resid 138 and name HG2#) ( resid 139 and name HE# )
ASSI {1403} ( resid 138 and name HG2#) (( resid 140 and name HA )) 4.048 2.248 2.248 peak 19718 weight 1.00000E+00 volume 2.21993E+05 ppm1 0.321 ppm2 5.780
ASSI {1404} ( resid 138 and name HG2#) (( resid 173 and name HA )) 3.942 2.142 2.142 peak 19720 weight 1.00000E+00 volume 2.74314E+05 ppm1 0.322 ppm2 6.349
ASSI {1405} ( resid 138 and name HG2#) (( resid 138 and name HN )) 3.596 1.796 1.796 peak 19730 weight 1.00000E+00 volume 5.58308E+05 ppm1 0.320 ppm2 9.448
ASSI {1406} (( resid 138 and name HG11)) (( resid 61 and name HA )) 3.29 1.59 3.97 peak 20655 weight 1.00000E+00 volume 3.53351E+05 ppm1 4.971 ppm2 1.495 !3
ASSI {1407} (( resid 176 and name HA )) ( resid 138 and name HD1#) 3.806 2.006 2.006 peak 20739 weight 1.00000E+00 volume 3.59100E+05 ppm1 0.790 ppm2 4.046
ASSI {1408} ( resid 138 and name HD1#) (( resid 60 and name HA )) 4.14 2.34 2.34 peak 20740 weight 1.00000E+00 volume 1.91834E+05 ppm1 0.791 ppm2 4.647
ASSI {1409} ( resid 138 and name HD1#) (( resid 173 and name HA )) 3.867 2.167 2.587 peak 20744 weight 1.00000E+00 volume 3.17097E+05 ppm1 0.787 ppm2 6.372 !1
ASSI {1410} ( resid 138 and name HD1#) (( resid 138 and name HN )) 3.615 1.815 1.815 peak 20749 weight 1.00000E+00 volume 5.52199E+05 ppm1 0.786 ppm2 9.447
ASSI {1411} ( resid 138 and name HD1#) (( resid 174 and name HN )) 3.689 1.889 1.889 peak 20750 weight 1.00000E+00 volume 4.65772E+05 ppm1 0.787 ppm2 9.537
ASSI {1412} (( resid 62 and name HN )) ( resid 138 and name HD1#) 3.91 2.21 2.63 peak 20751 weight 1.00000E+00 volume 2.89010E+05 ppm1 0.788 ppm2 9.635 !1
ASSI {1413} (( resid 139 and name HB1 )) (( resid 149 and name HA )) 3.303 1.603 2.022 peak 17340 weight 1.00000E+00 volume 3.61999E+05 ppm1 4.894 ppm2 3.055 !1
ASSI {1414} (( resid 173 and name HB1 )) (( resid 139 and name HA )) 3.189 1.389 1.389 peak 18797 weight 1.00000E+00 volume 5.12468E+05 ppm1 5.483 ppm2 3.513
ASSI {1415} (( resid 149 and name HG1 )) (( resid 139 and name HA )) 3.345 1.645 4.375 peak 18800 weight 1.00000E+00 volume 3.00107E+05 ppm1 5.475 ppm2 2.324 !2
ASSI {1416} (( resid 149 and name HB1 )) (( resid 139 and name HA )) 3.495 1.795 3.706 peak 18803 weight 1.00000E+00 volume 2.23548E+05 ppm1 5.489 ppm2 1.770 !2
ASSI {1417} ( resid 170 and name HG1#) (( resid 139 and name HA )) 3.878 2.078 2.078 peak 18808 weight 1.00000E+00 volume 3.00964E+05 ppm1 5.486 ppm2 0.475
ASSI {1418} (( resid 173 and name HA )) (( resid 139 and name HA )) 3.365 1.565 1.565 peak 18814 weight 1.00000E+00 volume 3.04770E+05 ppm1 5.474 ppm2 6.355
ASSI {1419} ( resid 173 and name HD# ) (( resid 139 and name HA )) 3.93 2.13 2.13 peak 18815 weight 1.00000E+00 volume 1.83506E+05 ppm1 5.485 ppm2 6.971
ASSI {1420} (( resid 139 and name HA )) (( resid 170 and name HB )) 3.817 2.117 2.857 peak 19262 weight 1.00000E+00 volume 1.04158E+05 ppm1 1.613 ppm2 5.494 !1
ASSI {1421} (( resid 139 and name HB2 )) (( resid 149 and name HA )) 3.339 1.639 3.039 peak 20477 weight 1.00000E+00 volume 3.11919E+05 ppm1 4.897 ppm2 2.966 !2
ASSI {1422} (( resid 139 and name HB2 )) (( resid 173 and name HA )) 3.644 1.944 3.655 peak 20626 weight 1.00000E+00 volume 1.64254E+05 ppm1 6.363 ppm2 2.985 !2
ASSI {1423} (( resid 141 and name HB2 )) (( resid 140 and name HA )) 3.489 1.789 2.778 peak 12485 weight 1.00000E+00 volume 2.47741E+05 ppm1 2.378 ppm2 5.755 !1
ASSI {1424} (( resid 143 and name HA )) (( resid 140 and name HB2 )) 3.841 2.041 2.041 peak 14358 weight 1.00000E+00 volume 1.01671E+05 ppm1 3.604 ppm2 4.145
ASSI {1425} (( resid 170 and name HA )) (( resid 140 and name HB1 )) 3.474 1.774 3.804 peak 14361 weight 1.00000E+00 volume 2.28233E+05 ppm1 3.315 ppm2 4.458 !2
ASSI {1426} (( resid 140 and name HA )) (( resid 140 and name HB2 )) 3.424 1.624 1.624 peak 14365 weight 1.00000E+00 volume 2.73238E+05 ppm1 3.586 ppm2 5.749
ASSI {1427} (( resid 140 and name HB2 )) (( resid 141 and name HN )) 3.86 2.06 2.06 peak 14374 weight 1.00000E+00 volume 9.61977E+04 ppm1 3.587 ppm2 9.246
ASSI {1428} (( resid 140 and name HB1 )) (( resid 141 and name HN )) 3.794 1.994 1.994 peak 14375 weight 1.00000E+00 volume 1.11492E+05 ppm1 3.312 ppm2 9.233
ASSI {1429} (( resid 141 and name HA )) (( resid 140 and name HA )) 3.401 1.601 1.601 peak 15884 weight 1.00000E+00 volume 3.08219E+05 ppm1 4.420 ppm2 5.758
ASSI {1430} (( resid 143 and name HA )) (( resid 140 and name HB1 )) 3.632 1.832 1.832 peak 16259 weight 1.00000E+00 volume 1.66448E+05 ppm1 4.156 ppm2 3.320
ASSI {1431} (( resid 140 and name HB2 )) (( resid 146 and name HA )) 3.334 1.634 2.364 peak 17336 weight 1.00000E+00 volume 3.31414E+05 ppm1 4.867 ppm2 3.588 !1
ASSI {1432} (( resid 140 and name HA )) (( resid 149 and name HA )) 3.185 1.385 1.385 peak 18370 weight 1.00000E+00 volume 5.19746E+05 ppm1 5.767 ppm2 4.901
ASSI {1433} (( resid 140 and name HA )) (( resid 140 and name HB1 )) 3.093 1.293 1.293 peak 18372 weight 1.00000E+00 volume 6.27486E+05 ppm1 5.762 ppm2 3.314
ASSI {1434} ( resid 170 and name HG1#) (( resid 140 and name HA )) 4.149 2.349 2.349 peak 18380 weight 1.00000E+00 volume 1.71312E+05 ppm1 5.766 ppm2 0.477
ASSI {1435} (( resid 140 and name HA )) ( resid 140 and name HD# ) 3.775 1.975 1.975 peak 18382 weight 1.00000E+00 volume 2.39812E+05 ppm1 5.763 ppm2 7.130
ASSI {1436} (( resid 140 and name HA )) (( resid 141 and name HN )) 2.918 1.119 1.119 peak 18387 weight 1.00000E+00 volume 1.03461E+06 ppm1 5.768 ppm2 9.242
ASSI {1437} (( resid 140 and name HB2 )) (( resid 149 and name HA )) 3.476 1.776 2.206 peak 20475 weight 1.00000E+00 volume 2.15568E+05 ppm1 4.891 ppm2 3.599 !1
ASSI {1438} (( resid 140 and name HB1 )) (( resid 149 and name HA )) 3.335 1.635 2.315 peak 20476 weight 1.00000E+00 volume 3.36030E+05 ppm1 4.900 ppm2 3.334 !1
ASSI {1439} (( resid 173 and name HA )) ( resid 140 and name HD# ) 3.636 1.836 1.836 peak 20638 weight 1.00000E+00 volume 3.35831E+05 ppm1 6.363 ppm2 7.127
ASSI {1440} (( resid 141 and name HA )) (( resid 141 and name HB1 )) 2.945 1.245 3.505 peak 12480 weight 1.00000E+00 volume 9.40377E+05 ppm1 2.528 ppm2 4.417 !1
ASSI {1441} (( resid 141 and name HB2 )) (( resid 142 and name HN )) 3.269 1.469 1.469 peak 12488 weight 1.00000E+00 volume 3.84532E+05 ppm1 2.376 ppm2 8.075
ASSI {1442} (( resid 141 and name HB1 )) (( resid 148 and name HN )) 3.051 1.251 1.251 peak 12489 weight 1.00000E+00 volume 6.82898E+05 ppm1 2.534 ppm2 8.606
ASSI {1443} (( resid 141 and name HB2 )) (( resid 141 and name HN )) 3.213 1.413 1.413 peak 12491 weight 1.00000E+00 volume 4.67153E+05 ppm1 2.379 ppm2 9.248
ASSI {1444} (( resid 141 and name HG1 )) (( resid 170 and name HA )) 3.72 2.02 2.619 peak 15849 weight 1.00000E+00 volume 1.35871E+05 ppm1 4.477 ppm2 2.655 !1
ASSI {1445} (( resid 141 and name HA )) (( resid 143 and name HD1 )) 3.324 1.624 3.494 peak 15871 weight 1.00000E+00 volume 3.35217E+05 ppm1 4.418 ppm2 3.670 !2
ASSI {1446} (( resid 141 and name HA )) (( resid 141 and name HB2 )) 2.849 1.149 1.89 peak 15875 weight 1.00000E+00 volume 1.23169E+06 ppm1 4.410 ppm2 2.385 !1
ASSI {1447} (( resid 148 and name HG2 )) (( resid 141 and name HA )) 3.349 1.649 3.519 peak 15876 weight 1.00000E+00 volume 3.06167E+05 ppm1 4.420 ppm2 1.831 !3
OR {1447} (( resid 141 and name HA )) (( resid 148 and name HB2 ))
ASSI {1448} (( resid 141 and name HA )) (( resid 170 and name HB )) 3.222 1.422 1.422 peak 15878 weight 1.00000E+00 volume 4.37775E+05 ppm1 4.415 ppm2 1.632
ASSI {1449} (( resid 141 and name HA )) ( resid 142 and name HD1#) 3.946 2.146 2.146 peak 15879 weight 1.00000E+00 volume 2.54587E+05 ppm1 4.412 ppm2 0.987
ASSI {1450} (( resid 141 and name HA )) ( resid 170 and name HG1#) 3.715 1.915 1.915 peak 15881 weight 1.00000E+00 volume 4.26773E+05 ppm1 4.411 ppm2 0.471
ASSI {1451} (( resid 141 and name HA )) (( resid 142 and name HA )) 3.502 1.702 1.702 peak 15882 weight 1.00000E+00 volume 2.11618E+05 ppm1 4.416 ppm2 4.975
ASSI {1452} (( resid 141 and name HA )) ( resid 150 and name HE# ) 3.823 2.023 2.023 peak 15886 weight 1.00000E+00 volume 2.00170E+05 ppm1 4.415 ppm2 6.704
ASSI {1453} (( resid 141 and name HA )) (( resid 170 and name HN )) 3.272 1.572 2.253 peak 15888 weight 1.00000E+00 volume 3.66760E+05 ppm1 4.427 ppm2 7.301 !1
ASSI {1454} (( resid 141 and name HA )) (( resid 141 and name HN )) 3.185 1.485 2.135 peak 15890 weight 1.00000E+00 volume 4.95233E+05 ppm1 4.413 ppm2 9.244 !1
ASSI {1455} (( resid 141 and name HG1 )) (( resid 143 and name HA )) 3.526 1.826 5.546 peak 16262 weight 1.00000E+00 volume 2.13634E+05 ppm1 4.158 ppm2 2.633 !1
ASSI {1456} (( resid 147 and name HA1 )) (( resid 141 and name HN )) 3.239 1.439 1.439 peak 16454 weight 1.00000E+00 volume 3.90650E+05 ppm1 3.888 ppm2 9.232
ASSI {1457} (( resid 141 and name HG1 )) (( resid 141 and name HA )) 2.913 1.213 1.764 peak 17873 weight 1.00000E+00 volume 1.05089E+06 ppm1 2.647 ppm2 4.410 !1
ASSI {1458} (( resid 148 and name HA )) (( resid 141 and name HN )) 3.918 2.119 2.119 peak 19350 weight 1.00000E+00 volume 8.36334E+04 ppm1 4.068 ppm2 9.255
ASSI {1459} (( resid 141 and name HB2 )) (( resid 142 and name HA )) 3.12 1.42 2.91 peak 20327 weight 1.00000E+00 volume 5.71653E+05 ppm1 4.991 ppm2 2.373 !2
ASSI {1460} ( resid 142 and name HD2#) (( resid 146 and name HA )) 2.896 1.196 2.856 peak 10998 weight 1.00000E+00 volume 3.41267E+06 ppm1 0.900 ppm2 4.867 !1
ASSI {1461} (( resid 142 and name HA )) ( resid 142 and name HD2#) 3.538 1.738 1.738 peak 11597 weight 1.00000E+00 volume 6.37099E+05 ppm1 0.894 ppm2 4.997
ASSI {1462} (( resid 142 and name HA )) ( resid 142 and name HD1#) 2.753 0.9535 0.9535 peak 11601 weight 1.00000E+00 volume 5.50527E+06 ppm1 0.974 ppm2 5.000
ASSI {1463} ( resid 142 and name HD2#) (( resid 142 and name HN )) 3.761 1.961 1.961 peak 11604 weight 1.00000E+00 volume 3.83767E+05 ppm1 0.899 ppm2 8.063
ASSI {1464} (( resid 148 and name HN )) ( resid 142 and name HD2#) 4.002 2.201 2.201 peak 11607 weight 1.00000E+00 volume 2.38065E+05 ppm1 0.893 ppm2 8.607
ASSI {1465} (( resid 171 and name HG2 )) (( resid 142 and name HA )) 3.113 1.313 1.313 peak 12454 weight 1.00000E+00 volume 5.79639E+05 ppm1 2.332 ppm2 4.977
ASSI {1466} (( resid 143 and name HA )) ( resid 142 and name HB# ) 3.875 2.075 2.075 peak 12474 weight 1.00000E+00 volume 9.05352E+04 ppm1 1.457 ppm2 4.153
ASSI {1467} ( resid 142 and name HB# ) (( resid 146 and name HN )) 4.742 2.942 2.942 peak 12477 weight 1.00000E+00 volume 1.56816E+04 ppm1 1.467 ppm2 6.143
ASSI {1468} ( resid 142 and name HB# ) (( resid 142 and name HN )) 3.583 1.783 1.783 peak 12478 weight 1.00000E+00 volume 1.82104E+05 ppm1 1.452 ppm2 8.052
ASSI {1469} (( resid 170 and name HA )) ( resid 142 and name HD1#) 4.121 2.421 2.841 peak 15854 weight 1.00000E+00 volume 1.84741E+05 ppm1 4.469 ppm2 0.979 !1
ASSI {1470} (( resid 142 and name HA )) (( resid 143 and name HD2 )) 3.008 1.208 1.208 peak 16362 weight 1.00000E+00 volume 7.40345E+05 ppm1 3.614 ppm2 5.000
ASSI {1471} (( resid 143 and name HD2 )) (( resid 142 and name HN )) 3.714 1.914 1.914 peak 16364 weight 1.00000E+00 volume 1.40274E+05 ppm1 3.623 ppm2 8.067
ASSI {1472} (( resid 147 and name HA2 )) (( resid 142 and name HN )) 3.437 1.637 1.637 peak 16444 weight 1.00000E+00 volume 2.52850E+05 ppm1 4.315 ppm2 8.055
ASSI {1473} (( resid 142 and name HA )) ( resid 142 and name HB# ) 3.271 1.47 1.47 peak 21528 weight 1.00000E+00 volume 3.81145E+05 ppm1 1.453 ppm2 4.975
ASSI {1474} (( resid 142 and name HA )) (( resid 171 and name HB1 )) 3.287 1.487 1.487 peak 21896 weight 1.00000E+00 volume 3.55508E+05 ppm1 1.486 ppm2 4.987
ASSI {1475} (( resid 142 and name HA )) (( resid 143 and name HD1 )) 2.925 1.125 1.125 peak 22791 weight 1.00000E+00 volume 8.98486E+05 ppm1 3.681 ppm2 4.997
ASSI {1476} (( resid 142 and name HA )) (( resid 146 and name HB1 )) 3.09 1.39 4.079 peak 24062 weight 1.00000E+00 volume 5.97098E+05 ppm1 1.580 ppm2 4.977 !4
ASSI {1477} (( resid 172 and name HA )) (( resid 143 and name HB2 )) 3.459 1.759 4.159 peak 10628 weight 1.00000E+00 volume 2.40208E+05 ppm1 4.555 ppm2 2.426 !3
ASSI {1478} (( resid 172 and name HA )) (( resid 143 and name HA )) 2.816 1.116 2.626 peak 10632 weight 1.00000E+00 volume 1.37531E+06 ppm1 4.557 ppm2 4.160 !2
ASSI {1479} (( resid 143 and name HA )) ( resid 143 and name HG# ) 2.999 1.299 2.249 peak 11385 weight 1.00000E+00 volume 7.61447E+05 ppm1 2.043 ppm2 4.157 !1
ASSI {1480} ( resid 143 and name HG# ) (( resid 144 and name HN )) 4.087 2.287 2.287 peak 11389 weight 1.00000E+00 volume 5.81050E+04 ppm1 2.047 ppm2 9.690
ASSI {1481} (( resid 171 and name HG1 )) (( resid 143 and name HA )) 3.511 1.711 1.711 peak 12446 weight 1.00000E+00 volume 2.07104E+05 ppm1 2.547 ppm2 4.161
ASSI {1482} (( resid 143 and name HA )) (( resid 143 and name HB1 )) 2.843 1.043 1.043 peak 13550 weight 1.00000E+00 volume 1.29436E+06 ppm1 1.812 ppm2 4.165
ASSI {1483} (( resid 143 and name HA )) (( resid 143 and name HB2 )) 2.804 1.004 1.004 peak 13551 weight 1.00000E+00 volume 1.45015E+06 ppm1 2.444 ppm2 4.168
ASSI {1484} (( resid 143 and name HB2 )) (( resid 144 and name HN )) 3.356 1.556 1.556 peak 13555 weight 1.00000E+00 volume 3.10613E+05 ppm1 2.443 ppm2 9.680
ASSI {1485} ( resid 172 and name HB# ) (( resid 143 and name HA )) 2.835 1.035 1.035 peak 15278 weight 1.00000E+00 volume 1.19315E+06 ppm1 4.216 ppm2 4.153
ASSI {1486} (( resid 143 and name HA )) (( resid 145 and name HA )) 3.678 1.877 1.877 peak 15795 weight 1.00000E+00 volume 1.45984E+05 ppm1 2.816 ppm2 4.176
ASSI {1487} (( resid 143 and name HD1 )) (( resid 144 and name HA )) 3.049 1.349 4.699 peak 15837 weight 1.00000E+00 volume 7.14905E+05 ppm1 3.163 ppm2 3.666 !2
ASSI {1488} (( resid 143 and name HA )) (( resid 145 and name HB1 )) 3.687 1.987 3.767 peak 16261 weight 1.00000E+00 volume 1.46441E+05 ppm1 4.161 ppm2 2.931 !2
ASSI {1489} (( resid 143 and name HA )) ( resid 145 and name HE# ) 3.771 2.071 3.28 peak 16276 weight 1.00000E+00 volume 2.58404E+05 ppm1 4.153 ppm2 6.697 !2
ASSI {1490} (( resid 143 and name HA )) (( resid 143 and name HD1 )) 2.862 1.062 1.062 peak 16351 weight 1.00000E+00 volume 1.11063E+06 ppm1 3.678 ppm2 4.159
ASSI {1491} (( resid 143 and name HA )) (( resid 143 and name HD2 )) 3.105 1.305 1.305 peak 16352 weight 1.00000E+00 volume 5.63873E+05 ppm1 3.614 ppm2 4.162
ASSI {1492} (( resid 144 and name HB1 )) (( resid 143 and name HA )) 3.471 1.771 2.491 peak 16520 weight 1.00000E+00 volume 2.36291E+05 ppm1 2.711 ppm2 4.158 !1
ASSI {1493} (( resid 144 and name HA )) (( resid 145 and name HA )) 3.712 2.012 2.732 peak 15791 weight 1.00000E+00 volume 1.26083E+05 ppm1 2.825 ppm2 3.141 !1
ASSI {1494} (( resid 144 and name HB1 )) (( resid 144 and name HN )) 3.387 1.587 1.587 peak 16527 weight 1.00000E+00 volume 2.93912E+05 ppm1 2.713 ppm2 9.683
ASSI {1495} (( resid 144 and name HB2 )) (( resid 144 and name HN )) 3.474 1.675 1.675 peak 16528 weight 1.00000E+00 volume 2.36115E+05 ppm1 2.565 ppm2 9.684
ASSI {1496} ( resid 172 and name HB# ) (( resid 144 and name HA )) 3.059 1.359 2.44 peak 16847 weight 1.00000E+00 volume 6.91500E+05 ppm1 3.152 ppm2 4.197 !2
ASSI {1497} (( resid 144 and name HA )) (( resid 145 and name HN )) 3.25 1.45 1.45 peak 16854 weight 1.00000E+00 volume 4.12859E+05 ppm1 3.153 ppm2 7.878
ASSI {1498} (( resid 144 and name HA )) (( resid 144 and name HN )) 2.86 1.06 1.06 peak 16855 weight 1.00000E+00 volume 1.22195E+06 ppm1 3.152 ppm2 9.674
ASSI {1499} (( resid 145 and name HB1 )) (( resid 145 and name HA )) 3.107 1.307 1.307 peak 15788 weight 1.00000E+00 volume 5.68287E+05 ppm1 2.817 ppm2 2.948
ASSI {1500} (( resid 145 and name HB2 )) (( resid 145 and name HA )) 3.163 1.363 1.363 peak 15789 weight 1.00000E+00 volume 5.28465E+05 ppm1 2.829 ppm2 1.875
ASSI {1501} (( resid 173 and name HB1 )) (( resid 145 and name HA )) 3.785 2.085 2.555 peak 15794 weight 1.00000E+00 volume 1.21028E+05 ppm1 2.829 ppm2 3.521 !1
ASSI {1502} ( resid 146 and name HG# ) (( resid 145 and name HN )) 2.942 1.242 2.243 peak 22152 weight 1.00000E+00 volume 9.43623E+05 ppm1 1.615 ppm2 7.866 !1
ASSI {1503} (( resid 146 and name HD1 )) (( resid 146 and name HA )) 2.849 1.149 2.72 peak 11816 weight 1.00000E+00 volume 1.28096E+06 ppm1 3.243 ppm2 4.856 !2
ASSI {1504} ( resid 146 and name HG# ) (( resid 146 and name HN )) 3.067 1.267 1.267 peak 14482 weight 1.00000E+00 volume 6.84857E+05 ppm1 1.602 ppm2 6.143
ASSI {1505} ( resid 172 and name HB# ) (( resid 146 and name HN )) 3.978 2.178 2.178 peak 15296 weight 1.00000E+00 volume 8.99075E+04 ppm1 4.212 ppm2 6.161
ASSI {1506} (( resid 147 and name HA1 )) (( resid 146 and name HA )) 3.103 1.302 1.302 peak 16443 weight 1.00000E+00 volume 6.39862E+05 ppm1 3.887 ppm2 4.853
ASSI {1507} (( resid 146 and name HB1 )) (( resid 149 and name HA )) 3.045 1.345 6.915 peak 20215 weight 1.00000E+00 volume 6.86247E+05 ppm1 1.584 ppm2 4.889 !3
ASSI {1508} (( resid 146 and name HB1 )) (( resid 146 and name HN )) 3.504 1.704 1.704 peak 20218 weight 1.00000E+00 volume 2.12609E+05 ppm1 1.587 ppm2 6.152
ASSI {1509} (( resid 146 and name HB2 )) (( resid 146 and name HN )) 3.442 1.642 1.642 peak 20219 weight 1.00000E+00 volume 2.50044E+05 ppm1 1.914 ppm2 6.146
ASSI {1510} (( resid 173 and name HA )) (( resid 146 and name HN )) 3.163 1.463 3.303 peak 20618 weight 1.00000E+00 volume 5.23956E+05 ppm1 6.369 ppm2 6.162 !2
ASSI {1511} (( resid 147 and name HA2 )) (( resid 149 and name HA )) 3.329 1.629 4.319 peak 12251 weight 1.00000E+00 volume 3.27629E+05 ppm1 4.307 ppm2 4.885 !3
ASSI {1512} (( resid 147 and name HA1 )) (( resid 148 and name HN )) 2.829 1.029 1.029 peak 16453 weight 1.00000E+00 volume 1.24437E+06 ppm1 3.880 ppm2 8.607
ASSI {1513} (( resid 147 and name HA1 )) (( resid 170 and name HA )) 3.413 1.713 4.223 peak 22629 weight 1.00000E+00 volume 2.83382E+05 ppm1 4.472 ppm2 3.876 !3
ASSI {1514} (( resid 148 and name HA )) (( resid 149 and name HB1 )) 3.41 1.71 3.561 peak 11939 weight 1.00000E+00 volume 2.69386E+05 ppm1 1.752 ppm2 4.092 !2
ASSI {1515} (( resid 148 and name HA )) (( resid 148 and name HB1 )) 3.033 1.233 1.233 peak 11956 weight 1.00000E+00 volume 7.49673E+05 ppm1 1.656 ppm2 4.076
ASSI {1516} (( resid 148 and name HA )) (( resid 148 and name HB2 )) 2.782 0.982 0.982 peak 11957 weight 1.00000E+00 volume 1.51305E+06 ppm1 1.819 ppm2 4.074
ASSI {1517} (( resid 148 and name HB1 )) (( resid 149 and name HA )) 3.34 1.64 2.629 peak 11963 weight 1.00000E+00 volume 3.15617E+05 ppm1 1.663 ppm2 4.886 !1
ASSI {1518} (( resid 148 and name HB1 )) (( resid 148 and name HN )) 3.336 1.636 2.636 peak 11971 weight 1.00000E+00 volume 3.10306E+05 ppm1 1.665 ppm2 8.600 !1
ASSI {1519} (( resid 148 and name HD1 )) (( resid 148 and name HA )) 3.189 1.489 2.539 peak 12519 weight 1.00000E+00 volume 5.07619E+05 ppm1 3.273 ppm2 4.084 !1
ASSI {1520} (( resid 148 and name HG1 )) (( resid 148 and name HA )) 2.813 1.113 2.163 peak 17167 weight 1.00000E+00 volume 1.41427E+06 ppm1 1.491 ppm2 4.093 !1
ASSI {1521} (( resid 148 and name HG1 )) (( resid 148 and name HN )) 3.27 1.47 1.47 peak 17178 weight 1.00000E+00 volume 3.64825E+05 ppm1 1.501 ppm2 8.607
ASSI {1522} (( resid 148 and name HA )) (( resid 148 and name HE )) 3.931 2.231 2.701 peak 19348 weight 1.00000E+00 volume 9.13874E+04 ppm1 4.085 ppm2 7.515 !1
ASSI {1523} (( resid 148 and name HA )) (( resid 148 and name HN )) 3.159 1.359 1.359 peak 19349 weight 1.00000E+00 volume 5.22460E+05 ppm1 4.073 ppm2 8.602
ASSI {1524} (( resid 148 and name HD2 )) (( resid 148 and name HA )) 3.194 1.494 2.514 peak 19352 weight 1.00000E+00 volume 4.75921E+05 ppm1 4.077 ppm2 3.128 !2
ASSI {1525} (( resid 148 and name HA )) (( resid 76 and name HB1 )) 3.511 1.811 4.301 peak 19359 weight 1.00000E+00 volume 2.16819E+05 ppm1 4.079 ppm2 1.307 !3
ASSI {1526} (( resid 149 and name HB1 )) (( resid 60 and name HA )) 3.239 1.539 2.779 peak 11940 weight 1.00000E+00 volume 3.95921E+05 ppm1 1.755 ppm2 4.636 !1
ASSI {1527} (( resid 149 and name HB2 )) (( resid 60 and name HA )) 3.317 1.617 2.057 peak 11941 weight 1.00000E+00 volume 3.26477E+05 ppm1 1.555 ppm2 4.646 !1
ASSI {1528} (( resid 149 and name HB1 )) (( resid 149 and name HA )) 3.229 1.429 1.429 peak 11942 weight 1.00000E+00 volume 4.29161E+05 ppm1 1.754 ppm2 4.885
ASSI {1529} (( resid 149 and name HB2 )) (( resid 149 and name HA )) 3.145 1.345 1.345 peak 11943 weight 1.00000E+00 volume 5.22007E+05 ppm1 1.552 ppm2 4.889
ASSI {1530} (( resid 149 and name HG2 )) (( resid 149 and name HA )) 3.487 1.687 1.687 peak 12109 weight 1.00000E+00 volume 2.16630E+05 ppm1 2.497 ppm2 4.894
ASSI {1531} (( resid 149 and name HG1 )) (( resid 149 and name HA )) 3.522 1.722 1.722 peak 12110 weight 1.00000E+00 volume 2.05839E+05 ppm1 2.318 ppm2 4.893
ASSI {1532} (( resid 149 and name HG2 )) (( resid 61 and name HN )) 3.457 1.657 1.657 peak 12118 weight 1.00000E+00 volume 2.46745E+05 ppm1 2.493 ppm2 8.180
ASSI {1533} (( resid 151 and name HB1 )) (( resid 150 and name HA )) 3.697 1.997 3.637 peak 12326 weight 1.00000E+00 volume 1.42864E+05 ppm1 1.185 ppm2 4.942 !1
ASSI {1534} (( resid 165 and name HA )) ( resid 150 and name HE# ) 3.038 1.239 1.239 peak 13827 weight 1.00000E+00 volume 1.50807E+06 ppm1 4.498 ppm2 6.702
ASSI {1535} ( resid 61 and name HD1#) (( resid 150 and name HA )) 3.538 1.738 1.738 peak 14753 weight 1.00000E+00 volume 6.11500E+05 ppm1 0.664 ppm2 4.947
ASSI {1536} (( resid 151 and name HB2 )) (( resid 150 and name HA )) 2.934 1.234 2.884 peak 18028 weight 1.00000E+00 volume 9.12383E+05 ppm1 4.937 ppm2 1.882 !2
ASSI {1537} (( resid 150 and name HB1 )) (( resid 150 and name HA )) 3.194 1.394 1.394 peak 20149 weight 1.00000E+00 volume 4.62720E+05 ppm1 2.528 ppm2 4.926
ASSI {1538} (( resid 150 and name HB2 )) (( resid 150 and name HA )) 3.111 1.311 1.311 peak 20150 weight 1.00000E+00 volume 5.94861E+05 ppm1 3.571 ppm2 4.936
ASSI {1539} (( resid 150 and name HB2 )) (( resid 151 and name HN )) 3.559 1.759 1.759 peak 20155 weight 1.00000E+00 volume 1.80618E+05 ppm1 3.578 ppm2 8.284
ASSI {1540} (( resid 151 and name HB1 )) (( resid 151 and name HN )) 3.429 1.629 1.629 peak 12328 weight 1.00000E+00 volume 2.59291E+05 ppm1 1.186 ppm2 8.275
ASSI {1541} (( resid 151 and name HB1 )) (( resid 152 and name HN )) 3.952 2.152 2.152 peak 12330 weight 1.00000E+00 volume 8.58147E+04 ppm1 1.186 ppm2 9.324
ASSI {1542} (( resid 151 and name HB2 )) (( resid 152 and name HN )) 3.877 2.077 2.077 peak 12331 weight 1.00000E+00 volume 9.59565E+04 ppm1 1.905 ppm2 9.326
ASSI {1543} ( resid 61 and name HD1#) (( resid 151 and name HA )) 3.952 2.152 2.152 peak 14751 weight 1.00000E+00 volume 2.52459E+05 ppm1 0.665 ppm2 4.590
ASSI {1544} ( resid 176 and name HD1#) (( resid 151 and name HA )) 4.188 2.388 2.388 peak 17449 weight 1.00000E+00 volume 1.63181E+05 ppm1 0.656 ppm2 4.582
ASSI {1545} (( resid 151 and name HG )) (( resid 151 and name HA )) 3.48 1.68 1.68 peak 18206 weight 1.00000E+00 volume 2.25115E+05 ppm1 1.357 ppm2 4.585
ASSI {1546} (( resid 151 and name HG )) (( resid 152 and name HN )) 3.458 1.758 3.088 peak 18212 weight 1.00000E+00 volume 2.43862E+05 ppm1 1.354 ppm2 9.309 !1
ASSI {1547} ( resid 152 and name HD# ) (( resid 163 and name HA )) 4.404 2.604 2.604 peak 13944 weight 1.00000E+00 volume 1.05330E+05 ppm1 5.323 ppm2 -0.559
ASSI {1548} (( resid 155 and name HB2 )) (( resid 155 and name HA )) 3.888 2.188 3.108 peak 20239 weight 1.00000E+00 volume 9.26424E+04 ppm1 4.286 ppm2 1.977 !1
ASSI {1549} (( resid 157 and name HB1 )) (( resid 156 and name HA )) 3.782 1.982 1.982 peak 12808 weight 1.00000E+00 volume 1.52051E+05 ppm1 3.191 ppm2 3.947
ASSI {1550} (( resid 157 and name HB2 )) (( resid 156 and name HA )) 3.645 1.845 1.845 peak 15305 weight 1.00000E+00 volume 1.62538E+05 ppm1 3.949 ppm2 2.791
ASSI {1551} (( resid 156 and name HG1 )) (( resid 156 and name HA )) 3.206 1.406 1.406 peak 15306 weight 1.00000E+00 volume 4.45326E+05 ppm1 3.954 ppm2 2.440
ASSI {1552} (( resid 156 and name HG1 )) (( resid 156 and name HN )) 3.299 1.599 2.149 peak 18658 weight 1.00000E+00 volume 3.61418E+05 ppm1 2.450 ppm2 7.963 !1
ASSI {1553} (( resid 157 and name HB1 )) (( resid 160 and name HA )) 3.823 2.123 2.543 peak 12500 weight 1.00000E+00 volume 1.08624E+05 ppm1 1.051 ppm2 3.198 !1
ASSI {1554} (( resid 157 and name HB1 )) (( resid 163 and name HA )) 3.608 1.908 3.318 peak 12810 weight 1.00000E+00 volume 1.61305E+05 ppm1 3.192 ppm2 5.303 !2
ASSI {1555} (( resid 157 and name HB1 )) (( resid 159 and name HA )) 3.699 1.999 2.428 peak 13431 weight 1.00000E+00 volume 1.31941E+05 ppm1 3.173 ppm2 5.271 !1
ASSI {1556} (( resid 157 and name HB2 )) (( resid 163 and name HA )) 3.482 1.782 3.463 peak 13937 weight 1.00000E+00 volume 2.26979E+05 ppm1 5.323 ppm2 2.787 !2
ASSI {1557} ( resid 158 and name HG# ) (( resid 158 and name HN )) 3.615 1.816 1.816 peak 11268 weight 1.00000E+00 volume 1.71285E+05 ppm1 1.704 ppm2 8.978
ASSI {1558} (( resid 159 and name HD2 )) (( resid 158 and name HA )) 3.562 1.862 4.262 peak 12953 weight 1.00000E+00 volume 1.89840E+05 ppm1 1.575 ppm2 3.368 !3
ASSI {1559} (( resid 160 and name HG2 )) (( resid 158 and name HA )) 2.817 1.117 6.237 peak 13254 weight 1.00000E+00 volume 1.33402E+06 ppm1 1.751 ppm2 3.392 !2
ASSI {1560} (( resid 159 and name HG1 )) (( resid 158 and name HA )) 3.266 1.566 2.586 peak 14573 weight 1.00000E+00 volume 4.20853E+05 ppm1 1.185 ppm2 3.388 !2
ASSI {1561} (( resid 159 and name HN )) ( resid 158 and name HD# ) 3.491 1.791 2.191 peak 14733 weight 1.00000E+00 volume 2.19284E+05 ppm1 3.144 ppm2 7.887 !1
ASSI {1562} ( resid 158 and name HD# ) (( resid 158 and name HN )) 3.377 1.577 1.577 peak 14734 weight 1.00000E+00 volume 2.87095E+05 ppm1 3.141 ppm2 8.980
ASSI {1563} (( resid 162 and name HA )) ( resid 158 and name HG# ) 2.908 1.208 4.488 peak 14789 weight 1.00000E+00 volume 1.04593E+06 ppm1 4.593 ppm2 1.724 !4
ASSI {1564} (( resid 159 and name HN )) (( resid 158 and name HB1 )) 3.603 1.903 3.193 peak 16984 weight 1.00000E+00 volume 1.68536E+05 ppm1 1.619 ppm2 7.860 !1
ASSI {1565} (( resid 158 and name HB1 )) (( resid 158 and name HN )) 3.544 1.744 1.744 peak 16986 weight 1.00000E+00 volume 1.86592E+05 ppm1 1.619 ppm2 8.983
ASSI {1566} (( resid 158 and name HB2 )) (( resid 158 and name HN )) 3.408 1.608 1.608 peak 16987 weight 1.00000E+00 volume 2.69922E+05 ppm1 1.967 ppm2 8.966
ASSI {1567} (( resid 159 and name HG2 )) (( resid 158 and name HA )) 3.439 1.739 2.299 peak 19524 weight 1.00000E+00 volume 2.64018E+05 ppm1 3.385 ppm2 1.332 !1
ASSI {1568} (( resid 158 and name HA )) (( resid 158 and name HE )) 4.593 2.793 2.793 peak 19535 weight 1.00000E+00 volume 2.45855E+04 ppm1 3.385 ppm2 7.494
ASSI {1569} (( resid 159 and name HN )) (( resid 158 and name HA )) 3.613 1.813 1.813 peak 19536 weight 1.00000E+00 volume 1.63473E+05 ppm1 3.381 ppm2 7.868
ASSI {1570} (( resid 158 and name HA )) (( resid 158 and name HN )) 3.213 1.413 1.413 peak 19537 weight 1.00000E+00 volume 4.55965E+05 ppm1 3.379 ppm2 8.967
ASSI {1571} (( resid 160 and name HA )) (( resid 159 and name HA )) 3.568 1.768 1.768 peak 12504 weight 1.00000E+00 volume 1.91580E+05 ppm1 1.051 ppm2 5.271
ASSI {1572} (( resid 160 and name HB2 )) (( resid 159 and name HA )) 3.851 2.051 2.051 peak 12748 weight 1.00000E+00 volume 1.13057E+05 ppm1 1.017 ppm2 5.292
ASSI {1573} (( resid 159 and name HA )) (( resid 159 and name HD1 )) 3.446 1.746 2.216 peak 12955 weight 1.00000E+00 volume 2.68850E+05 ppm1 1.610 ppm2 5.276 !1
ASSI {1574} (( resid 159 and name HA )) (( resid 159 and name HD2 )) 3.389 1.689 2.15 peak 12956 weight 1.00000E+00 volume 3.06634E+05 ppm1 1.566 ppm2 5.279 !1
ASSI {1575} (( resid 160 and name HD2 )) (( resid 159 and name HA )) 2.765 0.965 0.965 peak 14015 weight 1.00000E+00 volume 1.67065E+06 ppm1 5.279 ppm2 4.089
ASSI {1576} (( resid 159 and name HA )) (( resid 159 and name HB2 )) 2.811 1.01 1.01 peak 14022 weight 1.00000E+00 volume 1.45979E+06 ppm1 5.280 ppm2 1.944
ASSI {1577} (( resid 159 and name HA )) (( resid 160 and name HG2 )) 2.941 1.241 1.711 peak 14023 weight 1.00000E+00 volume 9.55876E+05 ppm1 5.284 ppm2 1.750 !1
ASSI {1578} (( resid 161 and name HG12)) (( resid 159 and name HA )) 3.218 1.518 5.038 peak 14026 weight 1.00000E+00 volume 4.31723E+05 ppm1 5.286 ppm2 1.355 !2
ASSI {1579} (( resid 159 and name HG2 )) (( resid 159 and name HA )) 3.438 1.638 1.638 peak 14574 weight 1.00000E+00 volume 2.67011E+05 ppm1 1.324 ppm2 5.275
ASSI {1580} (( resid 159 and name HG1 )) (( resid 159 and name HA )) 3.019 1.219 1.219 peak 14575 weight 1.00000E+00 volume 7.89588E+05 ppm1 1.181 ppm2 5.277
ASSI {1581} (( resid 159 and name HB1 )) (( resid 162 and name HA )) 3.142 1.442 3.752 peak 14790 weight 1.00000E+00 volume 5.28143E+05 ppm1 4.593 ppm2 1.546 !3
ASSI {1582} (( resid 159 and name HA )) (( resid 162 and name HA )) 3.406 1.706 3.076 peak 14800 weight 1.00000E+00 volume 2.70736E+05 ppm1 4.593 ppm2 5.288 !2
ASSI {1583} (( resid 159 and name HA )) (( resid 159 and name HB1 )) 2.854 1.054 1.054 peak 16092 weight 1.00000E+00 volume 1.29366E+06 ppm1 1.560 ppm2 5.273
ASSI {1584} (( resid 159 and name HN )) (( resid 159 and name HB1 )) 3.574 1.774 1.774 peak 16096 weight 1.00000E+00 volume 1.84014E+05 ppm1 1.564 ppm2 7.870
ASSI {1585} (( resid 159 and name HA )) ( resid 161 and name HG2#) 3.973 2.273 3.483 peak 17050 weight 1.00000E+00 volume 2.64266E+05 ppm1 0.731 ppm2 5.268 !2
ASSI {1586} (( resid 160 and name HD1 )) (( resid 159 and name HA )) 2.768 0.968 0.968 peak 18520 weight 1.00000E+00 volume 1.68722E+06 ppm1 3.414 ppm2 5.272
ASSI {1587} (( resid 159 and name HA )) (( resid 162 and name HB2 )) 3.712 1.912 1.912 peak 18705 weight 1.00000E+00 volume 1.29666E+05 ppm1 3.127 ppm2 5.279
ASSI {1588} (( resid 159 and name HA )) (( resid 162 and name HB1 )) 2.979 1.279 3.759 peak 18706 weight 1.00000E+00 volume 8.34142E+05 ppm1 3.300 ppm2 5.276 !4
ASSI {1589} (( resid 159 and name HN )) (( resid 162 and name HB1 )) 3.383 1.583 1.583 peak 18709 weight 1.00000E+00 volume 2.92876E+05 ppm1 3.292 ppm2 7.865
ASSI {1590} (( resid 159 and name HN )) (( resid 162 and name HB2 )) 3.461 1.661 1.661 peak 18710 weight 1.00000E+00 volume 2.51581E+05 ppm1 3.140 ppm2 7.871
ASSI {1591} (( resid 159 and name HA )) (( resid 160 and name HG1 )) 3.327 1.526 1.526 peak 21796 weight 1.00000E+00 volume 3.39176E+05 ppm1 1.480 ppm2 5.276
ASSI {1592} (( resid 159 and name HG2 )) (( resid 159 and name HN )) 3.67 1.87 1.87 peak 22177 weight 1.00000E+00 volume 1.62009E+05 ppm1 1.324 ppm2 7.856
ASSI {1593} (( resid 160 and name HA )) (( resid 160 and name HG2 )) 2.964 1.164 1.164 peak 12496 weight 1.00000E+00 volume 9.18191E+05 ppm1 1.058 ppm2 1.750
ASSI {1594} (( resid 160 and name HD1 )) (( resid 160 and name HA )) 3.357 1.557 1.557 peak 12499 weight 1.00000E+00 volume 3.14288E+05 ppm1 1.059 ppm2 3.415
ASSI {1595} (( resid 160 and name HD2 )) (( resid 160 and name HA )) 3.362 1.562 1.562 peak 12501 weight 1.00000E+00 volume 3.15767E+05 ppm1 1.057 ppm2 4.102
ASSI {1596} (( resid 160 and name HA )) (( resid 163 and name HD1 )) 3.872 2.072 2.072 peak 12505 weight 1.00000E+00 volume 1.00436E+05 ppm1 1.054 ppm2 6.184
ASSI {1597} (( resid 160 and name HA )) (( resid 163 and name HZ3 )) 3.303 1.603 2.063 peak 12506 weight 1.00000E+00 volume 3.71779E+05 ppm1 1.058 ppm2 6.482 !1
ASSI {1598} (( resid 160 and name HA )) (( resid 163 and name HE1 )) 3.921 2.121 2.121 peak 12512 weight 1.00000E+00 volume 8.92655E+04 ppm1 1.047 ppm2 9.766
ASSI {1599} (( resid 160 and name HB2 )) (( resid 161 and name HN )) 3.558 1.758 1.758 peak 12754 weight 1.00000E+00 volume 1.88601E+05 ppm1 1.019 ppm2 7.185
ASSI {1600} (( resid 160 and name HD2 )) (( resid 162 and name HA )) 3.102 1.402 3.922 peak 14778 weight 1.00000E+00 volume 6.06734E+05 ppm1 4.600 ppm2 4.093 !2
ASSI {1601} (( resid 160 and name HB1 )) (( resid 162 and name HA )) 3.15 1.45 4.45 peak 14791 weight 1.00000E+00 volume 5.12118E+05 ppm1 4.590 ppm2 1.501 !2
OR {1601} (( resid 160 and name HG1 )) (( resid 162 and name HA ))
ASSI {1602} (( resid 160 and name HA )) (( resid 162 and name HA )) 3.403 1.703 3.443 peak 14794 weight 1.00000E+00 volume 2.79607E+05 ppm1 4.591 ppm2 1.058 !2
ASSI {1603} (( resid 160 and name HD1 )) (( resid 168 and name HA )) 3.35 1.65 2.2 peak 15770 weight 1.00000E+00 volume 3.31161E+05 ppm1 4.597 ppm2 3.414 !1
ASSI {1604} (( resid 160 and name HA )) (( resid 161 and name HB )) 3.186 1.486 2.736 peak 16703 weight 1.00000E+00 volume 4.78323E+05 ppm1 1.662 ppm2 1.059 !1
ASSI {1605} (( resid 160 and name HB1 )) (( resid 161 and name HA )) 3.017 1.317 2.117 peak 18167 weight 1.00000E+00 volume 8.74993E+05 ppm1 4.195 ppm2 1.495 !1
OR {1605} (( resid 160 and name HG1 )) (( resid 161 and name HA ))
ASSI {1606} (( resid 160 and name HD2 )) (( resid 167 and name HA )) 3.426 1.726 2.956 peak 18515 weight 1.00000E+00 volume 2.63442E+05 ppm1 4.101 ppm2 4.913 !1
ASSI {1607} (( resid 160 and name HD1 )) (( resid 167 and name HA )) 3.596 1.896 2.636 peak 18516 weight 1.00000E+00 volume 1.73103E+05 ppm1 3.413 ppm2 4.916 !1
ASSI {1608} ( resid 161 and name HD1#) (( resid 161 and name HN )) 3.344 1.544 1.544 peak 13731 weight 1.00000E+00 volume 1.05416E+06 ppm1 0.736 ppm2 7.163
ASSI {1609} ( resid 161 and name HD1#) (( resid 162 and name HN )) 4.439 2.639 2.639 peak 13733 weight 1.00000E+00 volume 9.63439E+04 ppm1 0.731 ppm2 8.163
ASSI {1610} (( resid 161 and name HG12)) (( resid 162 and name HA )) 3.062 1.362 3.792 peak 14792 weight 1.00000E+00 volume 6.90252E+05 ppm1 4.589 ppm2 1.360 !2
ASSI {1611} ( resid 161 and name HD1#) (( resid 162 and name HA )) 3.189 1.389 1.389 peak 14796 weight 1.00000E+00 volume 1.48006E+06 ppm1 4.594 ppm2 0.726
OR {1611} ( resid 161 and name HG2#) (( resid 162 and name HA ))
ASSI {1612} ( resid 161 and name HD1#) (( resid 168 and name HA )) 3.89 2.09 2.09 peak 15779 weight 1.00000E+00 volume 2.80284E+05 ppm1 4.597 ppm2 0.734
OR {1612} (( resid 168 and name HA )) ( resid 161 and name HG2#)
ASSI {1613} (( resid 161 and name HB )) (( resid 161 and name HN )) 2.824 1.023 1.023 peak 16711 weight 1.00000E+00 volume 1.38236E+06 ppm1 1.650 ppm2 7.181
ASSI {1614} (( resid 161 and name HB )) (( resid 162 and name HN )) 3.657 1.857 1.857 peak 16712 weight 1.00000E+00 volume 1.48514E+05 ppm1 1.651 ppm2 8.151
ASSI {1615} ( resid 161 and name HG2#) (( resid 161 and name HN )) 2.976 1.176 1.176 peak 17051 weight 1.00000E+00 volume 2.72001E+06 ppm1 0.728 ppm2 7.172
ASSI {1616} ( resid 161 and name HG2#) (( resid 163 and name HN )) 4.1 2.3 2.3 peak 17052 weight 1.00000E+00 volume 2.07326E+05 ppm1 0.723 ppm2 7.580
ASSI {1617} ( resid 161 and name HG2#) (( resid 164 and name HN )) 3.904 2.104 2.104 peak 17053 weight 1.00000E+00 volume 2.51739E+05 ppm1 0.733 ppm2 7.818
ASSI {1618} (( resid 161 and name HA )) (( resid 161 and name HN )) 2.856 1.055 1.055 peak 18179 weight 1.00000E+00 volume 1.25160E+06 ppm1 4.191 ppm2 7.175
ASSI {1619} (( resid 161 and name HA )) (( resid 163 and name HN )) 3.668 1.868 1.868 peak 18180 weight 1.00000E+00 volume 1.45519E+05 ppm1 4.191 ppm2 7.596
ASSI {1620} (( resid 161 and name HG12)) (( resid 161 and name HN )) 3.173 1.373 1.373 peak 19199 weight 1.00000E+00 volume 4.83471E+05 ppm1 1.333 ppm2 7.177
ASSI {1621} (( resid 161 and name HG11)) (( resid 161 and name HN )) 3.244 1.444 1.444 peak 19200 weight 1.00000E+00 volume 4.18825E+05 ppm1 1.257 ppm2 7.177
ASSI {1622} ( resid 165 and name HB# ) (( resid 161 and name HA )) 3.222 1.422 1.422 peak 19823 weight 1.00000E+00 volume 1.36162E+06 ppm1 0.818 ppm2 4.180
ASSI {1623} (( resid 166 and name HA )) ( resid 161 and name HD1#) 3.162 1.362 1.362 peak 20792 weight 1.00000E+00 volume 1.61863E+06 ppm1 4.201 ppm2 0.745
OR {1623} (( resid 166 and name HA )) ( resid 161 and name HG2#)
ASSI {1624} (( resid 165 and name HA )) (( resid 163 and name HD1 )) 3.442 1.642 1.642 peak 13825 weight 1.00000E+00 volume 2.56107E+05 ppm1 4.504 ppm2 6.204
ASSI {1625} (( resid 164 and name HA1 )) (( resid 163 and name HA )) 3.456 1.656 1.656 peak 13933 weight 1.00000E+00 volume 2.49690E+05 ppm1 5.325 ppm2 3.777
ASSI {1626} (( resid 168 and name HA )) (( resid 163 and name HH2 )) 3.51 1.71 1.71 peak 15781 weight 1.00000E+00 volume 2.24495E+05 ppm1 4.591 ppm2 6.521
ASSI {1627} (( resid 163 and name HB2 )) (( resid 163 and name HA )) 2.92 1.119 1.119 peak 17475 weight 1.00000E+00 volume 1.02921E+06 ppm1 3.283 ppm2 5.316
ASSI {1628} (( resid 163 and name HB1 )) (( resid 163 and name HA )) 2.942 1.142 1.142 peak 17476 weight 1.00000E+00 volume 9.63091E+05 ppm1 2.496 ppm2 5.316
ASSI {1629} (( resid 164 and name HA1 )) (( resid 167 and name HN )) 3.799 2.099 3.709 peak 14085 weight 1.00000E+00 volume 9.97584E+04 ppm1 3.762 ppm2 7.625 !2
ASSI {1630} (( resid 166 and name HA )) (( resid 164 and name HA1 )) 3.208 1.508 4.198 peak 20787 weight 1.00000E+00 volume 4.73474E+05 ppm1 4.202 ppm2 3.754 !2
ASSI {1631} ( resid 165 and name HB# ) (( resid 167 and name HA )) 3.615 1.815 1.815 peak 15151 weight 1.00000E+00 volume 4.95669E+05 ppm1 4.935 ppm2 0.824
ASSI {1632} ( resid 165 and name HB# ) (( resid 168 and name HA )) 3.474 1.674 1.674 peak 15778 weight 1.00000E+00 volume 7.19795E+05 ppm1 4.591 ppm2 0.822
ASSI {1633} (( resid 165 and name HA )) (( resid 167 and name HB2 )) 3.301 1.601 2.771 peak 17324 weight 1.00000E+00 volume 3.55648E+05 ppm1 3.780 ppm2 4.496 !2
ASSI {1634} (( resid 165 and name HA )) (( resid 167 and name HB1 )) 3.313 1.613 3.593 peak 17325 weight 1.00000E+00 volume 3.41075E+05 ppm1 4.149 ppm2 4.516 !2
ASSI {1635} (( resid 165 and name HA )) ( resid 165 and name HB# ) 2.796 0.9955 0.9955 peak 19825 weight 1.00000E+00 volume 4.67172E+06 ppm1 0.819 ppm2 4.501
ASSI {1636} ( resid 165 and name HB# ) (( resid 167 and name HN )) 3.188 1.388 1.388 peak 19832 weight 1.00000E+00 volume 1.47541E+06 ppm1 0.820 ppm2 7.626
ASSI {1637} (( resid 166 and name HN )) ( resid 165 and name HB# ) 3.282 1.482 1.482 peak 19833 weight 1.00000E+00 volume 1.14264E+06 ppm1 0.817 ppm2 8.676
ASSI {1638} (( resid 165 and name HA )) (( resid 166 and name HA )) 3.224 1.424 1.424 peak 20784 weight 1.00000E+00 volume 4.90182E+05 ppm1 4.203 ppm2 4.496
ASSI {1639} (( resid 166 and name HA )) (( resid 165 and name HN )) 3.653 1.853 1.853 peak 20797 weight 1.00000E+00 volume 1.68922E+05 ppm1 4.204 ppm2 7.121
ASSI {1640} (( resid 165 and name HA )) (( resid 167 and name HN )) 3.24 1.441 1.441 peak 21951 weight 1.00000E+00 volume 4.26394E+05 ppm1 4.502 ppm2 7.618
ASSI {1641} (( resid 166 and name HA )) (( resid 167 and name HN )) 3.112 1.312 1.312 peak 20798 weight 1.00000E+00 volume 6.15923E+05 ppm1 4.201 ppm2 7.641
ASSI {1642} (( resid 166 and name HN )) (( resid 166 and name HA )) 2.948 1.148 1.148 peak 20799 weight 1.00000E+00 volume 9.49555E+05 ppm1 4.205 ppm2 8.681
ASSI {1643} (( resid 166 and name HA )) (( resid 167 and name HA )) 3.646 1.846 1.846 peak 24269 weight 1.00000E+00 volume 1.56629E+05 ppm1 4.199 ppm2 4.905
ASSI {1644} (( resid 167 and name HB1 )) (( resid 169 and name HA )) 3.417 1.617 1.617 peak 11082 weight 1.00000E+00 volume 2.67832E+05 ppm1 4.484 ppm2 4.145
ASSI {1645} ( resid 169 and name HB# ) (( resid 167 and name HA )) 3.647 1.848 1.848 peak 12564 weight 1.00000E+00 volume 4.93022E+05 ppm1 1.453 ppm2 4.938
ASSI {1646} (( resid 167 and name HB1 )) (( resid 167 and name HA )) 2.622 0.822 0.822 peak 15137 weight 1.00000E+00 volume 2.81118E+06 ppm1 4.926 ppm2 4.148
ASSI {1647} (( resid 167 and name HB2 )) (( resid 167 and name HA )) 2.619 0.8185 0.8185 peak 15138 weight 1.00000E+00 volume 2.72351E+06 ppm1 4.929 ppm2 3.776
ASSI {1648} (( resid 167 and name HA )) (( resid 168 and name HD1 )) 2.49 0.6895 0.6895 peak 15139 weight 1.00000E+00 volume 4.41573E+06 ppm1 4.930 ppm2 3.654
ASSI {1649} (( resid 167 and name HB2 )) (( resid 167 and name HN )) 3.143 1.343 1.343 peak 17334 weight 1.00000E+00 volume 5.64001E+05 ppm1 3.774 ppm2 7.639
ASSI {1650} (( resid 167 and name HB1 )) (( resid 167 and name HN )) 3.274 1.474 1.474 peak 17335 weight 1.00000E+00 volume 3.93069E+05 ppm1 4.159 ppm2 7.639
ASSI {1651} (( resid 168 and name HB2 )) (( resid 169 and name HA )) 3.074 1.274 1.274 peak 11088 weight 1.00000E+00 volume 6.32075E+05 ppm1 4.481 ppm2 1.671
OR {1651} (( resid 168 and name HG1 )) (( resid 169 and name HA ))
ASSI {1652} (( resid 168 and name HB2 )) (( resid 168 and name HA )) 2.599 0.7985 0.7985 peak 15774 weight 1.00000E+00 volume 2.96501E+06 ppm1 4.595 ppm2 1.680
ASSI {1653} (( resid 168 and name HB1 )) (( resid 168 and name HA )) 2.688 0.888 0.888 peak 15776 weight 1.00000E+00 volume 2.20947E+06 ppm1 4.594 ppm2 1.219
ASSI {1654} (( resid 168 and name HB1 )) (( resid 169 and name HN )) 4.013 2.213 2.213 peak 18344 weight 1.00000E+00 volume 6.63194E+04 ppm1 1.229 ppm2 7.475
ASSI {1655} (( resid 168 and name HB2 )) (( resid 169 and name HN )) 3.409 1.609 1.609 peak 18345 weight 1.00000E+00 volume 2.66924E+05 ppm1 1.669 ppm2 7.474
ASSI {1656} (( resid 169 and name HA )) (( resid 170 and name HB )) 3.015 1.315 2.975 peak 11089 weight 1.00000E+00 volume 7.64272E+05 ppm1 4.479 ppm2 1.615 !2
ASSI {1657} ( resid 170 and name HG1#) (( resid 169 and name HA )) 4.027 2.227 2.227 peak 11093 weight 1.00000E+00 volume 2.26605E+05 ppm1 4.476 ppm2 0.468
ASSI {1658} (( resid 169 and name HA )) (( resid 170 and name HN )) 2.747 0.947 0.947 peak 11095 weight 1.00000E+00 volume 1.70956E+06 ppm1 4.483 ppm2 7.299
ASSI {1659} (( resid 169 and name HA )) (( resid 169 and name HN )) 3.426 1.626 1.626 peak 11096 weight 1.00000E+00 volume 2.31907E+05 ppm1 4.481 ppm2 7.472
ASSI {1660} ( resid 169 and name HB# ) (( resid 169 and name HN )) 2.932 1.132 1.132 peak 12566 weight 1.00000E+00 volume 3.03696E+06 ppm1 1.453 ppm2 7.460
ASSI {1661} (( resid 172 and name HA )) ( resid 170 and name HG1#) 4.115 2.415 2.886 peak 10623 weight 1.00000E+00 volume 1.81411E+05 ppm1 4.560 ppm2 0.480 !1
ASSI {1662} ( resid 170 and name HG1#) (( resid 173 and name HA )) 4.012 2.312 3.592 peak 10870 weight 1.00000E+00 volume 2.35591E+05 ppm1 0.481 ppm2 6.352 !2
ASSI {1663} (( resid 171 and name HB1 )) (( resid 170 and name HA )) 3.609 1.909 3.199 peak 13674 weight 1.00000E+00 volume 1.68143E+05 ppm1 1.485 ppm2 4.458 !2
ASSI {1664} (( resid 171 and name HG2 )) (( resid 170 and name HA )) 3.34 1.64 3.329 peak 15851 weight 1.00000E+00 volume 3.13685E+05 ppm1 4.469 ppm2 2.353 !3
ASSI {1665} ( resid 170 and name HG2#) (( resid 170 and name HA )) 3.388 1.587 1.587 peak 15856 weight 1.00000E+00 volume 8.72003E+05 ppm1 4.473 ppm2 0.793
ASSI {1666} ( resid 170 and name HG1#) (( resid 170 and name HA )) 3.295 1.494 1.494 peak 15858 weight 1.00000E+00 volume 1.12643E+06 ppm1 4.466 ppm2 0.469
ASSI {1667} (( resid 170 and name HA )) ( resid 98 and name HD1#) 4.287 2.587 5.187 peak 15859 weight 1.00000E+00 volume 1.36400E+05 ppm1 4.473 ppm2 0.285 !2
ASSI {1668} (( resid 170 and name HA )) (( resid 171 and name HA )) 3.595 1.795 1.795 peak 15861 weight 1.00000E+00 volume 1.77031E+05 ppm1 4.470 ppm2 4.759
ASSI {1669} (( resid 170 and name HA )) (( resid 170 and name HN )) 3.492 1.792 2.692 peak 15865 weight 1.00000E+00 volume 2.26066E+05 ppm1 4.477 ppm2 7.299 !1
ASSI {1670} (( resid 170 and name HA )) (( resid 171 and name HN )) 2.995 1.195 1.195 peak 15868 weight 1.00000E+00 volume 7.96266E+05 ppm1 4.468 ppm2 8.538
ASSI {1671} (( resid 170 and name HA )) (( resid 172 and name HN )) 3.433 1.733 3.413 peak 15869 weight 1.00000E+00 volume 2.43732E+05 ppm1 4.469 ppm2 8.354 !2
ASSI {1672} (( resid 170 and name HA )) (( resid 170 and name HB )) 3.006 1.207 1.207 peak 19261 weight 1.00000E+00 volume 7.84844E+05 ppm1 1.604 ppm2 4.454
ASSI {1673} (( resid 170 and name HB )) (( resid 171 and name HN )) 3.179 1.38 1.38 peak 19267 weight 1.00000E+00 volume 4.77926E+05 ppm1 1.610 ppm2 8.534
ASSI {1674} (( resid 171 and name HG2 )) (( resid 171 and name HA )) 2.817 1.017 1.017 peak 12453 weight 1.00000E+00 volume 1.35990E+06 ppm1 2.332 ppm2 4.757
ASSI {1675} (( resid 171 and name HG2 )) (( resid 172 and name HN )) 3.23 1.43 1.43 peak 12462 weight 1.00000E+00 volume 4.08050E+05 ppm1 2.335 ppm2 8.360
ASSI {1676} (( resid 171 and name HB1 )) (( resid 171 and name HA )) 3.371 1.571 1.571 peak 13676 weight 1.00000E+00 volume 3.02179E+05 ppm1 1.476 ppm2 4.743
ASSI {1677} ( resid 98 and name HG2#) (( resid 171 and name HA )) 3.089 1.389 4.579 peak 20387 weight 1.00000E+00 volume 1.99610E+06 ppm1 0.413 ppm2 4.762 !3
ASSI {1678} (( resid 172 and name HA )) (( resid 173 and name HA )) 3.449 1.649 1.649 peak 10636 weight 1.00000E+00 volume 2.48873E+05 ppm1 4.564 ppm2 6.377
ASSI {1679} (( resid 172 and name HA )) ( resid 98 and name HG2#) 4.012 2.312 3.482 peak 20385 weight 1.00000E+00 volume 2.36730E+05 ppm1 0.410 ppm2 4.562 !1
ASSI {1680} ( resid 172 and name HB# ) (( resid 173 and name HA )) 3.723 1.923 1.923 peak 20621 weight 1.00000E+00 volume 1.29205E+05 ppm1 6.372 ppm2 4.195
ASSI {1681} (( resid 172 and name HA )) ( resid 172 and name HB# ) 2.799 0.999 0.999 peak 21053 weight 1.00000E+00 volume 1.43182E+06 ppm1 4.557 ppm2 4.227
ASSI {1682} (( resid 173 and name HA )) (( resid 174 and name HG2 )) 3.412 1.611 1.611 peak 12202 weight 1.00000E+00 volume 2.80908E+05 ppm1 1.277 ppm2 6.378
ASSI {1683} (( resid 173 and name HA )) (( resid 174 and name HG1 )) 3.543 1.744 1.744 peak 14506 weight 1.00000E+00 volume 1.99467E+05 ppm1 1.546 ppm2 6.374
ASSI {1684} (( resid 174 and name HB1 )) (( resid 173 and name HA )) 3.344 1.544 1.544 peak 15423 weight 1.00000E+00 volume 3.13957E+05 ppm1 1.733 ppm2 6.371
ASSI {1685} (( resid 174 and name HB2 )) (( resid 173 and name HA )) 3.411 1.711 2.391 peak 15424 weight 1.00000E+00 volume 2.71580E+05 ppm1 1.666 ppm2 6.370 !1
ASSI {1686} (( resid 174 and name HD1 )) (( resid 173 and name HA )) 3.128 1.428 2.509 peak 16590 weight 1.00000E+00 volume 5.75928E+05 ppm1 2.166 ppm2 6.369 !1
ASSI {1687} (( resid 173 and name HB1 )) (( resid 174 and name HA )) 3.537 1.837 2.186 peak 18072 weight 1.00000E+00 volume 2.05841E+05 ppm1 5.264 ppm2 3.517 !1
ASSI {1688} (( resid 173 and name HA )) (( resid 173 and name HB2 )) 3.196 1.396 1.396 peak 20622 weight 1.00000E+00 volume 4.79909E+05 ppm1 6.369 ppm2 3.736
ASSI {1689} (( resid 173 and name HA )) (( resid 173 and name HB1 )) 3.018 1.217 1.217 peak 20623 weight 1.00000E+00 volume 7.71579E+05 ppm1 6.368 ppm2 3.507
ASSI {1690} (( resid 175 and name HB1 )) (( resid 174 and name HA )) 3.792 1.992 1.992 peak 11676 weight 1.00000E+00 volume 1.15618E+05 ppm1 0.808 ppm2 5.264
ASSI {1691} ( resid 175 and name HD# ) (( resid 174 and name HA )) 3.325 1.625 2.195 peak 11843 weight 1.00000E+00 volume 3.17087E+05 ppm1 2.804 ppm2 5.245 !1
ASSI {1692} (( resid 174 and name HG2 )) (( resid 174 and name HA )) 3.323 1.523 1.523 peak 12201 weight 1.00000E+00 volume 3.52268E+05 ppm1 1.286 ppm2 5.248
ASSI {1693} (( resid 174 and name HG1 )) (( resid 175 and name HN )) 3.69 1.89 1.89 peak 14513 weight 1.00000E+00 volume 1.37984E+05 ppm1 1.547 ppm2 8.505
ASSI {1694} (( resid 174 and name HG2 )) (( resid 175 and name HN )) 3.438 1.738 2.148 peak 14514 weight 1.00000E+00 volume 2.73853E+05 ppm1 1.288 ppm2 8.503 !1
ASSI {1695} (( resid 174 and name HB1 )) (( resid 174 and name HA )) 3.043 1.243 1.243 peak 15420 weight 1.00000E+00 volume 7.18031E+05 ppm1 1.733 ppm2 5.247
ASSI {1696} (( resid 174 and name HB1 )) (( resid 175 and name HN )) 3.279 1.478 1.478 peak 15428 weight 1.00000E+00 volume 3.70291E+05 ppm1 1.735 ppm2 8.485
ASSI {1697} (( resid 174 and name HB2 )) (( resid 175 and name HN )) 3.304 1.504 1.504 peak 15429 weight 1.00000E+00 volume 3.54319E+05 ppm1 1.667 ppm2 8.488
ASSI {1698} (( resid 174 and name HB2 )) (( resid 174 and name HN )) 3.66 1.86 1.86 peak 15433 weight 1.00000E+00 volume 1.56101E+05 ppm1 1.667 ppm2 9.540
ASSI {1699} (( resid 174 and name HD1 )) (( resid 174 and name HA )) 3.634 1.834 1.834 peak 16584 weight 1.00000E+00 volume 1.56930E+05 ppm1 2.168 ppm2 5.245
ASSI {1700} (( resid 174 and name HD2 )) (( resid 174 and name HA )) 3.295 1.495 1.495 peak 16585 weight 1.00000E+00 volume 3.56522E+05 ppm1 2.377 ppm2 5.257
ASSI {1701} (( resid 174 and name HG1 )) (( resid 174 and name HA )) 3.167 1.367 1.367 peak 18078 weight 1.00000E+00 volume 4.95204E+05 ppm1 5.255 ppm2 1.548
ASSI {1702} (( resid 175 and name HN )) (( resid 174 and name HA )) 3.07 1.27 1.27 peak 18092 weight 1.00000E+00 volume 6.52229E+05 ppm1 5.258 ppm2 8.483
ASSI {1703} (( resid 176 and name HG11)) (( resid 175 and name HA )) 3.644 1.845 1.845 peak 11559 weight 1.00000E+00 volume 1.72504E+05 ppm1 0.889 ppm2 3.572
ASSI {1704} (( resid 175 and name HB1 )) (( resid 175 and name HA )) 3.619 1.819 1.819 peak 11674 weight 1.00000E+00 volume 1.69383E+05 ppm1 0.804 ppm2 3.561
ASSI {1705} (( resid 175 and name HB2 )) (( resid 175 and name HA )) 3.534 1.734 1.734 peak 11675 weight 1.00000E+00 volume 2.03907E+05 ppm1 0.166 ppm2 3.562
ASSI {1706} (( resid 175 and name HB1 )) (( resid 175 and name HN )) 3.603 1.803 1.803 peak 11685 weight 1.00000E+00 volume 1.69824E+05 ppm1 0.802 ppm2 8.480
ASSI {1707} (( resid 175 and name HB2 )) (( resid 175 and name HN )) 3.595 1.794 1.794 peak 11686 weight 1.00000E+00 volume 1.81017E+05 ppm1 0.163 ppm2 8.488
ASSI {1708} ( resid 175 and name HD# ) (( resid 175 and name HN )) 3.264 1.464 1.464 peak 11847 weight 1.00000E+00 volume 3.54832E+05 ppm1 2.804 ppm2 8.483
ASSI {1709} (( resid 176 and name HA )) (( resid 175 and name HA )) 3.221 1.421 1.421 peak 11988 weight 1.00000E+00 volume 4.46861E+05 ppm1 4.050 ppm2 3.572
ASSI {1710} ( resid 175 and name HD# ) (( resid 175 and name HA )) 3.75 1.95 1.95 peak 13625 weight 1.00000E+00 volume 1.27609E+05 ppm1 3.562 ppm2 2.788
ASSI {1711} (( resid 176 and name HB )) (( resid 175 and name HA )) 3.326 1.526 1.526 peak 13627 weight 1.00000E+00 volume 3.44411E+05 ppm1 3.575 ppm2 1.635
ASSI {1712} (( resid 176 and name HG12)) (( resid 175 and name HA )) 3.468 1.667 1.667 peak 13628 weight 1.00000E+00 volume 2.34373E+05 ppm1 3.564 ppm2 1.385
ASSI {1713} (( resid 176 and name HA )) (( resid 176 and name HG11)) 3.083 1.284 1.284 peak 11565 weight 1.00000E+00 volume 6.27464E+05 ppm1 0.881 ppm2 4.043
ASSI {1714} (( resid 176 and name HA )) (( resid 176 and name HB )) 2.997 1.197 1.197 peak 11991 weight 1.00000E+00 volume 8.18685E+05 ppm1 4.050 ppm2 1.628
ASSI {1715} (( resid 176 and name HA )) (( resid 176 and name HG12)) 2.979 1.179 1.179 peak 11992 weight 1.00000E+00 volume 8.86274E+05 ppm1 4.051 ppm2 1.382
ASSI {1716} (( resid 177 and name HA )) ( resid 176 and name HG2#) 3.557 1.757 1.757 peak 12417 weight 1.00000E+00 volume 6.04223E+05 ppm1 0.766 ppm2 4.201
ASSI {1717} ( resid 176 and name HG2#) (( resid 176 and name HN )) 3.425 1.625 1.625 peak 12422 weight 1.00000E+00 volume 8.54706E+05 ppm1 0.761 ppm2 7.884
ASSI {1718} ( resid 177 and name HG# ) (( resid 176 and name HA )) 3.109 1.308 1.308 peak 15559 weight 1.00000E+00 volume 1.98031E+06 ppm1 0.575 ppm2 4.043
ASSI {1719} (( resid 177 and name HB )) (( resid 176 and name HA )) 3.079 1.379 2.848 peak 15895 weight 1.00000E+00 volume 5.97642E+05 ppm1 1.984 ppm2 4.060 !1
ASSI {1720} ( resid 176 and name HD1#) (( resid 47 and name HN )) 4.117 2.417 2.817 peak 17455 weight 1.00000E+00 volume 1.87811E+05 ppm1 0.652 ppm2 8.595 !1
ASSI {1721} (( resid 177 and name HA )) (( resid 176 and name HB )) 2.521 0.821 2.531 peak 18162 weight 1.00000E+00 volume 4.15166E+06 ppm1 4.189 ppm2 1.645 !2
ASSI {1722} (( resid 177 and name HB )) (( resid 177 and name HA )) 2.61 0.8095 0.8095 peak 15894 weight 1.00000E+00 volume 2.87972E+06 ppm1 1.983 ppm2 4.179
ASSI {1723} (( resid 177 and name HB )) (( resid 178 and name HN )) 2.859 1.159 1.589 peak 15896 weight 1.00000E+00 volume 1.19468E+06 ppm1 1.985 ppm2 7.907 !1
ASSI {1724} (( resid 177 and name HB )) (( resid 177 and name HN )) 3.064 1.264 1.264 peak 15897 weight 1.00000E+00 volume 6.47992E+05 ppm1 1.982 ppm2 8.074
ASSI {1725} ( resid 177 and name HG# ) (( resid 177 and name HA )) 2.841 1.042 1.042 peak 18173 weight 1.00000E+00 volume 4.04329E+06 ppm1 4.190 ppm2 0.576
ASSI {1726} (( resid 178 and name HA )) ( resid 177 and name HG# ) 3.181 1.381 1.381 peak 20081 weight 1.00000E+00 volume 1.58616E+06 ppm1 4.092 ppm2 0.584
ASSI {1727} (( resid 178 and name HA )) (( resid 177 and name HN )) 3.146 1.446 2.516 peak 20083 weight 1.00000E+00 volume 4.91619E+05 ppm1 4.092 ppm2 8.077 !1
ASSI {1728} (( resid 178 and name HA )) (( resid 178 and name HB2 )) 2.598 0.7975 0.7975 peak 11373 weight 1.00000E+00 volume 2.94080E+06 ppm1 1.839 ppm2 4.098
ASSI {1729} (( resid 178 and name HB2 )) (( resid 178 and name HN )) 2.931 1.131 1.131 peak 11375 weight 1.00000E+00 volume 9.74933E+05 ppm1 1.838 ppm2 7.916
ASSI {1730} (( resid 178 and name HG2 )) (( resid 178 and name HN )) 3.169 1.469 2.269 peak 17356 weight 1.00000E+00 volume 5.02458E+05 ppm1 2.206 ppm2 7.925 !1
ASSI {1731} (( resid 178 and name HG1 )) (( resid 178 and name HN )) 3.307 1.607 2.057 peak 17357 weight 1.00000E+00 volume 3.31688E+05 ppm1 2.161 ppm2 7.925 !1
ASSI {1732} (( resid 178 and name HA )) (( resid 178 and name HG1 )) 2.504 0.804 1.954 peak 20077 weight 1.00000E+00 volume 4.33955E+06 ppm1 4.093 ppm2 2.169 !2
ASSI {1733} (( resid 178 and name HA )) ( resid 88 and name HD2#) 3.051 1.351 2.881 peak 20532 weight 1.00000E+00 volume 2.27495E+06 ppm1 0.790 ppm2 4.103 !2
!ASSI {1734} (( resid 30 and name HB2 )) (( resid 27 and name HA )) 3.48 1.78 5.04 peak 18973 weight 1.00000E+00 volume 2.24633E+05 ppm1 5.019 ppm2 2.922 !4
!ASSI {1735} ( resid 133 and name HD# ) (( resid 154 and name HN )) 3.949 2.249 4.089 peak 18680 weight 1.00000E+00 volume 2.61988E+05 ppm1 0.752 ppm2 8.308 !3
!ASSI {1736} (( resid 20 and name HA )) (( resid 13 and name HB1 )) 3.711 2.011 6.271 peak 16795 weight 1.00000E+00 volume 1.31116E+05 ppm1 5.716 ppm2 2.357 !3
!ASSI {1737} (( resid 78 and name HB2 )) (( resid 71 and name HA )) 3.691 1.991 5.83 peak 15746 weight 1.00000E+00 volume 1.52072E+05 ppm1 3.818 ppm2 3.122 !3
!ASSI {1738} (( resid 141 and name HG1 )) (( resid 148 and name HA )) 3.627 1.927 4.857 peak 17871 weight 1.00000E+00 volume 1.64832E+05 ppm1 2.650 ppm2 4.085 !3
!ASSI {1739} ( resid 170 and name HG1#) (( resid 99 and name HN )) 3.878 2.178 4.958 peak 10875 weight 1.00000E+00 volume 3.30363E+05 ppm1 0.476 ppm2 8.090 !4
!ASSI {1740} (( resid 7 and name HA )) ( resid 40 and name HG2#) 4.032 2.332 4.012 peak 17667 weight 1.00000E+00 volume 2.14707E+05 ppm1 5.000 ppm2 0.254 !2
!ASSI {1741} (( resid 63 and name HA )) (( resid 44 and name HA2 )) 3.859 2.159 6.208 peak 18776 weight 1.00000E+00 volume 9.92371E+04 ppm1 4.086 ppm2 5.065 !3
!ASSI {1742} (( resid 88 and name HA )) (( resid 45 and name HA1 )) 3.584 1.884 4.974 peak 19588 weight 1.00000E+00 volume 1.82704E+05 ppm1 4.541 ppm2 3.852 !3
!ASSI {1743} (( resid 79 and name HD2 )) (( resid 81 and name HA )) 3.442 1.742 4.602 peak 16691 weight 1.00000E+00 volume 2.63510E+05 ppm1 3.368 ppm2 3.177 !4
!ASSI {1744} (( resid 109 and name HA )) (( resid 124 and name HG2 )) 3.584 1.884 5.074 peak 19915 weight 1.00000E+00 volume 1.85078E+05 ppm1 2.564 ppm2 4.594 !3
!ASSI {1745} (( resid 96 and name HG11)) (( resid 110 and name HN )) 3.607 1.907 4.857 peak 11296 weight 1.00000E+00 volume 1.75402E+05 ppm1 0.149 ppm2 8.822 !3
!ASSI {1746} (( resid 141 and name HA )) (( resid 148 and name HB1 )) 3.485 1.785 4.595 peak 11961 weight 1.00000E+00 volume 2.20547E+05 ppm1 1.666 ppm2 4.423 !2
!ASSI {1747} (( resid 172 and name HA )) (( resid 143 and name HD2 )) 2.562 0.862 6.592 peak 22787 weight 1.00000E+00 volume 3.31484E+06 ppm1 3.620 ppm2 4.543 !4
!ASSI {1748} ( resid 176 and name HD1#) (( resid 152 and name HN )) 4.12 2.42 3.91 peak 17457 weight 1.00000E+00 volume 1.84329E+05 ppm1 0.650 ppm2 9.330 !2
!ASSI {1749} (( resid 131 and name HB2 )) (( resid 156 and name HA )) 3.335 1.635 4.785 peak 12225 weight 1.00000E+00 volume 3.25396E+05 ppm1 1.877 ppm2 3.948 !3
!ASSI {1750} (( resid 10 and name HA )) (( resid 67 and name HB1 )) 3.681 1.981 4.601 peak 16894 weight 1.00000E+00 volume 1.40881E+05 ppm1 3.813 ppm2 4.631 !3
!ASSI {1751} (( resid 34 and name HB2 )) (( resid 19 and name HA )) 3.376 1.676 5.006 peak 18732 weight 1.00000E+00 volume 2.97956E+05 ppm1 4.199 ppm2 1.290 !4
!ASSI {1752} (( resid 24 and name HA )) (( resid 44 and name HA2 )) 3.014 1.314 6.805 peak 17070 weight 1.00000E+00 volume 7.22000E+05 ppm1 5.277 ppm2 4.090 !4
!ASSI {1753} (( resid 7 and name HA )) (( resid 43 and name HG2 )) 3.413 1.713 5.024 peak 17659 weight 1.00000E+00 volume 2.63737E+05 ppm1 5.000 ppm2 2.224 !3
!ASSI {1754} (( resid 47 and name HA )) ( resid 84 and name HD# ) 3.502 1.802 4.572 peak 22856 weight 1.00000E+00 volume 2.17546E+05 ppm1 2.380 ppm2 4.811 !3
!ASSI {1755} (( resid 102 and name HA1 )) (( resid 106 and name HN )) 2.895 1.195 6.995 peak 14839 weight 1.00000E+00 volume 9.60026E+05 ppm1 3.841 ppm2 8.372 !3
!ASSI {1756} (( resid 135 and name HA1 )) (( resid 86 and name HA )) 3.476 1.776 5.806 peak 19404 weight 1.00000E+00 volume 2.39198E+05 ppm1 3.666 ppm2 3.234 !3
!ASSI {1757} (( resid 141 and name HG2 )) (( resid 167 and name HA )) 2.942 1.242 7.002 peak 15144 weight 1.00000E+00 volume 9.58950E+05 ppm1 4.934 ppm2 2.349 !4
!ASSI {1758} (( resid 61 and name HB )) (( resid 150 and name HA )) 3.015 1.315 5.435 peak 18027 weight 1.00000E+00 volume 7.37996E+05 ppm1 4.940 ppm2 2.052 !3
!ASSI {1759} ( resid 56 and name HB# ) (( resid 51 and name HA )) 3.588 1.888 4.588 peak 16055 weight 1.00000E+00 volume 5.62506E+05 ppm1 1.258 ppm2 4.725 !3
!ASSI {1760} ( resid 152 and name HD# ) (( resid 162 and name HA )) 4.41 2.71 3.761 peak 14799 weight 1.00000E+00 volume 1.05079E+05 ppm1 4.592 ppm2 -0.576 !2
!ASSI {1761} (( resid 100 and name HG2 )) (( resid 108 and name HA )) 3.072 1.372 5.922 peak 17876 weight 1.00000E+00 volume 6.53282E+05 ppm1 2.332 ppm2 4.962 !2
!ASSI {1762} (( resid 130 and name HB2 )) (( resid 110 and name HA )) 3.297 1.597 4.817 peak 13333 weight 1.00000E+00 volume 3.84830E+05 ppm1 3.045 ppm2 5.439 !3
!ASSI {1763} ( resid 170 and name HG1#) (( resid 146 and name HN )) 3.385 1.685 5.995 peak 10868 weight 1.00000E+00 volume 9.26620E+05 ppm1 0.475 ppm2 6.146 !4
!ASSI {1764} (( resid 96 and name HG11)) (( resid 156 and name HA )) 3.689 1.989 4.639 peak 11287 weight 1.00000E+00 volume 1.53160E+05 ppm1 0.154 ppm2 3.947 !3
!ASSI {1765} (( resid 100 and name HG1 )) (( resid 108 and name HA )) 3.614 1.914 4.954 peak 14332 weight 1.00000E+00 volume 1.70700E+05 ppm1 4.940 ppm2 2.700 !2
!ASSI {1766} (( resid 101 and name HG1 )) (( resid 108 and name HA )) 3.595 1.895 4.675 peak 14339 weight 1.00000E+00 volume 1.78167E+05 ppm1 4.939 ppm2 1.195 !3
!ASSI {1767} (( resid 157 and name HB2 )) (( resid 103 and name HA )) 3.484 1.784 5.704 peak 18133 weight 1.00000E+00 volume 2.30253E+05 ppm1 3.080 ppm2 2.785 !2
!ASSI {1768} (( resid 141 and name HA )) (( resid 127 and name HN )) 3.362 1.662 4.732 peak 15889 weight 1.00000E+00 volume 3.19595E+05 ppm1 4.411 ppm2 8.116 !3
!ASSI {1769} (( resid 151 and name HG )) (( resid 176 and name HN )) 3.468 1.768 6.937 peak 18210 weight 1.00000E+00 volume 2.33807E+05 ppm1 1.360 ppm2 7.877 !4
!ASSI {1770} (( resid 96 and name HG12)) (( resid 156 and name HA )) 3.629 1.929 6.159 peak 11286 weight 1.00000E+00 volume 1.56457E+05 ppm1 0.896 ppm2 3.957 !3
!ASSI {1771} ( resid 49 and name HG1#) (( resid 86 and name HA )) 4.368 2.668 4.578 peak 23772 weight 1.00000E+00 volume 1.04636E+05 ppm1 3.681 ppm2 1.094 !2
!ASSI {1772} (( resid 137 and name HB1 )) (( resid 174 and name HA )) 3.514 1.814 6.154 peak 18074 weight 1.00000E+00 volume 2.07692E+05 ppm1 5.263 ppm2 3.060 !4
!ASSI {1773} (( resid 69 and name HG2 )) (( resid 38 and name HN )) 3.288 1.588 5.819 peak 17997 weight 1.00000E+00 volume 3.64533E+05 ppm1 1.948 ppm2 8.488 !3
!ASSI {1774} (( resid 52 and name HD1 )) (( resid 80 and name HA )) 3.756 2.056 4.916 peak 18055 weight 1.00000E+00 volume 1.31569E+05 ppm1 2.988 ppm2 4.971 !3
!ASSI {1775} (( resid 83 and name HB2 )) (( resid 53 and name HA )) 3.074 1.374 6.654 peak 14578 weight 1.00000E+00 volume 6.58186E+05 ppm1 3.962 ppm2 3.715 !3
!ASSI {1776} ( resid 172 and name HB# ) (( resid 146 and name HA )) 3.332 1.632 4.682 peak 17337 weight 1.00000E+00 volume 3.75992E+05 ppm1 4.859 ppm2 4.201 !3
!ASSI {1777} (( resid 148 and name HD2 )) (( resid 150 and name HA )) 3.036 1.336 5.176 peak 18023 weight 1.00000E+00 volume 6.89537E+05 ppm1 4.934 ppm2 3.106 !3
!ASSI {1778} ( resid 152 and name HD# ) (( resid 149 and name HA )) 3.499 1.799 6.449 peak 15475 weight 1.00000E+00 volume 7.03981E+05 ppm1 -0.557 ppm2 4.875 !3
!ASSI {1779} (( resid 71 and name HB1 )) (( resid 76 and name HA )) 3.532 1.832 5.572 peak 20607 weight 1.00000E+00 volume 1.95254E+05 ppm1 4.331 ppm2 1.840 !3
!ASSI {1780} (( resid 104 and name HB2 )) (( resid 156 and name HA )) 2.937 1.237 7.897 peak 15307 weight 1.00000E+00 volume 1.05624E+06 ppm1 3.941 ppm2 2.074 !3
!ASSI {1781} (( resid 165 and name HA )) (( resid 141 and name HB1 )) 3.615 1.915 5.555 peak 13820 weight 1.00000E+00 volume 1.75181E+05 ppm1 4.506 ppm2 2.551 !3
!ASSI {1782} (( resid 151 and name HB2 )) (( resid 47 and name HA )) 3.299 1.599 6.339 peak 18583 weight 1.00000E+00 volume 3.37066E+05 ppm1 4.815 ppm2 1.890 !3
!ASSI {1783} ( resid 152 and name HD# ) (( resid 160 and name HA )) 3.433 1.733 4.673 peak 15464 weight 1.00000E+00 volume 7.28483E+05 ppm1 -0.570 ppm2 1.070 !3
!ASSI {1784} (( resid 69 and name HG1 )) (( resid 38 and name HN )) 3.28 1.58 6.71 peak 17996 weight 1.00000E+00 volume 3.71640E+05 ppm1 2.068 ppm2 8.490 !3
!ASSI {1785} (( resid 76 and name HA )) (( resid 70 and name HB1 )) 3.521 1.821 5.341 peak 20606 weight 1.00000E+00 volume 1.95333E+05 ppm1 4.322 ppm2 2.312 !3
!ASSI {1786} (( resid 124 and name HB1 )) (( resid 120 and name HA )) 2.672 0.972 6.882 peak 13514 weight 1.00000E+00 volume 2.30453E+06 ppm1 3.880 ppm2 2.191 !2
!ASSI {1787} ( resid 127 and name HG2#) (( resid 140 and name HN )) 3.583 1.883 4.593 peak 21092 weight 1.00000E+00 volume 5.99374E+05 ppm1 1.008 ppm2 8.970 !3
!ASSI {1788} (( resid 160 and name HD1 )) (( resid 166 and name HA )) 3.669 1.969 5.159 peak 20789 weight 1.00000E+00 volume 1.51199E+05 ppm1 4.192 ppm2 3.424 !3
!ASSI {1789} (( resid 165 and name HA )) (( resid 168 and name HD1 )) 3.42 1.72 5.009 peak 13824 weight 1.00000E+00 volume 2.41891E+05 ppm1 4.502 ppm2 3.662 !3
!ASSI {1790} (( resid 81 and name HB1 )) (( resid 58 and name HN )) 3.971 2.271 5.001 peak 19174 weight 1.00000E+00 volume 8.65965E+04 ppm1 3.328 ppm2 8.294 !2
!ASSI {1791} ( resid 28 and name HB# ) (( resid 26 and name HN )) 3.87 2.17 4.81 peak 21108 weight 1.00000E+00 volume 3.11352E+05 ppm1 1.376 ppm2 8.160 !3
!ASSI {1792} ( resid 84 and name HB# ) (( resid 28 and name HN )) 3.569 1.869 5.199 peak 11869 weight 1.00000E+00 volume 1.98441E+05 ppm1 1.693 ppm2 9.241 !3
!ASSI {1793} (( resid 77 and name HA )) (( resid 38 and name HA )) 3.492 1.792 5.162 peak 15058 weight 1.00000E+00 volume 2.28217E+05 ppm1 5.293 ppm2 3.610 !3
!ASSI {1794} (( resid 41 and name HA )) (( resid 73 and name HB1 )) 3.725 2.025 4.845 peak 12361 weight 1.00000E+00 volume 1.45605E+05 ppm1 2.564 ppm2 4.980 !3
!ASSI {1795} (( resid 52 and name HD2 )) (( resid 80 and name HA )) 3.788 2.088 5.149 peak 18056 weight 1.00000E+00 volume 1.21520E+05 ppm1 3.084 ppm2 4.962 !3
!ASSI {1796} ( resid 9 and name HG2#) (( resid 68 and name HA )) 3.405 1.705 4.835 peak 11727 weight 1.00000E+00 volume 6.42185E+05 ppm1 0.549 ppm2 3.670 !3
!ASSI {1797} (( resid 116 and name HD1 )) (( resid 113 and name HA )) 3.559 1.859 4.759 peak 22432 weight 1.00000E+00 volume 1.97652E+05 ppm1 3.970 ppm2 4.738 !3
!ASSI {1798} (( resid 117 and name HA )) ( resid 142 and name HD2#) 3.481 1.781 5.401 peak 21297 weight 1.00000E+00 volume 7.26654E+05 ppm1 0.892 ppm2 4.936 !3
!ASSI {1799} (( resid 172 and name HA )) (( resid 174 and name HG1 )) 3.189 1.489 5.739 peak 10626 weight 1.00000E+00 volume 4.76653E+05 ppm1 4.559 ppm2 1.542 !3
!ASSI {1800} (( resid 85 and name HA )) (( resid 23 and name HB2 )) 3.072 1.372 7.882 peak 13320 weight 1.00000E+00 volume 6.59793E+05 ppm1 3.044 ppm2 3.213 !4
!ASSI {1801} (( resid 85 and name HA )) (( resid 23 and name HB1 )) 3.322 1.622 6.892 peak 13321 weight 1.00000E+00 volume 3.47938E+05 ppm1 2.450 ppm2 3.228 !3
!ASSI {1802} (( resid 108 and name HA )) (( resid 129 and name HB2 )) 3.431 1.731 7.221 peak 14328 weight 1.00000E+00 volume 2.58164E+05 ppm1 4.938 ppm2 4.307 !4
!ASSI {1803} (( resid 115 and name HB2 )) (( resid 122 and name HA )) 3.24 1.54 7.531 peak 10702 weight 1.00000E+00 volume 4.17723E+05 ppm1 4.382 ppm2 1.015 !4
!ASSI {1804} ( resid 136 and name HG2#) (( resid 174 and name HN )) 3.76 2.06 6.35 peak 21156 weight 1.00000E+00 volume 3.92986E+05 ppm1 0.892 ppm2 9.555 !2
!ASSI {1805} ( resid 170 and name HG1#) (( resid 174 and name HA )) 4.19 2.49 5.91 peak 10864 weight 1.00000E+00 volume 1.68632E+05 ppm1 0.474 ppm2 5.259 !3
ASSI {0} ( resid 4 and name HG2#) ( resid 1 and name HA# ) 4.067 2.367 3.568 peak 18968 weight 1.00000E+00 volume 2.08781E+05 ppm1 3.897 ppm2 1.237 !2
ASSI {1} (( resid 3 and name HG1 )) ( resid 1 and name HA# ) 3.407 1.707 4.037 peak 18969 weight 1.00000E+00 volume 2.80422E+05 ppm1 3.898 ppm2 1.428 !2
ASSI {2} (( resid 3 and name HG1 )) (( resid 2 and name HB1 )) 3.357 1.657 2.078 peak 18752 weight 1.00000E+00 volume 3.13611E+05 ppm1 3.894 ppm2 1.440 !1
ASSI {3} (( resid 3 and name HG2 )) (( resid 2 and name HB2 )) 3.511 1.811 2.221 peak 18753 weight 1.00000E+00 volume 2.16081E+05 ppm1 3.858 ppm2 1.480 !1
ASSI {4} (( resid 3 and name HG1 )) (( resid 2 and name HB2 )) 3.485 1.685 1.685 peak 18754 weight 1.00000E+00 volume 2.14525E+05 ppm1 3.859 ppm2 1.440
ASSI {5} (( resid 3 and name HG2 )) (( resid 2 and name HB1 )) 3.375 1.675 2.735 peak 18755 weight 1.00000E+00 volume 2.92763E+05 ppm1 3.894 ppm2 1.473 !2
ASSI {6} (( resid 3 and name HB1 )) (( resid 3 and name HB2 )) 2.046 0.246 0.246 peak 16389 weight 1.00000E+00 volume 3.22590E+07 ppm1 1.799 ppm2 1.914
ASSI {7} ( resid 3 and name HE# ) (( resid 3 and name HB1 )) 3.46 1.659 1.659 peak 16394 weight 1.00000E+00 volume 2.27022E+05 ppm1 1.905 ppm2 3.011
ASSI {8} ( resid 3 and name HE# ) (( resid 3 and name HB2 )) 3.383 1.583 1.583 peak 16395 weight 1.00000E+00 volume 2.74061E+05 ppm1 1.803 ppm2 3.018
ASSI {9} (( resid 3 and name HG2 )) ( resid 3 and name HD# ) 2.493 0.693 0.693 peak 17882 weight 1.00000E+00 volume 4.50293E+06 ppm1 1.481 ppm2 1.668
ASSI {10} (( resid 3 and name HG1 )) ( resid 3 and name HD# ) 2.421 0.621 0.621 peak 17883 weight 1.00000E+00 volume 6.08049E+06 ppm1 1.436 ppm2 1.676
ASSI {11} (( resid 3 and name HG1 )) (( resid 3 and name HG2 )) 1.878 0.078 0.078 peak 17885 weight 1.00000E+00 volume 8.28133E+07 ppm1 1.475 ppm2 1.426
ASSI {12} (( resid 3 and name HG2 )) ( resid 3 and name HE# ) 2.961 1.161 1.161 peak 17893 weight 1.00000E+00 volume 8.73704E+05 ppm1 1.480 ppm2 3.000
ASSI {13} (( resid 3 and name HG1 )) ( resid 3 and name HE# ) 2.999 1.199 1.199 peak 17894 weight 1.00000E+00 volume 7.76279E+05 ppm1 1.437 ppm2 3.000
ASSI {14} ( resid 5 and name HA# ) (( resid 4 and name HB )) 2.978 1.278 2.618 peak 14190 weight 1.00000E+00 volume 9.95638E+05 ppm1 4.290 ppm2 4.007 !2
ASSI {15} ( resid 4 and name HG2#) (( resid 4 and name HB )) 2.628 0.828 0.828 peak 17385 weight 1.00000E+00 volume 8.49659E+06 ppm1 1.215 ppm2 4.306
ASSI {16} ( resid 6 and name HG2#) ( resid 5 and name HA# ) 3.429 1.63 1.63 peak 13809 weight 1.00000E+00 volume 8.32629E+05 ppm1 3.995 ppm2 1.000
ASSI {17} (( resid 7 and name HG2 )) ( resid 5 and name HA# ) 3.32 1.62 4.9 peak 13811 weight 1.00000E+00 volume 3.72389E+05 ppm1 3.996 ppm2 1.198 !2
ASSI {18} ( resid 5 and name HA# ) (( resid 7 and name HB1 )) 3.522 1.822 2.632 peak 13813 weight 1.00000E+00 volume 2.11455E+05 ppm1 4.000 ppm2 1.656 !1
ASSI {19} ( resid 6 and name HG2#) ( resid 85 and name HB# ) 3.336 1.536 1.536 peak 13857 weight 1.00000E+00 volume 3.25650E+06 ppm1 0.992 ppm2 0.145
ASSI {20} (( resid 7 and name HE1 )) ( resid 6 and name HG2#) 3.954 2.254 5.634 peak 19579 weight 1.00000E+00 volume 2.50847E+05 ppm1 2.728 ppm2 0.985 !2
ASSI {21} (( resid 7 and name HE2 )) ( resid 6 and name HG2#) 3.933 2.233 5.543 peak 19580 weight 1.00000E+00 volume 2.68469E+05 ppm1 2.689 ppm2 0.979 !2
ASSI {22} (( resid 7 and name HG1 )) ( resid 8 and name HD1#) 4.141 2.341 2.341 peak 10926 weight 1.00000E+00 volume 1.79913E+05 ppm1 1.180 ppm2 -0.051
ASSI {23} (( resid 7 and name HB1 )) (( resid 7 and name HD2 )) 2.266 0.566 1.376 peak 15732 weight 1.00000E+00 volume 1.05125E+07 ppm1 1.481 ppm2 1.641 !1
ASSI {24} (( resid 7 and name HE1 )) (( resid 7 and name HD2 )) 2.641 0.841 0.841 peak 15737 weight 1.00000E+00 volume 2.49180E+06 ppm1 1.484 ppm2 2.729
ASSI {25} (( resid 7 and name HG2 )) ( resid 8 and name HG2#) 4.021 2.22 2.22 peak 17252 weight 1.00000E+00 volume 2.08548E+05 ppm1 1.207 ppm2 -0.551
ASSI {26} (( resid 7 and name HE2 )) (( resid 7 and name HG2 )) 2.867 1.067 1.067 peak 17264 weight 1.00000E+00 volume 1.22320E+06 ppm1 1.210 ppm2 2.687
ASSI {27} (( resid 7 and name HE1 )) (( resid 7 and name HG2 )) 2.899 1.099 1.099 peak 17265 weight 1.00000E+00 volume 1.08375E+06 ppm1 1.210 ppm2 2.729
ASSI {28} (( resid 7 and name HG2 )) (( resid 9 and name HB )) 3.866 2.066 2.066 peak 17269 weight 1.00000E+00 volume -1.08604E+05 ppm1 1.211 ppm2 3.513
ASSI {29} (( resid 8 and name HG11)) (( resid 7 and name HD1 )) 3.592 1.892 5.192 peak 18932 weight 1.00000E+00 volume 1.80751E+05 ppm1 0.523 ppm2 1.430 !1
ASSI {30} (( resid 7 and name HE2 )) (( resid 7 and name HB1 )) 2.958 1.158 1.158 peak 19568 weight 1.00000E+00 volume 8.92885E+05 ppm1 2.695 ppm2 1.643
ASSI {31} (( resid 7 and name HE1 )) (( resid 7 and name HG1 )) 2.7 0.9 0.9 peak 19575 weight 1.00000E+00 volume 2.03323E+06 ppm1 2.729 ppm2 1.169
ASSI {32} (( resid 7 and name HE2 )) (( resid 7 and name HG1 )) 2.795 0.995 0.995 peak 19578 weight 1.00000E+00 volume 1.52210E+06 ppm1 2.688 ppm2 1.166
ASSI {33} ( resid 9 and name HG2#) (( resid 7 and name HE2 )) 4.233 2.433 2.433 peak 19584 weight 1.00000E+00 volume 1.51777E+05 ppm1 2.693 ppm2 0.550
ASSI {34} (( resid 7 and name HB1 )) ( resid 8 and name HG2#) 4.419 2.619 2.619 peak 20110 weight 1.00000E+00 volume 1.07266E+05 ppm1 1.638 ppm2 -0.568
ASSI {35} (( resid 7 and name HG1 )) (( resid 7 and name HB1 )) 2.803 1.002 1.002 peak 20497 weight 1.00000E+00 volume 1.42980E+06 ppm1 1.640 ppm2 1.180
ASSI {36} (( resid 7 and name HE1 )) (( resid 7 and name HB1 )) 2.859 1.159 1.989 peak 23836 weight 1.00000E+00 volume 1.16068E+06 ppm1 2.732 ppm2 1.646 !1
ASSI {37} ( resid 9 and name HG2#) (( resid 7 and name HE1 )) 4.166 2.366 2.366 peak 23837 weight 1.00000E+00 volume 1.61087E+05 ppm1 2.735 ppm2 0.550
ASSI {38} (( resid 83 and name HB1 )) ( resid 8 and name HD1#) 4.224 2.424 2.424 peak 10792 weight 1.00000E+00 volume 1.54483E+05 ppm1 3.611 ppm2 -0.069
ASSI {39} ( resid 80 and name HD2#) ( resid 8 and name HD1#) 4.517 2.717 2.717 peak 10925 weight 1.00000E+00 volume 2.89396E+05 ppm1 0.867 ppm2 -0.053
ASSI {40} (( resid 8 and name HG11)) ( resid 80 and name HD1#) 3.781 2.081 3.001 peak 14567 weight 1.00000E+00 volume 3.68741E+05 ppm1 1.188 ppm2 0.517 !1
ASSI {41} (( resid 8 and name HB )) ( resid 8 and name HG2#) 2.909 1.109 1.109 peak 17567 weight 1.00000E+00 volume 3.19852E+06 ppm1 -0.559 ppm2 -0.379
ASSI {42} ( resid 8 and name HG2#) ( resid 8 and name HD1#) 3.408 1.608 1.608 peak 17568 weight 1.00000E+00 volume 2.63611E+06 ppm1 -0.561 ppm2 -0.078
ASSI {43} ( resid 8 and name HG2#) ( resid 85 and name HB# ) 4.045 2.245 2.245 peak 17569 weight 1.00000E+00 volume 5.54399E+05 ppm1 -0.563 ppm2 0.123
ASSI {44} (( resid 8 and name HG11)) ( resid 8 and name HG2#) 3.399 1.599 1.599 peak 17571 weight 1.00000E+00 volume 8.80399E+05 ppm1 -0.564 ppm2 0.513
ASSI {45} (( resid 83 and name HB2 )) ( resid 8 and name HG2#) 4.152 2.352 2.352 peak 17585 weight 1.00000E+00 volume 1.87836E+05 ppm1 -0.557 ppm2 3.714
ASSI {46} (( resid 8 and name HG11)) (( resid 8 and name HG12)) 2.939 1.139 1.139 peak 18917 weight 1.00000E+00 volume 9.91375E+05 ppm1 0.518 ppm2 -0.770
ASSI {47} (( resid 8 and name HG12)) ( resid 8 and name HG2#) 3.581 1.781 1.781 peak 18918 weight 1.00000E+00 volume 5.79923E+05 ppm1 -0.793 ppm2 -0.569
ASSI {48} (( resid 8 and name HB )) (( resid 8 and name HG12)) 3.456 1.656 1.656 peak 18920 weight 1.00000E+00 volume 2.56369E+05 ppm1 -0.795 ppm2 -0.374
ASSI {49} (( resid 8 and name HG11)) ( resid 8 and name HD1#) 3.442 1.642 1.642 peak 18922 weight 1.00000E+00 volume 7.97369E+05 ppm1 0.516 ppm2 -0.061
ASSI {50} (( resid 9 and name HB )) ( resid 8 and name HG2#) 4.501 2.701 2.701 peak 20814 weight 1.00000E+00 volume 9.37970E+04 ppm1 3.520 ppm2 -0.566
ASSI {51} ( resid 9 and name HG2#) (( resid 9 and name HB )) 2.982 1.183 1.183 peak 20810 weight 1.00000E+00 volume 2.62846E+06 ppm1 3.520 ppm2 0.546
ASSI {52} (( resid 10 and name HZ )) (( resid 7 and name HG1 )) 2.811 1.111 5.161 peak 10971 weight 1.00000E+00 volume 1.48269E+06 ppm1 1.176 ppm2 6.850 !2
ASSI {53} (( resid 10 and name HB1 )) (( resid 21 and name HB1 )) 3.176 1.476 3.416 peak 11168 weight 1.00000E+00 volume 4.99477E+05 ppm1 2.795 ppm2 2.581 !2
ASSI {54} ( resid 10 and name HE# ) (( resid 23 and name HB1 )) 3.715 2.015 2.434 peak 13343 weight 1.00000E+00 volume 2.73300E+05 ppm1 2.456 ppm2 7.041 !1
ASSI {55} (( resid 10 and name HB1 )) (( resid 38 and name HB1 )) 3.257 1.557 4.587 peak 13408 weight 1.00000E+00 volume 3.81989E+05 ppm1 2.567 ppm2 2.345 !1
ASSI {56} ( resid 34 and name HD2#) (( resid 10 and name HB2 )) 3.566 1.766 1.766 peak 13409 weight 1.00000E+00 volume 5.41978E+05 ppm1 3.168 ppm2 0.785
ASSI {57} ( resid 34 and name HD2#) (( resid 10 and name HB1 )) 3.596 1.796 1.796 peak 13412 weight 1.00000E+00 volume 5.18676E+05 ppm1 2.567 ppm2 0.786
ASSI {58} (( resid 40 and name HG12)) (( resid 10 and name HB1 )) 3.259 1.459 1.459 peak 13413 weight 1.00000E+00 volume 3.89774E+05 ppm1 2.577 ppm2 0.713
ASSI {59} ( resid 9 and name HG2#) (( resid 10 and name HB2 )) 4.399 2.599 2.599 peak 13415 weight 1.00000E+00 volume 1.01421E+05 ppm1 3.170 ppm2 0.553
ASSI {60} ( resid 40 and name HD1#) (( resid 10 and name HB1 )) 4.194 2.394 2.394 peak 13418 weight 1.00000E+00 volume 1.62697E+05 ppm1 2.570 ppm2 -0.595
ASSI {61} (( resid 40 and name HG11)) (( resid 10 and name HB1 )) 3.446 1.646 1.646 peak 13421 weight 1.00000E+00 volume 2.40177E+05 ppm1 2.574 ppm2 1.387
ASSI {62} (( resid 10 and name HB1 )) (( resid 10 and name HB2 )) 2.818 1.018 1.018 peak 13422 weight 1.00000E+00 volume 1.33457E+06 ppm1 2.567 ppm2 3.171
ASSI {63} (( resid 10 and name HB2 )) (( resid 9 and name HB )) 3.897 2.197 2.947 peak 13424 weight 1.00000E+00 volume 9.34139E+04 ppm1 3.170 ppm2 3.501 !1
ASSI {64} (( resid 10 and name HB1 )) (( resid 30 and name HZ )) 3.92 2.12 2.12 peak 13432 weight 1.00000E+00 volume 8.82954E+04 ppm1 2.561 ppm2 5.772
ASSI {65} (( resid 10 and name HB2 )) (( resid 30 and name HZ )) 4.038 2.238 2.238 peak 13433 weight 1.00000E+00 volume 6.83169E+04 ppm1 3.170 ppm2 5.780
ASSI {66} (( resid 10 and name HB1 )) ( resid 30 and name HE# ) 4.14 2.34 2.34 peak 13434 weight 1.00000E+00 volume 1.15055E+05 ppm1 2.566 ppm2 6.364
ASSI {67} (( resid 10 and name HB2 )) ( resid 30 and name HE# ) 4.274 2.474 2.474 peak 13435 weight 1.00000E+00 volume 8.38110E+04 ppm1 3.174 ppm2 6.367
ASSI {68} ( resid 40 and name HG2#) (( resid 10 and name HB2 )) 4.098 2.297 2.297 peak 14044 weight 1.00000E+00 volume 1.88247E+05 ppm1 0.250 ppm2 3.174
ASSI {69} (( resid 10 and name HB1 )) (( resid 33 and name HB2 )) 3.684 1.984 4.304 peak 16482 weight 1.00000E+00 volume 1.64664E+05 ppm1 2.244 ppm2 2.568 !2
ASSI {70} (( resid 10 and name HB1 )) (( resid 33 and name HB1 )) 2.893 1.193 6.073 peak 16483 weight 1.00000E+00 volume 1.06332E+06 ppm1 3.107 ppm2 2.592 !3
ASSI {71} ( resid 10 and name HE# ) ( resid 49 and name HG1#) 3.664 1.864 1.864 peak 16660 weight 1.00000E+00 volume 9.55053E+05 ppm1 1.072 ppm2 7.035
ASSI {72} ( resid 10 and name HE# ) (( resid 80 and name HG )) 3.562 1.762 1.762 peak 19344 weight 1.00000E+00 volume 3.73713E+05 ppm1 1.799 ppm2 7.068
ASSI {73} (( resid 10 and name HZ )) ( resid 48 and name HB# ) 3.453 1.753 3.873 peak 19395 weight 1.00000E+00 volume 8.13497E+05 ppm1 1.118 ppm2 6.840 !2
ASSI {74} ( resid 48 and name HB# ) ( resid 10 and name HE# ) 4.17 2.47 3.56 peak 19397 weight 1.00000E+00 volume 3.47038E+05 ppm1 1.110 ppm2 7.046 !2
ASSI {75} ( resid 40 and name HD1#) (( resid 10 and name HB2 )) 3.962 2.162 2.162 peak 20769 weight 1.00000E+00 volume 2.66568E+05 ppm1 -0.593 ppm2 3.170
ASSI {76} (( resid 10 and name HB2 )) (( resid 49 and name HB )) 3.424 1.724 6.324 peak 21334 weight 1.00000E+00 volume 2.62853E+05 ppm1 2.312 ppm2 3.182 !4
ASSI {77} (( resid 10 and name HB2 )) (( resid 34 and name HG )) 3.054 1.354 2.044 peak 23011 weight 1.00000E+00 volume 5.94610E+05 ppm1 1.694 ppm2 3.174 !1
ASSI {78} (( resid 40 and name HG12)) (( resid 10 and name HB2 )) 3.912 2.112 2.112 peak 23966 weight 1.00000E+00 volume 9.39219E+04 ppm1 0.697 ppm2 3.162
ASSI {79} (( resid 7 and name HG1 )) ( resid 11 and name HE# ) 3.164 1.464 5.644 peak 10973 weight 1.00000E+00 volume 1.05504E+06 ppm1 1.177 ppm2 7.073 !2
ASSI {80} (( resid 11 and name HB2 )) (( resid 16 and name HB1 )) 3.827 2.027 2.027 peak 11542 weight 1.00000E+00 volume 1.02161E+05 ppm1 2.961 ppm2 3.404
ASSI {81} (( resid 11 and name HB2 )) (( resid 20 and name HB2 )) 4.04 2.24 2.24 peak 13748 weight 1.00000E+00 volume 7.81808E+04 ppm1 1.365 ppm2 3.411
ASSI {82} (( resid 20 and name HB1 )) ( resid 11 and name HE# ) 3.985 2.185 2.185 peak 13763 weight 1.00000E+00 volume 1.67905E+05 ppm1 1.224 ppm2 7.039
ASSI {83} (( resid 34 and name HB2 )) ( resid 11 and name HD# ) 3.747 2.047 5.236 peak 14172 weight 1.00000E+00 volume 2.48689E+05 ppm1 1.298 ppm2 6.778 !4
ASSI {84} (( resid 11 and name HB2 )) (( resid 12 and name HB1 )) 3.601 1.901 3.861 peak 15111 weight 1.00000E+00 volume 1.69666E+05 ppm1 2.132 ppm2 3.402 !3
ASSI {85} (( resid 15 and name HB2 )) (( resid 11 and name HB1 )) 3.151 1.451 4.47 peak 18412 weight 1.00000E+00 volume 5.07136E+05 ppm1 3.213 ppm2 2.824 !3
ASSI {86} (( resid 11 and name HB2 )) (( resid 12 and name HB2 )) 3.771 2.071 2.611 peak 18414 weight 1.00000E+00 volume 1.24289E+05 ppm1 3.407 ppm2 2.231 !1
ASSI {87} (( resid 11 and name HB2 )) (( resid 21 and name HB2 )) 3.623 1.923 5.913 peak 18415 weight 1.00000E+00 volume 1.78038E+05 ppm1 3.398 ppm2 2.411 !2
ASSI {88} (( resid 11 and name HB2 )) (( resid 16 and name HB2 )) 3.812 2.012 2.012 peak 18418 weight 1.00000E+00 volume 1.22448E+05 ppm1 3.406 ppm2 1.985
ASSI {89} (( resid 11 and name HB2 )) (( resid 14 and name HB1 )) 3.801 2.101 3.112 peak 18419 weight 1.00000E+00 volume 9.72020E+04 ppm1 3.410 ppm2 1.832 !1
ASSI {90} (( resid 11 and name HB1 )) (( resid 14 and name HB1 )) 3.397 1.697 4.147 peak 18422 weight 1.00000E+00 volume 2.73380E+05 ppm1 3.214 ppm2 1.815 !3
ASSI {91} (( resid 11 and name HB2 )) (( resid 36 and name HG2 )) 3.777 2.077 5.068 peak 18426 weight 1.00000E+00 volume 1.29323E+05 ppm1 3.407 ppm2 1.541 !2
ASSI {92} (( resid 11 and name HB1 )) (( resid 20 and name HB1 )) 3.338 1.538 1.538 peak 18427 weight 1.00000E+00 volume 3.19868E+05 ppm1 3.214 ppm2 1.214
ASSI {93} (( resid 11 and name HB1 )) (( resid 40 and name HG12)) 3.7 2.0 4.68 peak 18429 weight 1.00000E+00 volume 1.36847E+05 ppm1 3.214 ppm2 0.729 !3
ASSI {94} ( resid 9 and name HG2#) (( resid 11 and name HB1 )) 4.512 2.712 2.712 peak 18430 weight 1.00000E+00 volume 8.94671E+04 ppm1 3.215 ppm2 0.544
ASSI {95} (( resid 11 and name HB1 )) (( resid 39 and name HB2 )) 3.633 1.833 1.833 peak 18438 weight 1.00000E+00 volume 1.54834E+05 ppm1 3.210 ppm2 4.301
ASSI {96} (( resid 11 and name HB1 )) ( resid 11 and name HE# ) 3.102 1.302 1.302 peak 18452 weight 1.00000E+00 volume 1.16457E+06 ppm1 3.210 ppm2 7.054
ASSI {97} (( resid 11 and name HB1 )) (( resid 17 and name HE21)) 3.013 1.313 4.073 peak 18454 weight 1.00000E+00 volume 7.50962E+05 ppm1 3.224 ppm2 7.229 !3
ASSI {98} (( resid 11 and name HB1 )) (( resid 40 and name HG11)) 3.72 2.02 2.599 peak 19996 weight 1.00000E+00 volume 1.34966E+05 ppm1 1.393 ppm2 3.198 !1
ASSI {99} (( resid 34 and name HB1 )) ( resid 11 and name HD# ) 3.54 1.84 5.05 peak 22037 weight 1.00000E+00 volume 4.17711E+05 ppm1 1.876 ppm2 6.789 !2
ASSI {100} (( resid 12 and name HG2 )) ( resid 19 and name HD# ) 3.042 1.342 3.662 peak 11219 weight 1.00000E+00 volume 7.31961E+05 ppm1 3.349 ppm2 2.748 !2
ASSI {101} ( resid 19 and name HD# ) (( resid 12 and name HB1 )) 3.18 1.48 3.62 peak 11224 weight 1.00000E+00 volume 4.92895E+05 ppm1 3.345 ppm2 2.113 !3
ASSI {102} (( resid 36 and name HG1 )) (( resid 12 and name HB1 )) 3.054 1.354 4.545 peak 12048 weight 1.00000E+00 volume 6.88137E+05 ppm1 1.788 ppm2 2.127 !3
ASSI {103} (( resid 36 and name HG2 )) (( resid 12 and name HB1 )) 2.981 1.281 3.911 peak 12049 weight 1.00000E+00 volume 8.41429E+05 ppm1 1.555 ppm2 2.142 !2
ASSI {104} (( resid 34 and name HB1 )) (( resid 12 and name HG1 )) 3.326 1.626 4.096 peak 14151 weight 1.00000E+00 volume 3.62412E+05 ppm1 1.880 ppm2 2.813 !3
ASSI {105} (( resid 12 and name HB1 )) (( resid 12 and name HB2 )) 2.392 0.5915 0.5915 peak 15096 weight 1.00000E+00 volume 6.27432E+06 ppm1 2.126 ppm2 2.220
ASSI {106} ( resid 34 and name HD2#) (( resid 12 and name HB1 )) 3.759 1.959 1.959 peak 15100 weight 1.00000E+00 volume 3.66390E+05 ppm1 2.126 ppm2 0.797
ASSI {107} (( resid 16 and name HB1 )) (( resid 12 and name HB1 )) 3.466 1.766 6.876 peak 15106 weight 1.00000E+00 volume 2.37626E+05 ppm1 2.127 ppm2 2.980 !2
ASSI {108} (( resid 16 and name HB1 )) (( resid 12 and name HB2 )) 3.747 2.047 6.196 peak 15107 weight 1.00000E+00 volume 1.35663E+05 ppm1 2.230 ppm2 2.981 !2
ASSI {109} (( resid 12 and name HB1 )) (( resid 36 and name HE )) 3.23 1.53 2.88 peak 15125 weight 1.00000E+00 volume 4.04453E+05 ppm1 2.126 ppm2 6.785 !2
ASSI {110} (( resid 12 and name HG2 )) (( resid 33 and name HB2 )) 3.561 1.861 5.611 peak 16484 weight 1.00000E+00 volume 1.97512E+05 ppm1 2.249 ppm2 2.736 !2
ASSI {111} (( resid 18 and name HA2 )) (( resid 12 and name HB1 )) 3.336 1.536 1.536 peak 16998 weight 1.00000E+00 volume 3.22351E+05 ppm1 4.500 ppm2 2.140
ASSI {112} (( resid 18 and name HA1 )) (( resid 12 and name HB1 )) 3.07 1.27 1.27 peak 16999 weight 1.00000E+00 volume 6.58772E+05 ppm1 3.838 ppm2 2.116
ASSI {113} (( resid 12 and name HG1 )) (( resid 12 and name HB1 )) 2.857 1.057 1.057 peak 19079 weight 1.00000E+00 volume 1.22123E+06 ppm1 2.799 ppm2 2.127
ASSI {114} (( resid 12 and name HG2 )) (( resid 12 and name HB1 )) 2.923 1.123 1.123 peak 19080 weight 1.00000E+00 volume 9.79476E+05 ppm1 2.740 ppm2 2.125
ASSI {115} (( resid 12 and name HG1 )) (( resid 12 and name HB2 )) 2.968 1.167 1.167 peak 19081 weight 1.00000E+00 volume 8.46972E+05 ppm1 2.799 ppm2 2.219
ASSI {116} (( resid 12 and name HG2 )) (( resid 12 and name HB2 )) 3.01 1.21 1.21 peak 19082 weight 1.00000E+00 volume 7.14080E+05 ppm1 2.743 ppm2 2.220
ASSI {117} (( resid 12 and name HG1 )) (( resid 34 and name HG )) 2.8 1.1 2.31 peak 19087 weight 1.00000E+00 volume 1.47036E+06 ppm1 2.797 ppm2 1.706 !2
ASSI {118} (( resid 12 and name HG2 )) (( resid 34 and name HG )) 2.886 1.087 1.087 peak 19088 weight 1.00000E+00 volume 1.10812E+06 ppm1 2.742 ppm2 1.705
ASSI {119} (( resid 12 and name HG2 )) (( resid 78 and name HB2 )) 3.485 1.785 5.505 peak 19102 weight 1.00000E+00 volume 2.22965E+05 ppm1 2.748 ppm2 3.125 !4
ASSI {120} (( resid 12 and name HG1 )) ( resid 19 and name HD# ) 3.601 1.801 1.801 peak 19103 weight 1.00000E+00 volume 1.65590E+05 ppm1 2.798 ppm2 3.335
ASSI {121} (( resid 12 and name HG1 )) ( resid 35 and name HB# ) 3.824 2.024 2.024 peak 19108 weight 1.00000E+00 volume 1.12706E+05 ppm1 2.796 ppm2 3.962
ASSI {122} (( resid 12 and name HG2 )) ( resid 35 and name HB# ) 3.842 2.042 2.042 peak 19109 weight 1.00000E+00 volume 1.12840E+05 ppm1 2.747 ppm2 3.964
ASSI {123} (( resid 21 and name HB2 )) (( resid 12 and name HB2 )) 2.986 1.286 4.906 peak 22379 weight 1.00000E+00 volume 8.30691E+05 ppm1 2.227 ppm2 2.384 !3
ASSI {124} (( resid 12 and name HB2 )) (( resid 19 and name HE )) 3.898 2.198 3.338 peak 22384 weight 1.00000E+00 volume 8.83363E+04 ppm1 2.227 ppm2 7.295 !2
ASSI {125} (( resid 12 and name HB2 )) (( resid 34 and name HG )) 3.03 1.33 2.031 peak 23010 weight 1.00000E+00 volume 6.62313E+05 ppm1 1.710 ppm2 2.211 !1
ASSI {126} (( resid 13 and name HB2 )) (( resid 17 and name HB2 )) 2.396 0.596 0.596 peak 15676 weight 1.00000E+00 volume 6.26635E+06 ppm1 2.772 ppm2 2.291
OR {126} (( resid 17 and name HG1 )) (( resid 13 and name HB2 ))
ASSI {127} (( resid 14 and name HB2 )) (( resid 13 and name HB2 )) 2.825 1.125 2.626 peak 15678 weight 1.00000E+00 volume 1.31988E+06 ppm1 2.778 ppm2 1.698 !1
ASSI {128} (( resid 14 and name HB2 )) (( resid 13 and name HB1 )) 2.849 1.049 1.049 peak 15681 weight 1.00000E+00 volume 1.19199E+06 ppm1 2.341 ppm2 1.706
ASSI {129} (( resid 14 and name HG2 )) (( resid 13 and name HB1 )) 3.176 1.476 2.946 peak 15682 weight 1.00000E+00 volume 4.77320E+05 ppm1 2.339 ppm2 1.469 !1
ASSI {130} (( resid 14 and name HG2 )) (( resid 13 and name HB2 )) 3.089 1.389 4.169 peak 15683 weight 1.00000E+00 volume 6.24605E+05 ppm1 2.776 ppm2 1.469 !1
ASSI {131} ( resid 34 and name HD2#) (( resid 13 and name HB2 )) 4.213 2.513 3.253 peak 15687 weight 1.00000E+00 volume 1.47653E+05 ppm1 2.778 ppm2 0.796 !1
ASSI {132} (( resid 18 and name HA2 )) (( resid 13 and name HB1 )) 3.352 1.652 2.672 peak 15694 weight 1.00000E+00 volume 3.14646E+05 ppm1 2.336 ppm2 4.497 !2
ASSI {133} (( resid 18 and name HA2 )) (( resid 13 and name HB2 )) 3.489 1.688 1.688 peak 15697 weight 1.00000E+00 volume 2.28674E+05 ppm1 2.781 ppm2 4.498
ASSI {134} (( resid 13 and name HB1 )) (( resid 38 and name HD21)) 2.876 1.176 1.586 peak 15709 weight 1.00000E+00 volume 1.16999E+06 ppm1 2.333 ppm2 8.539 !1
ASSI {135} (( resid 13 and name HB2 )) (( resid 38 and name HD21)) 2.776 1.076 2.216 peak 22585 weight 1.00000E+00 volume 1.60142E+06 ppm1 2.778 ppm2 8.549 !1
ASSI {136} (( resid 69 and name HB2 )) ( resid 14 and name HE# ) 3.007 1.307 4.597 peak 11109 weight 1.00000E+00 volume 8.10596E+05 ppm1 2.182 ppm2 2.981 !3
ASSI {137} (( resid 69 and name HB1 )) ( resid 14 and name HE# ) 3.159 1.459 2.758 peak 11110 weight 1.00000E+00 volume 5.12662E+05 ppm1 1.768 ppm2 2.980 !2
ASSI {138} (( resid 14 and name HB2 )) (( resid 14 and name HG2 )) 2.512 0.712 0.712 peak 12280 weight 1.00000E+00 volume 3.89561E+06 ppm1 1.464 ppm2 1.696
ASSI {139} (( resid 14 and name HG1 )) ( resid 70 and name HE# ) 4.131 2.332 2.332 peak 12293 weight 1.00000E+00 volume 1.23159E+05 ppm1 1.751 ppm2 6.540
ASSI {140} (( resid 14 and name HG1 )) (( resid 38 and name HD21)) 3.243 1.443 1.443 peak 12295 weight 1.00000E+00 volume 3.90319E+05 ppm1 1.751 ppm2 8.546
ASSI {141} (( resid 14 and name HG2 )) (( resid 38 and name HD21)) 3.319 1.619 2.139 peak 12296 weight 1.00000E+00 volume 3.24191E+05 ppm1 1.469 ppm2 8.547 !1
ASSI {142} (( resid 14 and name HG2 )) ( resid 14 and name HD# ) 2.412 0.612 0.612 peak 13574 weight 1.00000E+00 volume 5.22176E+06 ppm1 1.651 ppm2 1.472
ASSI {143} (( resid 15 and name HD21)) ( resid 14 and name HD# ) 3.708 1.908 1.908 peak 13582 weight 1.00000E+00 volume 1.36712E+05 ppm1 1.662 ppm2 7.532
ASSI {144} (( resid 14 and name HB1 )) (( resid 14 and name HB2 )) 2.408 0.708 1.408 peak 15596 weight 1.00000E+00 volume 5.78076E+06 ppm1 1.821 ppm2 1.695 !1
ASSI {145} (( resid 14 and name HB1 )) (( resid 14 and name HG2 )) 2.799 0.999 0.999 peak 15598 weight 1.00000E+00 volume 1.38160E+06 ppm1 1.823 ppm2 1.460
ASSI {146} (( resid 15 and name HB1 )) (( resid 14 and name HB2 )) 3.276 1.576 2.366 peak 15602 weight 1.00000E+00 volume 3.70247E+05 ppm1 1.713 ppm2 2.543 !1
ASSI {147} (( resid 14 and name HB1 )) (( resid 39 and name HB2 )) 3.418 1.718 2.438 peak 15618 weight 1.00000E+00 volume 2.94122E+05 ppm1 1.822 ppm2 4.312 !1
ASSI {148} ( resid 14 and name HE# ) ( resid 14 and name HD# ) 2.306 0.5065 0.5065 peak 16410 weight 1.00000E+00 volume 9.00519E+06 ppm1 2.982 ppm2 1.678
ASSI {149} (( resid 14 and name HG2 )) ( resid 14 and name HE# ) 2.536 0.736 0.736 peak 16412 weight 1.00000E+00 volume 3.69056E+06 ppm1 2.980 ppm2 1.479
ASSI {150} (( resid 15 and name HB1 )) (( resid 14 and name HB1 )) 2.867 1.167 2.517 peak 16509 weight 1.00000E+00 volume 1.18113E+06 ppm1 2.538 ppm2 1.811 !2
ASSI {151} (( resid 69 and name HG2 )) ( resid 14 and name HD# ) 2.748 1.048 1.877 peak 17969 weight 1.00000E+00 volume 1.68830E+06 ppm1 1.951 ppm2 1.664 !1
ASSI {152} (( resid 69 and name HG2 )) (( resid 14 and name HG2 )) 3.033 1.333 2.153 peak 17970 weight 1.00000E+00 volume 7.24822E+05 ppm1 1.950 ppm2 1.489 !1
ASSI {153} (( resid 37 and name HB1 )) (( resid 14 and name HG1 )) 3.283 1.583 6.703 peak 18593 weight 1.00000E+00 volume 3.59377E+05 ppm1 2.626 ppm2 1.740 !2
ASSI {154} (( resid 14 and name HB2 )) (( resid 38 and name HB2 )) 2.812 1.112 3.222 peak 18825 weight 1.00000E+00 volume 1.37393E+06 ppm1 2.776 ppm2 1.685 !3
ASSI {155} (( resid 14 and name HG2 )) (( resid 38 and name HB2 )) 3.057 1.357 2.857 peak 18826 weight 1.00000E+00 volume 6.80853E+05 ppm1 2.772 ppm2 1.467 !2
ASSI {156} (( resid 14 and name HG2 )) (( resid 38 and name HB1 )) 3.135 1.435 2.115 peak 18828 weight 1.00000E+00 volume 5.38381E+05 ppm1 2.334 ppm2 1.472 !1
ASSI {157} (( resid 15 and name HB2 )) (( resid 14 and name HB2 )) 3.147 1.447 2.007 peak 19213 weight 1.00000E+00 volume 5.55096E+05 ppm1 2.818 ppm2 1.714 !1
ASSI {158} (( resid 15 and name HB1 )) (( resid 14 and name HG2 )) 2.811 1.111 4.461 peak 19214 weight 1.00000E+00 volume 1.38427E+06 ppm1 2.536 ppm2 1.486 !2
ASSI {159} (( resid 15 and name HB1 )) ( resid 14 and name HE# ) 2.96 1.26 4.67 peak 19223 weight 1.00000E+00 volume 1.02946E+06 ppm1 2.527 ppm2 2.994 !3
ASSI {160} (( resid 14 and name HG1 )) (( resid 14 and name HG2 )) 2.727 0.927 0.927 peak 21473 weight 1.00000E+00 volume 1.75130E+06 ppm1 1.742 ppm2 1.467
ASSI {161} (( resid 14 and name HB2 )) (( resid 39 and name HB1 )) 3.345 1.545 1.545 peak 21775 weight 1.00000E+00 volume 3.27592E+05 ppm1 3.843 ppm2 1.708
ASSI {162} (( resid 15 and name HB1 )) (( resid 17 and name HG2 )) 2.385 0.685 3.075 peak 16504 weight 1.00000E+00 volume 6.53886E+06 ppm1 2.534 ppm2 2.359 !1
ASSI {163} (( resid 15 and name HB1 )) (( resid 15 and name HB2 )) 2.193 0.393 0.393 peak 19208 weight 1.00000E+00 volume 1.56273E+07 ppm1 2.815 ppm2 2.529
ASSI {164} (( resid 15 and name HB2 )) (( resid 16 and name HB2 )) 3.118 1.418 2.728 peak 19210 weight 1.00000E+00 volume 5.95405E+05 ppm1 2.821 ppm2 2.003 !1
ASSI {165} (( resid 15 and name HB2 )) (( resid 68 and name HB2 )) 3.038 1.338 4.158 peak 19211 weight 1.00000E+00 volume 7.42561E+05 ppm1 2.817 ppm2 2.154 !3
ASSI {166} (( resid 15 and name HB1 )) (( resid 68 and name HD2 )) 3.48 1.78 5.58 peak 19230 weight 1.00000E+00 volume 2.30979E+05 ppm1 2.532 ppm2 3.912 !3
ASSI {167} (( resid 15 and name HB2 )) ( resid 16 and name HE# ) 3.713 2.013 2.433 peak 19242 weight 1.00000E+00 volume 2.79529E+05 ppm1 2.813 ppm2 7.258 !1
ASSI {168} (( resid 15 and name HB2 )) (( resid 15 and name HD21)) 3.059 1.259 1.259 peak 19247 weight 1.00000E+00 volume 7.13368E+05 ppm1 2.817 ppm2 7.518
ASSI {169} (( resid 15 and name HB1 )) (( resid 68 and name HB2 )) 2.886 1.186 2.956 peak 22834 weight 1.00000E+00 volume 1.10534E+06 ppm1 2.535 ppm2 2.114 !2
ASSI {170} (( resid 41 and name HB1 )) (( resid 16 and name HB1 )) 2.715 1.015 4.924 peak 11537 weight 1.00000E+00 volume 1.90292E+06 ppm1 2.963 ppm2 1.730 !3
ASSI {171} (( resid 16 and name HB1 )) (( resid 16 and name HB2 )) 2.611 0.911 1.591 peak 11538 weight 1.00000E+00 volume 2.76571E+06 ppm1 2.008 ppm2 2.961 !1
ASSI {172} (( resid 41 and name HB2 )) (( resid 16 and name HB2 )) 2.979 1.279 3.479 peak 11539 weight 1.00000E+00 volume 7.74806E+05 ppm1 2.010 ppm2 1.671 !3
OR {172} (( resid 41 and name HE2 )) (( resid 16 and name HB2 ))
ASSI {173} (( resid 16 and name HB2 )) (( resid 39 and name HB2 )) 3.602 1.802 1.802 peak 11545 weight 1.00000E+00 volume 1.67825E+05 ppm1 2.011 ppm2 4.329
ASSI {174} (( resid 16 and name HB1 )) ( resid 16 and name HD# ) 2.863 1.063 1.063 peak 11547 weight 1.00000E+00 volume 2.45751E+06 ppm1 2.958 ppm2 6.785
ASSI {175} ( resid 16 and name HE# ) (( resid 16 and name HB1 )) 3.591 1.791 1.791 peak 11549 weight 1.00000E+00 volume 3.44444E+05 ppm1 2.963 ppm2 7.273
ASSI {176} ( resid 9 and name HG2#) (( resid 16 and name HB1 )) 3.305 1.505 1.505 peak 11724 weight 1.00000E+00 volume 1.09803E+06 ppm1 0.550 ppm2 2.972
ASSI {177} (( resid 16 and name HB2 )) (( resid 17 and name HB2 )) 2.321 0.621 4.621 peak 13527 weight 1.00000E+00 volume 8.37909E+06 ppm1 2.272 ppm2 2.007 !2
ASSI {178} (( resid 41 and name HE1 )) (( resid 16 and name HB1 )) 3.288 1.488 1.488 peak 14427 weight 1.00000E+00 volume 3.94306E+05 ppm1 1.940 ppm2 2.958
ASSI {179} (( resid 41 and name HE2 )) ( resid 16 and name HE# ) 3.641 1.841 1.841 peak 14437 weight 1.00000E+00 volume 3.21508E+05 ppm1 1.691 ppm2 7.247
ASSI {180} (( resid 41 and name HE1 )) ( resid 16 and name HE# ) 3.867 2.067 2.067 peak 14438 weight 1.00000E+00 volume 2.13997E+05 ppm1 1.937 ppm2 7.262
ASSI {181} ( resid 16 and name HE# ) (( resid 66 and name HG1 )) 3.596 1.896 2.266 peak 14626 weight 1.00000E+00 volume 3.65389E+05 ppm1 1.900 ppm2 7.263 !1
ASSI {182} ( resid 16 and name HE# ) (( resid 68 and name HB2 )) 3.54 1.74 1.74 peak 15036 weight 1.00000E+00 volume 3.80713E+05 ppm1 2.133 ppm2 7.278
ASSI {183} ( resid 16 and name HE# ) (( resid 67 and name HB2 )) 3.178 1.378 1.378 peak 16910 weight 1.00000E+00 volume 9.91733E+05 ppm1 3.232 ppm2 7.247
ASSI {184} ( resid 16 and name HE# ) (( resid 68 and name HD1 )) 3.767 1.967 1.967 peak 16940 weight 1.00000E+00 volume 2.55413E+05 ppm1 3.821 ppm2 7.255
ASSI {185} (( resid 9 and name HB )) (( resid 16 and name HB2 )) 3.766 2.066 4.836 peak 20804 weight 1.00000E+00 volume 1.29746E+05 ppm1 3.522 ppm2 1.991 !2
ASSI {186} ( resid 16 and name HE# ) (( resid 68 and name HB1 )) 3.471 1.671 1.671 peak 22353 weight 1.00000E+00 volume 4.61503E+05 ppm1 2.096 ppm2 7.280
ASSI {187} (( resid 17 and name HG1 )) (( resid 17 and name HG2 )) 2.064 0.264 0.264 peak 11347 weight 1.00000E+00 volume 2.76935E+07 ppm1 2.348 ppm2 2.280
OR {187} (( resid 17 and name HG2 )) (( resid 17 and name HB2 ))
ASSI {188} (( resid 17 and name HG1 )) (( resid 17 and name HB1 )) 2.428 0.628 0.628 peak 11349 weight 1.00000E+00 volume 5.45950E+06 ppm1 2.284 ppm2 1.783
ASSI {189} (( resid 17 and name HG1 )) (( resid 17 and name HE21)) 3.165 1.365 1.365 peak 11363 weight 1.00000E+00 volume 5.00681E+05 ppm1 2.290 ppm2 7.216
ASSI {190} (( resid 17 and name HG2 )) (( resid 17 and name HE21)) 3.13 1.33 1.33 peak 11364 weight 1.00000E+00 volume 5.56950E+05 ppm1 2.349 ppm2 7.215
ASSI {191} (( resid 18 and name HA2 )) (( resid 17 and name HB2 )) 2.587 0.887 2.797 peak 13533 weight 1.00000E+00 volume 2.89369E+06 ppm1 2.281 ppm2 4.514 !3
ASSI {192} (( resid 18 and name HA1 )) (( resid 17 and name HE22)) 3.44 1.74 4.31 peak 17011 weight 1.00000E+00 volume 2.33174E+05 ppm1 3.837 ppm2 6.898 !2
ASSI {193} (( resid 18 and name HA1 )) ( resid 19 and name HD# ) 3.681 1.981 3.651 peak 11233 weight 1.00000E+00 volume 1.64131E+05 ppm1 3.354 ppm2 3.847 !2
ASSI {194} (( resid 19 and name HG2 )) (( resid 18 and name HA1 )) 2.776 1.076 4.046 peak 13193 weight 1.00000E+00 volume 1.51008E+06 ppm1 1.924 ppm2 3.861 !2
ASSI {195} (( resid 19 and name HG1 )) (( resid 18 and name HA1 )) 3.081 1.381 3.851 peak 13194 weight 1.00000E+00 volume 6.14083E+05 ppm1 1.774 ppm2 3.852 !2
ASSI {196} ( resid 19 and name HD# ) (( resid 21 and name HB2 )) 3.516 1.816 3.976 peak 11222 weight 1.00000E+00 volume 2.03916E+05 ppm1 3.343 ppm2 2.411 !2
ASSI {197} (( resid 19 and name HG2 )) ( resid 19 and name HD# ) 2.446 0.746 1.506 peak 11225 weight 1.00000E+00 volume 5.21109E+06 ppm1 3.350 ppm2 1.933 !1
ASSI {198} ( resid 19 and name HD# ) (( resid 20 and name HG2 )) 3.652 1.952 4.422 peak 11230 weight 1.00000E+00 volume 1.63880E+05 ppm1 3.343 ppm2 1.097 !2
ASSI {199} ( resid 34 and name HD1#) ( resid 19 and name HD# ) 3.545 1.745 1.745 peak 11231 weight 1.00000E+00 volume 6.17075E+05 ppm1 3.355 ppm2 0.881
ASSI {200} ( resid 34 and name HD2#) ( resid 19 and name HD# ) 3.703 2.003 2.563 peak 11232 weight 1.00000E+00 volume 4.20588E+05 ppm1 3.348 ppm2 0.792 !1
ASSI {201} ( resid 19 and name HD# ) ( resid 33 and name HD# ) 2.899 1.199 4.279 peak 11237 weight 1.00000E+00 volume 2.18431E+06 ppm1 3.349 ppm2 6.768 !3
ASSI {202} (( resid 19 and name HB1 )) ( resid 19 and name HD# ) 2.772 0.9725 0.9725 peak 12571 weight 1.00000E+00 volume 1.59285E+06 ppm1 1.856 ppm2 3.349
ASSI {203} (( resid 19 and name HB1 )) (( resid 20 and name HG1 )) 2.862 1.162 3.802 peak 12769 weight 1.00000E+00 volume 1.14612E+06 ppm1 1.465 ppm2 1.844 !2
ASSI {204} (( resid 19 and name HG1 )) ( resid 19 and name HD# ) 2.542 0.742 0.742 peak 13190 weight 1.00000E+00 volume 3.62742E+06 ppm1 1.761 ppm2 3.340
ASSI {205} (( resid 20 and name HD1 )) (( resid 19 and name HG2 )) 3.454 1.754 5.964 peak 13192 weight 1.00000E+00 volume 2.51642E+05 ppm1 1.930 ppm2 2.989 !2
ASSI {206} (( resid 41 and name HD2 )) (( resid 20 and name HD2 )) 3.642 1.942 5.122 peak 10512 weight 1.00000E+00 volume 1.67886E+05 ppm1 1.461 ppm2 3.085 !2
ASSI {207} (( resid 20 and name HD2 )) (( resid 7 and name HG1 )) 3.246 1.546 5.076 peak 10940 weight 1.00000E+00 volume 4.46489E+05 ppm1 1.182 ppm2 3.078 !2
ASSI {208} ( resid 9 and name HG2#) (( resid 20 and name HG2 )) 3.255 1.454 1.454 peak 11717 weight 1.00000E+00 volume 1.20880E+06 ppm1 0.550 ppm2 1.104
ASSI {209} ( resid 9 and name HG2#) (( resid 20 and name HE )) 3.647 1.848 1.848 peak 11737 weight 1.00000E+00 volume 4.60035E+05 ppm1 0.548 ppm2 7.612
ASSI {210} (( resid 20 and name HG1 )) (( resid 20 and name HG2 )) 2.396 0.596 0.596 peak 12759 weight 1.00000E+00 volume 6.38524E+06 ppm1 1.463 ppm2 1.116
ASSI {211} ( resid 9 and name HG2#) (( resid 20 and name HG1 )) 3.501 1.701 1.701 peak 12764 weight 1.00000E+00 volume 6.96515E+05 ppm1 1.459 ppm2 0.545
ASSI {212} (( resid 20 and name HG1 )) ( resid 22 and name HB# ) 3.576 1.876 2.806 peak 12771 weight 1.00000E+00 volume 1.80510E+05 ppm1 1.466 ppm2 2.182 !1
ASSI {213} (( resid 20 and name HD2 )) (( resid 20 and name HG1 )) 2.837 1.137 2.807 peak 12774 weight 1.00000E+00 volume 1.28681E+06 ppm1 1.460 ppm2 3.063 !1
ASSI {214} (( resid 20 and name HG1 )) (( resid 20 and name HE )) 3.484 1.784 3.534 peak 12791 weight 1.00000E+00 volume 2.45446E+05 ppm1 1.471 ppm2 7.612 !1
ASSI {215} (( resid 20 and name HG1 )) (( resid 20 and name HB2 )) 2.891 1.091 1.091 peak 13737 weight 1.00000E+00 volume 1.08187E+06 ppm1 1.366 ppm2 1.485
ASSI {216} ( resid 34 and name HD1#) (( resid 20 and name HB2 )) 3.784 1.984 1.984 peak 13738 weight 1.00000E+00 volume 3.70262E+05 ppm1 1.363 ppm2 0.876
ASSI {217} ( resid 9 and name HG2#) (( resid 20 and name HB1 )) 3.339 1.539 1.539 peak 13740 weight 1.00000E+00 volume 1.02449E+06 ppm1 1.213 ppm2 0.554
ASSI {218} ( resid 9 and name HG2#) (( resid 20 and name HB2 )) 3.396 1.595 1.595 peak 13741 weight 1.00000E+00 volume 8.93581E+05 ppm1 1.359 ppm2 0.560
ASSI {219} (( resid 40 and name HG12)) (( resid 20 and name HB2 )) 3.58 1.88 4.41 peak 13742 weight 1.00000E+00 volume 1.99840E+05 ppm1 1.364 ppm2 0.725 !3
ASSI {220} (( resid 20 and name HD2 )) (( resid 20 and name HB1 )) 3.069 1.268 1.268 peak 13745 weight 1.00000E+00 volume 6.80343E+05 ppm1 1.217 ppm2 3.071
ASSI {221} (( resid 34 and name HB1 )) (( resid 20 and name HG1 )) 3.269 1.569 5.809 peak 14138 weight 1.00000E+00 volume 4.41463E+05 ppm1 1.873 ppm2 1.487 !3
ASSI {222} (( resid 20 and name HG2 )) (( resid 33 and name HB1 )) 3.867 2.167 5.517 peak 16476 weight 1.00000E+00 volume 9.84536E+04 ppm1 3.107 ppm2 1.088 !2
ASSI {223} (( resid 20 and name HD2 )) (( resid 20 and name HG2 )) 2.787 0.9865 0.9865 peak 17186 weight 1.00000E+00 volume 1.51895E+06 ppm1 3.074 ppm2 1.110
ASSI {224} (( resid 20 and name HD1 )) (( resid 20 and name HG2 )) 2.743 1.043 1.942 peak 17187 weight 1.00000E+00 volume 1.77673E+06 ppm1 2.992 ppm2 1.104 !1
ASSI {225} (( resid 20 and name HD2 )) (( resid 20 and name HE )) 3.267 1.567 2.247 peak 17216 weight 1.00000E+00 volume 3.73449E+05 ppm1 3.080 ppm2 7.623 !1
ASSI {226} (( resid 20 and name HD1 )) (( resid 20 and name HE )) 3.353 1.553 1.553 peak 17217 weight 1.00000E+00 volume 3.22046E+05 ppm1 2.993 ppm2 7.621
ASSI {227} (( resid 20 and name HD2 )) (( resid 23 and name HB1 )) 3.197 1.497 5.967 peak 18038 weight 1.00000E+00 volume 4.42675E+05 ppm1 3.095 ppm2 2.467 !2
ASSI {228} (( resid 20 and name HD2 )) (( resid 9 and name HB )) 3.732 1.932 1.932 peak 20801 weight 1.00000E+00 volume 1.38423E+05 ppm1 3.522 ppm2 3.071
ASSI {229} (( resid 21 and name HB2 )) (( resid 83 and name HB1 )) 3.716 2.016 6.147 peak 10776 weight 1.00000E+00 volume 1.24140E+05 ppm1 3.618 ppm2 2.405 !2
ASSI {230} (( resid 34 and name HB2 )) (( resid 21 and name HB1 )) 3.541 1.741 1.741 peak 11162 weight 1.00000E+00 volume 1.96839E+05 ppm1 2.793 ppm2 1.303
ASSI {231} (( resid 34 and name HB2 )) (( resid 21 and name HB2 )) 3.357 1.657 2.697 peak 11163 weight 1.00000E+00 volume 2.38263E+05 ppm1 2.398 ppm2 1.296 !1
ASSI {232} (( resid 21 and name HB1 )) (( resid 33 and name HB1 )) 3.345 1.544 1.544 peak 11171 weight 1.00000E+00 volume 3.33043E+05 ppm1 2.794 ppm2 3.110
ASSI {233} (( resid 21 and name HB2 )) ( resid 21 and name HE# ) 3.604 1.804 1.804 peak 11179 weight 1.00000E+00 volume 3.23423E+05 ppm1 2.396 ppm2 6.342
ASSI {234} (( resid 23 and name HB2 )) ( resid 21 and name HE# ) 3.712 1.912 1.912 peak 13336 weight 1.00000E+00 volume 2.86655E+05 ppm1 3.044 ppm2 6.336
ASSI {235} (( resid 34 and name HB2 )) ( resid 21 and name HE# ) 3.792 2.092 2.862 peak 14164 weight 1.00000E+00 volume 2.51332E+05 ppm1 1.301 ppm2 6.347 !1
ASSI {236} (( resid 34 and name HB1 )) ( resid 21 and name HE# ) 3.768 2.068 3.277 peak 14165 weight 1.00000E+00 volume 2.66454E+05 ppm1 1.873 ppm2 6.342 !1
ASSI {237} (( resid 30 and name HB2 )) ( resid 21 and name HE# ) 3.87 2.071 2.071 peak 15498 weight 1.00000E+00 volume 2.02472E+05 ppm1 2.914 ppm2 6.355
ASSI {238} (( resid 21 and name HB2 )) (( resid 33 and name HB2 )) 3.423 1.623 1.623 peak 16470 weight 1.00000E+00 volume 2.76579E+05 ppm1 2.250 ppm2 2.389
ASSI {239} ( resid 21 and name HE# ) (( resid 33 and name HB1 )) 4.04 2.24 2.24 peak 16493 weight 1.00000E+00 volume 1.38830E+05 ppm1 3.111 ppm2 6.335
ASSI {240} ( resid 8 and name HG2#) ( resid 21 and name HE# ) 4.742 2.942 2.942 peak 17595 weight 1.00000E+00 volume 1.29554E+05 ppm1 -0.556 ppm2 6.355
ASSI {241} (( resid 37 and name HB1 )) ( resid 21 and name HE# ) 4.266 2.566 6.066 peak 18618 weight 1.00000E+00 volume 1.03420E+05 ppm1 2.625 ppm2 6.335 !2
ASSI {242} ( resid 34 and name HD1#) (( resid 21 and name HB2 )) 3.367 1.567 1.567 peak 19002 weight 1.00000E+00 volume 9.99062E+05 ppm1 0.868 ppm2 2.394
ASSI {243} ( resid 34 and name HD2#) (( resid 21 and name HB2 )) 3.601 1.801 1.801 peak 19005 weight 1.00000E+00 volume 5.54023E+05 ppm1 0.776 ppm2 2.386
ASSI {244} (( resid 21 and name HB2 )) ( resid 35 and name HB# ) 3.303 1.603 5.402 peak 20064 weight 1.00000E+00 volume 3.59854E+05 ppm1 3.955 ppm2 2.394 !3
ASSI {245} (( resid 7 and name HD1 )) ( resid 22 and name HB# ) 3.309 1.609 2.029 peak 14762 weight 1.00000E+00 volume 3.25465E+05 ppm1 2.177 ppm2 1.437 !1
ASSI {246} (( resid 7 and name HG1 )) ( resid 22 and name HB# ) 3.422 1.622 1.622 peak 14764 weight 1.00000E+00 volume 2.59813E+05 ppm1 2.181 ppm2 1.164
ASSI {247} ( resid 9 and name HG2#) ( resid 22 and name HB# ) 3.877 2.177 2.737 peak 14765 weight 1.00000E+00 volume 2.98320E+05 ppm1 2.188 ppm2 0.547 !1
ASSI {248} (( resid 23 and name HB2 )) (( resid 33 and name HB2 )) 3.268 1.568 5.828 peak 13290 weight 1.00000E+00 volume 4.25139E+05 ppm1 3.041 ppm2 2.258 !2
ASSI {249} (( resid 23 and name HB1 )) (( resid 23 and name HB2 )) 2.466 0.6655 0.6655 peak 13295 weight 1.00000E+00 volume 4.94594E+06 ppm1 2.455 ppm2 3.030
ASSI {250} (( resid 23 and name HB2 )) ( resid 8 and name HD1#) 4.228 2.528 3.508 peak 13307 weight 1.00000E+00 volume 1.57197E+05 ppm1 3.044 ppm2 -0.075 !2
ASSI {251} (( resid 23 and name HB1 )) ( resid 8 and name HD1#) 4.614 2.914 3.334 peak 13308 weight 1.00000E+00 volume 8.04916E+04 ppm1 2.444 ppm2 -0.073 !1
ASSI {252} (( resid 8 and name HB )) (( resid 23 and name HB2 )) 3.448 1.748 5.058 peak 13311 weight 1.00000E+00 volume 2.66096E+05 ppm1 3.042 ppm2 -0.379 !2
ASSI {253} (( resid 23 and name HB1 )) ( resid 8 and name HG2#) 3.223 1.523 1.942 peak 13312 weight 1.00000E+00 volume 1.40800E+06 ppm1 2.454 ppm2 -0.564 !1
ASSI {254} (( resid 23 and name HB1 )) (( resid 47 and name HH2 )) 3.877 2.077 2.077 peak 13339 weight 1.00000E+00 volume 9.31920E+04 ppm1 2.453 ppm2 6.662
ASSI {255} (( resid 23 and name HB2 )) (( resid 47 and name HH2 )) 3.516 1.816 3.586 peak 13340 weight 1.00000E+00 volume 2.37547E+05 ppm1 3.039 ppm2 6.652 !2
ASSI {256} (( resid 23 and name HB2 )) ( resid 8 and name HG2#) 3.295 1.495 1.495 peak 17583 weight 1.00000E+00 volume 1.13369E+06 ppm1 -0.561 ppm2 3.034
ASSI {257} (( resid 7 and name HB1 )) (( resid 24 and name HB2 )) 3.486 1.686 1.686 peak 20112 weight 1.00000E+00 volume 2.47423E+05 ppm1 1.651 ppm2 2.546
ASSI {258} (( resid 25 and name HB1 )) (( resid 25 and name HB2 )) 2.45 0.75 2.17 peak 11414 weight 1.00000E+00 volume 5.25003E+06 ppm1 3.260 ppm2 3.158 !1
ASSI {259} (( resid 25 and name HB1 )) ( resid 27 and name HB# ) 3.552 1.852 2.682 peak 11416 weight 1.00000E+00 volume 1.89029E+05 ppm1 3.266 ppm2 3.433 !1
ASSI {260} (( resid 25 and name HB2 )) ( resid 27 and name HB# ) 3.351 1.651 3.511 peak 11417 weight 1.00000E+00 volume 3.28832E+05 ppm1 3.150 ppm2 3.434 !2
ASSI {261} (( resid 25 and name HB1 )) ( resid 26 and name HB# ) 3.539 1.839 2.929 peak 11610 weight 1.00000E+00 volume 2.01074E+05 ppm1 2.889 ppm2 3.269 !1
ASSI {262} ( resid 84 and name HG# ) ( resid 26 and name HB# ) 3.338 1.638 2.038 peak 11609 weight 1.00000E+00 volume 3.08730E+05 ppm1 2.885 ppm2 1.338 !1
ASSI {263} ( resid 26 and name HB# ) ( resid 55 and name HE# ) 3.928 2.127 2.127 peak 11615 weight 1.00000E+00 volume 1.64482E+05 ppm1 2.886 ppm2 7.394
ASSI {264} ( resid 84 and name HB# ) ( resid 26 and name HB# ) 3.049 1.249 1.249 peak 11860 weight 1.00000E+00 volume 6.59284E+05 ppm1 1.695 ppm2 2.885
ASSI {265} ( resid 85 and name HB# ) ( resid 26 and name HB# ) 4.296 2.496 2.496 peak 16730 weight 1.00000E+00 volume 1.31262E+05 ppm1 0.145 ppm2 2.896
ASSI {266} ( resid 28 and name HB# ) ( resid 27 and name HB# ) 3.872 2.072 2.072 peak 10816 weight 1.00000E+00 volume 3.18676E+05 ppm1 1.381 ppm2 3.430
ASSI {267} (( resid 29 and name HB1 )) ( resid 28 and name HB# ) 4.134 2.334 2.334 peak 13981 weight 1.00000E+00 volume 1.30595E+05 ppm1 2.671 ppm2 1.390
ASSI {268} (( resid 50 and name HB2 )) ( resid 28 and name HB# ) 3.803 2.103 4.353 peak 16874 weight 1.00000E+00 volume 3.44165E+05 ppm1 3.216 ppm2 1.371 !2
ASSI {269} (( resid 29 and name HB2 )) ( resid 28 and name HB# ) 3.822 2.022 2.022 peak 21999 weight 1.00000E+00 volume 3.30108E+05 ppm1 3.011 ppm2 1.378
ASSI {270} (( resid 53 and name HB2 )) (( resid 29 and name HB2 )) 3.294 1.594 2.024 peak 13976 weight 1.00000E+00 volume 3.58045E+05 ppm1 3.013 ppm2 2.154 !1
ASSI {271} (( resid 53 and name HB2 )) (( resid 29 and name HB1 )) 3.361 1.561 1.561 peak 13977 weight 1.00000E+00 volume 3.06549E+05 ppm1 2.665 ppm2 2.147
ASSI {272} (( resid 53 and name HB1 )) (( resid 29 and name HB2 )) 3.341 1.641 3.121 peak 13979 weight 1.00000E+00 volume 3.10427E+05 ppm1 3.013 ppm2 1.588 !1
ASSI {273} (( resid 29 and name HB1 )) (( resid 29 and name HB2 )) 2.64 0.8405 0.8405 peak 21997 weight 1.00000E+00 volume 2.52845E+06 ppm1 2.663 ppm2 3.007
ASSI {274} (( resid 83 and name HB2 )) ( resid 30 and name HE# ) 3.551 1.851 3.992 peak 10799 weight 1.00000E+00 volume 3.86834E+05 ppm1 3.736 ppm2 6.389 !2
ASSI {275} (( resid 83 and name HB1 )) ( resid 30 and name HE# ) 3.548 1.848 2.338 peak 10800 weight 1.00000E+00 volume 4.01403E+05 ppm1 3.614 ppm2 6.386 !1
ASSI {276} ( resid 80 and name HD2#) (( resid 30 and name HZ )) 4.162 2.362 2.362 peak 10965 weight 1.00000E+00 volume 1.69301E+05 ppm1 0.870 ppm2 5.777
ASSI {277} (( resid 80 and name HB1 )) ( resid 30 and name HE# ) 4.16 2.361 2.361 peak 12709 weight 1.00000E+00 volume 1.15697E+05 ppm1 1.571 ppm2 6.370
ASSI {278} ( resid 30 and name HD# ) (( resid 80 and name HB1 )) 4.166 2.366 2.366 peak 12712 weight 1.00000E+00 volume 1.12807E+05 ppm1 1.569 ppm2 6.871
ASSI {279} (( resid 34 and name HB1 )) ( resid 30 and name HE# ) 3.831 2.031 2.031 peak 14166 weight 1.00000E+00 volume 2.22804E+05 ppm1 1.879 ppm2 6.388
ASSI {280} (( resid 34 and name HB2 )) ( resid 30 and name HE# ) 3.812 2.012 2.012 peak 14167 weight 1.00000E+00 volume 2.36677E+05 ppm1 1.299 ppm2 6.388
ASSI {281} (( resid 30 and name HB1 )) (( resid 30 and name HB2 )) 3.057 1.257 1.257 peak 15487 weight 1.00000E+00 volume 6.46622E+05 ppm1 2.915 ppm2 2.710
ASSI {282} (( resid 30 and name HB1 )) (( resid 33 and name HB2 )) 3.518 1.718 1.718 peak 15490 weight 1.00000E+00 volume 2.08854E+05 ppm1 2.712 ppm2 2.229
ASSI {283} ( resid 30 and name HE# ) (( resid 30 and name HB1 )) 3.952 2.151 2.151 peak 15497 weight 1.00000E+00 volume 1.63954E+05 ppm1 2.703 ppm2 6.366
ASSI {284} (( resid 30 and name HB2 )) ( resid 33 and name HD# ) 3.631 1.831 1.831 peak 15504 weight 1.00000E+00 volume 3.20619E+05 ppm1 2.911 ppm2 6.751
ASSI {285} (( resid 30 and name HB2 )) (( resid 33 and name HB1 )) 2.913 1.213 2.203 peak 16487 weight 1.00000E+00 volume 9.83952E+05 ppm1 3.109 ppm2 2.911 !1
ASSI {286} ( resid 30 and name HD# ) (( resid 53 and name HB2 )) 3.532 1.832 3.752 peak 18555 weight 1.00000E+00 volume 3.92258E+05 ppm1 2.162 ppm2 6.869 !1
ASSI {287} (( resid 37 and name HB2 )) ( resid 30 and name HE# ) 4.177 2.377 2.377 peak 18617 weight 1.00000E+00 volume 1.25361E+05 ppm1 2.744 ppm2 6.375
ASSI {288} ( resid 34 and name HD2#) (( resid 30 and name HZ )) 3.894 2.094 2.094 peak 19032 weight 1.00000E+00 volume 3.00068E+05 ppm1 0.776 ppm2 5.771
ASSI {289} ( resid 34 and name HD1#) (( resid 30 and name HZ )) 3.574 1.774 1.774 peak 19033 weight 1.00000E+00 volume 6.03141E+05 ppm1 0.871 ppm2 5.775
ASSI {290} ( resid 34 and name HD2#) ( resid 30 and name HE# ) 3.747 1.947 1.947 peak 19034 weight 1.00000E+00 volume 8.22222E+05 ppm1 0.778 ppm2 6.370
ASSI {291} (( resid 81 and name HB1 )) ( resid 30 and name HE# ) 4.057 2.257 2.257 peak 19169 weight 1.00000E+00 volume 1.43408E+05 ppm1 3.315 ppm2 6.384
ASSI {292} (( resid 40 and name HG11)) ( resid 30 and name HE# ) 4.367 2.667 3.107 peak 20004 weight 1.00000E+00 volume 8.66939E+04 ppm1 1.386 ppm2 6.379 !1
ASSI {293} ( resid 30 and name HD# ) ( resid 35 and name HB# ) 3.522 1.822 5.003 peak 20072 weight 1.00000E+00 volume 4.26577E+05 ppm1 3.955 ppm2 6.836 !3
ASSI {294} (( resid 31 and name HB1 )) (( resid 31 and name HB2 )) 2.653 0.853 0.853 peak 13113 weight 1.00000E+00 volume 2.43290E+06 ppm1 3.562 ppm2 3.082
ASSI {295} ( resid 32 and name HG2#) (( resid 32 and name HB )) 2.66 0.86 0.86 peak 17795 weight 1.00000E+00 volume 7.69684E+06 ppm1 0.544 ppm2 3.612
ASSI {296} (( resid 33 and name HB1 )) (( resid 33 and name HB2 )) 2.717 0.917 0.917 peak 16469 weight 1.00000E+00 volume 2.00836E+06 ppm1 3.104 ppm2 2.243
ASSI {297} (( resid 33 and name HB2 )) (( resid 34 and name HG )) 3.687 1.987 2.837 peak 16474 weight 1.00000E+00 volume 1.53989E+05 ppm1 2.240 ppm2 1.716 !1
ASSI {298} ( resid 34 and name HD1#) (( resid 33 and name HB1 )) 4.231 2.431 2.431 peak 16479 weight 1.00000E+00 volume 1.47215E+05 ppm1 3.106 ppm2 0.868
ASSI {299} ( resid 34 and name HD2#) (( resid 33 and name HB1 )) 4.314 2.614 3.224 peak 16480 weight 1.00000E+00 volume 1.25509E+05 ppm1 3.107 ppm2 0.785 !1
ASSI {300} ( resid 34 and name HD2#) (( resid 33 and name HB2 )) 4.538 2.738 2.738 peak 16481 weight 1.00000E+00 volume 9.69653E+04 ppm1 2.242 ppm2 0.783
ASSI {301} ( resid 34 and name HD2#) ( resid 33 and name HD# ) 3.979 2.279 2.769 peak 19038 weight 1.00000E+00 volume 4.64262E+05 ppm1 0.788 ppm2 6.745 !1
ASSI {302} ( resid 34 and name HD1#) ( resid 33 and name HD# ) 4.055 2.255 2.255 peak 19041 weight 1.00000E+00 volume 4.45367E+05 ppm1 0.869 ppm2 6.739
ASSI {303} ( resid 34 and name HD2#) (( resid 36 and name HD1 )) 3.811 2.111 3.08 peak 11212 weight 1.00000E+00 volume 3.20578E+05 ppm1 3.239 ppm2 0.770 !1
ASSI {304} ( resid 34 and name HD2#) (( resid 36 and name HG1 )) 4.078 2.278 2.278 peak 12045 weight 1.00000E+00 volume 1.89614E+05 ppm1 1.785 ppm2 0.773
ASSI {305} (( resid 34 and name HB1 )) (( resid 34 and name HB2 )) 2.508 0.708 0.708 peak 14134 weight 1.00000E+00 volume 4.22953E+06 ppm1 1.874 ppm2 1.290
ASSI {306} ( resid 34 and name HD2#) (( resid 34 and name HB1 )) 3.406 1.606 1.606 peak 14136 weight 1.00000E+00 volume 8.06516E+05 ppm1 1.878 ppm2 0.779
ASSI {307} ( resid 34 and name HD2#) (( resid 34 and name HB2 )) 3.404 1.604 1.604 peak 14146 weight 1.00000E+00 volume 8.06502E+05 ppm1 1.299 ppm2 0.786
ASSI {308} (( resid 34 and name HB2 )) (( resid 40 and name HG12)) 3.336 1.636 6.536 peak 14147 weight 1.00000E+00 volume 3.11771E+05 ppm1 1.297 ppm2 0.715 !3
ASSI {309} ( resid 34 and name HD2#) (( resid 34 and name HG )) 2.99 1.191 1.191 peak 17121 weight 1.00000E+00 volume 2.33909E+06 ppm1 1.703 ppm2 0.781
ASSI {310} (( resid 37 and name HB1 )) (( resid 34 and name HG )) 3.584 1.884 2.324 peak 17124 weight 1.00000E+00 volume 1.71392E+05 ppm1 1.707 ppm2 2.630 !1
ASSI {311} ( resid 34 and name HD2#) (( resid 37 and name HB2 )) 3.611 1.811 1.811 peak 18603 weight 1.00000E+00 volume 4.98937E+05 ppm1 2.749 ppm2 0.766
ASSI {312} ( resid 34 and name HD2#) (( resid 37 and name HB1 )) 3.752 1.952 1.952 peak 18604 weight 1.00000E+00 volume 3.66992E+05 ppm1 2.631 ppm2 0.763
ASSI {313} ( resid 34 and name HD1#) (( resid 40 and name HB )) 2.971 1.271 6.561 peak 18989 weight 1.00000E+00 volume 2.49729E+06 ppm1 0.869 ppm2 1.160 !2
ASSI {314} ( resid 34 and name HD1#) (( resid 34 and name HG )) 3.072 1.272 1.272 peak 18997 weight 1.00000E+00 volume 2.03197E+06 ppm1 0.872 ppm2 1.705
ASSI {315} ( resid 34 and name HD2#) (( resid 36 and name HD2 )) 3.928 2.228 2.658 peak 21196 weight 1.00000E+00 volume 2.62285E+05 ppm1 3.128 ppm2 0.768 !1
ASSI {316} ( resid 34 and name HD1#) (( resid 38 and name HB1 )) 4.227 2.527 3.177 peak 23604 weight 1.00000E+00 volume 1.42776E+05 ppm1 2.341 ppm2 0.888 !1
ASSI {317} ( resid 34 and name HD1#) (( resid 80 and name HB2 )) 3.035 1.335 5.325 peak 23653 weight 1.00000E+00 volume 2.15241E+06 ppm1 0.874 ppm2 1.321 !3
ASSI {318} (( resid 36 and name HG1 )) ( resid 35 and name HB# ) 3.669 1.869 1.869 peak 12059 weight 1.00000E+00 volume 1.57347E+05 ppm1 1.795 ppm2 3.937
ASSI {319} (( resid 36 and name HB1 )) ( resid 35 and name HB# ) 3.096 1.396 2.106 peak 20065 weight 1.00000E+00 volume 5.89243E+05 ppm1 3.954 ppm2 2.057 !1
ASSI {320} (( resid 36 and name HG2 )) ( resid 35 and name HB# ) 2.91 1.21 3.34 peak 20067 weight 1.00000E+00 volume 1.03451E+06 ppm1 3.960 ppm2 1.540 !2
ASSI {321} (( resid 36 and name HB1 )) (( resid 36 and name HD2 )) 2.885 1.085 1.085 peak 11194 weight 1.00000E+00 volume 1.11451E+06 ppm1 3.137 ppm2 2.072
ASSI {322} (( resid 36 and name HD2 )) (( resid 36 and name HE )) 2.777 0.977 0.977 peak 11199 weight 1.00000E+00 volume 1.52846E+06 ppm1 3.143 ppm2 6.784
ASSI {323} (( resid 36 and name HB2 )) (( resid 36 and name HD2 )) 2.607 0.907 1.526 peak 11207 weight 1.00000E+00 volume 2.71444E+06 ppm1 3.139 ppm2 1.757 !1
ASSI {324} (( resid 36 and name HB1 )) (( resid 36 and name HG2 )) 2.865 1.066 1.066 peak 12046 weight 1.00000E+00 volume 1.23581E+06 ppm1 1.557 ppm2 2.054
ASSI {325} (( resid 36 and name HB1 )) (( resid 36 and name HG1 )) 2.949 1.149 1.149 peak 12047 weight 1.00000E+00 volume 9.25249E+05 ppm1 1.793 ppm2 2.043
ASSI {326} (( resid 78 and name HB2 )) (( resid 36 and name HG1 )) 2.977 1.177 1.177 peak 12055 weight 1.00000E+00 volume 8.47667E+05 ppm1 1.789 ppm2 3.120
ASSI {327} (( resid 78 and name HB2 )) (( resid 36 and name HG2 )) 2.974 1.174 1.174 peak 12057 weight 1.00000E+00 volume 8.59045E+05 ppm1 1.553 ppm2 3.117
ASSI {328} (( resid 36 and name HG1 )) (( resid 36 and name HE )) 3.386 1.587 1.587 peak 12067 weight 1.00000E+00 volume 2.75916E+05 ppm1 1.796 ppm2 6.789
ASSI {329} (( resid 36 and name HG2 )) (( resid 36 and name HE )) 3.178 1.377 1.377 peak 12068 weight 1.00000E+00 volume 4.88919E+05 ppm1 1.551 ppm2 6.781
ASSI {330} (( resid 36 and name HD2 )) (( resid 38 and name HD21)) 3.224 1.524 2.425 peak 21193 weight 1.00000E+00 volume 4.47478E+05 ppm1 3.129 ppm2 8.528 !1
ASSI {331} (( resid 36 and name HD1 )) (( resid 38 and name HD21)) 3.373 1.573 1.573 peak 21194 weight 1.00000E+00 volume 2.89575E+05 ppm1 3.233 ppm2 8.527
ASSI {332} (( resid 36 and name HB1 )) (( resid 36 and name HE )) 3.312 1.513 1.513 peak 21500 weight 1.00000E+00 volume 3.38563E+05 ppm1 2.068 ppm2 6.785
ASSI {333} (( resid 37 and name HB1 )) (( resid 37 and name HB2 )) 2.641 0.841 0.841 peak 18586 weight 1.00000E+00 volume 2.47478E+06 ppm1 2.750 ppm2 2.625
ASSI {334} (( resid 80 and name HB2 )) (( resid 37 and name HB2 )) 3.303 1.502 1.502 peak 18597 weight 1.00000E+00 volume 3.59033E+05 ppm1 2.761 ppm2 1.333
ASSI {335} (( resid 80 and name HB2 )) (( resid 37 and name HB1 )) 3.564 1.764 1.764 peak 18598 weight 1.00000E+00 volume 1.77261E+05 ppm1 2.620 ppm2 1.329
ASSI {336} (( resid 37 and name HB2 )) ( resid 49 and name HG2#) 3.35 1.65 4.69 peak 18602 weight 1.00000E+00 volume 9.54730E+05 ppm1 2.755 ppm2 0.840 !3
ASSI {337} (( resid 37 and name HB2 )) ( resid 40 and name HD1#) 4.397 2.597 2.597 peak 18605 weight 1.00000E+00 volume 1.09223E+05 ppm1 2.744 ppm2 -0.583
ASSI {338} (( resid 37 and name HB1 )) ( resid 40 and name HD1#) 4.551 2.751 2.751 peak 18606 weight 1.00000E+00 volume 8.81390E+04 ppm1 2.627 ppm2 -0.589
ASSI {339} (( resid 37 and name HB2 )) (( resid 81 and name HB1 )) 3.303 1.603 5.002 peak 19136 weight 1.00000E+00 volume 3.93463E+05 ppm1 3.321 ppm2 2.768 !1
ASSI {340} ( resid 40 and name HD1#) (( resid 38 and name HB2 )) 4.356 2.556 2.556 peak 18834 weight 1.00000E+00 volume 1.17120E+05 ppm1 2.769 ppm2 -0.610
ASSI {341} (( resid 38 and name HB2 )) ( resid 70 and name HE# ) 3.869 2.169 3.109 peak 18847 weight 1.00000E+00 volume 1.75039E+05 ppm1 2.775 ppm2 6.528 !1
ASSI {342} (( resid 38 and name HB1 )) ( resid 70 and name HE# ) 3.419 1.719 2.059 peak 18848 weight 1.00000E+00 volume 5.09744E+05 ppm1 2.341 ppm2 6.531 !1
ASSI {343} (( resid 38 and name HB1 )) (( resid 38 and name HD21)) 2.888 1.088 1.088 peak 18853 weight 1.00000E+00 volume 1.10294E+06 ppm1 2.336 ppm2 8.541
ASSI {344} (( resid 38 and name HB2 )) (( resid 38 and name HD21)) 2.788 0.988 0.988 peak 18854 weight 1.00000E+00 volume 1.52670E+06 ppm1 2.772 ppm2 8.545
ASSI {345} (( resid 41 and name HD2 )) (( resid 39 and name HB1 )) 3.04 1.34 4.94 peak 10518 weight 1.00000E+00 volume 7.21204E+05 ppm1 1.453 ppm2 3.849 !3
ASSI {346} (( resid 67 and name HB2 )) (( resid 39 and name HB1 )) 3.33 1.63 2.2 peak 13132 weight 1.00000E+00 volume 3.25625E+05 ppm1 3.841 ppm2 3.236 !1
ASSI {347} (( resid 39 and name HB1 )) (( resid 70 and name HB1 )) 3.476 1.776 2.896 peak 13139 weight 1.00000E+00 volume 2.44928E+05 ppm1 3.842 ppm2 2.315 !1
ASSI {348} (( resid 69 and name HG2 )) (( resid 39 and name HB1 )) 3.36 1.56 1.56 peak 13145 weight 1.00000E+00 volume 2.99285E+05 ppm1 3.844 ppm2 1.946
ASSI {349} ( resid 40 and name HD1#) (( resid 39 and name HB1 )) 4.261 2.461 2.461 peak 13156 weight 1.00000E+00 volume 1.43792E+05 ppm1 3.841 ppm2 -0.610
ASSI {350} (( resid 39 and name HB1 )) (( resid 39 and name HB2 )) 2.905 1.105 1.105 peak 13159 weight 1.00000E+00 volume 1.09473E+06 ppm1 3.840 ppm2 4.310
ASSI {351} (( resid 68 and name HB2 )) (( resid 39 and name HB2 )) 3.526 1.826 2.396 peak 15022 weight 1.00000E+00 volume 2.00152E+05 ppm1 2.143 ppm2 4.320 !1
ASSI {352} (( resid 68 and name HB1 )) (( resid 39 and name HB2 )) 3.468 1.667 1.667 peak 15023 weight 1.00000E+00 volume 2.28411E+05 ppm1 2.092 ppm2 4.317
ASSI {353} (( resid 39 and name HB2 )) (( resid 68 and name HD2 )) 3.76 2.06 2.73 peak 16931 weight 1.00000E+00 volume 1.39171E+05 ppm1 3.929 ppm2 4.337 !1
ASSI {354} (( resid 69 and name HG1 )) (( resid 39 and name HB2 )) 3.779 2.079 2.619 peak 17986 weight 1.00000E+00 volume 1.16709E+05 ppm1 2.064 ppm2 4.320 !1
ASSI {355} (( resid 40 and name HG12)) (( resid 83 and name HB2 )) 3.548 1.848 5.208 peak 10789 weight 1.00000E+00 volume 2.02349E+05 ppm1 3.710 ppm2 0.716 !3
ASSI {356} (( resid 40 and name HG12)) (( resid 83 and name HB1 )) 3.962 2.262 4.612 peak 10790 weight 1.00000E+00 volume 8.07689E+04 ppm1 3.619 ppm2 0.713 !3
ASSI {357} ( resid 40 and name HD1#) ( resid 80 and name HD2#) 3.492 1.792 2.572 peak 10930 weight 1.00000E+00 volume 2.14249E+06 ppm1 0.864 ppm2 -0.605 !1
ASSI {358} ( resid 40 and name HD1#) ( resid 80 and name HD1#) 4.256 2.457 2.457 peak 10987 weight 1.00000E+00 volume 4.52106E+05 ppm1 1.174 ppm2 -0.599
ASSI {359} (( resid 62 and name HB1 )) (( resid 40 and name HG12)) 3.069 1.369 4.378 peak 11018 weight 1.00000E+00 volume 6.72366E+05 ppm1 1.403 ppm2 0.717 !3
ASSI {360} (( resid 62 and name HB2 )) (( resid 40 and name HG12)) 3.093 1.393 4.202 peak 11021 weight 1.00000E+00 volume 5.93643E+05 ppm1 1.351 ppm2 0.714 !3
ASSI {361} (( resid 62 and name HB2 )) ( resid 40 and name HD1#) 4.605 2.805 2.805 peak 11028 weight 1.00000E+00 volume 7.93207E+04 ppm1 1.355 ppm2 -0.588
ASSI {362} (( resid 40 and name HG12)) ( resid 42 and name HG2#) 2.788 1.088 3.918 peak 11428 weight 1.00000E+00 volume 4.81058E+06 ppm1 1.081 ppm2 0.714 !2
ASSI {363} ( resid 40 and name HG2#) ( resid 42 and name HG2#) 4.215 2.414 2.414 peak 11430 weight 1.00000E+00 volume 4.48098E+05 ppm1 1.088 ppm2 0.236
ASSI {364} ( resid 9 and name HG2#) ( resid 40 and name HD1#) 4.553 2.853 3.523 peak 11715 weight 1.00000E+00 volume 2.69716E+05 ppm1 0.552 ppm2 -0.588 !1
ASSI {365} ( resid 40 and name HD1#) (( resid 73 and name HB1 )) 4.428 2.627 2.627 peak 12356 weight 1.00000E+00 volume 1.12012E+05 ppm1 2.566 ppm2 -0.588
ASSI {366} (( resid 41 and name HD1 )) ( resid 40 and name HG2#) 4.231 2.431 2.431 peak 13500 weight 1.00000E+00 volume 1.48253E+05 ppm1 1.344 ppm2 0.232
ASSI {367} ( resid 40 and name HG2#) ( resid 8 and name HD1#) 3.482 1.683 1.683 peak 14031 weight 1.00000E+00 volume 2.20062E+06 ppm1 0.246 ppm2 -0.066
ASSI {368} (( resid 8 and name HG11)) ( resid 40 and name HG2#) 3.096 1.296 1.296 peak 14032 weight 1.00000E+00 volume 1.99802E+06 ppm1 0.247 ppm2 0.517
ASSI {369} ( resid 62 and name HD2#) ( resid 40 and name HG2#) 3.453 1.653 1.653 peak 14033 weight 1.00000E+00 volume 2.38003E+06 ppm1 0.246 ppm2 -0.240
ASSI {370} ( resid 40 and name HG2#) ( resid 40 and name HD1#) 3.34 1.539 1.539 peak 14034 weight 1.00000E+00 volume 3.15414E+06 ppm1 0.246 ppm2 -0.594
ASSI {371} ( resid 40 and name HG2#) ( resid 8 and name HG2#) 3.432 1.632 1.632 peak 14035 weight 1.00000E+00 volume 2.49710E+06 ppm1 0.245 ppm2 -0.558
ASSI {372} (( resid 8 and name HG12)) ( resid 40 and name HG2#) 3.377 1.577 1.577 peak 14036 weight 1.00000E+00 volume 9.49546E+05 ppm1 0.247 ppm2 -0.779
ASSI {373} ( resid 40 and name HG2#) (( resid 40 and name HG12)) 2.855 1.055 1.055 peak 14037 weight 1.00000E+00 volume 3.88099E+06 ppm1 0.247 ppm2 0.704
ASSI {374} (( resid 41 and name HB2 )) ( resid 40 and name HG2#) 3.844 2.044 2.044 peak 14042 weight 1.00000E+00 volume 3.18855E+05 ppm1 0.251 ppm2 1.686
OR {374} (( resid 41 and name HE2 )) ( resid 40 and name HG2#)
ASSI {375} (( resid 40 and name HB )) ( resid 42 and name HG1#) 3.51 1.81 4.35 peak 14443 weight 1.00000E+00 volume 6.12951E+05 ppm1 1.180 ppm2 0.738 !2
ASSI {376} (( resid 40 and name HB )) ( resid 8 and name HD1#) 4.254 2.454 2.454 peak 14446 weight 1.00000E+00 volume 1.47678E+05 ppm1 1.177 ppm2 -0.055
ASSI {377} ( resid 62 and name HD2#) (( resid 40 and name HB )) 3.619 1.819 1.819 peak 14447 weight 1.00000E+00 volume 5.40402E+05 ppm1 1.176 ppm2 -0.242
ASSI {378} (( resid 40 and name HB )) ( resid 40 and name HD1#) 3.415 1.615 1.615 peak 14448 weight 1.00000E+00 volume 8.42935E+05 ppm1 1.176 ppm2 -0.598
ASSI {379} (( resid 69 and name HB1 )) (( resid 40 and name HB )) 3.055 1.355 5.585 peak 14451 weight 1.00000E+00 volume 7.22225E+05 ppm1 1.179 ppm2 1.791 !2
ASSI {380} (( resid 40 and name HB )) (( resid 67 and name HB2 )) 3.274 1.474 1.474 peak 14456 weight 1.00000E+00 volume 4.01269E+05 ppm1 1.181 ppm2 3.234
ASSI {381} ( resid 40 and name HD1#) ( resid 49 and name HG2#) 3.827 2.027 2.027 peak 16607 weight 1.00000E+00 volume 1.04805E+06 ppm1 0.831 ppm2 -0.588
ASSI {382} ( resid 40 and name HD1#) ( resid 49 and name HG1#) 3.551 1.752 1.752 peak 16608 weight 1.00000E+00 volume 1.90439E+06 ppm1 1.069 ppm2 -0.581
ASSI {383} (( resid 40 and name HG12)) (( resid 67 and name HB1 )) 3.776 2.076 3.186 peak 16879 weight 1.00000E+00 volume 1.10946E+05 ppm1 3.807 ppm2 0.719 !2
ASSI {384} ( resid 40 and name HD1#) (( resid 67 and name HB1 )) 4.135 2.335 2.335 peak 16885 weight 1.00000E+00 volume 1.72142E+05 ppm1 3.809 ppm2 -0.599
ASSI {385} ( resid 40 and name HG2#) (( resid 43 and name HG2 )) 4.088 2.388 4.158 peak 17351 weight 1.00000E+00 volume 2.10612E+05 ppm1 2.198 ppm2 0.241 !2
ASSI {386} (( resid 40 and name HG12)) ( resid 8 and name HG2#) 3.324 1.624 2.873 peak 17572 weight 1.00000E+00 volume 9.62813E+05 ppm1 -0.560 ppm2 0.711 !2
ASSI {387} (( resid 62 and name HG )) ( resid 40 and name HD1#) 3.854 2.054 2.054 peak 17770 weight 1.00000E+00 volume 3.50741E+05 ppm1 1.102 ppm2 -0.583
ASSI {388} (( resid 8 and name HG11)) (( resid 40 and name HG12)) 2.998 1.298 1.738 peak 18927 weight 1.00000E+00 volume 7.92973E+05 ppm1 0.525 ppm2 0.696 !1
ASSI {389} (( resid 8 and name HG12)) (( resid 40 and name HG12)) 3.241 1.441 1.441 peak 18928 weight 1.00000E+00 volume 4.26867E+05 ppm1 -0.786 ppm2 0.718
ASSI {390} ( resid 40 and name HD1#) (( resid 80 and name HG )) 4.146 2.346 2.346 peak 19333 weight 1.00000E+00 volume 1.89982E+05 ppm1 1.795 ppm2 -0.591
ASSI {391} ( resid 62 and name HD2#) ( resid 40 and name HD1#) 3.318 1.518 1.518 peak 19629 weight 1.00000E+00 volume 3.34552E+06 ppm1 -0.240 ppm2 -0.597
ASSI {392} ( resid 62 and name HD1#) ( resid 40 and name HD1#) 3.588 1.788 1.788 peak 19630 weight 1.00000E+00 volume 1.77180E+06 ppm1 0.278 ppm2 -0.598
ASSI {393} (( resid 40 and name HG11)) (( resid 40 and name HG12)) 3.04 1.24 1.24 peak 19983 weight 1.00000E+00 volume 7.10757E+05 ppm1 1.394 ppm2 0.707
ASSI {394} (( resid 40 and name HG11)) ( resid 8 and name HD1#) 4.4 2.6 2.6 peak 19986 weight 1.00000E+00 volume 1.22567E+05 ppm1 1.385 ppm2 -0.072
ASSI {395} ( resid 62 and name HD2#) (( resid 40 and name HG11)) 4.187 2.387 2.387 peak 19987 weight 1.00000E+00 volume 1.78283E+05 ppm1 1.380 ppm2 -0.238
ASSI {396} (( resid 40 and name HG11)) ( resid 40 and name HD1#) 3.333 1.633 2.343 peak 19990 weight 1.00000E+00 volume 1.03078E+06 ppm1 1.396 ppm2 -0.593 !1
ASSI {397} (( resid 8 and name HB )) (( resid 40 and name HG12)) 3.489 1.789 3.428 peak 20340 weight 1.00000E+00 volume 2.28007E+05 ppm1 -0.373 ppm2 0.717 !2
ASSI {398} ( resid 40 and name HD1#) ( resid 8 and name HD1#) 3.95 2.15 2.15 peak 20753 weight 1.00000E+00 volume 8.03630E+05 ppm1 -0.591 ppm2 -0.072
ASSI {399} (( resid 40 and name HG12)) ( resid 40 and name HD1#) 3.045 1.245 1.245 peak 20758 weight 1.00000E+00 volume 2.11748E+06 ppm1 -0.585 ppm2 0.705
ASSI {400} (( resid 41 and name HB1 )) ( resid 40 and name HD1#) 4.107 2.407 3.598 peak 20764 weight 1.00000E+00 volume 1.92578E+05 ppm1 -0.589 ppm2 1.735 !2
ASSI {401} ( resid 40 and name HD1#) (( resid 73 and name HB2 )) 4.314 2.514 2.514 peak 20770 weight 1.00000E+00 volume 1.35368E+05 ppm1 -0.591 ppm2 3.453
ASSI {402} ( resid 40 and name HD1#) (( resid 83 and name HB1 )) 4.425 2.624 2.624 peak 20771 weight 1.00000E+00 volume 1.06745E+05 ppm1 -0.594 ppm2 3.615
ASSI {403} ( resid 40 and name HG2#) (( resid 9 and name HB )) 3.933 2.133 2.133 peak 20812 weight 1.00000E+00 volume 2.82806E+05 ppm1 3.516 ppm2 0.233
ASSI {404} ( resid 40 and name HD1#) (( resid 49 and name HB )) 4.022 2.222 2.222 peak 21332 weight 1.00000E+00 volume 2.19272E+05 ppm1 2.308 ppm2 -0.594
ASSI {405} (( resid 41 and name HG1 )) ( resid 62 and name HD1#) 3.608 1.908 4.608 peak 11530 weight 1.00000E+00 volume 5.04586E+05 ppm1 0.798 ppm2 0.281 !3
ASSI {406} ( resid 9 and name HG2#) (( resid 41 and name HB2 )) 3.576 1.876 2.526 peak 11720 weight 1.00000E+00 volume 5.60338E+05 ppm1 0.553 ppm2 1.683 !1
OR {406} ( resid 9 and name HG2#) (( resid 41 and name HE2 ))
ASSI {407} (( resid 41 and name HG1 )) ( resid 66 and name HB# ) 3.071 1.371 2.921 peak 13050 weight 1.00000E+00 volume 6.34589E+05 ppm1 1.999 ppm2 0.786 !2
ASSI {408} (( resid 41 and name HD1 )) ( resid 9 and name HG2#) 3.761 1.962 1.962 peak 13497 weight 1.00000E+00 volume 3.84332E+05 ppm1 1.350 ppm2 0.551
ASSI {409} (( resid 41 and name HD1 )) (( resid 41 and name HE1 )) 2.802 1.002 1.002 peak 13502 weight 1.00000E+00 volume 1.46119E+06 ppm1 1.355 ppm2 1.945
ASSI {410} (( resid 41 and name HE1 )) (( resid 41 and name HE2 )) 2.436 0.636 0.636 peak 14414 weight 1.00000E+00 volume 5.38396E+06 ppm1 1.939 ppm2 1.690
OR {410} (( resid 41 and name HB2 )) (( resid 41 and name HE1 ))
ASSI {411} (( resid 41 and name HD1 )) (( resid 41 and name HE2 )) 2.653 0.853 0.853 peak 14419 weight 1.00000E+00 volume 2.33077E+06 ppm1 1.688 ppm2 1.358
ASSI {412} (( resid 41 and name HG1 )) (( resid 41 and name HE2 )) 2.78 0.98 0.98 peak 14420 weight 1.00000E+00 volume 1.55551E+06 ppm1 1.686 ppm2 0.784
ASSI {413} (( resid 41 and name HG1 )) (( resid 41 and name HE1 )) 3.008 1.208 1.208 peak 14422 weight 1.00000E+00 volume 8.16175E+05 ppm1 1.953 ppm2 0.800
ASSI {414} (( resid 41 and name HB2 )) (( resid 66 and name HG1 )) 2.793 1.093 1.493 peak 14609 weight 1.00000E+00 volume 1.43131E+06 ppm1 1.904 ppm2 1.676 !1
OR {414} (( resid 41 and name HE2 )) (( resid 66 and name HG1 ))
ASSI {415} (( resid 41 and name HD1 )) (( resid 66 and name HG1 )) 2.976 1.276 3.806 peak 14611 weight 1.00000E+00 volume 8.67595E+05 ppm1 1.889 ppm2 1.332 !3
ASSI {416} (( resid 41 and name HD1 )) (( resid 66 and name HG2 )) 3.003 1.303 1.703 peak 14612 weight 1.00000E+00 volume 7.94948E+05 ppm1 2.274 ppm2 1.330 !1
ASSI {417} (( resid 41 and name HG1 )) (( resid 66 and name HG1 )) 3.026 1.326 4.876 peak 14613 weight 1.00000E+00 volume 7.44756E+05 ppm1 1.894 ppm2 0.791 !3
ASSI {418} (( resid 41 and name HB2 )) (( resid 67 and name HB2 )) 3.351 1.651 2.771 peak 16870 weight 1.00000E+00 volume 3.11251E+05 ppm1 3.218 ppm2 1.677 !1
OR {418} (( resid 41 and name HE2 )) (( resid 67 and name HB2 ))
ASSI {419} (( resid 41 and name HB1 )) (( resid 9 and name HB )) 3.21 1.51 2.859 peak 17140 weight 1.00000E+00 volume 4.91230E+05 ppm1 1.745 ppm2 3.505 !2
ASSI {420} (( resid 41 and name HB1 )) (( resid 65 and name HA1 )) 3.75 2.05 3.23 peak 17141 weight 1.00000E+00 volume 1.26213E+05 ppm1 1.738 ppm2 4.263 !1
ASSI {421} (( resid 41 and name HB2 )) (( resid 7 and name HG2 )) 2.708 1.008 4.538 peak 17258 weight 1.00000E+00 volume 1.93918E+06 ppm1 1.192 ppm2 1.678 !3
OR {421} (( resid 41 and name HE2 )) (( resid 7 and name HG2 ))
ASSI {422} (( resid 41 and name HE1 )) (( resid 65 and name HA1 )) 3.199 1.499 5.108 peak 19474 weight 1.00000E+00 volume 4.69839E+05 ppm1 4.250 ppm2 1.951 !2
ASSI {423} (( resid 41 and name HB2 )) (( resid 9 and name HB )) 2.947 1.247 2.287 peak 20805 weight 1.00000E+00 volume 9.62978E+05 ppm1 3.523 ppm2 1.682 !2
OR {423} (( resid 41 and name HE2 )) (( resid 9 and name HB ))
ASSI {424} (( resid 41 and name HD2 )) (( resid 66 and name HG2 )) 3.144 1.444 2.104 peak 21858 weight 1.00000E+00 volume 5.21487E+05 ppm1 1.454 ppm2 2.269 !1
ASSI {425} (( resid 41 and name HD1 )) (( resid 9 and name HB )) 3.382 1.582 1.582 peak 24272 weight 1.00000E+00 volume 3.09494E+05 ppm1 3.528 ppm2 1.342
ASSI {426} (( resid 64 and name HG2 )) ( resid 42 and name HG2#) 3.186 1.486 1.815 peak 11314 weight 1.00000E+00 volume 1.42048E+06 ppm1 2.476 ppm2 1.083 !1
ASSI {427} (( resid 64 and name HG1 )) ( resid 42 and name HG2#) 2.995 1.295 4.005 peak 11315 weight 1.00000E+00 volume 2.44202E+06 ppm1 2.308 ppm2 1.071 !2
ASSI {428} ( resid 62 and name HD1#) ( resid 42 and name HG2#) 4.165 2.365 2.365 peak 11429 weight 1.00000E+00 volume 5.05829E+05 ppm1 1.089 ppm2 0.282
ASSI {429} ( resid 8 and name HD1#) ( resid 42 and name HG2#) 4.054 2.354 3.064 peak 11432 weight 1.00000E+00 volume 6.48005E+05 ppm1 1.081 ppm2 -0.067 !1
ASSI {430} ( resid 8 and name HG2#) ( resid 42 and name HG2#) 4.42 2.619 2.619 peak 11436 weight 1.00000E+00 volume 3.49556E+05 ppm1 1.082 ppm2 -0.570
ASSI {431} (( resid 8 and name HB )) ( resid 42 and name HG2#) 3.816 2.116 2.766 peak 11437 weight 1.00000E+00 volume 3.59158E+05 ppm1 1.087 ppm2 -0.356 !1
ASSI {432} (( resid 8 and name HG12)) ( resid 42 and name HG2#) 4.062 2.362 3.142 peak 11438 weight 1.00000E+00 volume 2.10857E+05 ppm1 1.084 ppm2 -0.771 !1
ASSI {433} (( resid 7 and name HB1 )) ( resid 42 and name HG2#) 3.766 2.066 2.526 peak 11441 weight 1.00000E+00 volume 3.63776E+05 ppm1 1.088 ppm2 1.634 !1
ASSI {434} ( resid 42 and name HG2#) (( resid 47 and name HD1 )) 2.937 1.237 1.887 peak 11474 weight 1.00000E+00 volume 3.02918E+06 ppm1 1.082 ppm2 6.960 !1
OR {434} ( resid 42 and name HG2#) (( resid 47 and name HZ2 ))
ASSI {435} ( resid 42 and name HG2#) (( resid 47 and name HE1 )) 3.806 2.006 2.006 peak 11480 weight 1.00000E+00 volume 3.52402E+05 ppm1 1.089 ppm2 9.473
ASSI {436} (( resid 64 and name HB2 )) ( resid 42 and name HG2#) 3.422 1.722 2.122 peak 13450 weight 1.00000E+00 volume 8.33926E+05 ppm1 2.113 ppm2 1.079 !1
ASSI {437} (( resid 64 and name HB1 )) ( resid 42 and name HG2#) 3.417 1.717 2.607 peak 13451 weight 1.00000E+00 volume 8.51489E+05 ppm1 2.014 ppm2 1.087 !1
ASSI {438} (( resid 43 and name HB1 )) ( resid 42 and name HG1#) 3.613 1.913 3.213 peak 17534 weight 1.00000E+00 volume 5.07350E+05 ppm1 2.053 ppm2 0.756 !1
ASSI {439} (( resid 44 and name HA1 )) ( resid 42 and name HG2#) 3.942 2.143 2.143 peak 18792 weight 1.00000E+00 volume 2.62543E+05 ppm1 4.237 ppm2 1.086
ASSI {440} ( resid 62 and name HD1#) (( resid 42 and name HB )) 4.191 2.39 2.39 peak 20666 weight 1.00000E+00 volume 1.64848E+05 ppm1 2.469 ppm2 0.274
ASSI {441} (( resid 9 and name HB )) ( resid 42 and name HG1#) 3.933 2.233 2.663 peak 20809 weight 1.00000E+00 volume 2.88635E+05 ppm1 3.525 ppm2 0.737 !1
ASSI {442} (( resid 65 and name HA1 )) ( resid 42 and name HG1#) 4.364 2.564 2.564 peak 23798 weight 1.00000E+00 volume 1.16230E+05 ppm1 4.259 ppm2 0.719
ASSI {443} ( resid 67 and name HE# ) (( resid 42 and name HB )) 3.422 1.722 2.412 peak 24229 weight 1.00000E+00 volume 5.25540E+05 ppm1 2.483 ppm2 6.826 !1
ASSI {444} (( resid 7 and name HG1 )) (( resid 43 and name HB2 )) 2.759 1.059 1.469 peak 10911 weight 1.00000E+00 volume 1.65681E+06 ppm1 1.170 ppm2 1.917 !1
ASSI {445} (( resid 7 and name HG2 )) (( resid 43 and name HB2 )) 2.943 1.143 1.143 peak 17261 weight 1.00000E+00 volume 9.30139E+05 ppm1 1.211 ppm2 1.916
ASSI {446} (( resid 43 and name HG2 )) (( resid 43 and name HB1 )) 2.426 0.6265 0.6265 peak 17524 weight 1.00000E+00 volume 5.49076E+06 ppm1 2.050 ppm2 2.210
ASSI {447} (( resid 43 and name HG2 )) (( resid 43 and name HB2 )) 2.552 0.752 0.752 peak 17525 weight 1.00000E+00 volume 3.29189E+06 ppm1 1.900 ppm2 2.202
ASSI {448} (( resid 43 and name HB1 )) (( resid 43 and name HB2 )) 2.325 0.525 0.525 peak 17526 weight 1.00000E+00 volume 8.04656E+06 ppm1 1.903 ppm2 2.064
ASSI {449} (( resid 7 and name HG2 )) (( resid 43 and name HB1 )) 2.934 1.134 1.134 peak 17531 weight 1.00000E+00 volume 1.03395E+06 ppm1 2.050 ppm2 1.217
ASSI {450} (( resid 7 and name HE1 )) (( resid 43 and name HB1 )) 3.18 1.48 2.25 peak 17536 weight 1.00000E+00 volume 4.72469E+05 ppm1 2.059 ppm2 2.720 !1
ASSI {451} (( resid 44 and name HA2 )) (( resid 43 and name HB1 )) 3.479 1.679 1.679 peak 18770 weight 1.00000E+00 volume 2.34019E+05 ppm1 4.092 ppm2 2.052
ASSI {452} (( resid 44 and name HA1 )) (( resid 43 and name HB1 )) 3.361 1.661 2.011 peak 18789 weight 1.00000E+00 volume 3.11650E+05 ppm1 4.234 ppm2 2.052 !1
ASSI {453} (( resid 44 and name HA1 )) (( resid 43 and name HB2 )) 3.717 1.917 1.917 peak 18791 weight 1.00000E+00 volume 1.33562E+05 ppm1 4.231 ppm2 1.900
ASSI {454} (( resid 7 and name HE1 )) (( resid 43 and name HG1 )) 2.955 1.255 2.045 peak 19566 weight 1.00000E+00 volume 8.78962E+05 ppm1 2.741 ppm2 2.159 !1
ASSI {455} (( resid 46 and name HB )) (( resid 44 and name HA2 )) 3.535 1.835 5.975 peak 13372 weight 1.00000E+00 volume 2.09032E+05 ppm1 3.646 ppm2 4.086 !2
ASSI {456} (( resid 44 and name HA2 )) (( resid 45 and name HA1 )) 3.216 1.516 1.977 peak 18765 weight 1.00000E+00 volume 4.09531E+05 ppm1 4.086 ppm2 3.845 !1
ASSI {457} (( resid 7 and name HB2 )) (( resid 44 and name HA2 )) 3.791 1.991 1.991 peak 18771 weight 1.00000E+00 volume 1.18890E+05 ppm1 4.072 ppm2 1.740
ASSI {458} (( resid 44 and name HA2 )) (( resid 47 and name HD1 )) 3.872 2.172 2.842 peak 18777 weight 1.00000E+00 volume 1.06382E+05 ppm1 4.078 ppm2 6.958 !1
OR {458} (( resid 44 and name HA2 )) (( resid 47 and name HZ2 ))
ASSI {459} (( resid 65 and name HA2 )) (( resid 44 and name HA1 )) 2.945 1.245 6.635 peak 18786 weight 1.00000E+00 volume 8.80286E+05 ppm1 4.233 ppm2 3.882 !2
ASSI {460} (( resid 64 and name HG1 )) (( resid 44 and name HA1 )) 3.588 1.888 2.688 peak 18788 weight 1.00000E+00 volume 1.82735E+05 ppm1 4.234 ppm2 2.296 !1
ASSI {461} (( resid 7 and name HG1 )) (( resid 45 and name HA2 )) 3.414 1.714 6.484 peak 10944 weight 1.00000E+00 volume 2.67497E+05 ppm1 1.186 ppm2 4.034 !2
ASSI {462} (( resid 64 and name HG1 )) (( resid 45 and name HA1 )) 2.966 1.266 2.576 peak 11357 weight 1.00000E+00 volume 8.46196E+05 ppm1 2.307 ppm2 3.858 !1
ASSI {463} (( resid 64 and name HB2 )) (( resid 45 and name HA1 )) 3.304 1.604 2.394 peak 13457 weight 1.00000E+00 volume 3.41191E+05 ppm1 2.115 ppm2 3.850 !1
ASSI {464} (( resid 64 and name HB1 )) (( resid 45 and name HA1 )) 2.968 1.268 2.688 peak 13458 weight 1.00000E+00 volume 8.37218E+05 ppm1 2.020 ppm2 3.846 !1
ASSI {465} (( resid 88 and name HG )) (( resid 45 and name HA1 )) 3.207 1.507 3.546 peak 15593 weight 1.00000E+00 volume 4.40795E+05 ppm1 1.586 ppm2 3.856 !3
ASSI {466} ( resid 85 and name HB# ) (( resid 45 and name HA1 )) 4.639 2.839 2.839 peak 16734 weight 1.00000E+00 volume 7.13088E+04 ppm1 0.139 ppm2 3.854
ASSI {467} (( resid 7 and name HG2 )) (( resid 45 and name HA2 )) 3.562 1.862 5.502 peak 17271 weight 1.00000E+00 volume 1.88808E+05 ppm1 1.213 ppm2 4.035 !2
ASSI {468} (( resid 46 and name HB )) (( resid 45 and name HA1 )) 2.904 1.204 1.963 peak 19798 weight 1.00000E+00 volume 1.04144E+06 ppm1 3.845 ppm2 3.639 !1
ASSI {469} (( resid 7 and name HB1 )) (( resid 45 and name HA1 )) 3.625 1.925 3.695 peak 20506 weight 1.00000E+00 volume 1.70927E+05 ppm1 1.650 ppm2 3.854 !2
ASSI {470} ( resid 88 and name HD1#) (( resid 45 and name HA1 )) 3.628 1.928 2.718 peak 22310 weight 1.00000E+00 volume 5.47974E+05 ppm1 0.724 ppm2 3.844 !1
ASSI {471} (( resid 46 and name HB )) (( resid 86 and name HB )) 2.817 1.017 1.017 peak 13373 weight 1.00000E+00 volume 1.45469E+06 ppm1 3.643 ppm2 1.554
ASSI {472} (( resid 46 and name HB )) ( resid 88 and name HD1#) 3.085 1.385 2.304 peak 13376 weight 1.00000E+00 volume 1.98527E+06 ppm1 3.644 ppm2 0.720 !1
ASSI {473} (( resid 46 and name HB )) ( resid 85 and name HB# ) 4.09 2.29 2.29 peak 13378 weight 1.00000E+00 volume 1.96967E+05 ppm1 3.647 ppm2 0.136
ASSI {474} (( resid 46 and name HB )) (( resid 88 and name HG )) 2.853 1.153 3.023 peak 15592 weight 1.00000E+00 volume 1.23652E+06 ppm1 1.580 ppm2 3.640 !2
ASSI {475} (( resid 62 and name HG )) ( resid 46 and name HG2#) 3.591 1.891 3.212 peak 17764 weight 1.00000E+00 volume 5.91529E+05 ppm1 1.101 ppm2 0.908 !2
ASSI {476} (( resid 46 and name HB )) ( resid 88 and name HD2#) 3.199 1.398 1.398 peak 20528 weight 1.00000E+00 volume 1.57437E+06 ppm1 0.789 ppm2 3.634
ASSI {477} (( resid 83 and name HB1 )) (( resid 47 and name HB2 )) 3.601 1.901 2.941 peak 10773 weight 1.00000E+00 volume 1.70654E+05 ppm1 3.619 ppm2 2.650 !1
ASSI {478} (( resid 83 and name HB2 )) (( resid 47 and name HB2 )) 3.558 1.758 1.758 peak 10774 weight 1.00000E+00 volume 1.88554E+05 ppm1 3.728 ppm2 2.645
ASSI {479} (( resid 62 and name HB1 )) (( resid 47 and name HB2 )) 3.825 2.025 2.025 peak 11037 weight 1.00000E+00 volume 1.08425E+05 ppm1 1.402 ppm2 2.671
ASSI {480} (( resid 62 and name HB2 )) (( resid 47 and name HB2 )) 3.894 2.094 2.094 peak 11038 weight 1.00000E+00 volume 9.59383E+04 ppm1 1.356 ppm2 2.667
ASSI {481} (( resid 49 and name HB )) (( resid 47 and name HB2 )) 3.014 1.314 4.164 peak 11762 weight 1.00000E+00 volume 7.73905E+05 ppm1 2.309 ppm2 2.675 !3
ASSI {482} (( resid 47 and name HB1 )) (( resid 47 and name HB2 )) 2.712 0.9125 0.9125 peak 12002 weight 1.00000E+00 volume 1.97049E+06 ppm1 2.928 ppm2 2.663
ASSI {483} ( resid 84 and name HG# ) (( resid 47 and name HB1 )) 3.643 1.943 3.483 peak 12005 weight 1.00000E+00 volume 1.55212E+05 ppm1 2.937 ppm2 1.327 !2
ASSI {484} ( resid 85 and name HB# ) (( resid 47 and name HB1 )) 4.368 2.568 2.568 peak 12014 weight 1.00000E+00 volume 1.16603E+05 ppm1 2.936 ppm2 0.144
ASSI {485} ( resid 85 and name HB# ) (( resid 47 and name HB2 )) 4.521 2.721 2.721 peak 12017 weight 1.00000E+00 volume 9.07857E+04 ppm1 2.665 ppm2 0.144
ASSI {486} ( resid 8 and name HD1#) (( resid 47 and name HB1 )) 3.619 1.818 1.818 peak 12018 weight 1.00000E+00 volume 5.18637E+05 ppm1 2.935 ppm2 -0.067
ASSI {487} ( resid 8 and name HD1#) (( resid 47 and name HB2 )) 3.624 1.824 1.824 peak 12019 weight 1.00000E+00 volume 5.23401E+05 ppm1 2.672 ppm2 -0.069
ASSI {488} ( resid 62 and name HD2#) (( resid 47 and name HB1 )) 4.502 2.702 2.702 peak 12020 weight 1.00000E+00 volume 8.60791E+04 ppm1 2.926 ppm2 -0.251
ASSI {489} ( resid 8 and name HG2#) (( resid 47 and name HB1 )) 4.518 2.718 2.718 peak 12021 weight 1.00000E+00 volume 8.99334E+04 ppm1 2.937 ppm2 -0.568
ASSI {490} ( resid 8 and name HG2#) (( resid 47 and name HB2 )) 4.136 2.337 2.337 peak 12022 weight 1.00000E+00 volume 1.84699E+05 ppm1 2.660 ppm2 -0.572
ASSI {491} (( resid 8 and name HG12)) (( resid 47 and name HB1 )) 3.894 2.194 2.835 peak 12023 weight 1.00000E+00 volume 9.97101E+04 ppm1 2.928 ppm2 -0.771 !1
ASSI {492} (( resid 83 and name HB1 )) (( resid 47 and name HB1 )) 3.837 2.037 2.037 peak 12025 weight 1.00000E+00 volume 1.02779E+05 ppm1 2.929 ppm2 3.605
ASSI {493} (( resid 83 and name HB2 )) (( resid 47 and name HB1 )) 3.896 2.196 2.756 peak 12026 weight 1.00000E+00 volume 8.96907E+04 ppm1 2.930 ppm2 3.723 !1
ASSI {494} (( resid 47 and name HB1 )) (( resid 47 and name HE3 )) 3.152 1.352 1.352 peak 12037 weight 1.00000E+00 volume 5.34381E+05 ppm1 2.927 ppm2 7.186
ASSI {495} (( resid 47 and name HB2 )) (( resid 47 and name HE3 )) 3.307 1.507 1.507 peak 12038 weight 1.00000E+00 volume 3.58027E+05 ppm1 2.660 ppm2 7.188
ASSI {496} (( resid 64 and name HB1 )) (( resid 47 and name HB2 )) 3.389 1.689 5.929 peak 13456 weight 1.00000E+00 volume 3.08005E+05 ppm1 2.019 ppm2 2.669 !2
ASSI {497} ( resid 49 and name HG1#) (( resid 47 and name HB2 )) 3.471 1.671 1.671 peak 16625 weight 1.00000E+00 volume 7.38971E+05 ppm1 1.069 ppm2 2.665
ASSI {498} ( resid 49 and name HG2#) (( resid 47 and name HB2 )) 3.921 2.121 2.121 peak 16626 weight 1.00000E+00 volume 2.63869E+05 ppm1 0.833 ppm2 2.667
ASSI {499} ( resid 49 and name HG1#) (( resid 47 and name HE3 )) 3.535 1.735 1.735 peak 16662 weight 1.00000E+00 volume 6.22369E+05 ppm1 1.075 ppm2 7.183
ASSI {500} ( resid 49 and name HG2#) (( resid 47 and name HE3 )) 3.508 1.808 2.728 peak 16664 weight 1.00000E+00 volume 6.43920E+05 ppm1 0.826 ppm2 7.185 !1
ASSI {501} (( resid 86 and name HB )) (( resid 47 and name HD1 )) 3.848 2.148 2.988 peak 18403 weight 1.00000E+00 volume 9.90756E+04 ppm1 1.559 ppm2 6.983 !1
ASSI {502} (( resid 61 and name HB )) (( resid 47 and name HB1 )) 3.42 1.72 4.519 peak 19506 weight 1.00000E+00 volume 2.28961E+05 ppm1 2.053 ppm2 2.910 !1
ASSI {503} ( resid 62 and name HD1#) (( resid 47 and name HE3 )) 3.586 1.886 3.736 peak 19683 weight 1.00000E+00 volume 5.81656E+05 ppm1 0.279 ppm2 7.196 !2
ASSI {504} ( resid 62 and name HD1#) (( resid 47 and name HB2 )) 3.859 2.059 2.059 peak 23858 weight 1.00000E+00 volume 3.10390E+05 ppm1 0.284 ppm2 2.680
ASSI {505} ( resid 48 and name HB# ) ( resid 84 and name HD# ) 3.991 2.191 2.191 peak 16568 weight 1.00000E+00 volume 2.27180E+05 ppm1 2.378 ppm2 1.112
ASSI {506} ( resid 48 and name HB# ) (( resid 63 and name HD1 )) 3.716 2.016 4.277 peak 18230 weight 1.00000E+00 volume 4.22552E+05 ppm1 3.664 ppm2 1.129 !2
ASSI {507} ( resid 48 and name HB# ) ( resid 84 and name HB# ) 3.537 1.737 1.737 peak 19378 weight 1.00000E+00 volume 6.30921E+05 ppm1 1.117 ppm2 1.680
ASSI {508} (( resid 61 and name HB )) ( resid 48 and name HB# ) 3.778 1.978 1.978 peak 19381 weight 1.00000E+00 volume 3.75826E+05 ppm1 1.116 ppm2 2.062
ASSI {509} ( resid 48 and name HB# ) (( resid 84 and name HE )) 3.47 1.77 2.22 peak 19394 weight 1.00000E+00 volume 7.65275E+05 ppm1 1.114 ppm2 6.561 !1
ASSI {510} ( resid 48 and name HB# ) ( resid 85 and name HB# ) 4.457 2.757 3.587 peak 23761 weight 1.00000E+00 volume 3.10523E+05 ppm1 1.112 ppm2 0.160 !1
ASSI {511} (( resid 83 and name HB2 )) (( resid 49 and name HB )) 3.574 1.774 1.774 peak 10775 weight 1.00000E+00 volume 1.64505E+05 ppm1 3.727 ppm2 2.290
ASSI {512} ( resid 62 and name HD1#) (( resid 49 and name HB )) 3.71 2.01 2.65 peak 11768 weight 1.00000E+00 volume 4.19907E+05 ppm1 2.308 ppm2 0.285 !1
ASSI {513} (( resid 49 and name HB )) ( resid 8 and name HD1#) 4.117 2.417 3.187 peak 11769 weight 1.00000E+00 volume 1.85628E+05 ppm1 2.308 ppm2 -0.061 !1
ASSI {514} (( resid 60 and name HB2 )) ( resid 49 and name HG2#) 3.432 1.632 1.632 peak 16292 weight 1.00000E+00 volume 7.81781E+05 ppm1 3.218 ppm2 0.832
ASSI {515} (( resid 60 and name HB1 )) ( resid 49 and name HG2#) 3.35 1.55 1.55 peak 16293 weight 1.00000E+00 volume 9.67596E+05 ppm1 2.345 ppm2 0.829
ASSI {516} ( resid 49 and name HG2#) ( resid 49 and name HG1#) 3.016 1.216 1.216 peak 16593 weight 1.00000E+00 volume 7.03753E+06 ppm1 1.074 ppm2 0.841
ASSI {517} ( resid 62 and name HD1#) ( resid 49 and name HG2#) 3.287 1.487 1.487 peak 16597 weight 1.00000E+00 volume 3.58024E+06 ppm1 0.831 ppm2 0.276
ASSI {518} ( resid 62 and name HD1#) ( resid 49 and name HG1#) 3.433 1.633 1.633 peak 16598 weight 1.00000E+00 volume 2.47265E+06 ppm1 1.072 ppm2 0.275
ASSI {519} ( resid 49 and name HG2#) ( resid 8 and name HD1#) 3.996 2.196 2.196 peak 16601 weight 1.00000E+00 volume 7.55435E+05 ppm1 0.830 ppm2 -0.069
ASSI {520} ( resid 62 and name HD2#) ( resid 49 and name HG2#) 3.768 1.967 1.967 peak 16602 weight 1.00000E+00 volume 1.19174E+06 ppm1 0.831 ppm2 -0.236
ASSI {521} ( resid 49 and name HG1#) ( resid 8 and name HD1#) 3.321 1.521 1.521 peak 16603 weight 1.00000E+00 volume 3.29091E+06 ppm1 1.071 ppm2 -0.068
ASSI {522} ( resid 62 and name HD2#) ( resid 49 and name HG1#) 3.735 1.935 1.935 peak 16604 weight 1.00000E+00 volume 1.26854E+06 ppm1 1.074 ppm2 -0.240
ASSI {523} (( resid 8 and name HG12)) ( resid 49 and name HG1#) 3.75 1.95 1.95 peak 16609 weight 1.00000E+00 volume 3.94657E+05 ppm1 1.068 ppm2 -0.766
ASSI {524} (( resid 8 and name HG12)) ( resid 49 and name HG2#) 4.294 2.494 2.494 peak 16610 weight 1.00000E+00 volume 1.41412E+05 ppm1 0.824 ppm2 -0.784
ASSI {525} (( resid 61 and name HG12)) ( resid 49 and name HG2#) 3.477 1.777 3.227 peak 16614 weight 1.00000E+00 volume 6.65039E+05 ppm1 0.839 ppm2 1.527 !2
ASSI {526} ( resid 49 and name HG2#) (( resid 63 and name HB2 )) 3.716 2.016 5.206 peak 16620 weight 1.00000E+00 volume 4.24751E+05 ppm1 0.833 ppm2 2.124 !2
ASSI {527} (( resid 83 and name HB2 )) ( resid 49 and name HG1#) 3.126 1.326 1.326 peak 16634 weight 1.00000E+00 volume 1.76485E+06 ppm1 1.072 ppm2 3.709
ASSI {528} (( resid 83 and name HB2 )) ( resid 49 and name HG2#) 3.681 1.881 1.881 peak 16635 weight 1.00000E+00 volume 4.39386E+05 ppm1 0.834 ppm2 3.699
ASSI {529} (( resid 83 and name HB1 )) ( resid 49 and name HG1#) 3.252 1.452 1.452 peak 16636 weight 1.00000E+00 volume 1.26983E+06 ppm1 1.076 ppm2 3.610
ASSI {530} (( resid 83 and name HB1 )) ( resid 49 and name HG2#) 3.654 1.854 1.854 peak 16637 weight 1.00000E+00 volume 4.63789E+05 ppm1 0.837 ppm2 3.616
ASSI {531} ( resid 49 and name HG2#) (( resid 73 and name HD1 )) 3.998 2.298 3.338 peak 16652 weight 1.00000E+00 volume 2.41197E+05 ppm1 0.832 ppm2 6.075 !2
ASSI {532} (( resid 73 and name HH2 )) ( resid 49 and name HG1#) 3.581 1.781 1.781 peak 16656 weight 1.00000E+00 volume 5.70067E+05 ppm1 1.076 ppm2 6.676
OR {532} (( resid 73 and name HZ3 )) ( resid 49 and name HG1#)
ASSI {533} (( resid 8 and name HG11)) ( resid 49 and name HG2#) 3.831 2.131 2.471 peak 18929 weight 1.00000E+00 volume 3.11945E+05 ppm1 0.521 ppm2 0.832 !1
ASSI {534} (( resid 49 and name HB )) ( resid 80 and name HD2#) 2.976 1.175 1.175 peak 21328 weight 1.00000E+00 volume 2.65650E+06 ppm1 2.312 ppm2 0.873
ASSI {535} ( resid 49 and name HG2#) (( resid 49 and name HB )) 2.953 1.153 1.153 peak 21329 weight 1.00000E+00 volume 2.83249E+06 ppm1 2.312 ppm2 0.823
ASSI {536} ( resid 61 and name HD1#) (( resid 49 and name HB )) 3.708 2.008 3.478 peak 21330 weight 1.00000E+00 volume 4.20948E+05 ppm1 2.309 ppm2 0.669 !2
ASSI {537} ( resid 62 and name HD2#) (( resid 49 and name HB )) 4.23 2.43 2.43 peak 21331 weight 1.00000E+00 volume 1.61353E+05 ppm1 2.311 ppm2 -0.228
ASSI {538} (( resid 73 and name HZ3 )) (( resid 49 and name HB )) 3.288 1.588 2.699 peak 21342 weight 1.00000E+00 volume 3.65318E+05 ppm1 2.311 ppm2 6.669 !1
OR {538} (( resid 73 and name HH2 )) (( resid 49 and name HB ))
ASSI {539} (( resid 62 and name HB1 )) ( resid 49 and name HG1#) 3.429 1.63 1.63 peak 22863 weight 1.00000E+00 volume 7.80477E+05 ppm1 1.076 ppm2 1.411
ASSI {540} (( resid 52 and name HB1 )) (( resid 50 and name HB1 )) 3.574 1.874 2.544 peak 19543 weight 1.00000E+00 volume 1.76379E+05 ppm1 3.321 ppm2 1.226 !1
ASSI {541} ( resid 80 and name HD2#) (( resid 51 and name HG2 )) 3.554 1.755 1.755 peak 10915 weight 1.00000E+00 volume 5.77758E+05 ppm1 0.873 ppm2 1.996
ASSI {542} (( resid 51 and name HB1 )) (( resid 57 and name HA2 )) 3.017 1.217 1.217 peak 12236 weight 1.00000E+00 volume 7.59681E+05 ppm1 4.301 ppm2 2.479
ASSI {543} (( resid 51 and name HB1 )) (( resid 79 and name HB1 )) 3.048 1.348 2.108 peak 12900 weight 1.00000E+00 volume 6.69733E+05 ppm1 1.815 ppm2 2.504 !1
ASSI {544} (( resid 79 and name HB2 )) (( resid 51 and name HG1 )) 3.15 1.35 1.35 peak 12901 weight 1.00000E+00 volume 4.99695E+05 ppm1 1.902 ppm2 2.704
ASSI {545} (( resid 79 and name HB1 )) (( resid 51 and name HG1 )) 3.045 1.245 1.245 peak 12902 weight 1.00000E+00 volume 6.97630E+05 ppm1 1.816 ppm2 2.719
ASSI {546} (( resid 51 and name HB2 )) (( resid 57 and name HA2 )) 3.274 1.574 2.724 peak 13690 weight 1.00000E+00 volume 3.98053E+05 ppm1 2.615 ppm2 4.297 !2
ASSI {547} (( resid 51 and name HB2 )) ( resid 58 and name HB# ) 3.17 1.37 1.37 peak 13700 weight 1.00000E+00 volume 3.72546E+05 ppm1 2.616 ppm2 2.910
ASSI {548} (( resid 51 and name HB2 )) (( resid 51 and name HG2 )) 2.997 1.297 2.467 peak 13703 weight 1.00000E+00 volume 7.83711E+05 ppm1 2.611 ppm2 1.989 !1
ASSI {549} (( resid 51 and name HB1 )) (( resid 52 and name HB1 )) 3.862 2.062 2.062 peak 13952 weight 1.00000E+00 volume 9.60125E+04 ppm1 1.229 ppm2 2.477
ASSI {550} ( resid 79 and name HG# ) (( resid 51 and name HG1 )) 2.816 1.016 1.016 peak 15232 weight 1.00000E+00 volume 1.44573E+06 ppm1 1.615 ppm2 2.720
ASSI {551} (( resid 52 and name HG2 )) (( resid 51 and name HB1 )) 3.261 1.462 1.462 peak 15254 weight 1.00000E+00 volume 3.89369E+05 ppm1 1.420 ppm2 2.480
ASSI {552} (( resid 77 and name HB1 )) (( resid 51 and name HG2 )) 3.867 2.067 2.067 peak 15314 weight 1.00000E+00 volume 9.13777E+04 ppm1 3.270 ppm2 2.005
ASSI {553} (( resid 51 and name HG2 )) ( resid 56 and name HB# ) 4.001 2.301 3.901 peak 16042 weight 1.00000E+00 volume 2.48227E+05 ppm1 1.254 ppm2 1.999 !3
ASSI {554} (( resid 51 and name HB1 )) ( resid 56 and name HB# ) 4.205 2.405 2.405 peak 16045 weight 1.00000E+00 volume 1.69882E+05 ppm1 1.251 ppm2 2.477
ASSI {555} (( resid 51 and name HG2 )) (( resid 76 and name HB2 )) 2.941 1.241 3.971 peak 16221 weight 1.00000E+00 volume 9.09384E+05 ppm1 1.984 ppm2 1.444 !4
ASSI {556} (( resid 51 and name HG1 )) (( resid 76 and name HB2 )) 3.155 1.455 1.876 peak 16222 weight 1.00000E+00 volume 4.97381E+05 ppm1 2.708 ppm2 1.446 !1
ASSI {557} ( resid 80 and name HD1#) (( resid 51 and name HG1 )) 3.843 2.143 2.732 peak 16223 weight 1.00000E+00 volume 3.10694E+05 ppm1 2.701 ppm2 1.187 !1
ASSI {558} (( resid 51 and name HB1 )) (( resid 51 and name HG1 )) 2.946 1.146 1.146 peak 16225 weight 1.00000E+00 volume 8.70123E+05 ppm1 2.699 ppm2 2.495
ASSI {559} (( resid 51 and name HB1 )) (( resid 51 and name HG2 )) 3.054 1.255 1.255 peak 16226 weight 1.00000E+00 volume 6.64239E+05 ppm1 1.985 ppm2 2.492
ASSI {560} (( resid 51 and name HG1 )) (( resid 51 and name HG2 )) 2.646 0.846 0.846 peak 16227 weight 1.00000E+00 volume 2.46920E+06 ppm1 1.982 ppm2 2.698
ASSI {561} ( resid 58 and name HB# ) (( resid 51 and name HG2 )) 2.691 0.991 3.081 peak 16228 weight 1.00000E+00 volume 2.05208E+06 ppm1 1.989 ppm2 2.914 !3
ASSI {562} ( resid 58 and name HB# ) (( resid 51 and name HG1 )) 3.268 1.568 2.018 peak 16229 weight 1.00000E+00 volume 3.82058E+05 ppm1 2.705 ppm2 2.909 !1
ASSI {563} (( resid 57 and name HA2 )) (( resid 51 and name HG1 )) 3.447 1.747 3.487 peak 16233 weight 1.00000E+00 volume 2.22095E+05 ppm1 2.702 ppm2 4.300 !2
ASSI {564} (( resid 51 and name HB2 )) (( resid 52 and name HD2 )) 3.109 1.409 4.128 peak 18037 weight 1.00000E+00 volume 5.96775E+05 ppm1 3.095 ppm2 2.607 !3
ASSI {565} (( resid 51 and name HB1 )) (( resid 52 and name HD1 )) 3.242 1.542 2.632 peak 18039 weight 1.00000E+00 volume 4.07898E+05 ppm1 2.986 ppm2 2.482 !1
ASSI {566} (( resid 52 and name HD2 )) (( resid 51 and name HG2 )) 2.928 1.228 2.998 peak 18041 weight 1.00000E+00 volume 9.49392E+05 ppm1 3.094 ppm2 1.985 !3
ASSI {567} (( resid 53 and name HB2 )) (( resid 51 and name HB1 )) 3.21 1.51 6.639 peak 18535 weight 1.00000E+00 volume 4.31555E+05 ppm1 2.160 ppm2 2.492 !2
ASSI {568} (( resid 79 and name HD2 )) (( resid 51 and name HG1 )) 2.933 1.233 3.383 peak 19443 weight 1.00000E+00 volume 9.29535E+05 ppm1 3.180 ppm2 2.719 !2
ASSI {569} (( resid 51 and name HG2 )) (( resid 76 and name HB1 )) 3.947 2.247 2.677 peak 20166 weight 1.00000E+00 volume 9.61804E+04 ppm1 1.283 ppm2 1.990 !1
ASSI {570} (( resid 51 and name HB2 )) (( resid 57 and name HA1 )) 3.368 1.568 1.568 peak 21462 weight 1.00000E+00 volume 3.01677E+05 ppm1 3.685 ppm2 2.616
ASSI {571} (( resid 52 and name HB1 )) (( resid 52 and name HB2 )) 2.72 0.92 0.92 peak 11948 weight 1.00000E+00 volume 1.88475E+06 ppm1 1.816 ppm2 1.208
ASSI {572} (( resid 57 and name HA2 )) (( resid 52 and name HB1 )) 3.127 1.427 3.137 peak 12244 weight 1.00000E+00 volume 6.46083E+05 ppm1 4.298 ppm2 1.221 !2
ASSI {573} (( resid 79 and name HB1 )) (( resid 52 and name HB1 )) 2.785 1.085 4.575 peak 12896 weight 1.00000E+00 volume 1.47122E+06 ppm1 1.816 ppm2 1.217 !2
ASSI {574} (( resid 79 and name HB2 )) (( resid 52 and name HB1 )) 3.188 1.488 5.438 peak 12897 weight 1.00000E+00 volume 4.42152E+05 ppm1 1.897 ppm2 1.224 !3
ASSI {575} (( resid 54 and name HB2 )) (( resid 52 and name HB2 )) 3.026 1.326 5.066 peak 12938 weight 1.00000E+00 volume 7.20395E+05 ppm1 2.715 ppm2 1.827 !2
ASSI {576} (( resid 53 and name HB2 )) (( resid 52 and name HB1 )) 3.328 1.628 2.408 peak 13950 weight 1.00000E+00 volume 3.42438E+05 ppm1 1.225 ppm2 2.166 !1
ASSI {577} (( resid 53 and name HB2 )) (( resid 52 and name HB2 )) 2.628 0.928 4.248 peak 13951 weight 1.00000E+00 volume 2.38044E+06 ppm1 1.818 ppm2 2.165 !3
ASSI {578} ( resid 79 and name HG# ) (( resid 52 and name HE )) 3.077 1.377 4.337 peak 15242 weight 1.00000E+00 volume 6.54650E+05 ppm1 1.615 ppm2 7.050 !4
ASSI {579} (( resid 52 and name HG1 )) (( resid 52 and name HG2 )) 2.424 0.6235 0.6235 peak 15252 weight 1.00000E+00 volume 5.28370E+06 ppm1 1.420 ppm2 1.477
ASSI {580} (( resid 52 and name HG2 )) (( resid 53 and name HD1 )) 3.141 1.441 1.851 peak 15269 weight 1.00000E+00 volume 5.62442E+05 ppm1 1.422 ppm2 3.596 !1
ASSI {581} (( resid 52 and name HG2 )) (( resid 57 and name HA1 )) 3.171 1.372 1.372 peak 15270 weight 1.00000E+00 volume 5.05847E+05 ppm1 1.422 ppm2 3.659
ASSI {582} (( resid 52 and name HB2 )) ( resid 56 and name HB# ) 3.041 1.241 1.241 peak 16041 weight 1.00000E+00 volume 2.25922E+06 ppm1 1.257 ppm2 1.804
ASSI {583} (( resid 52 and name HD2 )) ( resid 56 and name HB# ) 3.317 1.617 2.228 peak 16049 weight 1.00000E+00 volume 1.06973E+06 ppm1 1.259 ppm2 3.101 !1
ASSI {584} ( resid 56 and name HB# ) (( resid 52 and name HE )) 4.24 2.44 2.44 peak 16059 weight 1.00000E+00 volume 1.60555E+05 ppm1 1.253 ppm2 7.038
ASSI {585} (( resid 53 and name HB2 )) (( resid 52 and name HD2 )) 3.232 1.532 5.652 peak 17183 weight 1.00000E+00 volume 4.37340E+05 ppm1 3.085 ppm2 2.148 !2
ASSI {586} (( resid 52 and name HD2 )) (( resid 57 and name HA2 )) 3.176 1.476 1.937 peak 18053 weight 1.00000E+00 volume 5.22863E+05 ppm1 3.092 ppm2 4.283 !1
ASSI {587} (( resid 52 and name HG2 )) (( resid 53 and name HB2 )) 3.167 1.467 4.547 peak 18527 weight 1.00000E+00 volume 4.95530E+05 ppm1 2.161 ppm2 1.413 !2
ASSI {588} (( resid 53 and name HB1 )) (( resid 52 and name HB1 )) 2.834 1.134 3.254 peak 18528 weight 1.00000E+00 volume 1.27899E+06 ppm1 1.585 ppm2 1.213 !2
ASSI {589} (( resid 52 and name HG1 )) (( resid 81 and name HB2 )) 3.596 1.896 4.066 peak 19150 weight 1.00000E+00 volume 1.59836E+05 ppm1 2.981 ppm2 1.494 !3
ASSI {590} (( resid 81 and name HB2 )) (( resid 52 and name HB1 )) 3.457 1.757 2.777 peak 19151 weight 1.00000E+00 volume 2.52799E+05 ppm1 2.977 ppm2 1.212 !2
ASSI {591} (( resid 81 and name HB1 )) (( resid 52 and name HB1 )) 3.435 1.735 2.135 peak 19152 weight 1.00000E+00 volume 2.67514E+05 ppm1 3.318 ppm2 1.212 !1
ASSI {592} (( resid 53 and name HD2 )) (( resid 52 and name HB1 )) 3.005 1.205 1.205 peak 19932 weight 1.00000E+00 volume 8.13549E+05 ppm1 3.355 ppm2 1.225
ASSI {593} (( resid 53 and name HD1 )) (( resid 52 and name HB1 )) 3.006 1.207 1.207 peak 19933 weight 1.00000E+00 volume 7.97147E+05 ppm1 3.596 ppm2 1.222
ASSI {594} (( resid 52 and name HG2 )) ( resid 58 and name HB# ) 3.833 2.133 3.454 peak 20313 weight 1.00000E+00 volume 9.11423E+04 ppm1 2.911 ppm2 1.409 !1
ASSI {595} (( resid 53 and name HD1 )) (( resid 52 and name HD1 )) 3.135 1.435 3.685 peak 23327 weight 1.00000E+00 volume 5.77647E+05 ppm1 2.978 ppm2 3.616 !2
ASSI {596} (( resid 53 and name HB1 )) (( resid 54 and name HB2 )) 2.981 1.281 4.221 peak 12935 weight 1.00000E+00 volume 8.21181E+05 ppm1 2.715 ppm2 1.607 !2
ASSI {597} (( resid 53 and name HD1 )) ( resid 56 and name HB# ) 3.402 1.702 3.573 peak 16051 weight 1.00000E+00 volume 8.96832E+05 ppm1 1.257 ppm2 3.612 !3
ASSI {598} (( resid 53 and name HB2 )) ( resid 55 and name HB# ) 3.165 1.465 4.615 peak 17366 weight 1.00000E+00 volume 4.83577E+05 ppm1 1.729 ppm2 2.169 !2
ASSI {599} (( resid 53 and name HB1 )) (( resid 53 and name HG1 )) 2.591 0.791 0.791 peak 18526 weight 1.00000E+00 volume 2.88040E+06 ppm1 1.597 ppm2 1.863
ASSI {600} (( resid 53 and name HB1 )) (( resid 53 and name HB2 )) 2.527 0.727 0.727 peak 18531 weight 1.00000E+00 volume 3.75213E+06 ppm1 1.596 ppm2 2.143
ASSI {601} (( resid 53 and name HB2 )) (( resid 53 and name HD2 )) 3.182 1.382 1.382 peak 18542 weight 1.00000E+00 volume 4.86058E+05 ppm1 2.154 ppm2 3.349
ASSI {602} (( resid 53 and name HB1 )) (( resid 53 and name HD1 )) 3.168 1.368 1.368 peak 18545 weight 1.00000E+00 volume 5.09277E+05 ppm1 1.596 ppm2 3.602
ASSI {603} (( resid 81 and name HB1 )) (( resid 53 and name HG1 )) 3.131 1.431 1.911 peak 19144 weight 1.00000E+00 volume 6.01890E+05 ppm1 3.323 ppm2 1.860 !1
ASSI {604} (( resid 81 and name HB2 )) (( resid 53 and name HG1 )) 3.304 1.504 1.504 peak 19145 weight 1.00000E+00 volume 3.50034E+05 ppm1 2.974 ppm2 1.867
ASSI {605} (( resid 53 and name HD1 )) (( resid 81 and name HB1 )) 2.862 1.062 1.062 peak 19155 weight 1.00000E+00 volume 1.30326E+06 ppm1 3.322 ppm2 3.589
ASSI {606} (( resid 53 and name HD1 )) (( resid 53 and name HD2 )) 2.733 0.9335 0.9335 peak 19921 weight 1.00000E+00 volume 1.84741E+06 ppm1 3.353 ppm2 3.593
ASSI {607} (( resid 53 and name HD1 )) ( resid 79 and name HG# ) 2.936 1.236 1.836 peak 19928 weight 1.00000E+00 volume 9.09624E+05 ppm1 3.599 ppm2 1.617 !1
ASSI {608} (( resid 53 and name HD2 )) ( resid 79 and name HG# ) 3.14 1.44 3.14 peak 19929 weight 1.00000E+00 volume 5.22335E+05 ppm1 3.350 ppm2 1.622 !2
ASSI {609} (( resid 54 and name HB1 )) ( resid 56 and name HB# ) 3.43 1.63 1.63 peak 16046 weight 1.00000E+00 volume 8.49790E+05 ppm1 1.256 ppm2 2.662
ASSI {610} (( resid 54 and name HB2 )) ( resid 55 and name HB# ) 3.464 1.664 1.664 peak 17369 weight 1.00000E+00 volume 2.39664E+05 ppm1 1.723 ppm2 2.730
ASSI {611} ( resid 84 and name HB# ) ( resid 55 and name HE# ) 3.653 1.853 1.853 peak 11866 weight 1.00000E+00 volume 3.12294E+05 ppm1 1.693 ppm2 7.388
ASSI {612} ( resid 86 and name HG2#) ( resid 55 and name HB# ) 4.293 2.593 4.203 peak 17364 weight 1.00000E+00 volume 1.25136E+05 ppm1 1.728 ppm2 0.630 !1
ASSI {613} ( resid 55 and name HB# ) ( resid 84 and name HD# ) 2.976 1.276 2.246 peak 17367 weight 1.00000E+00 volume 8.65924E+05 ppm1 1.723 ppm2 2.387 !2
ASSI {614} (( resid 57 and name HA2 )) ( resid 56 and name HB# ) 3.5 1.7 1.7 peak 16053 weight 1.00000E+00 volume 6.43815E+05 ppm1 1.253 ppm2 4.297
ASSI {615} (( resid 57 and name HA1 )) (( resid 57 and name HA2 )) 2.626 0.826 0.826 peak 12247 weight 1.00000E+00 volume 2.65813E+06 ppm1 3.679 ppm2 4.294
ASSI {616} (( resid 57 and name HA1 )) ( resid 58 and name HD# ) 3.761 2.061 2.531 peak 12252 weight 1.00000E+00 volume 2.52529E+05 ppm1 3.674 ppm2 7.206 !1
ASSI {617} ( resid 79 and name HG# ) (( resid 57 and name HA1 )) 2.817 1.117 4.018 peak 15237 weight 1.00000E+00 volume 1.34945E+06 ppm1 1.619 ppm2 3.656 !4
ASSI {618} (( resid 76 and name HG )) ( resid 58 and name HE# ) 3.647 1.947 3.938 peak 13644 weight 1.00000E+00 volume 3.14320E+05 ppm1 1.642 ppm2 6.847 !3
ASSI {619} ( resid 79 and name HG# ) ( resid 58 and name HB# ) 3.038 1.338 4.818 peak 14475 weight 1.00000E+00 volume 7.45798E+05 ppm1 1.610 ppm2 2.905 !4
ASSI {620} ( resid 76 and name HD2#) ( resid 58 and name HB# ) 3.693 1.893 1.893 peak 14931 weight 1.00000E+00 volume 4.49101E+05 ppm1 0.607 ppm2 2.903
ASSI {621} (( resid 76 and name HB2 )) ( resid 58 and name HE# ) 3.853 2.153 2.583 peak 20175 weight 1.00000E+00 volume 2.12907E+05 ppm1 1.455 ppm2 6.838 !1
ASSI {622} (( resid 60 and name HB2 )) (( resid 74 and name HG1 )) 3.641 1.941 3.971 peak 14856 weight 1.00000E+00 volume 1.62384E+05 ppm1 2.880 ppm2 3.205 !3
ASSI {623} (( resid 60 and name HB2 )) (( resid 73 and name HB1 )) 2.91 1.21 4.501 peak 16282 weight 1.00000E+00 volume 9.72458E+05 ppm1 3.226 ppm2 2.571 !2
ASSI {624} (( resid 60 and name HB1 )) (( resid 73 and name HB1 )) 3.174 1.474 3.674 peak 16283 weight 1.00000E+00 volume 5.05542E+05 ppm1 2.347 ppm2 2.579 !2
ASSI {625} ( resid 62 and name HD1#) (( resid 60 and name HB2 )) 3.496 1.796 2.836 peak 16297 weight 1.00000E+00 volume 6.87775E+05 ppm1 3.218 ppm2 0.281 !2
ASSI {626} ( resid 62 and name HD2#) (( resid 60 and name HB2 )) 4.005 2.305 2.745 peak 16299 weight 1.00000E+00 volume 2.30841E+05 ppm1 3.220 ppm2 -0.225 !1
ASSI {627} ( resid 62 and name HD2#) (( resid 60 and name HB1 )) 3.49 1.79 3.38 peak 19648 weight 1.00000E+00 volume 7.24321E+05 ppm1 -0.240 ppm2 2.347 !3
ASSI {628} ( resid 62 and name HD1#) (( resid 60 and name HB1 )) 3.46 1.76 3.109 peak 22753 weight 1.00000E+00 volume 7.61211E+05 ppm1 2.343 ppm2 0.283 !2
ASSI {629} (( resid 62 and name HB2 )) ( resid 61 and name HG2#) 3.692 1.893 1.893 peak 11020 weight 1.00000E+00 volume 4.11281E+05 ppm1 1.350 ppm2 0.682
ASSI {630} ( resid 61 and name HG2#) (( resid 63 and name HB1 )) 3.456 1.656 1.656 peak 11493 weight 1.00000E+00 volume 7.07480E+05 ppm1 2.452 ppm2 0.685
ASSI {631} (( resid 61 and name HG11)) (( resid 61 and name HB )) 2.986 1.186 1.186 peak 11750 weight 1.00000E+00 volume 8.26306E+05 ppm1 1.167 ppm2 2.046
ASSI {632} ( resid 61 and name HG2#) ( resid 63 and name HG# ) 3.275 1.475 1.475 peak 12299 weight 1.00000E+00 volume 1.16221E+06 ppm1 2.001 ppm2 0.689
ASSI {633} (( resid 61 and name HB )) ( resid 61 and name HD1#) 3.171 1.371 1.371 peak 14743 weight 1.00000E+00 volume 1.55225E+06 ppm1 0.664 ppm2 2.046
ASSI {634} ( resid 61 and name HD1#) ( resid 8 and name HD1#) 4.9 3.1 3.1 peak 14744 weight 1.00000E+00 volume 1.27069E+05 ppm1 0.657 ppm2 -0.066
ASSI {635} ( resid 61 and name HG2#) ( resid 85 and name HB# ) 4.748 2.948 2.948 peak 15977 weight 1.00000E+00 volume 1.83723E+05 ppm1 0.680 ppm2 0.133
ASSI {636} ( resid 62 and name HD2#) ( resid 61 and name HG2#) 4.681 2.881 2.881 peak 15978 weight 1.00000E+00 volume 2.14944E+05 ppm1 0.678 ppm2 -0.233
ASSI {637} ( resid 61 and name HG2#) ( resid 84 and name HB# ) 3.473 1.773 4.323 peak 15982 weight 1.00000E+00 volume 7.25952E+05 ppm1 0.681 ppm2 1.694 !3
ASSI {638} (( resid 61 and name HB )) ( resid 61 and name HG2#) 2.821 1.021 1.021 peak 15984 weight 1.00000E+00 volume 4.38168E+06 ppm1 0.676 ppm2 2.044
ASSI {639} ( resid 61 and name HG2#) (( resid 63 and name HD2 )) 3.487 1.687 1.687 peak 15988 weight 1.00000E+00 volume 7.19068E+05 ppm1 0.676 ppm2 4.146
ASSI {640} (( resid 61 and name HG12)) (( resid 61 and name HB )) 2.843 1.043 1.043 peak 19496 weight 1.00000E+00 volume 1.23125E+06 ppm1 2.055 ppm2 1.509
ASSI {641} (( resid 62 and name HB1 )) ( resid 61 and name HG2#) 3.563 1.763 1.763 peak 21166 weight 1.00000E+00 volume 5.76991E+05 ppm1 1.403 ppm2 0.681
ASSI {642} ( resid 62 and name HD2#) ( resid 80 and name HD2#) 4.312 2.512 2.512 peak 10927 weight 1.00000E+00 volume 4.06201E+05 ppm1 0.871 ppm2 -0.229
ASSI {643} (( resid 62 and name HB2 )) ( resid 62 and name HD1#) 3.599 1.799 1.799 peak 11025 weight 1.00000E+00 volume 5.37161E+05 ppm1 1.352 ppm2 0.286
ASSI {644} (( resid 62 and name HB1 )) ( resid 62 and name HD2#) 3.51 1.71 1.71 peak 11026 weight 1.00000E+00 volume 6.68922E+05 ppm1 1.404 ppm2 -0.232
ASSI {645} (( resid 62 and name HB2 )) ( resid 62 and name HD2#) 3.573 1.773 1.773 peak 11027 weight 1.00000E+00 volume 5.76621E+05 ppm1 1.352 ppm2 -0.228
ASSI {646} (( resid 62 and name HB1 )) (( resid 63 and name HD2 )) 4.035 2.235 2.235 peak 11041 weight 1.00000E+00 volume 8.22079E+04 ppm1 1.401 ppm2 4.155
ASSI {647} ( resid 62 and name HD1#) (( resid 64 and name HG2 )) 4.202 2.502 5.182 peak 11318 weight 1.00000E+00 volume 1.58989E+05 ppm1 2.474 ppm2 0.274 !2
ASSI {648} ( resid 62 and name HD1#) (( resid 64 and name HG1 )) 3.888 2.188 6.157 peak 11319 weight 1.00000E+00 volume 2.86535E+05 ppm1 2.316 ppm2 0.271 !2
ASSI {649} (( resid 62 and name HG )) (( resid 74 and name HG2 )) 3.182 1.482 4.452 peak 12125 weight 1.00000E+00 volume 4.84559E+05 ppm1 2.600 ppm2 1.099 !3
ASSI {650} (( resid 62 and name HG )) ( resid 63 and name HG# ) 3.271 1.571 2.961 peak 12297 weight 1.00000E+00 volume 3.58159E+05 ppm1 2.001 ppm2 1.116 !2
ASSI {651} ( resid 62 and name HD1#) ( resid 63 and name HG# ) 4.284 2.484 2.484 peak 12300 weight 1.00000E+00 volume 1.26218E+05 ppm1 2.001 ppm2 0.281
ASSI {652} ( resid 62 and name HD2#) ( resid 63 and name HG# ) 4.135 2.335 2.335 peak 12301 weight 1.00000E+00 volume 1.81718E+05 ppm1 1.994 ppm2 -0.230
ASSI {653} (( resid 62 and name HG )) (( resid 73 and name HB1 )) 3.161 1.361 1.361 peak 12347 weight 1.00000E+00 volume 5.36278E+05 ppm1 2.565 ppm2 1.104
ASSI {654} ( resid 62 and name HD1#) (( resid 73 and name HB1 )) 3.552 1.752 1.752 peak 12351 weight 1.00000E+00 volume 6.10226E+05 ppm1 2.563 ppm2 0.276
ASSI {655} ( resid 62 and name HD2#) (( resid 73 and name HB1 )) 3.615 1.815 1.815 peak 12354 weight 1.00000E+00 volume 5.26165E+05 ppm1 2.564 ppm2 -0.234
ASSI {656} ( resid 62 and name HD2#) (( resid 67 and name HB2 )) 4.089 2.289 2.289 peak 16883 weight 1.00000E+00 volume 2.00216E+05 ppm1 3.235 ppm2 -0.242
ASSI {657} ( resid 62 and name HD2#) (( resid 67 and name HB1 )) 4.114 2.414 3.204 peak 16884 weight 1.00000E+00 volume 1.83025E+05 ppm1 3.815 ppm2 -0.246 !1
ASSI {658} (( resid 62 and name HB1 )) (( resid 62 and name HG )) 2.907 1.107 1.107 peak 17762 weight 1.00000E+00 volume 1.06023E+06 ppm1 1.098 ppm2 1.413
ASSI {659} (( resid 62 and name HB2 )) (( resid 62 and name HG )) 2.851 1.151 2.12 peak 17763 weight 1.00000E+00 volume 1.25259E+06 ppm1 1.097 ppm2 1.340 !1
ASSI {660} (( resid 62 and name HG )) ( resid 62 and name HD1#) 3.035 1.335 1.885 peak 17767 weight 1.00000E+00 volume 2.30791E+06 ppm1 1.102 ppm2 0.275 !1
ASSI {661} (( resid 62 and name HG )) ( resid 8 and name HD1#) 3.72 1.92 1.92 peak 17768 weight 1.00000E+00 volume 4.73394E+05 ppm1 1.103 ppm2 -0.056
ASSI {662} (( resid 62 and name HG )) ( resid 62 and name HD2#) 3.011 1.212 1.212 peak 17769 weight 1.00000E+00 volume 2.48842E+06 ppm1 1.102 ppm2 -0.235
ASSI {663} (( resid 62 and name HG )) (( resid 73 and name HB2 )) 3.079 1.278 1.278 peak 17779 weight 1.00000E+00 volume 6.70972E+05 ppm1 1.100 ppm2 3.455
ASSI {664} (( resid 62 and name HG )) (( resid 63 and name HD2 )) 3.256 1.456 1.456 peak 17781 weight 1.00000E+00 volume 4.39540E+05 ppm1 1.107 ppm2 4.140
ASSI {665} (( resid 62 and name HB2 )) (( resid 63 and name HD2 )) 3.247 1.547 2.216 peak 18227 weight 1.00000E+00 volume 3.98134E+05 ppm1 4.151 ppm2 1.364 !1
ASSI {666} ( resid 62 and name HD2#) (( resid 63 and name HD1 )) 4.122 2.321 2.321 peak 18241 weight 1.00000E+00 volume 2.07774E+05 ppm1 3.657 ppm2 -0.224
ASSI {667} ( resid 62 and name HD2#) (( resid 65 and name HA2 )) 4.487 2.687 2.687 peak 19481 weight 1.00000E+00 volume 1.33132E+05 ppm1 3.888 ppm2 -0.235
ASSI {668} ( resid 62 and name HD1#) ( resid 8 and name HD1#) 3.667 1.867 1.867 peak 19628 weight 1.00000E+00 volume 1.52527E+06 ppm1 0.280 ppm2 -0.055
ASSI {669} ( resid 62 and name HD2#) (( resid 8 and name HG12)) 3.895 2.195 2.815 peak 19631 weight 1.00000E+00 volume 3.32069E+05 ppm1 -0.239 ppm2 -0.765 !1
ASSI {670} ( resid 62 and name HD2#) ( resid 62 and name HD1#) 2.976 1.176 1.176 peak 19633 weight 1.00000E+00 volume 8.29561E+06 ppm1 -0.240 ppm2 0.270
ASSI {671} ( resid 62 and name HD2#) (( resid 73 and name HB2 )) 3.32 1.52 1.52 peak 19658 weight 1.00000E+00 volume 1.10745E+06 ppm1 -0.240 ppm2 3.455
ASSI {672} ( resid 62 and name HD1#) (( resid 73 and name HB2 )) 3.21 1.41 1.41 peak 19660 weight 1.00000E+00 volume 1.46275E+06 ppm1 0.280 ppm2 3.452
ASSI {673} ( resid 62 and name HD2#) (( resid 63 and name HD2 )) 3.831 2.031 2.031 peak 19665 weight 1.00000E+00 volume 3.42680E+05 ppm1 -0.239 ppm2 4.160
ASSI {674} ( resid 62 and name HD2#) (( resid 65 and name HA1 )) 4.659 2.859 2.859 peak 19666 weight 1.00000E+00 volume 6.86471E+04 ppm1 -0.238 ppm2 4.272
ASSI {675} ( resid 62 and name HD2#) (( resid 73 and name HH2 )) 3.969 2.169 2.169 peak 19681 weight 1.00000E+00 volume 2.43874E+05 ppm1 -0.245 ppm2 6.658
OR {675} ( resid 62 and name HD2#) (( resid 73 and name HZ3 ))
ASSI {676} ( resid 62 and name HD1#) (( resid 73 and name HZ2 )) 3.971 2.271 2.761 peak 19684 weight 1.00000E+00 volume 2.49602E+05 ppm1 0.277 ppm2 7.294 !1
ASSI {677} ( resid 62 and name HD1#) ( resid 80 and name HD2#) 3.888 2.088 2.088 peak 21132 weight 1.00000E+00 volume 8.49607E+05 ppm1 0.871 ppm2 0.287
ASSI {678} (( resid 62 and name HB1 )) (( resid 62 and name HB2 )) 2.708 0.908 0.908 peak 21168 weight 1.00000E+00 volume 1.83644E+06 ppm1 1.402 ppm2 1.355
ASSI {679} ( resid 62 and name HD1#) (( resid 63 and name HD2 )) 3.869 2.069 2.069 peak 23397 weight 1.00000E+00 volume 3.26778E+05 ppm1 4.151 ppm2 0.287
ASSI {680} ( resid 62 and name HD1#) (( resid 65 and name HA2 )) 4.416 2.716 4.876 peak 23800 weight 1.00000E+00 volume 1.20516E+05 ppm1 3.889 ppm2 0.289 !3
ASSI {681} ( resid 62 and name HD1#) (( resid 8 and name HG12)) 4.168 2.368 2.368 peak 23851 weight 1.00000E+00 volume 1.84624E+05 ppm1 0.285 ppm2 -0.767
ASSI {682} (( resid 62 and name HB1 )) ( resid 62 and name HD1#) 3.172 1.372 1.372 peak 23854 weight 1.00000E+00 volume 1.56905E+06 ppm1 0.282 ppm2 1.414
ASSI {683} (( resid 63 and name HD2 )) (( resid 63 and name HB1 )) 2.894 1.094 1.094 peak 11496 weight 1.00000E+00 volume 1.08254E+06 ppm1 2.453 ppm2 4.153
ASSI {684} (( resid 63 and name HD2 )) (( resid 63 and name HB2 )) 3.135 1.335 1.335 peak 11497 weight 1.00000E+00 volume 5.41720E+05 ppm1 2.119 ppm2 4.152
ASSI {685} ( resid 8 and name HD1#) ( resid 63 and name HG# ) 4.445 2.745 3.655 peak 12302 weight 1.00000E+00 volume 1.01936E+05 ppm1 2.005 ppm2 -0.050 !1
ASSI {686} (( resid 63 and name HD2 )) ( resid 63 and name HG# ) 2.583 0.7825 0.7825 peak 12305 weight 1.00000E+00 volume 3.07944E+06 ppm1 1.994 ppm2 4.147
ASSI {687} ( resid 67 and name HE# ) ( resid 63 and name HG# ) 3.597 1.797 1.797 peak 12308 weight 1.00000E+00 volume 3.45012E+05 ppm1 2.000 ppm2 6.845
ASSI {688} (( resid 73 and name HB2 )) (( resid 63 and name HD2 )) 3.322 1.622 3.912 peak 18215 weight 1.00000E+00 volume 3.44260E+05 ppm1 4.150 ppm2 3.463 !3
ASSI {689} (( resid 63 and name HD1 )) (( resid 74 and name HG1 )) 2.961 1.261 6.161 peak 18217 weight 1.00000E+00 volume 8.74653E+05 ppm1 3.653 ppm2 2.877 !3
ASSI {690} (( resid 64 and name HB1 )) (( resid 63 and name HD1 )) 2.518 0.818 5.988 peak 18222 weight 1.00000E+00 volume 3.88481E+06 ppm1 3.664 ppm2 2.015 !2
ASSI {691} (( resid 63 and name HD2 )) ( resid 67 and name HE# ) 3.75 2.05 2.59 peak 18249 weight 1.00000E+00 volume 2.66754E+05 ppm1 4.150 ppm2 6.838 !1
ASSI {692} (( resid 64 and name HG1 )) (( resid 64 and name HG2 )) 2.162 0.362 0.362 peak 11312 weight 1.00000E+00 volume 1.78605E+07 ppm1 2.476 ppm2 2.316
ASSI {693} (( resid 64 and name HG2 )) (( resid 65 and name HA2 )) 3.054 1.354 2.424 peak 11320 weight 1.00000E+00 volume 6.48937E+05 ppm1 2.477 ppm2 3.884 !1
ASSI {694} (( resid 64 and name HG1 )) (( resid 64 and name HE22)) 2.875 1.075 1.075 peak 11329 weight 1.00000E+00 volume 1.12092E+06 ppm1 2.319 ppm2 6.919
ASSI {695} (( resid 64 and name HG1 )) (( resid 64 and name HE21)) 2.972 1.172 1.172 peak 11331 weight 1.00000E+00 volume 8.74097E+05 ppm1 2.316 ppm2 7.569
ASSI {696} (( resid 64 and name HB1 )) (( resid 64 and name HB2 )) 2.247 0.4465 0.4465 peak 13446 weight 1.00000E+00 volume 1.17417E+07 ppm1 2.116 ppm2 2.017
ASSI {697} (( resid 64 and name HG1 )) (( resid 64 and name HB2 )) 2.521 0.721 0.721 peak 13448 weight 1.00000E+00 volume 3.99862E+06 ppm1 2.115 ppm2 2.300
ASSI {698} (( resid 64 and name HG1 )) (( resid 64 and name HB1 )) 2.534 0.7345 0.7345 peak 13449 weight 1.00000E+00 volume 3.69299E+06 ppm1 2.018 ppm2 2.300
ASSI {699} (( resid 64 and name HB2 )) (( resid 64 and name HE22)) 3.666 1.966 2.816 peak 13472 weight 1.00000E+00 volume 1.45969E+05 ppm1 2.119 ppm2 6.920 !1
ASSI {700} (( resid 64 and name HG1 )) (( resid 65 and name HA2 )) 2.938 1.238 2.758 peak 19472 weight 1.00000E+00 volume 9.17434E+05 ppm1 3.887 ppm2 2.327 !1
ASSI {701} (( resid 65 and name HA1 )) (( resid 64 and name HE21)) 4.189 2.389 2.389 peak 19488 weight 1.00000E+00 volume 5.90531E+04 ppm1 4.261 ppm2 7.566
ASSI {702} ( resid 88 and name HD1#) (( resid 64 and name HB1 )) 3.918 2.218 3.599 peak 21844 weight 1.00000E+00 volume 2.67171E+05 ppm1 2.010 ppm2 0.718 !2
ASSI {703} (( resid 65 and name HA1 )) (( resid 65 and name HA2 )) 2.446 0.746 1.446 peak 19467 weight 1.00000E+00 volume 5.03464E+06 ppm1 4.250 ppm2 3.882 !1
ASSI {704} ( resid 67 and name HD# ) (( resid 65 and name HA2 )) 3.913 2.113 2.113 peak 19487 weight 1.00000E+00 volume 2.71579E+05 ppm1 3.903 ppm2 7.055
ASSI {705} (( resid 66 and name HG1 )) (( resid 66 and name HG2 )) 2.331 0.531 0.531 peak 22189 weight 1.00000E+00 volume 8.44316E+06 ppm1 1.894 ppm2 2.269
ASSI {706} (( resid 73 and name HB2 )) ( resid 67 and name HE# ) 3.708 2.008 2.538 peak 12368 weight 1.00000E+00 volume 2.90634E+05 ppm1 3.464 ppm2 6.842 !1
ASSI {707} (( resid 72 and name HB1 )) (( resid 67 and name HB2 )) 3.325 1.625 2.365 peak 14243 weight 1.00000E+00 volume 3.59949E+05 ppm1 2.568 ppm2 3.218 !1
ASSI {708} (( resid 72 and name HB1 )) ( resid 67 and name HE# ) 3.433 1.733 2.153 peak 14263 weight 1.00000E+00 volume 5.50144E+05 ppm1 2.567 ppm2 6.848 !1
ASSI {709} (( resid 72 and name HB2 )) ( resid 67 and name HE# ) 3.495 1.795 2.405 peak 14264 weight 1.00000E+00 volume 4.53179E+05 ppm1 2.443 ppm2 6.849 !1
ASSI {710} ( resid 67 and name HD# ) (( resid 72 and name HB2 )) 3.461 1.661 1.661 peak 14265 weight 1.00000E+00 volume 4.92768E+05 ppm1 2.440 ppm2 7.040
ASSI {711} ( resid 67 and name HD# ) (( resid 72 and name HB1 )) 3.348 1.548 1.548 peak 14266 weight 1.00000E+00 volume 6.61883E+05 ppm1 2.569 ppm2 7.052
ASSI {712} ( resid 72 and name HG# ) ( resid 67 and name HE# ) 3.298 1.598 3.258 peak 16761 weight 1.00000E+00 volume 7.06799E+05 ppm1 1.883 ppm2 6.853 !2
ASSI {713} (( resid 73 and name HB2 )) (( resid 67 and name HB2 )) 2.977 1.277 4.437 peak 16857 weight 1.00000E+00 volume 8.23225E+05 ppm1 3.225 ppm2 3.447 !4
ASSI {714} (( resid 67 and name HB1 )) ( resid 72 and name HD# ) 3.522 1.722 1.722 peak 16858 weight 1.00000E+00 volume 2.03864E+05 ppm1 3.808 ppm2 3.433
ASSI {715} (( resid 68 and name HB2 )) (( resid 67 and name HB2 )) 3.45 1.75 4.401 peak 16866 weight 1.00000E+00 volume 2.45043E+05 ppm1 3.221 ppm2 2.122 !2
ASSI {716} (( resid 67 and name HB2 )) (( resid 68 and name HD2 )) 3.615 1.815 1.815 peak 16916 weight 1.00000E+00 volume 1.64898E+05 ppm1 3.923 ppm2 3.218
ASSI {717} (( resid 67 and name HB2 )) (( resid 68 and name HD1 )) 3.437 1.737 2.677 peak 16917 weight 1.00000E+00 volume 2.51912E+05 ppm1 3.825 ppm2 3.227 !1
ASSI {718} ( resid 67 and name HD# ) ( resid 72 and name HD# ) 3.084 1.384 2.044 peak 17036 weight 1.00000E+00 volume 1.26844E+06 ppm1 3.423 ppm2 7.065 !1
ASSI {719} (( resid 69 and name HB1 )) (( resid 68 and name HB2 )) 2.389 0.689 3.329 peak 11103 weight 1.00000E+00 volume 6.54856E+06 ppm1 1.769 ppm2 2.136 !2
ASSI {720} (( resid 69 and name HB1 )) (( resid 68 and name HD2 )) 3.547 1.847 3.367 peak 11118 weight 1.00000E+00 volume 1.93832E+05 ppm1 1.769 ppm2 3.926 !2
ASSI {721} (( resid 69 and name HB2 )) (( resid 68 and name HD2 )) 3.157 1.457 2.217 peak 11119 weight 1.00000E+00 volume 4.87665E+05 ppm1 2.183 ppm2 3.922 !1
ASSI {722} (( resid 68 and name HB2 )) (( resid 68 and name HG1 )) 2.429 0.6295 0.6295 peak 11872 weight 1.00000E+00 volume 5.29170E+06 ppm1 1.938 ppm2 2.117
ASSI {723} ( resid 72 and name HD# ) (( resid 68 and name HG2 )) 3.508 1.808 2.568 peak 11879 weight 1.00000E+00 volume 2.19486E+05 ppm1 2.181 ppm2 3.431 !1
ASSI {724} (( resid 68 and name HG2 )) (( resid 68 and name HD2 )) 2.859 1.059 1.059 peak 11883 weight 1.00000E+00 volume 1.23811E+06 ppm1 2.192 ppm2 3.920
ASSI {725} (( resid 68 and name HG1 )) (( resid 68 and name HD2 )) 2.948 1.248 2.268 peak 11884 weight 1.00000E+00 volume 8.59724E+05 ppm1 1.937 ppm2 3.927 !1
ASSI {726} (( resid 68 and name HB1 )) (( resid 68 and name HD2 )) 3.019 1.219 1.219 peak 15018 weight 1.00000E+00 volume 7.30480E+05 ppm1 2.103 ppm2 3.923
ASSI {727} ( resid 72 and name HG# ) (( resid 68 and name HD2 )) 2.865 1.066 1.066 peak 16756 weight 1.00000E+00 volume 1.18256E+06 ppm1 1.888 ppm2 3.924
ASSI {728} (( resid 68 and name HD1 )) (( resid 68 and name HD2 )) 2.739 0.9385 0.9385 peak 16913 weight 1.00000E+00 volume 1.83956E+06 ppm1 3.818 ppm2 3.938
ASSI {729} ( resid 72 and name HD# ) (( resid 68 and name HD1 )) 3.432 1.732 2.262 peak 16918 weight 1.00000E+00 volume 2.53997E+05 ppm1 3.825 ppm2 3.422 !1
ASSI {730} ( resid 72 and name HD# ) (( resid 68 and name HD2 )) 3.382 1.582 1.582 peak 16919 weight 1.00000E+00 volume 2.93820E+05 ppm1 3.925 ppm2 3.419
ASSI {731} (( resid 68 and name HB2 )) (( resid 68 and name HD2 )) 2.873 1.074 1.074 peak 16925 weight 1.00000E+00 volume 1.20918E+06 ppm1 3.928 ppm2 2.141
ASSI {732} (( resid 69 and name HB2 )) (( resid 69 and name HG2 )) 2.535 0.735 0.735 peak 11100 weight 1.00000E+00 volume 3.55981E+06 ppm1 2.182 ppm2 1.944
ASSI {733} (( resid 69 and name HB1 )) (( resid 71 and name HE21)) 3.632 1.932 2.932 peak 11128 weight 1.00000E+00 volume 1.61572E+05 ppm1 1.781 ppm2 7.158 !2
ASSI {734} (( resid 69 and name HB1 )) (( resid 71 and name HG1 )) 2.495 0.795 1.635 peak 17676 weight 1.00000E+00 volume 4.20742E+06 ppm1 2.443 ppm2 1.781 !1
ASSI {735} (( resid 69 and name HG1 )) (( resid 69 and name HG2 )) 2.237 0.437 0.437 peak 17965 weight 1.00000E+00 volume 1.34245E+07 ppm1 2.064 ppm2 1.947
ASSI {736} (( resid 69 and name HG1 )) ( resid 70 and name HD# ) 3.552 1.852 2.392 peak 17990 weight 1.00000E+00 volume 3.67450E+05 ppm1 2.072 ppm2 6.586 !1
ASSI {737} (( resid 69 and name HB1 )) (( resid 71 and name HG2 )) 2.572 0.872 3.082 peak 23223 weight 1.00000E+00 volume 3.09466E+06 ppm1 2.099 ppm2 1.772 !2
ASSI {738} ( resid 70 and name HD# ) (( resid 70 and name HB1 )) 3.383 1.583 1.583 peak 11791 weight 1.00000E+00 volume 5.88198E+05 ppm1 2.306 ppm2 6.583
ASSI {739} ( resid 70 and name HD# ) (( resid 70 and name HB2 )) 3.373 1.573 1.573 peak 11792 weight 1.00000E+00 volume 5.87383E+05 ppm1 2.200 ppm2 6.577
ASSI {740} (( resid 75 and name HA2 )) ( resid 70 and name HD# ) 3.65 1.85 1.85 peak 13401 weight 1.00000E+00 volume 3.17350E+05 ppm1 3.676 ppm2 6.578
ASSI {741} (( resid 72 and name HB1 )) ( resid 70 and name HD# ) 4.287 2.587 4.367 peak 14262 weight 1.00000E+00 volume 1.02902E+05 ppm1 2.564 ppm2 6.576 !2
ASSI {742} (( resid 71 and name HG1 )) ( resid 70 and name HE# ) 3.426 1.726 2.397 peak 17690 weight 1.00000E+00 volume 5.47433E+05 ppm1 2.441 ppm2 6.517 !1
ASSI {743} ( resid 70 and name HD# ) (( resid 71 and name HG1 )) 3.465 1.664 1.664 peak 17691 weight 1.00000E+00 volume 5.24342E+05 ppm1 2.440 ppm2 6.590
ASSI {744} (( resid 71 and name HB2 )) ( resid 70 and name HE# ) 3.73 1.93 1.93 peak 19067 weight 1.00000E+00 volume 2.57401E+05 ppm1 1.747 ppm2 6.520
ASSI {745} (( resid 71 and name HB1 )) ( resid 70 and name HE# ) 3.744 1.944 1.944 peak 19068 weight 1.00000E+00 volume 2.61702E+05 ppm1 1.829 ppm2 6.515
ASSI {746} (( resid 78 and name HB1 )) ( resid 70 and name HD# ) 3.389 1.59 1.59 peak 20272 weight 1.00000E+00 volume 5.65732E+05 ppm1 2.583 ppm2 6.585
ASSI {747} (( resid 78 and name HB2 )) ( resid 70 and name HE# ) 3.445 1.745 3.365 peak 20273 weight 1.00000E+00 volume 4.94406E+05 ppm1 3.136 ppm2 6.512 !3
ASSI {748} (( resid 78 and name HB2 )) ( resid 70 and name HD# ) 3.364 1.664 2.214 peak 20274 weight 1.00000E+00 volume 6.54191E+05 ppm1 3.140 ppm2 6.584 !1
ASSI {749} (( resid 71 and name HB2 )) ( resid 72 and name HD# ) 2.947 1.247 1.867 peak 17024 weight 1.00000E+00 volume 9.50694E+05 ppm1 3.419 ppm2 1.718 !1
ASSI {750} ( resid 72 and name HD# ) (( resid 71 and name HE22)) 3.706 2.006 4.006 peak 17035 weight 1.00000E+00 volume 1.42867E+05 ppm1 3.429 ppm2 6.193 !3
ASSI {751} (( resid 71 and name HG1 )) (( resid 71 and name HG2 )) 2.238 0.438 0.438 peak 17673 weight 1.00000E+00 volume 1.20614E+07 ppm1 2.441 ppm2 2.095
ASSI {752} ( resid 72 and name HG# ) (( resid 71 and name HG1 )) 2.614 0.914 5.134 peak 17675 weight 1.00000E+00 volume 2.68098E+06 ppm1 2.441 ppm2 1.870 !3
ASSI {753} (( resid 71 and name HG1 )) (( resid 71 and name HE22)) 3.0 1.2 1.2 peak 17687 weight 1.00000E+00 volume 8.32732E+05 ppm1 2.441 ppm2 6.212
ASSI {754} (( resid 71 and name HG1 )) (( resid 71 and name HE21)) 2.863 1.063 1.063 peak 17693 weight 1.00000E+00 volume 1.21981E+06 ppm1 2.447 ppm2 7.175
ASSI {755} (( resid 71 and name HB1 )) (( resid 71 and name HB2 )) 2.325 0.5245 0.5245 peak 19054 weight 1.00000E+00 volume 7.80224E+06 ppm1 1.827 ppm2 1.733
ASSI {756} (( resid 71 and name HB1 )) (( resid 71 and name HE22)) 3.949 2.149 2.149 peak 19065 weight 1.00000E+00 volume 8.43348E+04 ppm1 1.827 ppm2 6.212
ASSI {757} (( resid 71 and name HB2 )) (( resid 71 and name HE22)) 3.894 2.095 2.095 peak 19066 weight 1.00000E+00 volume 9.63969E+04 ppm1 1.741 ppm2 6.201
ASSI {758} (( resid 71 and name HB2 )) (( resid 71 and name HE21)) 3.381 1.582 1.582 peak 19070 weight 1.00000E+00 volume 2.97970E+05 ppm1 1.748 ppm2 7.165
ASSI {759} (( resid 71 and name HB1 )) (( resid 71 and name HE21)) 3.322 1.522 1.522 peak 19071 weight 1.00000E+00 volume 3.31922E+05 ppm1 1.829 ppm2 7.165
ASSI {760} (( resid 73 and name HB1 )) ( resid 72 and name HG# ) 3.28 1.58 3.13 peak 12344 weight 1.00000E+00 volume 3.73543E+05 ppm1 2.564 ppm2 1.896 !2
ASSI {761} (( resid 72 and name HB2 )) ( resid 72 and name HD# ) 3.099 1.299 1.299 peak 14244 weight 1.00000E+00 volume 6.15116E+05 ppm1 2.443 ppm2 3.418
ASSI {762} (( resid 72 and name HB1 )) ( resid 72 and name HD# ) 2.971 1.271 2.121 peak 14245 weight 1.00000E+00 volume 9.30431E+05 ppm1 2.573 ppm2 3.413 !1
ASSI {763} (( resid 72 and name HB1 )) (( resid 72 and name HE )) 3.726 1.926 1.926 peak 14270 weight 1.00000E+00 volume 1.46294E+05 ppm1 2.574 ppm2 7.727
ASSI {764} ( resid 72 and name HD# ) ( resid 72 and name HG# ) 2.542 0.7415 0.7415 peak 16753 weight 1.00000E+00 volume 3.60218E+06 ppm1 1.881 ppm2 3.405
ASSI {765} ( resid 72 and name HG# ) (( resid 72 and name HE )) 3.572 1.772 1.772 peak 16764 weight 1.00000E+00 volume 1.80619E+05 ppm1 1.886 ppm2 7.706
ASSI {766} ( resid 72 and name HD# ) ( resid 74 and name HE# ) 3.078 1.378 3.988 peak 17018 weight 1.00000E+00 volume 2.00031E+06 ppm1 3.419 ppm2 2.422 !4
ASSI {767} ( resid 72 and name HD# ) (( resid 72 and name HE )) 2.762 0.962 0.962 peak 17038 weight 1.00000E+00 volume 1.68265E+06 ppm1 3.424 ppm2 7.714
ASSI {768} ( resid 80 and name HD2#) (( resid 73 and name HE1 )) 4.153 2.353 2.353 peak 10983 weight 1.00000E+00 volume 1.75762E+05 ppm1 0.863 ppm2 9.981
ASSI {769} (( resid 75 and name HA1 )) (( resid 73 and name HB2 )) 3.899 2.199 3.529 peak 13385 weight 1.00000E+00 volume 9.90786E+04 ppm1 2.862 ppm2 3.461 !1
ASSI {770} (( resid 75 and name HA1 )) (( resid 73 and name HE1 )) 3.652 1.952 3.492 peak 13406 weight 1.00000E+00 volume 1.49934E+05 ppm1 2.858 ppm2 9.972 !1
ASSI {771} (( resid 73 and name HH2 )) (( resid 80 and name HG )) 3.327 1.526 1.526 peak 19342 weight 1.00000E+00 volume 3.43809E+05 ppm1 1.795 ppm2 6.666
OR {771} (( resid 73 and name HZ3 )) (( resid 80 and name HG ))
ASSI {772} (( resid 78 and name HB1 )) (( resid 73 and name HB2 )) 3.888 2.188 6.618 peak 20262 weight 1.00000E+00 volume 9.79984E+04 ppm1 2.581 ppm2 3.465 !2
ASSI {773} (( resid 74 and name HG1 )) (( resid 74 and name HG2 )) 2.362 0.562 0.562 peak 14843 weight 1.00000E+00 volume 7.56591E+06 ppm1 2.870 ppm2 2.612
ASSI {774} (( resid 74 and name HB1 )) (( resid 74 and name HG2 )) 2.902 1.102 1.102 peak 17504 weight 1.00000E+00 volume 1.10674E+06 ppm1 2.376 ppm2 2.610
ASSI {775} (( resid 74 and name HB1 )) (( resid 74 and name HB2 )) 2.619 0.819 0.819 peak 17509 weight 1.00000E+00 volume 2.77374E+06 ppm1 2.372 ppm2 2.815
ASSI {776} (( resid 74 and name HB1 )) (( resid 76 and name HB1 )) 3.673 1.973 3.583 peak 20168 weight 1.00000E+00 volume 1.51708E+05 ppm1 1.288 ppm2 2.370 !1
ASSI {777} (( resid 74 and name HG1 )) (( resid 76 and name HB1 )) 3.623 1.923 4.753 peak 24034 weight 1.00000E+00 volume 1.95799E+05 ppm1 1.292 ppm2 2.889 !1
ASSI {778} (( resid 75 and name HA1 )) (( resid 75 and name HA2 )) 2.928 1.128 1.128 peak 13384 weight 1.00000E+00 volume 9.84689E+05 ppm1 2.863 ppm2 3.678
ASSI {779} (( resid 75 and name HA1 )) (( resid 76 and name HG )) 3.737 1.937 1.937 peak 13391 weight 1.00000E+00 volume 1.27280E+05 ppm1 2.861 ppm2 1.624
ASSI {780} (( resid 79 and name HB1 )) (( resid 76 and name HB2 )) 2.712 1.012 3.962 peak 12894 weight 1.00000E+00 volume 1.91451E+06 ppm1 1.809 ppm2 1.458 !4
ASSI {781} (( resid 79 and name HB2 )) (( resid 76 and name HB2 )) 3.024 1.324 4.484 peak 12895 weight 1.00000E+00 volume 7.08248E+05 ppm1 1.904 ppm2 1.456 !3
ASSI {782} (( resid 76 and name HG )) (( resid 76 and name HB2 )) 2.664 0.8645 0.8645 peak 13638 weight 1.00000E+00 volume 2.17264E+06 ppm1 1.644 ppm2 1.460
ASSI {783} (( resid 76 and name HG )) (( resid 76 and name HB1 )) 2.824 1.023 1.023 peak 13639 weight 1.00000E+00 volume 1.32594E+06 ppm1 1.645 ppm2 1.294
ASSI {784} (( resid 76 and name HG )) ( resid 76 and name HD2#) 3.037 1.236 1.236 peak 13640 weight 1.00000E+00 volume 2.20945E+06 ppm1 1.642 ppm2 0.597
ASSI {785} (( resid 76 and name HG )) ( resid 76 and name HD1#) 2.979 1.179 1.179 peak 13641 weight 1.00000E+00 volume 2.50985E+06 ppm1 1.648 ppm2 0.750
ASSI {786} ( resid 76 and name HD2#) (( resid 76 and name HB1 )) 2.962 1.162 1.162 peak 14924 weight 1.00000E+00 volume 2.85922E+06 ppm1 0.599 ppm2 1.280
ASSI {787} ( resid 76 and name HD2#) (( resid 76 and name HB2 )) 2.944 1.144 1.144 peak 14925 weight 1.00000E+00 volume 2.99484E+06 ppm1 0.600 ppm2 1.464
ASSI {788} ( resid 76 and name HD1#) (( resid 76 and name HB1 )) 2.775 0.9745 0.9745 peak 14929 weight 1.00000E+00 volume 5.34234E+06 ppm1 0.727 ppm2 1.297
ASSI {789} (( resid 77 and name HB1 )) (( resid 76 and name HB1 )) 3.874 2.074 2.074 peak 15318 weight 1.00000E+00 volume 1.02119E+05 ppm1 3.280 ppm2 1.289
ASSI {790} (( resid 77 and name HB2 )) (( resid 76 and name HB1 )) 3.994 2.294 3.193 peak 15319 weight 1.00000E+00 volume 8.07353E+04 ppm1 2.862 ppm2 1.275 !1
ASSI {791} (( resid 77 and name HB2 )) ( resid 76 and name HD1#) 4.568 2.768 2.768 peak 15320 weight 1.00000E+00 volume 8.27881E+04 ppm1 2.864 ppm2 0.728
ASSI {792} (( resid 76 and name HB1 )) (( resid 76 and name HB2 )) 2.458 0.658 0.658 peak 20158 weight 1.00000E+00 volume 4.96177E+06 ppm1 1.456 ppm2 1.296
ASSI {793} ( resid 76 and name HD1#) (( resid 76 and name HB2 )) 3.314 1.514 1.514 peak 20162 weight 1.00000E+00 volume 1.06338E+06 ppm1 1.454 ppm2 0.750
ASSI {794} (( resid 77 and name HB1 )) (( resid 79 and name HB1 )) 2.939 1.239 2.559 peak 12907 weight 1.00000E+00 volume 9.06416E+05 ppm1 1.813 ppm2 3.289 !1
ASSI {795} (( resid 77 and name HB1 )) (( resid 77 and name HB2 )) 2.748 0.9485 0.9485 peak 15321 weight 1.00000E+00 volume 1.74688E+06 ppm1 2.865 ppm2 3.267
ASSI {796} (( resid 78 and name HB2 )) (( resid 77 and name HD22)) 3.568 1.868 3.628 peak 20275 weight 1.00000E+00 volume 1.72087E+05 ppm1 3.137 ppm2 7.220 !3
ASSI {797} (( resid 78 and name HB1 )) (( resid 77 and name HD22)) 4.038 2.338 3.358 peak 20276 weight 1.00000E+00 volume 6.30723E+04 ppm1 2.584 ppm2 7.219 !2
ASSI {798} (( resid 78 and name HB1 )) (( resid 77 and name HB1 )) 3.497 1.797 3.597 peak 24077 weight 1.00000E+00 volume 2.17620E+05 ppm1 2.579 ppm2 3.295 !2
ASSI {799} (( resid 80 and name HB1 )) (( resid 78 and name HB1 )) 3.619 1.919 5.209 peak 20259 weight 1.00000E+00 volume 1.57317E+05 ppm1 2.583 ppm2 1.577 !2
ASSI {800} ( resid 79 and name HG# ) (( resid 79 and name HB2 )) 2.535 0.735 0.735 peak 12892 weight 1.00000E+00 volume 3.53712E+06 ppm1 1.902 ppm2 1.621
ASSI {801} ( resid 79 and name HG# ) (( resid 79 and name HB1 )) 2.421 0.6215 0.6215 peak 12893 weight 1.00000E+00 volume 5.62116E+06 ppm1 1.819 ppm2 1.624
ASSI {802} (( resid 79 and name HD2 )) (( resid 79 and name HB1 )) 2.788 1.088 1.708 peak 12905 weight 1.00000E+00 volume 1.53545E+06 ppm1 1.814 ppm2 3.177 !1
ASSI {803} (( resid 79 and name HD2 )) (( resid 79 and name HB2 )) 3.015 1.215 1.215 peak 12906 weight 1.00000E+00 volume 7.56964E+05 ppm1 1.905 ppm2 3.187
ASSI {804} (( resid 79 and name HD2 )) ( resid 79 and name HG# ) 2.283 0.483 0.483 peak 15235 weight 1.00000E+00 volume 1.02766E+07 ppm1 1.612 ppm2 3.176
ASSI {805} ( resid 79 and name HG# ) (( resid 81 and name HB1 )) 3.159 1.459 2.018 peak 19148 weight 1.00000E+00 volume 5.30967E+05 ppm1 3.319 ppm2 1.622 !1
ASSI {806} ( resid 79 and name HG# ) (( resid 81 and name HB2 )) 3.373 1.673 2.553 peak 19149 weight 1.00000E+00 volume 2.60854E+05 ppm1 2.981 ppm2 1.619 !1
ASSI {807} (( resid 80 and name HB1 )) (( resid 83 and name HB1 )) 3.984 2.284 3.453 peak 10779 weight 1.00000E+00 volume 8.60400E+04 ppm1 3.605 ppm2 1.556 !2
ASSI {808} (( resid 80 and name HB1 )) (( resid 80 and name HB2 )) 2.885 1.085 1.085 peak 12689 weight 1.00000E+00 volume 1.14847E+06 ppm1 1.564 ppm2 1.340
ASSI {809} (( resid 83 and name HB1 )) (( resid 83 and name HB2 )) 2.939 1.139 1.139 peak 10769 weight 1.00000E+00 volume 9.66635E+05 ppm1 3.723 ppm2 3.620
ASSI {810} ( resid 84 and name HB# ) ( resid 84 and name HD# ) 2.899 1.099 1.099 peak 11858 weight 1.00000E+00 volume 1.04941E+06 ppm1 1.693 ppm2 2.380
ASSI {811} ( resid 84 and name HB# ) ( resid 84 and name HG# ) 2.814 1.114 1.934 peak 11862 weight 1.00000E+00 volume 1.35310E+06 ppm1 1.695 ppm2 1.327 !1
ASSI {812} ( resid 84 and name HB# ) ( resid 85 and name HB# ) 4.426 2.626 2.626 peak 11863 weight 1.00000E+00 volume 1.05365E+05 ppm1 1.691 ppm2 0.146
ASSI {813} ( resid 84 and name HG# ) (( resid 84 and name HE )) 3.127 1.327 1.327 peak 12855 weight 1.00000E+00 volume 5.51352E+05 ppm1 1.330 ppm2 6.579
ASSI {814} ( resid 84 and name HG# ) ( resid 85 and name HB# ) 4.284 2.484 2.484 peak 21661 weight 1.00000E+00 volume 1.40131E+05 ppm1 1.326 ppm2 0.139
ASSI {815} (( resid 86 and name HB )) ( resid 85 and name HB# ) 3.907 2.107 2.107 peak 18392 weight 1.00000E+00 volume 2.86651E+05 ppm1 1.555 ppm2 0.147
ASSI {816} ( resid 86 and name HG2#) ( resid 85 and name HB# ) 3.918 2.118 2.118 peak 19776 weight 1.00000E+00 volume 8.66855E+05 ppm1 0.633 ppm2 0.154
ASSI {817} (( resid 88 and name HB2 )) ( resid 87 and name HB# ) 3.752 1.952 1.952 peak 10663 weight 1.00000E+00 volume 1.32736E+05 ppm1 1.465 ppm2 3.067
ASSI {818} (( resid 88 and name HB1 )) ( resid 87 and name HB# ) 3.684 1.984 2.885 peak 10664 weight 1.00000E+00 volume 1.86981E+05 ppm1 1.602 ppm2 3.071 !1
ASSI {819} (( resid 89 and name HD1 )) ( resid 87 and name HB# ) 3.349 1.649 3.229 peak 19866 weight 1.00000E+00 volume 3.13835E+05 ppm1 3.614 ppm2 3.090 !2
ASSI {820} (( resid 89 and name HD2 )) ( resid 87 and name HB# ) 3.326 1.626 3.136 peak 19867 weight 1.00000E+00 volume 3.29206E+05 ppm1 3.681 ppm2 3.090 !1
ASSI {821} ( resid 88 and name HD2#) ( resid 87 and name HB# ) 4.611 2.811 2.811 peak 20526 weight 1.00000E+00 volume 8.62152E+04 ppm1 0.795 ppm2 3.090
ASSI {822} (( resid 88 and name HB1 )) (( resid 88 and name HB2 )) 2.466 0.6665 0.6665 peak 10646 weight 1.00000E+00 volume 4.72265E+06 ppm1 1.601 ppm2 1.465
ASSI {823} (( resid 88 and name HB2 )) (( resid 94 and name HB2 )) 3.343 1.643 6.582 peak 10662 weight 1.00000E+00 volume 1.96814E+05 ppm1 1.469 ppm2 2.734 !2
ASSI {824} (( resid 88 and name HB1 )) (( resid 89 and name HD1 )) 3.062 1.263 1.263 peak 10668 weight 1.00000E+00 volume 6.73173E+05 ppm1 1.605 ppm2 3.609
ASSI {825} (( resid 88 and name HB2 )) (( resid 89 and name HD1 )) 2.968 1.268 1.838 peak 10669 weight 1.00000E+00 volume 8.68491E+05 ppm1 1.468 ppm2 3.606 !1
ASSI {826} (( resid 89 and name HB1 )) (( resid 89 and name HB2 )) 2.247 0.447 0.447 peak 13048 weight 1.00000E+00 volume 1.18976E+07 ppm1 2.007 ppm2 2.256
ASSI {827} (( resid 89 and name HD1 )) (( resid 89 and name HB2 )) 2.847 1.047 1.047 peak 14901 weight 1.00000E+00 volume 1.32204E+06 ppm1 2.270 ppm2 3.614
ASSI {828} (( resid 89 and name HD1 )) (( resid 89 and name HB1 )) 2.875 1.075 1.075 peak 14902 weight 1.00000E+00 volume 1.21330E+06 ppm1 2.015 ppm2 3.612
ASSI {829} (( resid 89 and name HD2 )) (( resid 89 and name HB1 )) 2.853 1.053 1.053 peak 14903 weight 1.00000E+00 volume 1.28368E+06 ppm1 2.011 ppm2 3.680
ASSI {830} (( resid 89 and name HD2 )) (( resid 89 and name HB2 )) 2.845 1.145 1.465 peak 14904 weight 1.00000E+00 volume 1.30848E+06 ppm1 2.268 ppm2 3.676 !1
ASSI {831} ( resid 90 and name HB# ) (( resid 89 and name HB1 )) 3.108 1.408 2.808 peak 20242 weight 1.00000E+00 volume 5.89381E+05 ppm1 3.880 ppm2 2.006 !2
ASSI {832} (( resid 94 and name HB1 )) (( resid 89 and name HB2 )) 3.062 1.362 4.093 peak 22289 weight 1.00000E+00 volume 6.67947E+05 ppm1 2.271 ppm2 2.779 !3
ASSI {833} (( resid 89 and name HG2 )) (( resid 94 and name HB1 )) 3.314 1.614 3.354 peak 23021 weight 1.00000E+00 volume 3.40375E+05 ppm1 1.817 ppm2 2.777 !2
ASSI {834} (( resid 92 and name HA1 )) (( resid 91 and name HA2 )) 2.369 0.669 3.189 peak 16032 weight 1.00000E+00 volume 6.75517E+06 ppm1 3.884 ppm2 4.162 !2
ASSI {835} (( resid 91 and name HA2 )) (( resid 93 and name HG2 )) 3.427 1.727 4.307 peak 17284 weight 1.00000E+00 volume 2.56349E+05 ppm1 2.234 ppm2 4.139 !2
ASSI {836} (( resid 91 and name HA1 )) (( resid 91 and name HA2 )) 2.239 0.4385 0.4385 peak 19943 weight 1.00000E+00 volume 1.24211E+07 ppm1 3.887 ppm2 4.149
ASSI {837} (( resid 92 and name HA2 )) (( resid 93 and name HB1 )) 3.079 1.379 2.279 peak 12663 weight 1.00000E+00 volume 6.08689E+05 ppm1 1.967 ppm2 3.944 !1
ASSI {838} (( resid 92 and name HA1 )) (( resid 92 and name HA2 )) 2.228 0.4285 0.4285 peak 16021 weight 1.00000E+00 volume 1.19434E+07 ppm1 3.878 ppm2 3.944
ASSI {839} (( resid 92 and name HA2 )) (( resid 93 and name HG2 )) 3.352 1.652 2.162 peak 16024 weight 1.00000E+00 volume 3.04959E+05 ppm1 3.945 ppm2 2.259 !1
ASSI {840} (( resid 92 and name HA1 )) (( resid 93 and name HG2 )) 3.271 1.571 2.31 peak 16025 weight 1.00000E+00 volume 3.80109E+05 ppm1 3.879 ppm2 2.251 !1
ASSI {841} (( resid 92 and name HA1 )) (( resid 93 and name HB1 )) 3.444 1.744 3.744 peak 16027 weight 1.00000E+00 volume 2.46514E+05 ppm1 3.881 ppm2 1.955 !2
ASSI {842} (( resid 92 and name HA2 )) (( resid 93 and name HB2 )) 3.409 1.709 3.269 peak 16028 weight 1.00000E+00 volume 2.69273E+05 ppm1 3.941 ppm2 1.779 !2
ASSI {843} (( resid 92 and name HA1 )) (( resid 93 and name HB2 )) 3.468 1.768 3.288 peak 16029 weight 1.00000E+00 volume 2.30932E+05 ppm1 3.888 ppm2 1.778 !2
ASSI {844} (( resid 95 and name HB1 )) (( resid 93 and name HB1 )) 2.845 1.145 4.805 peak 12655 weight 1.00000E+00 volume 1.19474E+06 ppm1 1.957 ppm2 1.569 !2
ASSI {845} (( resid 93 and name HB1 )) (( resid 93 and name HB2 )) 2.323 0.523 0.523 peak 12657 weight 1.00000E+00 volume 7.86379E+06 ppm1 1.962 ppm2 1.794
ASSI {846} (( resid 93 and name HG1 )) (( resid 93 and name HB1 )) 2.521 0.721 0.721 peak 12661 weight 1.00000E+00 volume 3.81899E+06 ppm1 1.963 ppm2 2.275
ASSI {847} (( resid 93 and name HG1 )) (( resid 93 and name HG2 )) 1.934 0.234 0.954 peak 17277 weight 1.00000E+00 volume 6.06486E+07 ppm1 2.285 ppm2 2.237 !1
ASSI {848} (( resid 93 and name HG2 )) (( resid 93 and name HB1 )) 2.437 0.6365 0.6365 peak 17280 weight 1.00000E+00 volume 5.44088E+06 ppm1 2.238 ppm2 1.971
ASSI {849} (( resid 93 and name HG1 )) (( resid 93 and name HB2 )) 2.397 0.597 0.597 peak 17281 weight 1.00000E+00 volume 6.28401E+06 ppm1 2.283 ppm2 1.776
ASSI {850} (( resid 93 and name HG2 )) (( resid 93 and name HB2 )) 2.511 0.7115 0.7115 peak 17282 weight 1.00000E+00 volume 4.17157E+06 ppm1 2.238 ppm2 1.772
ASSI {851} (( resid 95 and name HB1 )) (( resid 93 and name HG2 )) 2.941 1.241 3.061 peak 17283 weight 1.00000E+00 volume 9.14688E+05 ppm1 2.229 ppm2 1.555 !1
ASSI {852} ( resid 94 and name HD# ) (( resid 93 and name HG1 )) 3.671 1.971 3.322 peak 17293 weight 1.00000E+00 volume 3.02845E+05 ppm1 2.288 ppm2 6.645 !2
ASSI {853} ( resid 94 and name HE# ) (( resid 94 and name HB1 )) 3.552 1.752 1.752 peak 17644 weight 1.00000E+00 volume 3.87012E+05 ppm1 2.766 ppm2 6.843
ASSI {854} (( resid 94 and name HB2 )) ( resid 96 and name HG2#) 3.91 2.21 3.07 peak 18111 weight 1.00000E+00 volume 2.84669E+05 ppm1 -0.443 ppm2 2.728 !1
ASSI {855} (( resid 94 and name HB2 )) ( resid 95 and name HG# ) 3.312 1.612 4.432 peak 22722 weight 1.00000E+00 volume 3.38153E+05 ppm1 1.267 ppm2 2.736 !2
ASSI {856} (( resid 95 and name HD2 )) (( resid 96 and name HG12)) 2.555 0.855 3.536 peak 12527 weight 1.00000E+00 volume 3.38461E+06 ppm1 1.526 ppm2 0.895 !3
ASSI {857} (( resid 95 and name HB2 )) ( resid 95 and name HG# ) 2.819 1.019 1.019 peak 15336 weight 1.00000E+00 volume 1.36695E+06 ppm1 2.074 ppm2 1.267
ASSI {858} (( resid 95 and name HB1 )) ( resid 95 and name HG# ) 2.803 1.003 1.003 peak 15337 weight 1.00000E+00 volume 1.42585E+06 ppm1 1.555 ppm2 1.262
ASSI {859} ( resid 95 and name HG# ) (( resid 97 and name HG1 )) 3.395 1.595 1.595 peak 16005 weight 1.00000E+00 volume 2.68266E+05 ppm1 2.198 ppm2 1.273
ASSI {860} ( resid 95 and name HG# ) (( resid 97 and name HG2 )) 3.39 1.69 2.8 peak 16006 weight 1.00000E+00 volume 2.66470E+05 ppm1 2.160 ppm2 1.271 !1
ASSI {861} ( resid 96 and name HG2#) ( resid 95 and name HG# ) 4.441 2.64 2.64 peak 16183 weight 1.00000E+00 volume 9.64634E+04 ppm1 1.269 ppm2 -0.445
ASSI {862} ( resid 95 and name HG# ) (( resid 97 and name HE22)) 3.822 2.122 3.652 peak 16194 weight 1.00000E+00 volume 1.12802E+05 ppm1 1.269 ppm2 6.406 !2
ASSI {863} (( resid 95 and name HD2 )) (( resid 95 and name HE1 )) 2.554 0.754 0.754 peak 17060 weight 1.00000E+00 volume 3.49794E+06 ppm1 2.757 ppm2 1.522
ASSI {864} (( resid 95 and name HE1 )) ( resid 95 and name HG# ) 2.752 0.952 0.952 peak 17061 weight 1.00000E+00 volume 1.72682E+06 ppm1 2.754 ppm2 1.259
ASSI {865} (( resid 96 and name HG12)) (( resid 96 and name HB )) 3.067 1.367 2.237 peak 11270 weight 1.00000E+00 volume 6.36814E+05 ppm1 0.897 ppm2 0.066 !1
ASSI {866} (( resid 96 and name HG12)) ( resid 96 and name HG2#) 3.735 2.035 2.965 peak 11274 weight 1.00000E+00 volume 3.90356E+05 ppm1 0.899 ppm2 -0.432 !1
ASSI {867} (( resid 96 and name HG11)) ( resid 96 and name HG2#) 3.68 1.88 1.88 peak 11275 weight 1.00000E+00 volume 4.51384E+05 ppm1 0.154 ppm2 -0.435
ASSI {868} (( resid 96 and name HG12)) ( resid 98 and name HG2#) 4.029 2.229 2.229 peak 11281 weight 1.00000E+00 volume 2.18830E+05 ppm1 0.895 ppm2 0.396
ASSI {869} (( resid 96 and name HG11)) (( resid 96 and name HG12)) 2.962 1.162 1.162 peak 11283 weight 1.00000E+00 volume 9.24358E+05 ppm1 0.149 ppm2 0.896
ASSI {870} ( resid 98 and name HD1#) ( resid 96 and name HG2#) 4.415 2.615 2.615 peak 17963 weight 1.00000E+00 volume 3.45030E+05 ppm1 0.297 ppm2 -0.432
ASSI {871} ( resid 96 and name HD1#) ( resid 96 and name HG2#) 3.118 1.318 1.318 peak 18096 weight 1.00000E+00 volume 5.47064E+06 ppm1 -0.443 ppm2 -0.573
ASSI {872} ( resid 96 and name HG2#) (( resid 96 and name HB )) 2.989 1.188 1.188 peak 18100 weight 1.00000E+00 volume 2.63832E+06 ppm1 -0.443 ppm2 0.059
ASSI {873} ( resid 98 and name HG2#) ( resid 96 and name HG2#) 3.66 1.86 1.86 peak 20370 weight 1.00000E+00 volume 1.47716E+06 ppm1 0.416 ppm2 -0.431
ASSI {874} (( resid 98 and name HG11)) (( resid 97 and name HB1 )) 2.877 1.177 2.407 peak 12722 weight 1.00000E+00 volume 1.08369E+06 ppm1 1.506 ppm2 0.722 !1
ASSI {875} (( resid 97 and name HB1 )) (( resid 97 and name HG2 )) 2.952 1.152 1.152 peak 15248 weight 1.00000E+00 volume 8.85404E+05 ppm1 1.486 ppm2 2.152
ASSI {876} (( resid 97 and name HE21)) (( resid 97 and name HG1 )) 3.237 1.437 1.437 peak 16018 weight 1.00000E+00 volume 3.88299E+05 ppm1 2.195 ppm2 7.898
ASSI {877} (( resid 97 and name HE21)) (( resid 97 and name HG2 )) 3.258 1.458 1.458 peak 16019 weight 1.00000E+00 volume 3.80460E+05 ppm1 2.157 ppm2 7.900
ASSI {878} (( resid 98 and name HG11)) ( resid 98 and name HD1#) 3.04 1.24 1.24 peak 17932 weight 1.00000E+00 volume 2.22190E+06 ppm1 0.291 ppm2 0.724
ASSI {879} (( resid 98 and name HG12)) ( resid 98 and name HD1#) 2.989 1.189 1.189 peak 17936 weight 1.00000E+00 volume 2.64214E+06 ppm1 0.296 ppm2 1.369
ASSI {880} (( resid 98 and name HG12)) ( resid 98 and name HG2#) 3.159 1.359 1.359 peak 20373 weight 1.00000E+00 volume 1.65797E+06 ppm1 0.412 ppm2 1.364
ASSI {881} ( resid 98 and name HG2#) ( resid 99 and name HB# ) 4.248 2.448 2.448 peak 20382 weight 1.00000E+00 volume 1.62915E+05 ppm1 0.409 ppm2 3.383
ASSI {882} (( resid 98 and name HG12)) (( resid 98 and name HB )) 2.751 0.951 0.951 peak 20976 weight 1.00000E+00 volume 1.61489E+06 ppm1 1.694 ppm2 1.359
ASSI {883} ( resid 98 and name HG2#) (( resid 98 and name HB )) 3.064 1.264 1.264 peak 20980 weight 1.00000E+00 volume 2.03569E+06 ppm1 1.691 ppm2 0.391
ASSI {884} (( resid 106 and name HA1 )) (( resid 100 and name HG1 )) 3.253 1.553 2.113 peak 11054 weight 1.00000E+00 volume 3.84816E+05 ppm1 3.852 ppm2 2.688 !1
ASSI {885} ( resid 124 and name HE# ) (( resid 100 and name HB1 )) 2.878 1.078 1.078 peak 11701 weight 1.00000E+00 volume 3.97082E+06 ppm1 2.026 ppm2 2.305
ASSI {886} ( resid 124 and name HE# ) (( resid 100 and name HG1 )) 3.048 1.248 1.248 peak 11704 weight 1.00000E+00 volume 2.31572E+06 ppm1 2.022 ppm2 2.696
ASSI {887} (( resid 105 and name HB1 )) (( resid 100 and name HB1 )) 3.413 1.713 3.114 peak 13084 weight 1.00000E+00 volume 2.64250E+05 ppm1 3.780 ppm2 2.311 !2
ASSI {888} (( resid 105 and name HB2 )) (( resid 100 and name HB1 )) 3.259 1.559 3.709 peak 13085 weight 1.00000E+00 volume 4.06052E+05 ppm1 3.749 ppm2 2.310 !2
ASSI {889} (( resid 101 and name HG1 )) (( resid 100 and name HG2 )) 2.978 1.178 1.178 peak 14687 weight 1.00000E+00 volume 8.48181E+05 ppm1 2.351 ppm2 1.182
ASSI {890} (( resid 106 and name HA2 )) (( resid 100 and name HG2 )) 3.314 1.614 2.294 peak 14691 weight 1.00000E+00 volume 3.44848E+05 ppm1 2.340 ppm2 4.103 !1
ASSI {891} (( resid 100 and name HG1 )) (( resid 107 and name HB1 )) 3.396 1.596 1.596 peak 16170 weight 1.00000E+00 volume 2.92905E+05 ppm1 1.858 ppm2 2.696
ASSI {892} (( resid 100 and name HG1 )) (( resid 101 and name HB1 )) 3.481 1.781 3.491 peak 17102 weight 1.00000E+00 volume 2.30699E+05 ppm1 1.795 ppm2 2.713 !2
ASSI {893} (( resid 100 and name HB1 )) (( resid 100 and name HB2 )) 2.337 0.5365 0.5365 peak 17220 weight 1.00000E+00 volume 7.34750E+06 ppm1 2.462 ppm2 2.319
ASSI {894} ( resid 124 and name HE# ) (( resid 100 and name HB2 )) 2.826 1.026 1.026 peak 17222 weight 1.00000E+00 volume 3.69025E+06 ppm1 2.456 ppm2 2.040
ASSI {895} (( resid 107 and name HG2 )) (( resid 100 and name HB2 )) 2.828 1.028 1.028 peak 17226 weight 1.00000E+00 volume 1.24999E+06 ppm1 2.459 ppm2 1.870
OR {895} (( resid 107 and name HB1 )) (( resid 100 and name HB2 ))
ASSI {896} (( resid 101 and name HG1 )) (( resid 100 and name HB1 )) 3.07 1.27 1.27 peak 17229 weight 1.00000E+00 volume 6.25012E+05 ppm1 2.309 ppm2 1.174
ASSI {897} (( resid 100 and name HB2 )) ( resid 99 and name HB# ) 4.346 2.646 3.186 peak 17231 weight 1.00000E+00 volume 2.92683E+04 ppm1 2.454 ppm2 3.391 !1
ASSI {898} (( resid 106 and name HA2 )) (( resid 100 and name HB1 )) 3.018 1.217 1.217 peak 17237 weight 1.00000E+00 volume 7.35105E+05 ppm1 2.309 ppm2 4.108
ASSI {899} ( resid 109 and name HD# ) (( resid 100 and name HB2 )) 3.699 1.898 1.898 peak 17246 weight 1.00000E+00 volume 2.69756E+05 ppm1 2.447 ppm2 6.985
ASSI {900} (( resid 100 and name HG2 )) (( resid 101 and name HD1 )) 2.906 1.206 2.736 peak 17859 weight 1.00000E+00 volume 1.01562E+06 ppm1 2.338 ppm2 1.638 !2
ASSI {901} (( resid 100 and name HG1 )) (( resid 101 and name HD2 )) 3.022 1.322 3.942 peak 18948 weight 1.00000E+00 volume 7.14401E+05 ppm1 2.693 ppm2 1.461 !2
ASSI {902} (( resid 101 and name HG1 )) (( resid 100 and name HG1 )) 3.09 1.39 2.289 peak 18949 weight 1.00000E+00 volume 6.12083E+05 ppm1 2.693 ppm2 1.180 !1
ASSI {903} (( resid 100 and name HG1 )) ( resid 101 and name HE# ) 3.132 1.432 2.112 peak 18953 weight 1.00000E+00 volume 5.24510E+05 ppm1 2.696 ppm2 2.893 !1
ASSI {904} (( resid 106 and name HA2 )) (( resid 100 and name HG1 )) 3.424 1.724 3.334 peak 18958 weight 1.00000E+00 volume 2.65631E+05 ppm1 2.695 ppm2 4.099 !2
ASSI {905} (( resid 102 and name HA1 )) (( resid 100 and name HB1 )) 3.02 1.32 5.88 peak 22255 weight 1.00000E+00 volume 6.81150E+05 ppm1 3.847 ppm2 2.293 !2
ASSI {906} (( resid 100 and name HG1 )) (( resid 100 and name HB1 )) 2.86 1.06 1.06 peak 23050 weight 1.00000E+00 volume 1.22104E+06 ppm1 2.304 ppm2 2.674
ASSI {907} (( resid 124 and name HB1 )) (( resid 100 and name HG1 )) 2.787 1.087 2.337 peak 23629 weight 1.00000E+00 volume 1.46550E+06 ppm1 2.690 ppm2 2.182 !2
ASSI {908} (( resid 101 and name HG2 )) (( resid 101 and name HD1 )) 2.521 0.721 0.721 peak 10504 weight 1.00000E+00 volume 3.75341E+06 ppm1 1.620 ppm2 1.294
ASSI {909} (( resid 101 and name HD1 )) ( resid 101 and name HE# ) 2.437 0.6365 0.6365 peak 10509 weight 1.00000E+00 volume 5.48169E+06 ppm1 1.621 ppm2 2.911
ASSI {910} (( resid 101 and name HD1 )) (( resid 105 and name HB2 )) 3.217 1.417 1.417 peak 10514 weight 1.00000E+00 volume 4.33750E+05 ppm1 1.624 ppm2 3.749
ASSI {911} (( resid 101 and name HG2 )) (( resid 106 and name HA2 )) 3.429 1.629 1.629 peak 11070 weight 1.00000E+00 volume 2.59421E+05 ppm1 4.099 ppm2 1.284
ASSI {912} (( resid 101 and name HG2 )) (( resid 106 and name HA1 )) 3.209 1.409 1.409 peak 11071 weight 1.00000E+00 volume 4.41739E+05 ppm1 3.841 ppm2 1.284
ASSI {913} (( resid 101 and name HG1 )) (( resid 106 and name HA2 )) 3.314 1.514 1.514 peak 11073 weight 1.00000E+00 volume 3.38564E+05 ppm1 4.100 ppm2 1.181
ASSI {914} (( resid 101 and name HB1 )) ( resid 101 and name HE# ) 2.75 1.05 1.57 peak 12156 weight 1.00000E+00 volume 1.77749E+06 ppm1 2.909 ppm2 1.796 !1
ASSI {915} (( resid 101 and name HD2 )) ( resid 101 and name HE# ) 2.418 0.718 1.389 peak 12158 weight 1.00000E+00 volume 5.88358E+06 ppm1 2.910 ppm2 1.462 !1
ASSI {916} (( resid 101 and name HG2 )) ( resid 101 and name HE# ) 2.541 0.7405 0.7405 peak 12159 weight 1.00000E+00 volume 3.60613E+06 ppm1 2.911 ppm2 1.282
ASSI {917} (( resid 106 and name HA2 )) ( resid 101 and name HE# ) 3.086 1.286 1.286 peak 12167 weight 1.00000E+00 volume 6.64149E+05 ppm1 2.908 ppm2 4.110
ASSI {918} (( resid 101 and name HG2 )) (( resid 101 and name HB1 )) 2.815 1.015 1.015 peak 12175 weight 1.00000E+00 volume 1.41508E+06 ppm1 1.288 ppm2 1.790
ASSI {919} (( resid 101 and name HG1 )) (( resid 101 and name HB1 )) 3.068 1.368 2.128 peak 12176 weight 1.00000E+00 volume 6.43054E+05 ppm1 1.181 ppm2 1.796 !1
ASSI {920} (( resid 101 and name HG1 )) (( resid 101 and name HD1 )) 3.021 1.22 1.22 peak 12177 weight 1.00000E+00 volume 7.16620E+05 ppm1 1.177 ppm2 1.619
ASSI {921} (( resid 101 and name HG1 )) (( resid 101 and name HD2 )) 2.763 0.963 0.963 peak 12178 weight 1.00000E+00 volume 1.55320E+06 ppm1 1.182 ppm2 1.479
OR {921} (( resid 101 and name HG1 )) (( resid 101 and name HB2 ))
ASSI {922} (( resid 101 and name HG1 )) (( resid 128 and name HB1 )) 3.258 1.558 3.558 peak 12180 weight 1.00000E+00 volume 4.42219E+05 ppm1 1.176 ppm2 2.432 !2
ASSI {923} (( resid 101 and name HG1 )) ( resid 101 and name HE# ) 2.989 1.189 1.189 peak 12186 weight 1.00000E+00 volume 8.20290E+05 ppm1 1.178 ppm2 2.910
ASSI {924} (( resid 101 and name HG2 )) (( resid 104 and name HB2 )) 2.889 1.189 7.409 peak 13015 weight 1.00000E+00 volume 1.06836E+06 ppm1 2.075 ppm2 1.271 !2
ASSI {925} ( resid 101 and name HE# ) (( resid 105 and name HB2 )) 3.148 1.448 2.378 peak 13077 weight 1.00000E+00 volume 5.33245E+05 ppm1 3.751 ppm2 2.920 !1
ASSI {926} ( resid 101 and name HE# ) (( resid 105 and name HB1 )) 3.165 1.365 1.365 peak 13078 weight 1.00000E+00 volume 5.12325E+05 ppm1 3.779 ppm2 2.918
ASSI {927} (( resid 101 and name HB1 )) (( resid 105 and name HB1 )) 2.856 1.156 1.606 peak 13090 weight 1.00000E+00 volume 1.25606E+06 ppm1 3.777 ppm2 1.793 !1
ASSI {928} (( resid 101 and name HB1 )) (( resid 105 and name HB2 )) 2.843 1.043 1.043 peak 13091 weight 1.00000E+00 volume 1.27203E+06 ppm1 3.752 ppm2 1.793
ASSI {929} (( resid 101 and name HB2 )) (( resid 105 and name HB1 )) 2.674 0.874 0.874 peak 13094 weight 1.00000E+00 volume 2.21333E+06 ppm1 3.778 ppm2 1.490
ASSI {930} (( resid 101 and name HD2 )) (( resid 105 and name HB2 )) 2.671 0.8705 0.8705 peak 13096 weight 1.00000E+00 volume 2.26426E+06 ppm1 3.750 ppm2 1.459
ASSI {931} (( resid 101 and name HB2 )) (( resid 105 and name HB2 )) 2.663 0.8635 0.8635 peak 13097 weight 1.00000E+00 volume 2.27560E+06 ppm1 3.752 ppm2 1.489
ASSI {932} (( resid 101 and name HG2 )) (( resid 105 and name HB1 )) 3.103 1.403 2.083 peak 13098 weight 1.00000E+00 volume 6.07703E+05 ppm1 3.778 ppm2 1.280 !1
ASSI {933} (( resid 101 and name HG2 )) (( resid 105 and name HB2 )) 3.012 1.312 2.102 peak 13099 weight 1.00000E+00 volume 7.95083E+05 ppm1 3.745 ppm2 1.281 !1
ASSI {934} (( resid 102 and name HA1 )) (( resid 101 and name HB1 )) 2.992 1.292 2.162 peak 14812 weight 1.00000E+00 volume 7.63104E+05 ppm1 3.850 ppm2 1.796 !1
ASSI {935} (( resid 101 and name HB1 )) (( resid 101 and name HB2 )) 2.708 0.9085 0.9085 peak 17098 weight 1.00000E+00 volume 1.94833E+06 ppm1 1.492 ppm2 1.781
ASSI {936} (( resid 101 and name HB2 )) ( resid 101 and name HE# ) 3.397 1.597 1.597 peak 17104 weight 1.00000E+00 volume 2.86752E+05 ppm1 1.475 ppm2 2.918
ASSI {937} (( resid 101 and name HG1 )) ( resid 98 and name HG2#) 3.457 1.757 4.447 peak 20374 weight 1.00000E+00 volume 7.74735E+05 ppm1 0.413 ppm2 1.177 !3
ASSI {938} (( resid 106 and name HA2 )) (( resid 101 and name HD2 )) 3.274 1.474 1.474 peak 21000 weight 1.00000E+00 volume 3.89762E+05 ppm1 1.464 ppm2 4.102
ASSI {939} (( resid 101 and name HD2 )) (( resid 105 and name HB1 )) 2.663 0.8635 0.8635 peak 21768 weight 1.00000E+00 volume 2.28302E+06 ppm1 3.778 ppm2 1.454
ASSI {940} (( resid 102 and name HA1 )) (( resid 104 and name HB2 )) 3.428 1.728 4.578 peak 13029 weight 1.00000E+00 volume 2.51721E+05 ppm1 2.078 ppm2 3.827 !2
ASSI {941} (( resid 102 and name HA2 )) (( resid 128 and name HB1 )) 3.292 1.492 1.492 peak 14811 weight 1.00000E+00 volume 3.56875E+05 ppm1 3.784 ppm2 2.431
ASSI {942} (( resid 102 and name HA1 )) (( resid 159 and name HB2 )) 3.059 1.359 3.519 peak 14813 weight 1.00000E+00 volume 6.42701E+05 ppm1 3.852 ppm2 1.941 !3
ASSI {943} (( resid 102 and name HA2 )) ( resid 161 and name HD1#) 3.837 2.137 4.067 peak 14819 weight 1.00000E+00 volume 2.97392E+05 ppm1 3.780 ppm2 0.754 !1
ASSI {944} (( resid 102 and name HA1 )) ( resid 161 and name HD1#) 3.837 2.137 3.667 peak 14820 weight 1.00000E+00 volume 3.07053E+05 ppm1 3.842 ppm2 0.751 !2
ASSI {945} (( resid 104 and name HB1 )) (( resid 103 and name HB2 )) 3.333 1.633 4.363 peak 13021 weight 1.00000E+00 volume 3.25640E+05 ppm1 2.949 ppm2 2.382 !2
ASSI {946} (( resid 104 and name HB1 )) (( resid 103 and name HB1 )) 3.086 1.386 4.596 peak 13022 weight 1.00000E+00 volume 6.12404E+05 ppm1 2.945 ppm2 2.569 !3
ASSI {947} (( resid 103 and name HB2 )) (( resid 105 and name HB2 )) 3.288 1.588 2.098 peak 13083 weight 1.00000E+00 volume 3.79917E+05 ppm1 3.748 ppm2 2.405 !1
ASSI {948} (( resid 103 and name HB1 )) ( resid 158 and name HD# ) 3.037 1.337 4.027 peak 14716 weight 1.00000E+00 volume 6.66741E+05 ppm1 3.145 ppm2 2.585 !4
ASSI {949} (( resid 103 and name HB1 )) (( resid 103 and name HB2 )) 2.314 0.514 0.514 peak 19445 weight 1.00000E+00 volume 8.78846E+06 ppm1 2.599 ppm2 2.394
ASSI {950} ( resid 127 and name HG2#) ( resid 104 and name HD# ) 3.386 1.686 3.867 peak 10752 weight 1.00000E+00 volume 1.83103E+06 ppm1 1.005 ppm2 6.593 !3
ASSI {951} ( resid 104 and name HD# ) (( resid 129 and name HB1 )) 3.942 2.242 2.923 peak 11507 weight 1.00000E+00 volume 1.73376E+05 ppm1 4.505 ppm2 6.597 !1
ASSI {952} ( resid 104 and name HD# ) (( resid 129 and name HB2 )) 3.756 2.056 2.597 peak 11509 weight 1.00000E+00 volume 2.49751E+05 ppm1 4.297 ppm2 6.589 !1
ASSI {953} (( resid 129 and name HB2 )) ( resid 104 and name HE# ) 3.584 1.784 1.784 peak 11511 weight 1.00000E+00 volume 3.64816E+05 ppm1 4.291 ppm2 7.228
ASSI {954} (( resid 104 and name HB1 )) (( resid 158 and name HB2 )) 2.77 1.07 4.49 peak 13010 weight 1.00000E+00 volume 1.51668E+06 ppm1 2.951 ppm2 1.968 !4
ASSI {955} (( resid 104 and name HB2 )) (( resid 158 and name HB2 )) 2.486 0.786 3.956 peak 13011 weight 1.00000E+00 volume 3.83556E+06 ppm1 2.078 ppm2 1.968 !3
ASSI {956} ( resid 131 and name HG# ) (( resid 104 and name HB2 )) 2.675 0.975 2.545 peak 13014 weight 1.00000E+00 volume 2.10618E+06 ppm1 2.073 ppm2 1.540 !2
ASSI {957} ( resid 133 and name HD# ) (( resid 104 and name HB2 )) 3.644 1.944 6.005 peak 13018 weight 1.00000E+00 volume 4.50475E+05 ppm1 2.078 ppm2 0.750 !3
ASSI {958} (( resid 104 and name HB1 )) (( resid 104 and name HB2 )) 2.664 0.964 1.895 peak 13024 weight 1.00000E+00 volume 2.29112E+06 ppm1 2.072 ppm2 2.942 !1
ASSI {959} (( resid 104 and name HB2 )) (( resid 129 and name HB1 )) 3.573 1.873 3.193 peak 13030 weight 1.00000E+00 volume 1.84702E+05 ppm1 2.075 ppm2 4.491 !2
ASSI {960} ( resid 104 and name HD# ) (( resid 104 and name HB2 )) 3.231 1.431 1.431 peak 13039 weight 1.00000E+00 volume 8.56709E+05 ppm1 2.075 ppm2 6.595
ASSI {961} (( resid 104 and name HB2 )) ( resid 104 and name HE# ) 3.488 1.688 1.688 peak 13042 weight 1.00000E+00 volume 4.38221E+05 ppm1 2.074 ppm2 7.217
ASSI {962} ( resid 104 and name HD# ) ( resid 158 and name HD# ) 3.184 1.484 2.994 peak 14728 weight 1.00000E+00 volume 9.33692E+05 ppm1 3.141 ppm2 6.610 !3
ASSI {963} ( resid 104 and name HE# ) ( resid 158 and name HD# ) 3.375 1.575 1.575 peak 14729 weight 1.00000E+00 volume 5.77774E+05 ppm1 3.140 ppm2 7.219
ASSI {964} (( resid 158 and name HB1 )) ( resid 104 and name HE# ) 4.138 2.337 2.337 peak 16983 weight 1.00000E+00 volume 1.08241E+05 ppm1 1.634 ppm2 7.215
ASSI {965} (( resid 104 and name HB1 )) (( resid 156 and name HG1 )) 3.446 1.746 4.396 peak 18649 weight 1.00000E+00 volume 2.65184E+05 ppm1 2.445 ppm2 2.938 !3
ASSI {966} (( resid 104 and name HB1 )) (( resid 156 and name HG2 )) 3.463 1.763 4.543 peak 18650 weight 1.00000E+00 volume 2.26335E+05 ppm1 2.055 ppm2 2.938 !2
ASSI {967} (( resid 156 and name HG1 )) (( resid 104 and name HZ )) 3.03 1.33 1.78 peak 18654 weight 1.00000E+00 volume 7.33592E+05 ppm1 2.449 ppm2 6.888 !1
ASSI {968} (( resid 156 and name HG2 )) (( resid 104 and name HZ )) 3.221 1.521 2.481 peak 18655 weight 1.00000E+00 volume 4.27270E+05 ppm1 2.037 ppm2 6.888 !1
ASSI {969} ( resid 98 and name HG2#) ( resid 104 and name HE# ) 3.636 1.936 4.196 peak 20396 weight 1.00000E+00 volume 1.03557E+06 ppm1 0.409 ppm2 7.231 !3
ASSI {970} (( resid 106 and name HA2 )) (( resid 105 and name HB1 )) 2.963 1.163 1.163 peak 13071 weight 1.00000E+00 volume 6.10432E+05 ppm1 3.776 ppm2 4.108
ASSI {971} (( resid 106 and name HA2 )) (( resid 105 and name HB2 )) 3.109 1.409 3.308 peak 13072 weight 1.00000E+00 volume 4.60545E+05 ppm1 3.749 ppm2 4.107 !2
ASSI {972} (( resid 97 and name HB1 )) (( resid 107 and name HG1 )) 3.625 1.925 5.405 peak 12731 weight 1.00000E+00 volume 1.53153E+05 ppm1 1.497 ppm2 2.344 !1
ASSI {973} (( resid 107 and name HG2 )) (( resid 124 and name HG2 )) 3.03 1.33 2.74 peak 15603 weight 1.00000E+00 volume 7.80490E+05 ppm1 1.849 ppm2 2.549 !2
ASSI {974} ( resid 124 and name HE# ) (( resid 107 and name HB1 )) 2.738 1.038 1.538 peak 16166 weight 1.00000E+00 volume 5.43315E+06 ppm1 1.858 ppm2 2.033 !1
ASSI {975} (( resid 107 and name HG1 )) (( resid 107 and name HG2 )) 2.193 0.393 0.393 peak 17399 weight 1.00000E+00 volume 1.54808E+07 ppm1 2.358 ppm2 1.847
OR {975} (( resid 107 and name HG1 )) (( resid 107 and name HB1 ))
ASSI {976} ( resid 124 and name HE# ) (( resid 107 and name HG1 )) 2.719 0.9185 0.9185 peak 17401 weight 1.00000E+00 volume 5.85721E+06 ppm1 2.355 ppm2 2.041
ASSI {977} (( resid 108 and name HG1 )) ( resid 108 and name HB# ) 2.405 0.6055 0.6055 peak 13351 weight 1.00000E+00 volume 5.87256E+06 ppm1 1.525 ppm2 1.461
ASSI {978} ( resid 108 and name HB# ) (( resid 98 and name HG11)) 3.168 1.468 4.088 peak 13353 weight 1.00000E+00 volume 4.97560E+05 ppm1 1.529 ppm2 0.736 !2
ASSI {979} ( resid 108 and name HB# ) ( resid 99 and name HB# ) 3.751 1.951 1.951 peak 13357 weight 1.00000E+00 volume 1.28498E+05 ppm1 1.516 ppm2 3.380
ASSI {980} ( resid 108 and name HE# ) (( resid 110 and name HB2 )) 2.534 0.834 2.545 peak 15717 weight 1.00000E+00 volume 1.41447E+07 ppm1 1.785 ppm2 1.904 !2
ASSI {981} ( resid 108 and name HE# ) (( resid 97 and name HG1 )) 3.045 1.345 2.164 peak 15718 weight 1.00000E+00 volume 2.46953E+06 ppm1 1.785 ppm2 2.213 !1
ASSI {982} ( resid 108 and name HE# ) (( resid 97 and name HE21)) 3.162 1.462 2.322 peak 15729 weight 1.00000E+00 volume 1.68671E+06 ppm1 1.787 ppm2 7.897 !1
ASSI {983} (( resid 108 and name HG1 )) (( resid 108 and name HG2 )) 2.325 0.5255 0.5255 peak 15898 weight 1.00000E+00 volume 8.11335E+06 ppm1 1.455 ppm2 1.406
ASSI {984} (( resid 108 and name HG2 )) ( resid 108 and name HE# ) 3.095 1.395 2.285 peak 15900 weight 1.00000E+00 volume 1.99596E+06 ppm1 1.404 ppm2 1.780 !1
ASSI {985} (( resid 108 and name HG1 )) ( resid 108 and name HE# ) 3.102 1.302 1.302 peak 15901 weight 1.00000E+00 volume 1.85993E+06 ppm1 1.463 ppm2 1.773
ASSI {986} (( resid 108 and name HG2 )) (( resid 97 and name HG2 )) 3.334 1.634 2.494 peak 15904 weight 1.00000E+00 volume 3.13652E+05 ppm1 1.415 ppm2 2.148 !1
ASSI {987} (( resid 108 and name HG1 )) (( resid 97 and name HG2 )) 3.236 1.536 1.996 peak 15905 weight 1.00000E+00 volume 3.83513E+05 ppm1 1.457 ppm2 2.152 !1
ASSI {988} ( resid 108 and name HE# ) ( resid 96 and name HG2#) 4.801 3.001 3.001 peak 18106 weight 1.00000E+00 volume 1.96842E+05 ppm1 -0.438 ppm2 1.796
ASSI {989} ( resid 124 and name HE# ) ( resid 109 and name HD# ) 3.053 1.253 1.253 peak 11710 weight 1.00000E+00 volume 4.51695E+06 ppm1 2.026 ppm2 7.004
ASSI {990} (( resid 109 and name HB2 )) ( resid 98 and name HD1#) 3.747 1.947 1.947 peak 14208 weight 1.00000E+00 volume 3.85170E+05 ppm1 1.718 ppm2 0.303
ASSI {991} (( resid 109 and name HB1 )) (( resid 98 and name HG12)) 3.305 1.605 3.235 peak 19838 weight 1.00000E+00 volume 3.49650E+05 ppm1 2.599 ppm2 1.372 !2
ASSI {992} (( resid 109 and name HB1 )) (( resid 98 and name HG11)) 3.227 1.427 1.427 peak 19839 weight 1.00000E+00 volume 4.30389E+05 ppm1 2.608 ppm2 0.723
ASSI {993} (( resid 109 and name HB1 )) ( resid 98 and name HD1#) 3.774 1.974 1.974 peak 19840 weight 1.00000E+00 volume 3.67730E+05 ppm1 2.615 ppm2 0.307
ASSI {994} ( resid 124 and name HE# ) (( resid 109 and name HB1 )) 4.027 2.227 2.227 peak 19841 weight 1.00000E+00 volume 2.22863E+05 ppm1 2.613 ppm2 2.049
ASSI {995} (( resid 109 and name HB1 )) (( resid 111 and name HB )) 3.671 1.872 1.872 peak 19846 weight 1.00000E+00 volume 1.51543E+05 ppm1 2.601 ppm2 4.400
ASSI {996} (( resid 109 and name HB1 )) ( resid 122 and name HD# ) 3.907 2.107 2.107 peak 19855 weight 1.00000E+00 volume 1.79905E+05 ppm1 2.603 ppm2 6.582
ASSI {997} (( resid 109 and name HB1 )) (( resid 122 and name HZ )) 3.556 1.756 1.756 peak 19857 weight 1.00000E+00 volume 1.96436E+05 ppm1 2.604 ppm2 7.155
ASSI {998} (( resid 109 and name HB1 )) ( resid 122 and name HE# ) 3.763 1.962 1.962 peak 19858 weight 1.00000E+00 volume 2.49703E+05 ppm1 2.607 ppm2 7.329
ASSI {999} (( resid 109 and name HB2 )) (( resid 122 and name HZ )) 3.936 2.135 2.135 peak 19860 weight 1.00000E+00 volume 9.06737E+04 ppm1 1.714 ppm2 7.163
ASSI {1000} (( resid 110 and name HG2 )) (( resid 110 and name HB2 )) 2.701 0.901 0.901 peak 18898 weight 1.00000E+00 volume 2.00207E+06 ppm1 2.080 ppm2 1.904
ASSI {1001} (( resid 110 and name HG2 )) ( resid 97 and name HG# ) 2.881 1.181 1.761 peak 18899 weight 1.00000E+00 volume 1.11058E+06 ppm1 2.078 ppm2 2.176 !1
ASSI {1002} (( resid 110 and name HG1 )) (( resid 97 and name HG1 )) 2.91 1.21 3.22 peak 18900 weight 1.00000E+00 volume 9.92304E+05 ppm1 2.022 ppm2 2.179 !3
ASSI {1003} (( resid 110 and name HG2 )) ( resid 95 and name HG# ) 3.213 1.513 3.693 peak 18905 weight 1.00000E+00 volume 4.41374E+05 ppm1 2.081 ppm2 1.266 !2
ASSI {1004} (( resid 110 and name HG1 )) ( resid 95 and name HG# ) 3.152 1.452 4.032 peak 18906 weight 1.00000E+00 volume 5.27303E+05 ppm1 2.021 ppm2 1.275 !3
ASSI {1005} (( resid 96 and name HG12)) (( resid 110 and name HB2 )) 2.987 1.287 4.448 peak 20204 weight 1.00000E+00 volume 8.22383E+05 ppm1 1.915 ppm2 0.922 !3
ASSI {1006} (( resid 111 and name HB )) ( resid 112 and name HG2#) 3.913 2.113 2.113 peak 12821 weight 1.00000E+00 volume 2.82651E+05 ppm1 1.491 ppm2 4.400
ASSI {1007} (( resid 111 and name HB )) ( resid 122 and name HE# ) 3.36 1.56 1.56 peak 14093 weight 1.00000E+00 volume 6.46064E+05 ppm1 4.396 ppm2 7.326
ASSI {1008} (( resid 111 and name HB )) (( resid 113 and name HG1 )) 2.888 1.188 1.938 peak 14693 weight 1.00000E+00 volume 1.09638E+06 ppm1 2.345 ppm2 4.400 !1
ASSI {1009} ( resid 98 and name HG2#) (( resid 111 and name HB )) 3.986 2.286 4.646 peak 20388 weight 1.00000E+00 volume 2.51589E+05 ppm1 0.412 ppm2 4.397 !2
ASSI {1010} ( resid 111 and name HG2#) ( resid 127 and name HG2#) 4.093 2.393 3.822 peak 20836 weight 1.00000E+00 volume 6.04165E+05 ppm1 1.470 ppm2 1.010 !1
ASSI {1011} ( resid 111 and name HG2#) ( resid 127 and name HD1#) 3.943 2.243 3.923 peak 20838 weight 1.00000E+00 volume 8.37752E+05 ppm1 1.470 ppm2 0.325 !1
ASSI {1012} ( resid 111 and name HG2#) (( resid 96 and name HB )) 3.73 1.93 1.93 peak 20839 weight 1.00000E+00 volume 4.22349E+05 ppm1 1.467 ppm2 0.069
ASSI {1013} ( resid 111 and name HG2#) ( resid 96 and name HG2#) 3.122 1.322 1.322 peak 20840 weight 1.00000E+00 volume 5.62301E+06 ppm1 1.470 ppm2 -0.443
ASSI {1014} ( resid 111 and name HG2#) (( resid 113 and name HB2 )) 3.774 2.074 2.674 peak 20844 weight 1.00000E+00 volume 3.62196E+05 ppm1 1.474 ppm2 1.940 !1
ASSI {1015} ( resid 111 and name HG2#) (( resid 111 and name HB )) 2.897 1.197 1.797 peak 20847 weight 1.00000E+00 volume 3.56378E+06 ppm1 1.470 ppm2 4.394 !1
ASSI {1016} ( resid 111 and name HG2#) ( resid 139 and name HD# ) 4.845 3.145 3.934 peak 20853 weight 1.00000E+00 volume 1.16285E+05 ppm1 1.478 ppm2 6.194 !1
ASSI {1017} ( resid 111 and name HG2#) ( resid 145 and name HE# ) 4.404 2.704 4.524 peak 20854 weight 1.00000E+00 volume 2.26634E+05 ppm1 1.466 ppm2 6.721 !2
ASSI {1018} ( resid 111 and name HG2#) ( resid 122 and name HD# ) 4.297 2.597 3.357 peak 20855 weight 1.00000E+00 volume 2.78377E+05 ppm1 1.469 ppm2 6.555 !1
ASSI {1019} ( resid 111 and name HG2#) (( resid 137 and name HH2 )) 3.147 1.447 1.857 peak 20856 weight 1.00000E+00 volume 1.68299E+06 ppm1 1.464 ppm2 6.913 !1
ASSI {1020} ( resid 112 and name HG2#) (( resid 93 and name HG2 )) 3.548 1.848 3.148 peak 12814 weight 1.00000E+00 volume 6.54440E+05 ppm1 1.493 ppm2 2.251 !2
ASSI {1021} (( resid 95 and name HD1 )) ( resid 112 and name HG2#) 3.078 1.278 1.278 peak 12815 weight 1.00000E+00 volume 2.14454E+06 ppm1 1.495 ppm2 1.686
ASSI {1022} ( resid 96 and name HG2#) ( resid 112 and name HG2#) 4.321 2.52 2.52 peak 12817 weight 1.00000E+00 volume 4.17464E+05 ppm1 1.485 ppm2 -0.430
ASSI {1023} (( resid 95 and name HB2 )) (( resid 112 and name HB )) 3.103 1.303 1.303 peak 15365 weight 1.00000E+00 volume 5.93420E+05 ppm1 2.079 ppm2 4.959
ASSI {1024} (( resid 95 and name HB1 )) (( resid 112 and name HB )) 3.024 1.324 2.884 peak 15367 weight 1.00000E+00 volume 7.13554E+05 ppm1 1.556 ppm2 4.951 !2
ASSI {1025} (( resid 112 and name HB )) (( resid 113 and name HG2 )) 3.675 1.875 1.875 peak 20463 weight 1.00000E+00 volume 1.55059E+05 ppm1 4.961 ppm2 2.471
ASSI {1026} (( resid 93 and name HG1 )) (( resid 112 and name HB )) 3.547 1.847 2.617 peak 20464 weight 1.00000E+00 volume 1.99068E+05 ppm1 4.964 ppm2 2.300 !1
ASSI {1027} (( resid 112 and name HB )) ( resid 95 and name HG# ) 3.174 1.474 3.874 peak 20468 weight 1.00000E+00 volume 5.37884E+05 ppm1 4.953 ppm2 1.291 !2
ASSI {1028} ( resid 96 and name HG2#) (( resid 112 and name HB )) 4.202 2.402 2.402 peak 20470 weight 1.00000E+00 volume 1.70381E+05 ppm1 4.962 ppm2 -0.435
ASSI {1029} ( resid 112 and name HG2#) (( resid 112 and name HB )) 2.616 0.816 0.816 peak 21656 weight 1.00000E+00 volume 8.92136E+06 ppm1 1.493 ppm2 4.974
ASSI {1030} (( resid 113 and name HB1 )) ( resid 175 and name HD# ) 2.821 1.121 2.151 peak 11839 weight 1.00000E+00 volume 1.19953E+06 ppm1 2.808 ppm2 2.347 !1
OR {1030} ( resid 175 and name HD# ) (( resid 113 and name HG1 ))
ASSI {1031} (( resid 113 and name HB2 )) ( resid 175 and name HG# ) 3.654 1.954 3.414 peak 12582 weight 1.00000E+00 volume 1.68838E+05 ppm1 0.555 ppm2 1.956 !1
ASSI {1032} (( resid 113 and name HG1 )) (( resid 113 and name HG2 )) 2.167 0.467 1.617 peak 14681 weight 1.00000E+00 volume 1.78119E+07 ppm1 2.458 ppm2 2.333 !1
ASSI {1033} (( resid 113 and name HB2 )) (( resid 113 and name HG1 )) 2.415 0.615 0.615 peak 16077 weight 1.00000E+00 volume 5.77378E+06 ppm1 1.944 ppm2 2.335
ASSI {1034} (( resid 114 and name HB1 )) (( resid 114 and name HB2 )) 2.605 0.8045 0.8045 peak 11134 weight 1.00000E+00 volume 2.78120E+06 ppm1 3.310 ppm2 2.548
ASSI {1035} (( resid 174 and name HB1 )) (( resid 114 and name HB1 )) 3.2 1.4 1.4 peak 11138 weight 1.00000E+00 volume 4.43742E+05 ppm1 3.315 ppm2 1.733
ASSI {1036} (( resid 174 and name HB2 )) (( resid 114 and name HB1 )) 3.211 1.411 1.411 peak 11139 weight 1.00000E+00 volume 4.30785E+05 ppm1 3.315 ppm2 1.669
ASSI {1037} (( resid 174 and name HB2 )) (( resid 114 and name HB2 )) 3.164 1.364 1.364 peak 11140 weight 1.00000E+00 volume 4.94355E+05 ppm1 2.551 ppm2 1.667
ASSI {1038} (( resid 174 and name HB1 )) (( resid 114 and name HB2 )) 3.217 1.417 1.417 peak 11141 weight 1.00000E+00 volume 4.24391E+05 ppm1 2.549 ppm2 1.732
ASSI {1039} (( resid 115 and name HB2 )) (( resid 114 and name HB1 )) 3.599 1.899 2.609 peak 11143 weight 1.00000E+00 volume 1.72749E+05 ppm1 3.305 ppm2 1.018 !1
ASSI {1040} ( resid 96 and name HD1#) (( resid 114 and name HB2 )) 4.027 2.327 4.117 peak 11144 weight 1.00000E+00 volume 2.21766E+05 ppm1 2.550 ppm2 -0.567 !2
ASSI {1041} (( resid 114 and name HB1 )) (( resid 140 and name HB2 )) 3.112 1.412 6.492 peak 14347 weight 1.00000E+00 volume 5.73732E+05 ppm1 3.591 ppm2 3.296 !3
ASSI {1042} (( resid 116 and name HD2 )) (( resid 114 and name HB2 )) 3.514 1.814 2.374 peak 15191 weight 1.00000E+00 volume 2.30461E+05 ppm1 3.473 ppm2 2.537 !1
ASSI {1043} (( resid 115 and name HB2 )) (( resid 114 and name HB2 )) 3.577 1.877 2.527 peak 19304 weight 1.00000E+00 volume 1.75014E+05 ppm1 1.034 ppm2 2.543 !1
ASSI {1044} (( resid 116 and name HG2 )) (( resid 114 and name HB1 )) 3.682 1.982 5.182 peak 22408 weight 1.00000E+00 volume 1.55062E+05 ppm1 2.012 ppm2 3.292 !3
ASSI {1045} ( resid 118 and name HD1#) (( resid 115 and name HB2 )) 3.465 1.765 2.174 peak 19295 weight 1.00000E+00 volume 7.13459E+05 ppm1 1.038 ppm2 0.657 !1
ASSI {1046} (( resid 115 and name HB2 )) ( resid 98 and name HD1#) 4.177 2.377 2.377 peak 19297 weight 1.00000E+00 volume 1.63284E+05 ppm1 1.038 ppm2 0.310
ASSI {1047} (( resid 115 and name HB2 )) (( resid 174 and name HB1 )) 3.337 1.637 3.597 peak 19299 weight 1.00000E+00 volume 3.18611E+05 ppm1 1.040 ppm2 1.744 !1
ASSI {1048} (( resid 115 and name HB2 )) (( resid 116 and name HG2 )) 3.018 1.318 3.777 peak 19302 weight 1.00000E+00 volume 7.74451E+05 ppm1 1.033 ppm2 2.034 !2
ASSI {1049} (( resid 116 and name HD2 )) (( resid 115 and name HB2 )) 3.67 1.869 1.869 peak 19306 weight 1.00000E+00 volume 1.58079E+05 ppm1 1.033 ppm2 3.485
ASSI {1050} (( resid 116 and name HD2 )) (( resid 115 and name HB1 )) 3.676 1.876 1.876 peak 19307 weight 1.00000E+00 volume 1.49168E+05 ppm1 2.353 ppm2 3.471
ASSI {1051} (( resid 115 and name HB2 )) ( resid 122 and name HD# ) 3.841 2.041 2.041 peak 19319 weight 1.00000E+00 volume 2.18375E+05 ppm1 1.038 ppm2 6.559
ASSI {1052} ( resid 173 and name HD# ) (( resid 115 and name HB2 )) 3.514 1.714 1.714 peak 19321 weight 1.00000E+00 volume 4.32168E+05 ppm1 1.037 ppm2 6.999
ASSI {1053} (( resid 115 and name HB1 )) (( resid 121 and name HE21)) 3.333 1.633 2.863 peak 19322 weight 1.00000E+00 volume 3.27712E+05 ppm1 2.350 ppm2 7.018 !1
ASSI {1054} (( resid 127 and name HG11)) (( resid 115 and name HB1 )) 3.505 1.805 5.075 peak 23729 weight 1.00000E+00 volume 2.26078E+05 ppm1 2.345 ppm2 0.841 !3
ASSI {1055} ( resid 118 and name HD1#) (( resid 115 and name HB1 )) 4.179 2.379 2.379 peak 23732 weight 1.00000E+00 volume 1.66507E+05 ppm1 2.360 ppm2 0.664
ASSI {1056} (( resid 174 and name HB1 )) ( resid 116 and name HB# ) 2.401 0.701 4.641 peak 12673 weight 1.00000E+00 volume 5.87900E+06 ppm1 1.925 ppm2 1.709 !3
ASSI {1057} (( resid 121 and name HG2 )) ( resid 116 and name HB# ) 3.223 1.523 3.572 peak 12674 weight 1.00000E+00 volume 4.08886E+05 ppm1 1.914 ppm2 1.191 !2
ASSI {1058} ( resid 172 and name HB# ) ( resid 116 and name HB# ) 2.913 1.213 1.613 peak 12681 weight 1.00000E+00 volume 1.02993E+06 ppm1 1.918 ppm2 4.218 !1
ASSI {1059} (( resid 116 and name HG1 )) (( resid 116 and name HG2 )) 2.624 0.924 1.494 peak 15161 weight 1.00000E+00 volume 2.50492E+06 ppm1 1.898 ppm2 2.012 !1
ASSI {1060} (( resid 116 and name HD2 )) (( resid 116 and name HG1 )) 3.02 1.22 1.22 peak 15168 weight 1.00000E+00 volume 7.79595E+05 ppm1 1.894 ppm2 3.471
ASSI {1061} (( resid 116 and name HG1 )) ( resid 145 and name HD# ) 4.11 2.31 2.31 peak 15176 weight 1.00000E+00 volume 1.15356E+05 ppm1 1.900 ppm2 6.722
OR {1061} ( resid 145 and name HE# ) (( resid 116 and name HG1 ))
ASSI {1062} (( resid 116 and name HG2 )) ( resid 145 and name HD# ) 3.859 2.058 2.058 peak 15177 weight 1.00000E+00 volume 2.13665E+05 ppm1 2.007 ppm2 6.716
OR {1062} ( resid 145 and name HE# ) (( resid 116 and name HG2 ))
ASSI {1063} (( resid 116 and name HD2 )) (( resid 120 and name HG1 )) 3.55 1.85 3.76 peak 15194 weight 1.00000E+00 volume 2.12376E+05 ppm1 3.467 ppm2 2.217 !2
ASSI {1064} (( resid 116 and name HD2 )) (( resid 116 and name HG2 )) 2.792 0.9925 0.9925 peak 15195 weight 1.00000E+00 volume 1.52978E+06 ppm1 3.468 ppm2 2.021
ASSI {1065} (( resid 116 and name HD2 )) ( resid 145 and name HD# ) 3.804 2.005 2.005 peak 15222 weight 1.00000E+00 volume 2.47940E+05 ppm1 3.466 ppm2 6.720
OR {1065} (( resid 116 and name HD2 )) ( resid 145 and name HE# )
ASSI {1066} (( resid 116 and name HG2 )) (( resid 117 and name HB2 )) 3.174 1.474 2.284 peak 16685 weight 1.00000E+00 volume 5.05310E+05 ppm1 3.520 ppm2 2.003 !1
ASSI {1067} (( resid 116 and name HG1 )) (( resid 117 and name HB2 )) 2.859 1.159 2.318 peak 16686 weight 1.00000E+00 volume 1.24641E+06 ppm1 3.519 ppm2 1.895 !1
ASSI {1068} ( resid 118 and name HD1#) (( resid 116 and name HD2 )) 4.218 2.518 4.717 peak 17743 weight 1.00000E+00 volume 1.69374E+05 ppm1 0.640 ppm2 3.477 !2
ASSI {1069} (( resid 116 and name HD2 )) (( resid 121 and name HB2 )) 3.616 1.916 2.346 peak 20689 weight 1.00000E+00 volume 1.87948E+05 ppm1 0.881 ppm2 3.490 !1
ASSI {1070} (( resid 117 and name HB2 )) (( resid 121 and name HG1 )) 3.66 1.96 2.98 peak 12989 weight 1.00000E+00 volume 1.51047E+05 ppm1 1.536 ppm2 3.508 !1
ASSI {1071} (( resid 117 and name HB1 )) (( resid 117 and name HB2 )) 2.646 0.946 1.636 peak 14579 weight 1.00000E+00 volume 2.50947E+06 ppm1 3.969 ppm2 3.526 !1
ASSI {1072} (( resid 117 and name HB1 )) (( resid 119 and name HG2 )) 3.312 1.612 2.472 peak 14583 weight 1.00000E+00 volume 3.44631E+05 ppm1 3.961 ppm2 2.638 !2
ASSI {1073} (( resid 117 and name HB1 )) (( resid 143 and name HB2 )) 3.331 1.531 1.531 peak 14585 weight 1.00000E+00 volume 3.34781E+05 ppm1 3.970 ppm2 2.447
ASSI {1074} (( resid 117 and name HB1 )) (( resid 120 and name HB2 )) 2.849 1.05 1.05 peak 14588 weight 1.00000E+00 volume 1.26414E+06 ppm1 3.970 ppm2 1.857
ASSI {1075} (( resid 117 and name HB2 )) (( resid 120 and name HB2 )) 2.914 1.214 1.904 peak 15530 weight 1.00000E+00 volume 1.10281E+06 ppm1 1.845 ppm2 3.517 !1
ASSI {1076} (( resid 117 and name HB2 )) (( resid 120 and name HB1 )) 2.852 1.052 1.052 peak 15531 weight 1.00000E+00 volume 1.36986E+06 ppm1 1.949 ppm2 3.521
ASSI {1077} (( resid 117 and name HB2 )) (( resid 143 and name HB2 )) 3.381 1.581 1.581 peak 16683 weight 1.00000E+00 volume 3.19429E+05 ppm1 3.515 ppm2 2.433
ASSI {1078} (( resid 117 and name HB2 )) (( resid 120 and name HG1 )) 3.271 1.471 1.471 peak 16684 weight 1.00000E+00 volume 4.07876E+05 ppm1 3.516 ppm2 2.227
ASSI {1079} (( resid 117 and name HB2 )) (( resid 143 and name HB1 )) 2.883 1.183 2.563 peak 16687 weight 1.00000E+00 volume 1.17249E+06 ppm1 3.517 ppm2 1.821 !2
ASSI {1080} (( resid 121 and name HB1 )) (( resid 117 and name HB2 )) 3.75 1.95 1.95 peak 24236 weight 1.00000E+00 volume 1.28360E+05 ppm1 1.522 ppm2 3.503
ASSI {1081} ( resid 118 and name HD1#) ( resid 127 and name HG2#) 3.088 1.288 1.288 peak 10729 weight 1.00000E+00 volume 6.02620E+06 ppm1 1.008 ppm2 0.654
ASSI {1082} (( resid 118 and name HB )) ( resid 170 and name HG1#) 3.673 1.973 3.503 peak 10848 weight 1.00000E+00 volume 4.92186E+05 ppm1 0.473 ppm2 1.788 !3
ASSI {1083} ( resid 118 and name HD1#) ( resid 143 and name HG# ) 4.015 2.315 3.885 peak 11380 weight 1.00000E+00 volume 2.18456E+05 ppm1 2.047 ppm2 0.652 !2
ASSI {1084} ( resid 124 and name HE# ) ( resid 118 and name HD1#) 3.371 1.571 1.571 peak 11692 weight 1.00000E+00 volume 3.05494E+06 ppm1 2.023 ppm2 0.643
ASSI {1085} (( resid 171 and name HG2 )) ( resid 118 and name HD1#) 3.772 2.072 3.742 peak 12436 weight 1.00000E+00 volume 3.56519E+05 ppm1 2.336 ppm2 0.652 !2
ASSI {1086} (( resid 127 and name HG11)) (( resid 118 and name HG11)) 3.147 1.447 2.737 peak 13585 weight 1.00000E+00 volume 5.00917E+05 ppm1 1.044 ppm2 0.841 !2
ASSI {1087} ( resid 118 and name HD1#) (( resid 118 and name HG11)) 3.199 1.399 1.399 peak 13586 weight 1.00000E+00 volume 1.44909E+06 ppm1 1.045 ppm2 0.646
ASSI {1088} ( resid 118 and name HD1#) (( resid 118 and name HG12)) 2.901 1.201 1.901 peak 13587 weight 1.00000E+00 volume 3.12840E+06 ppm1 1.531 ppm2 0.647 !1
ASSI {1089} ( resid 170 and name HG1#) (( resid 118 and name HG11)) 4.048 2.348 3.828 peak 13588 weight 1.00000E+00 volume 2.14521E+05 ppm1 1.049 ppm2 0.462 !3
ASSI {1090} ( resid 170 and name HG1#) (( resid 118 and name HG12)) 3.961 2.261 4.001 peak 13589 weight 1.00000E+00 volume 2.54051E+05 ppm1 1.530 ppm2 0.477 !3
ASSI {1091} (( resid 118 and name HG11)) ( resid 98 and name HD1#) 4.026 2.226 2.226 peak 13590 weight 1.00000E+00 volume 2.12171E+05 ppm1 1.046 ppm2 0.302
ASSI {1092} (( resid 118 and name HG12)) ( resid 98 and name HD1#) 3.708 2.008 2.868 peak 13591 weight 1.00000E+00 volume 4.06367E+05 ppm1 1.530 ppm2 0.316 !1
ASSI {1093} (( resid 96 and name HG11)) (( resid 118 and name HG12)) 3.736 2.036 4.986 peak 13592 weight 1.00000E+00 volume 1.29654E+05 ppm1 1.528 ppm2 0.142 !3
ASSI {1094} (( resid 118 and name HG11)) (( resid 173 and name HB1 )) 3.617 1.917 2.477 peak 13601 weight 1.00000E+00 volume 1.81811E+05 ppm1 1.035 ppm2 3.494 !1
ASSI {1095} ( resid 172 and name HB# ) (( resid 118 and name HG12)) 3.183 1.483 2.452 peak 13607 weight 1.00000E+00 volume 4.63744E+05 ppm1 1.526 ppm2 4.209 !1
ASSI {1096} ( resid 172 and name HB# ) (( resid 118 and name HG11)) 3.853 2.053 2.053 peak 13608 weight 1.00000E+00 volume 9.88177E+04 ppm1 1.051 ppm2 4.208
ASSI {1097} ( resid 122 and name HD# ) (( resid 118 and name HG11)) 3.843 2.143 3.163 peak 13614 weight 1.00000E+00 volume 2.06500E+05 ppm1 1.047 ppm2 6.590 !1
ASSI {1098} ( resid 118 and name HD1#) (( resid 124 and name HB1 )) 3.751 1.951 1.951 peak 13788 weight 1.00000E+00 volume 3.99552E+05 ppm1 2.190 ppm2 0.652
ASSI {1099} ( resid 118 and name HD1#) (( resid 124 and name HB2 )) 3.612 1.912 2.552 peak 13790 weight 1.00000E+00 volume 5.13011E+05 ppm1 1.718 ppm2 0.656 !1
ASSI {1100} (( resid 127 and name HG11)) (( resid 118 and name HB )) 3.321 1.621 2.231 peak 14279 weight 1.00000E+00 volume 3.54968E+05 ppm1 1.790 ppm2 0.828 !1
ASSI {1101} (( resid 118 and name HB )) ( resid 118 and name HD1#) 3.235 1.435 1.435 peak 14280 weight 1.00000E+00 volume 1.31520E+06 ppm1 1.788 ppm2 0.636
ASSI {1102} (( resid 118 and name HB )) ( resid 98 and name HD1#) 3.955 2.155 2.155 peak 14281 weight 1.00000E+00 volume 2.59457E+05 ppm1 1.803 ppm2 0.313
ASSI {1103} (( resid 122 and name HB2 )) (( resid 118 and name HB )) 3.25 1.55 2.62 peak 14286 weight 1.00000E+00 volume 4.13435E+05 ppm1 1.801 ppm2 2.385 !2
ASSI {1104} ( resid 172 and name HB# ) (( resid 118 and name HB )) 3.705 1.905 1.905 peak 14291 weight 1.00000E+00 volume 1.35554E+05 ppm1 1.798 ppm2 4.216
ASSI {1105} (( resid 119 and name HB1 )) ( resid 118 and name HG2#) 3.599 1.8 1.8 peak 15950 weight 1.00000E+00 volume 2.49673E+05 ppm1 2.108 ppm2 1.043
OR {1105} (( resid 119 and name HB1 )) (( resid 118 and name HG11))
ASSI {1106} (( resid 119 and name HB2 )) ( resid 118 and name HG2#) 3.396 1.595 1.595 peak 15952 weight 1.00000E+00 volume 4.12149E+05 ppm1 1.921 ppm2 1.037
OR {1106} (( resid 119 and name HB2 )) (( resid 118 and name HG11))
ASSI {1107} ( resid 127 and name HD1#) ( resid 118 and name HD1#) 3.315 1.615 2.345 peak 17731 weight 1.00000E+00 volume 3.23583E+06 ppm1 0.639 ppm2 0.356 !1
ASSI {1108} ( resid 172 and name HB# ) ( resid 118 and name HD1#) 3.915 2.115 2.115 peak 17746 weight 1.00000E+00 volume 2.89071E+05 ppm1 0.643 ppm2 4.195
ASSI {1109} ( resid 118 and name HD1#) ( resid 139 and name HE# ) 4.508 2.708 2.708 peak 17751 weight 1.00000E+00 volume 1.89767E+05 ppm1 0.642 ppm2 5.441
ASSI {1110} ( resid 118 and name HD1#) ( resid 139 and name HD# ) 4.694 2.894 2.894 peak 17752 weight 1.00000E+00 volume 1.58304E+05 ppm1 0.638 ppm2 6.180
ASSI {1111} (( resid 141 and name HG1 )) ( resid 118 and name HD1#) 4.335 2.635 4.134 peak 17864 weight 1.00000E+00 volume 1.25813E+05 ppm1 2.642 ppm2 0.624 !2
ASSI {1112} (( resid 141 and name HG2 )) ( resid 118 and name HD1#) 3.722 2.022 4.972 peak 17865 weight 1.00000E+00 volume 4.19306E+05 ppm1 2.326 ppm2 0.640 !3
ASSI {1113} ( resid 118 and name HD1#) ( resid 98 and name HD1#) 3.468 1.668 1.668 peak 17931 weight 1.00000E+00 volume 2.26660E+06 ppm1 0.296 ppm2 0.654
ASSI {1114} ( resid 118 and name HD1#) (( resid 124 and name HG2 )) 3.799 2.099 3.619 peak 19906 weight 1.00000E+00 volume 3.37865E+05 ppm1 2.573 ppm2 0.654 !2
ASSI {1115} (( resid 122 and name HB2 )) ( resid 118 and name HD1#) 4.308 2.508 2.508 peak 20576 weight 1.00000E+00 volume 1.26461E+05 ppm1 2.362 ppm2 0.649
ASSI {1116} (( resid 122 and name HB1 )) ( resid 118 and name HD1#) 4.289 2.489 2.489 peak 20579 weight 1.00000E+00 volume 1.35652E+05 ppm1 2.790 ppm2 0.638
ASSI {1117} ( resid 118 and name HD1#) (( resid 98 and name HB )) 3.747 2.047 2.617 peak 20979 weight 1.00000E+00 volume 3.86742E+05 ppm1 1.694 ppm2 0.635 !1
ASSI {1118} (( resid 118 and name HB )) ( resid 122 and name HD# ) 3.66 1.86 1.86 peak 22074 weight 1.00000E+00 volume 3.18625E+05 ppm1 1.797 ppm2 6.572
ASSI {1119} (( resid 120 and name HB1 )) ( resid 119 and name HE# ) 3.0 1.3 4.53 peak 14099 weight 1.00000E+00 volume 5.17739E+08 ppm1 1.949 ppm2 1.947 !3
ASSI {1120} (( resid 119 and name HG2 )) ( resid 119 and name HE# ) 2.925 1.125 1.125 peak 14100 weight 1.00000E+00 volume 3.34080E+06 ppm1 1.947 ppm2 2.653
ASSI {1121} ( resid 125 and name HD# ) ( resid 119 and name HE# ) 3.066 1.366 2.356 peak 14102 weight 1.00000E+00 volume 2.38515E+06 ppm1 1.949 ppm2 3.238 !2
ASSI {1122} ( resid 123 and name HB# ) ( resid 119 and name HE# ) 3.292 1.592 3.412 peak 14103 weight 1.00000E+00 volume 1.31196E+06 ppm1 1.948 ppm2 3.456 !2
ASSI {1123} ( resid 123 and name HB# ) (( resid 119 and name HG1 )) 3.561 1.761 1.761 peak 14116 weight 1.00000E+00 volume 1.95391E+05 ppm1 3.461 ppm2 2.399
ASSI {1124} (( resid 119 and name HB2 )) (( resid 119 and name HG2 )) 2.806 1.006 1.006 peak 15957 weight 1.00000E+00 volume 1.48993E+06 ppm1 1.914 ppm2 2.640
ASSI {1125} (( resid 119 and name HG1 )) (( resid 119 and name HG2 )) 2.287 0.587 1.226 peak 17701 weight 1.00000E+00 volume 1.03373E+07 ppm1 2.408 ppm2 2.642 !1
ASSI {1126} (( resid 119 and name HB1 )) (( resid 119 and name HG2 )) 2.712 1.012 1.662 peak 17702 weight 1.00000E+00 volume 2.10878E+06 ppm1 2.649 ppm2 2.108 !1
ASSI {1127} (( resid 119 and name HB1 )) (( resid 119 and name HG1 )) 2.643 0.8425 0.8425 peak 17703 weight 1.00000E+00 volume 2.37984E+06 ppm1 2.409 ppm2 2.105
ASSI {1128} (( resid 121 and name HB2 )) (( resid 119 and name HG2 )) 3.417 1.717 6.117 peak 17710 weight 1.00000E+00 volume 2.56826E+05 ppm1 2.653 ppm2 0.881 !3
ASSI {1129} ( resid 123 and name HB# ) (( resid 119 and name HG2 )) 3.977 2.277 2.927 peak 17713 weight 1.00000E+00 volume 8.50811E+04 ppm1 2.657 ppm2 3.477 !1
ASSI {1130} (( resid 120 and name HB1 )) (( resid 120 and name HB2 )) 2.28 0.4805 0.4805 peak 15509 weight 1.00000E+00 volume 1.07170E+07 ppm1 1.952 ppm2 1.844
ASSI {1131} (( resid 121 and name HG2 )) (( resid 120 and name HB2 )) 3.415 1.715 4.255 peak 15514 weight 1.00000E+00 volume 2.50160E+05 ppm1 1.853 ppm2 1.186 !2
ASSI {1132} (( resid 121 and name HB2 )) (( resid 120 and name HB1 )) 3.306 1.606 3.606 peak 15517 weight 1.00000E+00 volume 3.57529E+05 ppm1 1.955 ppm2 0.880 !3
ASSI {1133} (( resid 120 and name HG2 )) (( resid 120 and name HB1 )) 2.514 0.814 1.864 peak 15519 weight 1.00000E+00 volume 3.83023E+06 ppm1 1.951 ppm2 2.262 !1
ASSI {1134} (( resid 120 and name HG2 )) (( resid 120 and name HB2 )) 2.64 0.84 0.84 peak 15521 weight 1.00000E+00 volume 2.44472E+06 ppm1 1.847 ppm2 2.259
ASSI {1135} (( resid 121 and name HB2 )) (( resid 120 and name HB2 )) 3.282 1.582 3.992 peak 20680 weight 1.00000E+00 volume 3.94029E+05 ppm1 0.877 ppm2 1.858 !3
ASSI {1136} (( resid 121 and name HB2 )) (( resid 120 and name HG2 )) 3.575 1.875 3.045 peak 20685 weight 1.00000E+00 volume 1.91178E+05 ppm1 0.889 ppm2 2.256 !2
ASSI {1137} (( resid 121 and name HG1 )) (( resid 121 and name HG2 )) 2.301 0.5015 0.5015 peak 12975 weight 1.00000E+00 volume 9.61952E+06 ppm1 1.530 ppm2 1.171
ASSI {1138} (( resid 121 and name HB2 )) (( resid 121 and name HG2 )) 2.636 0.8365 0.8365 peak 12976 weight 1.00000E+00 volume 2.66470E+06 ppm1 1.169 ppm2 0.889
ASSI {1139} (( resid 121 and name HB2 )) (( resid 121 and name HG1 )) 2.732 0.932 0.932 peak 12977 weight 1.00000E+00 volume 1.80334E+06 ppm1 1.534 ppm2 0.890
ASSI {1140} ( resid 127 and name HD1#) (( resid 121 and name HG1 )) 3.781 2.081 3.341 peak 12981 weight 1.00000E+00 volume 3.48654E+05 ppm1 1.535 ppm2 0.336 !1
ASSI {1141} (( resid 122 and name HB2 )) (( resid 121 and name HG2 )) 3.473 1.673 1.673 peak 12984 weight 1.00000E+00 volume 2.46819E+05 ppm1 1.168 ppm2 2.385
ASSI {1142} ( resid 122 and name HD# ) (( resid 121 and name HG1 )) 3.721 2.021 2.751 peak 12999 weight 1.00000E+00 volume 2.77523E+05 ppm1 1.526 ppm2 6.569 !1
ASSI {1143} ( resid 122 and name HD# ) (( resid 121 and name HG2 )) 3.563 1.763 1.763 peak 13000 weight 1.00000E+00 volume 3.87171E+05 ppm1 1.166 ppm2 6.563
ASSI {1144} (( resid 121 and name HG2 )) (( resid 121 and name HE22)) 3.2 1.4 1.4 peak 13001 weight 1.00000E+00 volume 4.64490E+05 ppm1 1.174 ppm2 6.792
ASSI {1145} (( resid 121 and name HB2 )) ( resid 96 and name HG2#) 3.213 1.513 6.333 peak 18101 weight 1.00000E+00 volume 1.39561E+06 ppm1 -0.443 ppm2 0.886 !2
ASSI {1146} (( resid 121 and name HB1 )) (( resid 121 and name HB2 )) 2.434 0.634 0.634 peak 20678 weight 1.00000E+00 volume 5.53389E+06 ppm1 1.521 ppm2 0.880
ASSI {1147} (( resid 121 and name HB1 )) ( resid 122 and name HD# ) 3.674 1.874 1.874 peak 20700 weight 1.00000E+00 volume 3.13212E+05 ppm1 1.519 ppm2 6.571
ASSI {1148} (( resid 121 and name HB2 )) ( resid 122 and name HD# ) 3.533 1.733 1.733 peak 24240 weight 1.00000E+00 volume 4.37438E+05 ppm1 0.880 ppm2 6.572
ASSI {1149} ( resid 127 and name HG2#) ( resid 122 and name HE# ) 3.603 1.903 4.362 peak 10762 weight 1.00000E+00 volume 1.09702E+06 ppm1 1.006 ppm2 7.345 !3
ASSI {1150} (( resid 122 and name HB2 )) (( resid 124 and name HB2 )) 3.06 1.26 1.26 peak 13781 weight 1.00000E+00 volume 6.98977E+05 ppm1 1.711 ppm2 2.386
ASSI {1151} (( resid 124 and name HB2 )) ( resid 122 and name HD# ) 4.345 2.544 2.544 peak 13803 weight 1.00000E+00 volume 8.27605E+04 ppm1 1.715 ppm2 6.589
ASSI {1152} (( resid 122 and name HB2 )) ( resid 125 and name HG# ) 3.172 1.472 4.712 peak 16540 weight 1.00000E+00 volume 4.82002E+05 ppm1 1.706 ppm2 2.385 !2
ASSI {1153} ( resid 122 and name HD# ) ( resid 96 and name HG2#) 4.667 2.867 2.867 peak 18122 weight 1.00000E+00 volume 1.62385E+05 ppm1 -0.436 ppm2 6.566
ASSI {1154} ( resid 96 and name HG2#) ( resid 122 and name HE# ) 3.961 2.161 2.161 peak 18126 weight 1.00000E+00 volume 5.36037E+05 ppm1 -0.441 ppm2 7.350
ASSI {1155} ( resid 122 and name HD# ) (( resid 124 and name HG2 )) 4.011 2.211 2.211 peak 19916 weight 1.00000E+00 volume 1.54627E+05 ppm1 2.566 ppm2 6.573
ASSI {1156} (( resid 122 and name HB1 )) ( resid 124 and name HE# ) 3.921 2.121 2.121 peak 20569 weight 1.00000E+00 volume 2.65397E+05 ppm1 2.795 ppm2 2.019
ASSI {1157} (( resid 127 and name HG11)) (( resid 122 and name HB2 )) 3.275 1.575 3.665 peak 20573 weight 1.00000E+00 volume 3.68901E+05 ppm1 2.373 ppm2 0.844 !3
ASSI {1158} (( resid 122 and name HB1 )) ( resid 127 and name HG2#) 3.687 1.987 3.307 peak 20574 weight 1.00000E+00 volume 4.62110E+05 ppm1 2.783 ppm2 1.000 !2
ASSI {1159} (( resid 127 and name HG11)) (( resid 122 and name HB1 )) 3.666 1.966 3.766 peak 20575 weight 1.00000E+00 volume 1.38275E+05 ppm1 2.795 ppm2 0.837 !3
ASSI {1160} (( resid 122 and name HB2 )) ( resid 98 and name HD1#) 3.857 2.058 2.058 peak 20577 weight 1.00000E+00 volume 2.94243E+05 ppm1 2.372 ppm2 0.295
ASSI {1161} (( resid 122 and name HB1 )) ( resid 98 and name HD1#) 4.015 2.215 2.215 peak 20578 weight 1.00000E+00 volume 2.22401E+05 ppm1 2.794 ppm2 0.308
ASSI {1162} (( resid 122 and name HB1 )) (( resid 122 and name HB2 )) 2.857 1.057 1.057 peak 20581 weight 1.00000E+00 volume 1.23499E+06 ppm1 2.370 ppm2 2.776
ASSI {1163} (( resid 122 and name HB2 )) ( resid 122 and name HD# ) 3.331 1.531 1.531 peak 20588 weight 1.00000E+00 volume 6.64353E+05 ppm1 2.368 ppm2 6.574
ASSI {1164} (( resid 122 and name HB2 )) ( resid 122 and name HE# ) 3.794 2.094 2.914 peak 20593 weight 1.00000E+00 volume 2.28753E+05 ppm1 2.361 ppm2 7.335 !1
ASSI {1165} (( resid 122 and name HB1 )) ( resid 122 and name HE# ) 3.797 1.997 1.997 peak 20594 weight 1.00000E+00 volume 2.29036E+05 ppm1 2.801 ppm2 7.340
ASSI {1166} ( resid 127 and name HD1#) (( resid 122 and name HB2 )) 3.965 2.165 2.165 peak 20915 weight 1.00000E+00 volume 2.68266E+05 ppm1 0.345 ppm2 2.381
ASSI {1167} (( resid 98 and name HB )) (( resid 122 and name HZ )) 3.333 1.633 3.323 peak 20987 weight 1.00000E+00 volume 3.15770E+05 ppm1 1.706 ppm2 7.158 !2
ASSI {1168} ( resid 123 and name HB# ) (( resid 125 and name HB2 )) 3.116 1.416 5.016 peak 12679 weight 1.00000E+00 volume 5.78263E+05 ppm1 1.928 ppm2 3.448 !2
ASSI {1169} ( resid 123 and name HB# ) (( resid 125 and name HB1 )) 3.202 1.502 3.761 peak 14380 weight 1.00000E+00 volume 4.82592E+05 ppm1 1.851 ppm2 3.445 !2
ASSI {1170} ( resid 123 and name HB# ) (( resid 124 and name HG2 )) 3.53 1.73 1.73 peak 19910 weight 1.00000E+00 volume 2.06478E+05 ppm1 2.560 ppm2 3.453
ASSI {1171} ( resid 124 and name HE# ) (( resid 98 and name HB )) 2.68 0.88 0.88 peak 11689 weight 1.00000E+00 volume 7.23780E+06 ppm1 2.024 ppm2 1.689
ASSI {1172} ( resid 124 and name HE# ) ( resid 127 and name HG2#) 3.142 1.342 1.342 peak 11690 weight 1.00000E+00 volume 5.45383E+06 ppm1 2.024 ppm2 1.010
ASSI {1173} ( resid 127 and name HD1#) ( resid 124 and name HE# ) 2.976 1.176 1.176 peak 11693 weight 1.00000E+00 volume 8.69960E+06 ppm1 2.025 ppm2 0.349
ASSI {1174} ( resid 124 and name HE# ) ( resid 98 and name HD1#) 3.045 1.244 1.244 peak 11694 weight 1.00000E+00 volume 7.03085E+06 ppm1 2.025 ppm2 0.288
ASSI {1175} ( resid 124 and name HE# ) (( resid 124 and name HG2 )) 2.667 0.8665 0.8665 peak 11703 weight 1.00000E+00 volume 7.61424E+06 ppm1 2.024 ppm2 2.547
ASSI {1176} (( resid 124 and name HB1 )) ( resid 127 and name HG2#) 3.361 1.561 1.561 peak 13785 weight 1.00000E+00 volume 1.00638E+06 ppm1 2.192 ppm2 1.010
ASSI {1177} (( resid 124 and name HB2 )) ( resid 127 and name HG2#) 3.281 1.581 2.181 peak 13786 weight 1.00000E+00 volume 1.15250E+06 ppm1 1.712 ppm2 0.996 !1
ASSI {1178} ( resid 127 and name HD1#) (( resid 124 and name HB2 )) 4.174 2.374 2.374 peak 13791 weight 1.00000E+00 volume 1.68471E+05 ppm1 1.715 ppm2 0.330
ASSI {1179} ( resid 125 and name HG# ) (( resid 124 and name HG1 )) 3.106 1.406 3.216 peak 16541 weight 1.00000E+00 volume 5.89214E+05 ppm1 1.706 ppm2 2.614 !1
ASSI {1180} ( resid 124 and name HE# ) (( resid 127 and name HB )) 4.016 2.216 2.216 peak 17556 weight 1.00000E+00 volume 2.17173E+05 ppm1 1.498 ppm2 2.027
ASSI {1181} (( resid 124 and name HB1 )) ( resid 98 and name HD1#) 4.096 2.296 2.296 peak 17941 weight 1.00000E+00 volume 1.98756E+05 ppm1 0.301 ppm2 2.217
ASSI {1182} (( resid 124 and name HB1 )) (( resid 168 and name HB2 )) 2.933 1.233 4.403 peak 18316 weight 1.00000E+00 volume 9.20319E+05 ppm1 1.676 ppm2 2.185 !2
ASSI {1183} ( resid 127 and name HG2#) (( resid 124 and name HG2 )) 3.457 1.757 2.977 peak 19904 weight 1.00000E+00 volume 7.69241E+05 ppm1 2.552 ppm2 1.012 !1
ASSI {1184} (( resid 127 and name HG11)) (( resid 124 and name HG2 )) 3.469 1.769 3.689 peak 19905 weight 1.00000E+00 volume 2.32797E+05 ppm1 2.565 ppm2 0.837 !2
ASSI {1185} ( resid 127 and name HD1#) (( resid 124 and name HG2 )) 3.969 2.169 2.169 peak 19909 weight 1.00000E+00 volume 2.34892E+05 ppm1 2.570 ppm2 0.341
ASSI {1186} ( resid 124 and name HE# ) (( resid 98 and name HG12)) 2.88 1.18 1.939 peak 21315 weight 1.00000E+00 volume 3.83868E+06 ppm1 2.023 ppm2 1.361 !1
ASSI {1187} (( resid 127 and name HG11)) (( resid 124 and name HB1 )) 3.713 2.013 2.603 peak 21941 weight 1.00000E+00 volume 1.45486E+05 ppm1 2.203 ppm2 0.832 !1
ASSI {1188} ( resid 127 and name HD1#) (( resid 124 and name HB1 )) 4.242 2.442 2.442 peak 21942 weight 1.00000E+00 volume 1.50556E+05 ppm1 2.202 ppm2 0.332
ASSI {1189} ( resid 98 and name HD1#) (( resid 124 and name HG2 )) 3.905 2.106 2.106 peak 23938 weight 1.00000E+00 volume 2.74947E+05 ppm1 2.561 ppm2 0.281
ASSI {1190} (( resid 125 and name HB1 )) ( resid 125 and name HD# ) 2.743 0.943 0.943 peak 14378 weight 1.00000E+00 volume 1.80923E+06 ppm1 1.844 ppm2 3.231
ASSI {1191} (( resid 125 and name HB2 )) ( resid 125 and name HD# ) 2.72 0.9205 0.9205 peak 14379 weight 1.00000E+00 volume 1.98763E+06 ppm1 1.923 ppm2 3.232
ASSI {1192} ( resid 169 and name HB# ) ( resid 125 and name HD# ) 3.08 1.38 3.91 peak 16248 weight 1.00000E+00 volume 1.89487E+06 ppm1 3.236 ppm2 1.440 !3
ASSI {1193} (( resid 125 and name HB1 )) ( resid 125 and name HG# ) 2.215 0.4145 0.4145 peak 16529 weight 1.00000E+00 volume 1.34022E+07 ppm1 1.713 ppm2 1.855
ASSI {1194} ( resid 170 and name HG2#) ( resid 125 and name HG# ) 3.112 1.412 6.032 peak 16534 weight 1.00000E+00 volume 1.52960E+06 ppm1 1.703 ppm2 0.784 !3
ASSI {1195} ( resid 126 and name HG# ) ( resid 125 and name HG# ) 2.753 1.053 1.563 peak 16539 weight 1.00000E+00 volume 1.68675E+06 ppm1 1.710 ppm2 2.208 !1
ASSI {1196} ( resid 125 and name HG# ) ( resid 125 and name HD# ) 2.354 0.5545 0.5545 peak 16543 weight 1.00000E+00 volume 7.66015E+06 ppm1 1.706 ppm2 3.237
ASSI {1197} ( resid 125 and name HD# ) (( resid 126 and name HB2 )) 3.787 1.986 1.986 peak 19559 weight 1.00000E+00 volume 1.18198E+05 ppm1 2.118 ppm2 3.249
ASSI {1198} ( resid 170 and name HG1#) (( resid 126 and name HB1 )) 3.929 2.229 3.63 peak 10849 weight 1.00000E+00 volume 2.65431E+05 ppm1 0.479 ppm2 1.980 !1
ASSI {1199} (( resid 127 and name HG11)) (( resid 126 and name HB1 )) 2.921 1.221 4.602 peak 11404 weight 1.00000E+00 volume 1.00324E+06 ppm1 0.848 ppm2 1.997 !2
ASSI {1200} ( resid 126 and name HG# ) (( resid 168 and name HB1 )) 3.037 1.337 3.096 peak 14180 weight 1.00000E+00 volume 6.90029E+05 ppm1 2.215 ppm2 1.235 !2
ASSI {1201} (( resid 168 and name HB1 )) (( resid 126 and name HB1 )) 3.117 1.417 2.017 peak 18314 weight 1.00000E+00 volume 5.59000E+05 ppm1 1.228 ppm2 1.996 !1
ASSI {1202} (( resid 168 and name HB2 )) (( resid 126 and name HB1 )) 2.765 0.965 0.965 peak 18317 weight 1.00000E+00 volume 1.59605E+06 ppm1 1.674 ppm2 1.990
ASSI {1203} (( resid 168 and name HD2 )) (( resid 126 and name HB1 )) 3.378 1.579 1.579 peak 20880 weight 1.00000E+00 volume 2.83348E+05 ppm1 3.715 ppm2 1.991
ASSI {1204} (( resid 168 and name HD1 )) (( resid 126 and name HB1 )) 3.266 1.566 2.826 peak 20881 weight 1.00000E+00 volume 3.71670E+05 ppm1 3.658 ppm2 1.990 !2
ASSI {1205} (( resid 167 and name HB1 )) (( resid 126 and name HB2 )) 3.641 1.941 3.481 peak 23071 weight 1.00000E+00 volume 1.67457E+05 ppm1 4.157 ppm2 2.133 !2
ASSI {1206} (( resid 141 and name HG1 )) (( resid 126 and name HB1 )) 3.056 1.356 6.926 peak 23281 weight 1.00000E+00 volume 6.65322E+05 ppm1 2.650 ppm2 1.976 !4
ASSI {1207} (( resid 96 and name HG11)) ( resid 127 and name HG2#) 3.657 1.957 2.417 peak 10724 weight 1.00000E+00 volume 4.89895E+05 ppm1 1.002 ppm2 0.160 !1
ASSI {1208} ( resid 127 and name HD1#) ( resid 127 and name HG2#) 3.03 1.23 1.23 peak 10725 weight 1.00000E+00 volume 7.02075E+06 ppm1 1.007 ppm2 0.344
ASSI {1209} ( resid 127 and name HG2#) ( resid 98 and name HD1#) 3.131 1.431 1.981 peak 10726 weight 1.00000E+00 volume 5.21388E+06 ppm1 1.003 ppm2 0.307 !1
ASSI {1210} ( resid 98 and name HG2#) ( resid 127 and name HG2#) 3.235 1.435 1.435 peak 10727 weight 1.00000E+00 volume 3.92049E+06 ppm1 1.005 ppm2 0.422
ASSI {1211} ( resid 170 and name HG1#) ( resid 127 and name HG2#) 3.488 1.688 1.688 peak 10728 weight 1.00000E+00 volume 2.11109E+06 ppm1 1.009 ppm2 0.478
ASSI {1212} (( resid 130 and name HB1 )) ( resid 127 and name HG2#) 3.237 1.437 1.437 peak 10739 weight 1.00000E+00 volume 1.34949E+06 ppm1 1.006 ppm2 2.832
ASSI {1213} ( resid 127 and name HG2#) (( resid 163 and name HH2 )) 2.999 1.199 1.199 peak 10753 weight 1.00000E+00 volume 2.53313E+06 ppm1 1.010 ppm2 6.511
ASSI {1214} (( resid 127 and name HG11)) (( resid 127 and name HG12)) 2.466 0.6665 0.6665 peak 11390 weight 1.00000E+00 volume 4.70856E+06 ppm1 1.289 ppm2 0.845
ASSI {1215} (( resid 127 and name HG12)) ( resid 127 and name HD1#) 3.122 1.322 1.322 peak 11392 weight 1.00000E+00 volume 1.75148E+06 ppm1 1.283 ppm2 0.346
ASSI {1216} (( resid 127 and name HG11)) ( resid 98 and name HD1#) 3.224 1.425 1.425 peak 11394 weight 1.00000E+00 volume 1.28349E+06 ppm1 0.841 ppm2 0.305
ASSI {1217} (( resid 127 and name HG11)) ( resid 98 and name HG2#) 3.345 1.544 1.544 peak 11395 weight 1.00000E+00 volume 9.49312E+05 ppm1 0.844 ppm2 0.409
ASSI {1218} (( resid 127 and name HG12)) ( resid 98 and name HG2#) 3.32 1.52 1.52 peak 11396 weight 1.00000E+00 volume 1.02608E+06 ppm1 1.288 ppm2 0.414
ASSI {1219} (( resid 127 and name HG12)) ( resid 98 and name HD1#) 3.301 1.601 2.021 peak 11397 weight 1.00000E+00 volume 1.08871E+06 ppm1 1.286 ppm2 0.294 !1
ASSI {1220} (( resid 127 and name HG12)) ( resid 170 and name HG1#) 3.6 1.8 1.8 peak 11398 weight 1.00000E+00 volume 5.33899E+05 ppm1 1.289 ppm2 0.482
ASSI {1221} (( resid 127 and name HG12)) (( resid 170 and name HB )) 2.657 0.957 2.827 peak 11400 weight 1.00000E+00 volume 2.33149E+06 ppm1 1.289 ppm2 1.618 !2
ASSI {1222} (( resid 127 and name HG12)) (( resid 163 and name HH2 )) 3.062 1.362 2.753 peak 11411 weight 1.00000E+00 volume 6.77012E+05 ppm1 1.294 ppm2 6.508 !2
ASSI {1223} (( resid 127 and name HG12)) (( resid 96 and name HG11)) 3.644 1.944 5.735 peak 11531 weight 1.00000E+00 volume 1.59514E+05 ppm1 1.301 ppm2 0.152 !3
ASSI {1224} (( resid 171 and name HG2 )) (( resid 127 and name HG12)) 3.182 1.482 5.162 peak 12428 weight 1.00000E+00 volume 4.55164E+05 ppm1 2.340 ppm2 1.283 !2
ASSI {1225} ( resid 170 and name HG1#) (( resid 127 and name HB )) 3.913 2.113 2.113 peak 17552 weight 1.00000E+00 volume 2.70276E+05 ppm1 1.492 ppm2 0.490
ASSI {1226} ( resid 127 and name HD1#) (( resid 127 and name HB )) 3.412 1.612 1.612 peak 17553 weight 1.00000E+00 volume 8.25344E+05 ppm1 1.491 ppm2 0.349
ASSI {1227} ( resid 165 and name HB# ) ( resid 127 and name HG2#) 3.142 1.442 3.452 peak 18184 weight 1.00000E+00 volume 5.33852E+06 ppm1 1.009 ppm2 0.824 !2
ASSI {1228} ( resid 127 and name HG2#) ( resid 139 and name HE# ) 3.649 1.849 1.849 peak 18191 weight 1.00000E+00 volume 9.85829E+05 ppm1 1.012 ppm2 5.445
ASSI {1229} (( resid 127 and name HG11)) (( resid 168 and name HB2 )) 3.309 1.609 3.549 peak 18312 weight 1.00000E+00 volume 3.25417E+05 ppm1 1.678 ppm2 0.855 !2
ASSI {1230} ( resid 127 and name HD1#) (( resid 170 and name HB )) 3.572 1.872 2.522 peak 19258 weight 1.00000E+00 volume 5.55954E+05 ppm1 1.610 ppm2 0.328 !1
ASSI {1231} (( resid 168 and name HD1 )) ( resid 127 and name HG2#) 3.673 1.973 4.283 peak 20887 weight 1.00000E+00 volume 4.10444E+05 ppm1 3.647 ppm2 0.993 !2
ASSI {1232} ( resid 127 and name HD1#) ( resid 96 and name HG2#) 4.651 2.851 2.851 peak 20905 weight 1.00000E+00 volume 2.31082E+05 ppm1 0.346 ppm2 -0.457
ASSI {1233} ( resid 127 and name HD1#) (( resid 168 and name HG1 )) 3.042 1.342 2.012 peak 20908 weight 1.00000E+00 volume 2.24710E+06 ppm1 0.348 ppm2 1.664 !1
OR {1233} ( resid 127 and name HD1#) (( resid 168 and name HB2 ))
ASSI {1234} ( resid 127 and name HD1#) (( resid 168 and name HB1 )) 3.168 1.468 3.289 peak 20911 weight 1.00000E+00 volume 1.59987E+06 ppm1 0.347 ppm2 1.220 !2
ASSI {1235} ( resid 127 and name HD1#) ( resid 139 and name HE# ) 3.736 1.936 1.936 peak 20923 weight 1.00000E+00 volume 8.40423E+05 ppm1 0.346 ppm2 5.437
ASSI {1236} ( resid 127 and name HD1#) ( resid 139 and name HD# ) 3.795 2.095 2.544 peak 20924 weight 1.00000E+00 volume 7.36034E+05 ppm1 0.343 ppm2 6.175 !1
ASSI {1237} ( resid 127 and name HD1#) (( resid 139 and name HZ )) 3.504 1.804 3.544 peak 20925 weight 1.00000E+00 volume 6.84824E+05 ppm1 0.349 ppm2 6.258 !1
ASSI {1238} ( resid 127 and name HD1#) (( resid 163 and name HH2 )) 3.886 2.186 2.956 peak 20926 weight 1.00000E+00 volume 3.09568E+05 ppm1 0.347 ppm2 6.507 !1
ASSI {1239} ( resid 127 and name HD1#) (( resid 128 and name HD2 )) 3.318 1.618 5.318 peak 20929 weight 1.00000E+00 volume 1.07849E+06 ppm1 0.345 ppm2 7.246 !3
ASSI {1240} ( resid 127 and name HG2#) (( resid 98 and name HB )) 3.337 1.537 1.537 peak 20977 weight 1.00000E+00 volume 9.92838E+05 ppm1 1.690 ppm2 1.006
ASSI {1241} (( resid 127 and name HG11)) ( resid 127 and name HD1#) 3.138 1.338 1.338 peak 21247 weight 1.00000E+00 volume 1.65819E+06 ppm1 0.838 ppm2 0.349
ASSI {1242} (( resid 127 and name HB )) ( resid 139 and name HE# ) 4.123 2.423 3.263 peak 23169 weight 1.00000E+00 volume 1.21843E+05 ppm1 1.496 ppm2 5.434 !1
ASSI {1243} (( resid 127 and name HB )) (( resid 163 and name HH2 )) 3.564 1.764 1.764 peak 23170 weight 1.00000E+00 volume 1.96641E+05 ppm1 1.488 ppm2 6.498
ASSI {1244} (( resid 160 and name HB2 )) (( resid 128 and name HD2 )) 3.364 1.664 3.184 peak 12755 weight 1.00000E+00 volume 3.06432E+05 ppm1 1.021 ppm2 7.258 !1
ASSI {1245} (( resid 168 and name HG1 )) (( resid 128 and name HB2 )) 3.452 1.752 3.032 peak 13209 weight 1.00000E+00 volume 2.69854E+05 ppm1 3.149 ppm2 1.647 !2
ASSI {1246} (( resid 168 and name HB1 )) (( resid 128 and name HB2 )) 3.564 1.764 1.764 peak 13212 weight 1.00000E+00 volume 1.89954E+05 ppm1 3.155 ppm2 1.229
ASSI {1247} (( resid 160 and name HG2 )) (( resid 128 and name HB1 )) 2.787 1.087 3.357 peak 13248 weight 1.00000E+00 volume 1.52799E+06 ppm1 1.739 ppm2 2.436 !3
ASSI {1248} (( resid 160 and name HG2 )) (( resid 128 and name HD2 )) 3.111 1.411 2.441 peak 13266 weight 1.00000E+00 volume 5.96626E+05 ppm1 1.750 ppm2 7.252 !1
ASSI {1249} (( resid 168 and name HB1 )) (( resid 128 and name HB1 )) 3.722 1.922 1.922 peak 18318 weight 1.00000E+00 volume 1.38467E+05 ppm1 1.217 ppm2 2.459
ASSI {1250} (( resid 160 and name HD1 )) (( resid 128 and name HB1 )) 3.832 2.032 2.032 peak 18490 weight 1.00000E+00 volume 1.08285E+05 ppm1 3.417 ppm2 2.446
ASSI {1251} (( resid 168 and name HB1 )) (( resid 128 and name HD2 )) 3.434 1.634 1.634 peak 23444 weight 1.00000E+00 volume 2.62398E+05 ppm1 1.212 ppm2 7.242
ASSI {1252} (( resid 129 and name HB1 )) (( resid 129 and name HB2 )) 3.096 1.296 1.296 peak 11504 weight 1.00000E+00 volume 6.21613E+05 ppm1 4.505 ppm2 4.291
ASSI {1253} (( resid 160 and name HD1 )) (( resid 129 and name HB1 )) 3.288 1.588 4.249 peak 11518 weight 1.00000E+00 volume 3.73720E+05 ppm1 4.504 ppm2 3.415 !4
ASSI {1254} (( resid 160 and name HD1 )) (( resid 129 and name HB2 )) 3.309 1.609 3.58 peak 11520 weight 1.00000E+00 volume 3.47171E+05 ppm1 4.295 ppm2 3.415 !2
ASSI {1255} (( resid 158 and name HB2 )) (( resid 129 and name HB1 )) 3.904 2.204 2.664 peak 11527 weight 1.00000E+00 volume 8.89220E+04 ppm1 4.507 ppm2 1.967 !1
ASSI {1256} (( resid 160 and name HD2 )) (( resid 129 and name HB2 )) 3.716 2.016 4.077 peak 18509 weight 1.00000E+00 volume 1.32103E+05 ppm1 4.095 ppm2 4.285 !2
ASSI {1257} ( resid 170 and name HG1#) (( resid 130 and name HB2 )) 3.24 1.54 4.441 peak 10854 weight 1.00000E+00 volume 1.30871E+06 ppm1 0.475 ppm2 3.031 !4
ASSI {1258} (( resid 130 and name HB1 )) (( resid 130 and name HB2 )) 2.475 0.675 0.675 peak 13293 weight 1.00000E+00 volume 4.70272E+06 ppm1 3.046 ppm2 2.820
ASSI {1259} (( resid 130 and name HB2 )) (( resid 98 and name HG12)) 3.457 1.657 1.657 peak 13301 weight 1.00000E+00 volume 2.54207E+05 ppm1 3.054 ppm2 1.366
ASSI {1260} (( resid 130 and name HB2 )) ( resid 98 and name HG2#) 3.321 1.521 1.521 peak 13305 weight 1.00000E+00 volume 1.06579E+06 ppm1 3.046 ppm2 0.405
ASSI {1261} (( resid 96 and name HG11)) (( resid 130 and name HB2 )) 3.402 1.603 1.603 peak 13306 weight 1.00000E+00 volume 2.88837E+05 ppm1 3.046 ppm2 0.162
ASSI {1262} (( resid 130 and name HB1 )) (( resid 98 and name HG12)) 3.708 1.909 1.909 peak 19735 weight 1.00000E+00 volume 1.41046E+05 ppm1 2.812 ppm2 1.367
ASSI {1263} (( resid 96 and name HG11)) (( resid 130 and name HB1 )) 3.886 2.086 2.086 peak 19740 weight 1.00000E+00 volume 9.72380E+04 ppm1 2.822 ppm2 0.169
ASSI {1264} (( resid 130 and name HB1 )) (( resid 139 and name HZ )) 3.292 1.492 1.492 peak 19751 weight 1.00000E+00 volume 3.89668E+05 ppm1 2.814 ppm2 6.254
ASSI {1265} (( resid 130 and name HB1 )) (( resid 137 and name HD1 )) 3.63 1.93 4.3 peak 19753 weight 1.00000E+00 volume 1.50720E+05 ppm1 2.816 ppm2 6.914 !2
OR {1265} (( resid 130 and name HB1 )) (( resid 137 and name HH2 ))
ASSI {1266} (( resid 130 and name HB1 )) ( resid 98 and name HG2#) 3.397 1.597 1.597 peak 20380 weight 1.00000E+00 volume 9.14255E+05 ppm1 0.413 ppm2 2.817
ASSI {1267} ( resid 131 and name HE# ) (( resid 97 and name HG1 )) 3.36 1.66 3.33 peak 14960 weight 1.00000E+00 volume 3.09121E+05 ppm1 3.049 ppm2 2.212 !2
ASSI {1268} ( resid 131 and name HE# ) (( resid 97 and name HG2 )) 3.385 1.685 2.625 peak 14961 weight 1.00000E+00 volume 2.87986E+05 ppm1 3.050 ppm2 2.155 !2
ASSI {1269} (( resid 131 and name HB1 )) ( resid 131 and name HE# ) 2.378 0.678 1.168 peak 14965 weight 1.00000E+00 volume 6.89110E+06 ppm1 3.049 ppm2 1.689 !1
OR {1269} ( resid 131 and name HE# ) ( resid 131 and name HD# )
ASSI {1270} (( resid 95 and name HB1 )) (( resid 131 and name HB1 )) 2.697 0.997 6.357 peak 15335 weight 1.00000E+00 volume 1.90326E+06 ppm1 1.560 ppm2 1.689 !1
ASSI {1271} (( resid 131 and name HB2 )) ( resid 95 and name HG# ) 3.272 1.572 3.922 peak 16186 weight 1.00000E+00 volume 3.58281E+05 ppm1 1.264 ppm2 1.863 !2
ASSI {1272} (( resid 131 and name HB2 )) (( resid 156 and name HG1 )) 2.551 0.851 3.931 peak 18644 weight 1.00000E+00 volume 3.35382E+06 ppm1 2.441 ppm2 1.860 !4
ASSI {1273} ( resid 131 and name HG# ) (( resid 156 and name HG2 )) 3.263 1.463 1.463 peak 18858 weight 1.00000E+00 volume 3.75919E+05 ppm1 1.536 ppm2 2.051
ASSI {1274} (( resid 95 and name HD2 )) ( resid 133 and name HD# ) 2.922 1.222 4.582 peak 12528 weight 1.00000E+00 volume 2.83347E+06 ppm1 1.529 ppm2 0.749 !5
ASSI {1275} (( resid 133 and name HB1 )) (( resid 133 and name HB2 )) 2.635 0.835 0.835 peak 14199 weight 1.00000E+00 volume 2.52909E+06 ppm1 1.714 ppm2 1.338
ASSI {1276} ( resid 133 and name HD# ) ( resid 156 and name HB# ) 4.214 2.414 2.414 peak 14710 weight 1.00000E+00 volume 1.62804E+05 ppm1 1.921 ppm2 0.732
ASSI {1277} ( resid 133 and name HD# ) (( resid 95 and name HB2 )) 3.762 2.062 3.972 peak 15339 weight 1.00000E+00 volume 3.47792E+05 ppm1 2.075 ppm2 0.751 !3
ASSI {1278} ( resid 133 and name HD# ) (( resid 95 and name HB1 )) 3.67 1.97 2.399 peak 15340 weight 1.00000E+00 volume 4.03529E+05 ppm1 1.556 ppm2 0.744 !1
ASSI {1279} ( resid 133 and name HD# ) (( resid 156 and name HG2 )) 2.917 1.217 2.797 peak 18665 weight 1.00000E+00 volume 3.27515E+06 ppm1 0.751 ppm2 2.045 !2
ASSI {1280} (( resid 133 and name HB1 )) (( resid 137 and name HE3 )) 3.648 1.948 3.388 peak 19859 weight 1.00000E+00 volume 1.53457E+05 ppm1 1.718 ppm2 7.325 !2
OR {1280} (( resid 133 and name HB1 )) (( resid 137 and name HZ3 ))
ASSI {1281} (( resid 133 and name HB2 )) (( resid 133 and name HG )) 2.607 0.8065 0.8065 peak 20971 weight 1.00000E+00 volume 2.69711E+06 ppm1 1.531 ppm2 1.340
ASSI {1282} ( resid 133 and name HD# ) (( resid 133 and name HG )) 2.744 0.9445 0.9445 peak 20972 weight 1.00000E+00 volume 5.36063E+06 ppm1 1.523 ppm2 0.743
ASSI {1283} ( resid 133 and name HD# ) (( resid 133 and name HB2 )) 2.706 0.906 0.906 peak 23549 weight 1.00000E+00 volume 6.39926E+06 ppm1 0.751 ppm2 1.321
ASSI {1284} (( resid 134 and name HB2 )) (( resid 134 and name HG2 )) 2.566 0.7655 0.7655 peak 12869 weight 1.00000E+00 volume 3.20081E+06 ppm1 1.596 ppm2 2.138
ASSI {1285} (( resid 134 and name HB2 )) (( resid 95 and name HE2 )) 3.517 1.817 6.357 peak 12874 weight 1.00000E+00 volume 2.09808E+05 ppm1 1.600 ppm2 2.864 !2
ASSI {1286} (( resid 89 and name HD1 )) (( resid 134 and name HB2 )) 3.361 1.661 3.811 peak 12879 weight 1.00000E+00 volume 3.07101E+05 ppm1 1.602 ppm2 3.595 !3
ASSI {1287} (( resid 134 and name HG1 )) (( resid 134 and name HG2 )) 2.091 0.291 0.291 peak 14652 weight 1.00000E+00 volume 2.35708E+07 ppm1 2.146 ppm2 2.173
ASSI {1288} (( resid 134 and name HG1 )) (( resid 93 and name HB1 )) 2.622 0.922 5.202 peak 14655 weight 1.00000E+00 volume 2.51450E+06 ppm1 2.178 ppm2 1.949 !3
ASSI {1289} (( resid 134 and name HG2 )) (( resid 93 and name HB1 )) 2.595 0.895 4.005 peak 14656 weight 1.00000E+00 volume 2.70214E+06 ppm1 2.147 ppm2 1.947 !2
ASSI {1290} (( resid 95 and name HB1 )) (( resid 134 and name HG1 )) 2.712 1.012 3.441 peak 14657 weight 1.00000E+00 volume 1.84919E+06 ppm1 2.180 ppm2 1.564 !2
ASSI {1291} (( resid 95 and name HB1 )) (( resid 134 and name HG2 )) 2.597 0.897 1.947 peak 14658 weight 1.00000E+00 volume 2.78639E+06 ppm1 2.147 ppm2 1.564 !1
ASSI {1292} (( resid 134 and name HG1 )) ( resid 95 and name HG# ) 3.054 1.354 3.914 peak 14659 weight 1.00000E+00 volume 6.54157E+05 ppm1 2.179 ppm2 1.285 !2
ASSI {1293} (( resid 134 and name HG2 )) ( resid 95 and name HG# ) 2.99 1.29 2.931 peak 14660 weight 1.00000E+00 volume 7.90131E+05 ppm1 2.146 ppm2 1.288 !1
ASSI {1294} (( resid 134 and name HB1 )) ( resid 136 and name HG1#) 4.107 2.407 2.937 peak 16393 weight 1.00000E+00 volume 1.83621E+05 ppm1 1.910 ppm2 0.978 !1
ASSI {1295} (( resid 134 and name HB1 )) (( resid 94 and name HB1 )) 3.452 1.752 3.192 peak 23193 weight 1.00000E+00 volume 2.27861E+05 ppm1 2.770 ppm2 1.879 !2
ASSI {1296} (( resid 88 and name HB2 )) (( resid 135 and name HA1 )) 3.873 2.173 3.634 peak 10665 weight 1.00000E+00 volume 1.03112E+05 ppm1 1.469 ppm2 3.254 !2
ASSI {1297} (( resid 88 and name HB1 )) (( resid 135 and name HA1 )) 3.771 2.071 4.121 peak 10666 weight 1.00000E+00 volume 1.53968E+05 ppm1 1.593 ppm2 3.256 !2
ASSI {1298} (( resid 135 and name HA1 )) (( resid 89 and name HB1 )) 3.361 1.561 1.561 peak 14900 weight 1.00000E+00 volume 2.97384E+05 ppm1 2.016 ppm2 3.246
ASSI {1299} ( resid 136 and name HG2#) (( resid 135 and name HA2 )) 3.316 1.516 1.516 peak 16468 weight 1.00000E+00 volume 1.04096E+06 ppm1 3.869 ppm2 0.914
ASSI {1300} (( resid 89 and name HD2 )) (( resid 135 and name HA1 )) 3.44 1.74 2.42 peak 19864 weight 1.00000E+00 volume 2.32339E+05 ppm1 3.676 ppm2 3.253 !1
ASSI {1301} ( resid 90 and name HB# ) (( resid 135 and name HA1 )) 2.939 1.239 3.359 peak 20056 weight 1.00000E+00 volume 1.01122E+06 ppm1 3.237 ppm2 3.859 !1
ASSI {1302} (( resid 61 and name HG12)) ( resid 136 and name HG1#) 3.016 1.216 1.216 peak 11751 weight 1.00000E+00 volume 2.26458E+06 ppm1 1.521 ppm2 0.991
ASSI {1303} (( resid 151 and name HB1 )) ( resid 136 and name HG1#) 3.757 2.057 3.737 peak 12314 weight 1.00000E+00 volume 4.32161E+05 ppm1 1.178 ppm2 0.964 !2
ASSI {1304} ( resid 6 and name HG2#) ( resid 136 and name HG1#) 2.205 0.505 5.695 peak 13856 weight 1.00000E+00 volume 1.46601E+08 ppm1 0.993 ppm2 0.990 !3
ASSI {1305} ( resid 136 and name HG1#) (( resid 89 and name HB2 )) 3.972 2.272 2.982 peak 14894 weight 1.00000E+00 volume 2.40071E+05 ppm1 2.264 ppm2 0.984 !1
ASSI {1306} ( resid 136 and name HG2#) (( resid 89 and name HB2 )) 3.949 2.149 2.149 peak 14895 weight 1.00000E+00 volume 2.54757E+05 ppm1 2.267 ppm2 0.918
ASSI {1307} (( resid 136 and name HB )) (( resid 176 and name HB )) 2.76 1.06 1.47 peak 16810 weight 1.00000E+00 volume 1.64746E+06 ppm1 1.805 ppm2 1.616 !1
ASSI {1308} (( resid 136 and name HB )) ( resid 136 and name HG1#) 2.816 1.016 1.016 peak 16811 weight 1.00000E+00 volume 4.35361E+06 ppm1 1.802 ppm2 0.978
ASSI {1309} (( resid 61 and name HB )) ( resid 136 and name HG1#) 3.792 2.092 3.051 peak 19499 weight 1.00000E+00 volume 3.65578E+05 ppm1 2.059 ppm2 0.974 !1
ASSI {1310} ( resid 138 and name HG2#) ( resid 136 and name HG1#) 4.034 2.234 2.234 peak 19698 weight 1.00000E+00 volume 6.77258E+05 ppm1 0.322 ppm2 0.978
ASSI {1311} (( resid 89 and name HD2 )) ( resid 136 and name HG1#) 3.213 1.513 2.473 peak 19884 weight 1.00000E+00 volume 1.29633E+06 ppm1 3.667 ppm2 0.979 !2
ASSI {1312} (( resid 89 and name HD1 )) ( resid 136 and name HG1#) 3.179 1.379 1.379 peak 19885 weight 1.00000E+00 volume 1.46404E+06 ppm1 3.617 ppm2 0.975
ASSI {1313} (( resid 46 and name HB )) (( resid 136 and name HB )) 3.434 1.734 3.724 peak 22902 weight 1.00000E+00 volume 2.47433E+05 ppm1 1.804 ppm2 3.636 !3
ASSI {1314} (( resid 96 and name HG12)) (( resid 137 and name HD1 )) 3.838 2.138 2.828 peak 11295 weight 1.00000E+00 volume 1.02742E+05 ppm1 0.915 ppm2 6.902 !1
OR {1314} (( resid 96 and name HG12)) (( resid 137 and name HH2 ))
ASSI {1315} (( resid 137 and name HZ3 )) ( resid 175 and name HD# ) 3.611 1.911 3.831 peak 11846 weight 1.00000E+00 volume 1.72416E+05 ppm1 2.799 ppm2 7.308 !3
ASSI {1316} (( resid 137 and name HB1 )) (( resid 137 and name HB2 )) 2.763 0.963 0.963 peak 12119 weight 1.00000E+00 volume 1.65988E+06 ppm1 3.057 ppm2 2.590
ASSI {1317} (( resid 137 and name HB2 )) (( resid 176 and name HG11)) 3.179 1.479 2.45 peak 12124 weight 1.00000E+00 volume 4.82560E+05 ppm1 2.590 ppm2 0.879 !1
ASSI {1318} (( resid 137 and name HB1 )) (( resid 173 and name HB1 )) 3.687 1.987 4.237 peak 12136 weight 1.00000E+00 volume 1.58973E+05 ppm1 3.066 ppm2 3.516 !2
ASSI {1319} (( resid 137 and name HB1 )) (( resid 137 and name HD1 )) 3.423 1.623 1.623 peak 12146 weight 1.00000E+00 volume 2.66697E+05 ppm1 3.063 ppm2 6.908
OR {1319} (( resid 137 and name HB1 )) (( resid 137 and name HH2 ))
ASSI {1320} (( resid 137 and name HE3 )) (( resid 137 and name HB1 )) 3.138 1.338 1.338 peak 12148 weight 1.00000E+00 volume 5.57701E+05 ppm1 3.065 ppm2 7.327
OR {1320} (( resid 137 and name HZ3 )) (( resid 137 and name HB1 ))
ASSI {1321} (( resid 137 and name HZ3 )) (( resid 137 and name HB2 )) 3.234 1.534 1.963 peak 12149 weight 1.00000E+00 volume 4.30103E+05 ppm1 2.603 ppm2 7.318 !1
ASSI {1322} (( resid 95 and name HB2 )) (( resid 137 and name HH2 )) 3.546 1.846 3.176 peak 15378 weight 1.00000E+00 volume 1.87989E+05 ppm1 2.074 ppm2 6.911 !2
ASSI {1323} (( resid 94 and name HB1 )) (( resid 137 and name HZ2 )) 3.21 1.51 4.769 peak 17646 weight 1.00000E+00 volume 4.46859E+05 ppm1 2.758 ppm2 7.078 !3
ASSI {1324} (( resid 137 and name HB1 )) ( resid 96 and name HG2#) 3.924 2.224 3.724 peak 18112 weight 1.00000E+00 volume 2.82603E+05 ppm1 -0.441 ppm2 3.068 !2
ASSI {1325} (( resid 89 and name HD2 )) (( resid 137 and name HB2 )) 3.712 2.012 4.622 peak 19868 weight 1.00000E+00 volume 1.35402E+05 ppm1 3.683 ppm2 2.605 !2
ASSI {1326} (( resid 137 and name HB2 )) ( resid 139 and name HD# ) 4.221 2.421 2.421 peak 21437 weight 1.00000E+00 volume 1.06941E+05 ppm1 2.589 ppm2 6.167
ASSI {1327} (( resid 89 and name HG1 )) (( resid 137 and name HE3 )) 3.312 1.612 2.222 peak 23118 weight 1.00000E+00 volume 3.34839E+05 ppm1 1.917 ppm2 7.329 !1
ASSI {1328} (( resid 163 and name HB2 )) (( resid 137 and name HD1 )) 3.637 1.937 3.807 peak 23139 weight 1.00000E+00 volume 1.57536E+05 ppm1 3.289 ppm2 6.921 !2
ASSI {1329} (( resid 163 and name HB1 )) (( resid 137 and name HD1 )) 3.538 1.838 5.078 peak 23140 weight 1.00000E+00 volume 1.97939E+05 ppm1 2.497 ppm2 6.928 !3
ASSI {1330} (( resid 138 and name HG11)) ( resid 138 and name HG2#) 3.333 1.534 1.534 peak 10532 weight 1.00000E+00 volume 1.01099E+06 ppm1 1.488 ppm2 0.316
ASSI {1331} (( resid 138 and name HG12)) ( resid 138 and name HG2#) 3.682 1.882 1.882 peak 10533 weight 1.00000E+00 volume 4.46774E+05 ppm1 0.664 ppm2 0.338
ASSI {1332} (( resid 138 and name HG11)) (( resid 138 and name HG12)) 2.851 1.051 1.051 peak 10540 weight 1.00000E+00 volume 1.23894E+06 ppm1 0.658 ppm2 1.482
ASSI {1333} (( resid 61 and name HG12)) (( resid 138 and name HG12)) 2.866 1.066 1.066 peak 10541 weight 1.00000E+00 volume 1.19255E+06 ppm1 0.657 ppm2 1.521
ASSI {1334} (( resid 138 and name HG12)) (( resid 176 and name HG12)) 3.168 1.369 1.369 peak 10542 weight 1.00000E+00 volume 4.88395E+05 ppm1 0.656 ppm2 1.385
ASSI {1335} (( resid 138 and name HG12)) (( resid 61 and name HB )) 3.606 1.806 1.806 peak 10546 weight 1.00000E+00 volume 1.80501E+05 ppm1 0.664 ppm2 2.053
ASSI {1336} ( resid 138 and name HG2#) ( resid 151 and name HD# ) 4.311 2.511 2.511 peak 10559 weight 1.00000E+00 volume 3.67366E+05 ppm1 0.760 ppm2 0.314
ASSI {1337} ( resid 138 and name HG2#) (( resid 176 and name HG11)) 3.73 2.03 3.01 peak 11552 weight 1.00000E+00 volume 3.83391E+05 ppm1 0.892 ppm2 0.326 !1
ASSI {1338} (( resid 61 and name HG11)) ( resid 138 and name HG2#) 3.844 2.144 2.694 peak 11757 weight 1.00000E+00 volume 3.20527E+05 ppm1 1.172 ppm2 0.331 !1
ASSI {1339} ( resid 138 and name HG2#) (( resid 149 and name HB2 )) 3.535 1.835 2.755 peak 11926 weight 1.00000E+00 volume 6.04755E+05 ppm1 1.548 ppm2 0.324 !1
ASSI {1340} (( resid 149 and name HG2 )) ( resid 138 and name HG2#) 4.184 2.384 2.384 peak 12107 weight 1.00000E+00 volume 1.60589E+05 ppm1 2.494 ppm2 0.316
ASSI {1341} ( resid 138 and name HG2#) ( resid 176 and name HG2#) 4.046 2.246 2.246 peak 12404 weight 1.00000E+00 volume 6.67639E+05 ppm1 0.760 ppm2 0.323
ASSI {1342} ( resid 138 and name HG2#) (( resid 174 and name HG1 )) 3.966 2.166 2.166 peak 14493 weight 1.00000E+00 volume 2.40968E+05 ppm1 1.545 ppm2 0.322
ASSI {1343} ( resid 61 and name HD1#) ( resid 138 and name HG2#) 3.748 1.948 1.948 peak 14735 weight 1.00000E+00 volume 1.21539E+06 ppm1 0.665 ppm2 0.317
ASSI {1344} ( resid 138 and name HG2#) (( resid 174 and name HB2 )) 4.531 2.731 2.731 peak 15397 weight 1.00000E+00 volume 9.16682E+04 ppm1 1.663 ppm2 0.325
ASSI {1345} ( resid 138 and name HG2#) (( resid 174 and name HB1 )) 4.454 2.654 2.654 peak 15398 weight 1.00000E+00 volume 1.07707E+05 ppm1 1.723 ppm2 0.323
ASSI {1346} ( resid 138 and name HG2#) (( resid 139 and name HB1 )) 4.295 2.495 2.495 peak 15807 weight 1.00000E+00 volume 1.38140E+05 ppm1 3.056 ppm2 0.324
ASSI {1347} ( resid 138 and name HG2#) ( resid 61 and name HG2#) 3.798 1.998 1.998 peak 15976 weight 1.00000E+00 volume 1.09949E+06 ppm1 0.677 ppm2 0.317
ASSI {1348} ( resid 138 and name HG2#) (( resid 174 and name HD1 )) 4.397 2.597 2.597 peak 16574 weight 1.00000E+00 volume 1.12190E+05 ppm1 2.157 ppm2 0.320
ASSI {1349} ( resid 176 and name HD1#) ( resid 138 and name HG2#) 3.788 1.989 1.989 peak 17434 weight 1.00000E+00 volume 1.07308E+06 ppm1 0.659 ppm2 0.318
ASSI {1350} ( resid 138 and name HG2#) (( resid 145 and name HB2 )) 4.489 2.688 2.688 peak 18631 weight 1.00000E+00 volume 9.68311E+04 ppm1 1.880 ppm2 0.316
ASSI {1351} ( resid 138 and name HG2#) (( resid 176 and name HG12)) 3.466 1.666 1.666 peak 19700 weight 1.00000E+00 volume 7.39637E+05 ppm1 0.327 ppm2 1.381
ASSI {1352} ( resid 138 and name HG2#) (( resid 149 and name HB1 )) 3.283 1.483 1.483 peak 19702 weight 1.00000E+00 volume 1.18657E+06 ppm1 0.323 ppm2 1.744
ASSI {1353} (( resid 61 and name HB )) ( resid 138 and name HG2#) 3.582 1.782 1.782 peak 19704 weight 1.00000E+00 volume 6.06781E+05 ppm1 0.324 ppm2 2.049
ASSI {1354} (( resid 149 and name HG1 )) ( resid 138 and name HG2#) 3.575 1.776 1.776 peak 19705 weight 1.00000E+00 volume 5.90740E+05 ppm1 0.322 ppm2 2.321
ASSI {1355} (( resid 147 and name HA2 )) ( resid 138 and name HG2#) 4.245 2.545 4.115 peak 19712 weight 1.00000E+00 volume 1.58161E+05 ppm1 0.331 ppm2 4.311 !2
ASSI {1356} ( resid 138 and name HG2#) ( resid 140 and name HE# ) 3.58 1.78 1.78 peak 19721 weight 1.00000E+00 volume 1.17454E+06 ppm1 0.323 ppm2 6.657
ASSI {1357} ( resid 138 and name HG2#) ( resid 140 and name HD# ) 4.165 2.365 2.365 peak 19722 weight 1.00000E+00 volume 3.59311E+05 ppm1 0.321 ppm2 7.120
ASSI {1358} ( resid 61 and name HG2#) ( resid 138 and name HD1#) 2.777 0.977 0.977 peak 20722 weight 1.00000E+00 volume 1.50421E+07 ppm1 0.785 ppm2 0.684
ASSI {1359} ( resid 138 and name HG2#) ( resid 138 and name HD1#) 3.163 1.363 1.363 peak 20724 weight 1.00000E+00 volume 4.88488E+06 ppm1 0.786 ppm2 0.324
ASSI {1360} (( resid 61 and name HB )) ( resid 138 and name HD1#) 3.08 1.28 1.28 peak 20732 weight 1.00000E+00 volume 2.08076E+06 ppm1 0.786 ppm2 2.042
ASSI {1361} (( resid 174 and name HB2 )) ( resid 138 and name HD1#) 3.211 1.511 2.741 peak 20733 weight 1.00000E+00 volume 1.33931E+06 ppm1 0.783 ppm2 1.656 !2
ASSI {1362} (( resid 174 and name HD1 )) ( resid 138 and name HD1#) 3.564 1.864 2.454 peak 20734 weight 1.00000E+00 volume 5.75661E+05 ppm1 0.788 ppm2 2.145 !1
ASSI {1363} (( resid 60 and name HB1 )) ( resid 138 and name HD1#) 3.706 2.006 3.876 peak 20735 weight 1.00000E+00 volume 4.37871E+05 ppm1 0.783 ppm2 2.355 !2
ASSI {1364} ( resid 138 and name HG2#) ( resid 139 and name HD# ) 4.461 2.661 2.661 peak 23871 weight 1.00000E+00 volume 2.03390E+05 ppm1 0.327 ppm2 6.169
ASSI {1365} ( resid 170 and name HG1#) (( resid 139 and name HB2 )) 3.24 1.54 2.14 peak 10853 weight 1.00000E+00 volume 1.32144E+06 ppm1 0.471 ppm2 2.963 !1
ASSI {1366} (( resid 149 and name HB1 )) (( resid 139 and name HB2 )) 3.31 1.61 3.18 peak 11932 weight 1.00000E+00 volume 3.44550E+05 ppm1 1.758 ppm2 2.984 !2
ASSI {1367} ( resid 170 and name HG1#) (( resid 139 and name HB1 )) 3.847 2.047 2.047 peak 15805 weight 1.00000E+00 volume 3.13639E+05 ppm1 3.050 ppm2 0.476
ASSI {1368} (( resid 139 and name HB1 )) (( resid 150 and name HB2 )) 3.466 1.666 1.666 peak 15813 weight 1.00000E+00 volume 2.35204E+05 ppm1 3.057 ppm2 3.568
ASSI {1369} (( resid 139 and name HB2 )) (( resid 173 and name HB1 )) 3.447 1.747 2.167 peak 15814 weight 1.00000E+00 volume 2.69883E+05 ppm1 2.966 ppm2 3.516 !1
ASSI {1370} (( resid 139 and name HB2 )) ( resid 139 and name HE# ) 3.724 1.924 1.924 peak 15816 weight 1.00000E+00 volume 2.77827E+05 ppm1 2.968 ppm2 5.455
ASSI {1371} (( resid 139 and name HB1 )) ( resid 139 and name HE# ) 3.781 1.981 1.981 peak 15818 weight 1.00000E+00 volume 2.26375E+05 ppm1 3.050 ppm2 5.451
ASSI {1372} (( resid 139 and name HB1 )) ( resid 139 and name HD# ) 3.545 1.745 1.745 peak 15819 weight 1.00000E+00 volume 4.13868E+05 ppm1 3.054 ppm2 6.174
ASSI {1373} (( resid 163 and name HB1 )) ( resid 139 and name HD# ) 3.939 2.139 2.139 peak 17478 weight 1.00000E+00 volume 1.71274E+05 ppm1 2.503 ppm2 6.183
ASSI {1374} ( resid 98 and name HD1#) (( resid 139 and name HZ )) 4.285 2.485 2.485 peak 17954 weight 1.00000E+00 volume 1.44697E+05 ppm1 0.302 ppm2 6.248
ASSI {1375} ( resid 165 and name HB# ) (( resid 139 and name HB1 )) 4.049 2.349 2.999 peak 19819 weight 1.00000E+00 volume 2.03162E+05 ppm1 0.817 ppm2 3.057 !1
ASSI {1376} (( resid 139 and name HB2 )) (( resid 150 and name HB1 )) 3.091 1.391 2.441 peak 20140 weight 1.00000E+00 volume 5.89989E+05 ppm1 2.527 ppm2 2.972 !2
ASSI {1377} (( resid 139 and name HB2 )) (( resid 150 and name HB2 )) 3.338 1.538 1.538 peak 20142 weight 1.00000E+00 volume 2.81025E+05 ppm1 3.578 ppm2 2.960
ASSI {1378} ( resid 98 and name HG2#) (( resid 139 and name HZ )) 3.207 1.407 1.407 peak 20393 weight 1.00000E+00 volume 1.46648E+06 ppm1 0.412 ppm2 6.244
ASSI {1379} (( resid 139 and name HB2 )) ( resid 151 and name HD# ) 4.097 2.397 3.547 peak 21017 weight 1.00000E+00 volume 1.94202E+05 ppm1 0.764 ppm2 2.979 !2
ASSI {1380} (( resid 174 and name HB2 )) ( resid 139 and name HE# ) 4.231 2.531 5.281 peak 22502 weight 1.00000E+00 volume 9.49335E+04 ppm1 1.667 ppm2 5.437 !2
ASSI {1381} (( resid 170 and name HB )) ( resid 139 and name HD# ) 4.235 2.435 2.435 peak 23720 weight 1.00000E+00 volume 9.53588E+04 ppm1 1.612 ppm2 6.170
ASSI {1382} (( resid 149 and name HB2 )) ( resid 140 and name HE# ) 3.856 2.056 2.056 peak 11944 weight 1.00000E+00 volume 2.01846E+05 ppm1 1.549 ppm2 6.645
ASSI {1383} (( resid 149 and name HG1 )) ( resid 140 and name HE# ) 3.768 1.967 1.967 peak 12112 weight 1.00000E+00 volume 2.40511E+05 ppm1 2.318 ppm2 6.638
ASSI {1384} (( resid 149 and name HG2 )) ( resid 140 and name HD# ) 3.952 2.152 2.152 peak 12114 weight 1.00000E+00 volume 1.62773E+05 ppm1 2.496 ppm2 7.130
ASSI {1385} (( resid 173 and name HB1 )) (( resid 140 and name HB1 )) 3.096 1.396 3.116 peak 14349 weight 1.00000E+00 volume 5.96400E+05 ppm1 3.315 ppm2 3.505 !2
ASSI {1386} (( resid 149 and name HB1 )) (( resid 140 and name HB1 )) 3.494 1.794 4.494 peak 14351 weight 1.00000E+00 volume 2.32042E+05 ppm1 3.335 ppm2 1.762 !3
ASSI {1387} (( resid 147 and name HA1 )) (( resid 140 and name HB2 )) 3.939 2.139 2.139 peak 14355 weight 1.00000E+00 volume 8.40623E+04 ppm1 3.584 ppm2 3.883
ASSI {1388} ( resid 140 and name HD# ) (( resid 140 and name HB2 )) 3.862 2.062 2.062 peak 14368 weight 1.00000E+00 volume 2.01444E+05 ppm1 3.593 ppm2 7.117
ASSI {1389} ( resid 140 and name HD# ) (( resid 140 and name HB1 )) 3.471 1.671 1.671 peak 14369 weight 1.00000E+00 volume 4.57818E+05 ppm1 3.306 ppm2 7.109
ASSI {1390} (( resid 174 and name HG1 )) ( resid 140 and name HE# ) 3.135 1.335 1.335 peak 14507 weight 1.00000E+00 volume 1.11728E+06 ppm1 1.547 ppm2 6.638
ASSI {1391} (( resid 174 and name HG2 )) ( resid 140 and name HE# ) 3.191 1.391 1.391 peak 14508 weight 1.00000E+00 volume 9.78393E+05 ppm1 1.288 ppm2 6.634
ASSI {1392} (( resid 147 and name HA1 )) (( resid 140 and name HB1 )) 2.936 1.236 1.606 peak 16455 weight 1.00000E+00 volume 9.04512E+05 ppm1 3.896 ppm2 3.326 !1
ASSI {1393} (( resid 174 and name HD1 )) ( resid 140 and name HE# ) 3.082 1.282 1.282 peak 16586 weight 1.00000E+00 volume 1.26294E+06 ppm1 2.167 ppm2 6.635
ASSI {1394} (( resid 174 and name HD2 )) ( resid 140 and name HE# ) 2.979 1.179 1.179 peak 16589 weight 1.00000E+00 volume 1.69960E+06 ppm1 2.379 ppm2 6.639
ASSI {1395} ( resid 140 and name HD# ) (( resid 145 and name HB1 )) 4.194 2.394 2.394 peak 18639 weight 1.00000E+00 volume 1.13220E+05 ppm1 2.941 ppm2 7.124
ASSI {1396} (( resid 171 and name HB1 )) (( resid 140 and name HB2 )) 3.322 1.622 3.722 peak 21894 weight 1.00000E+00 volume 3.51491E+05 ppm1 1.484 ppm2 3.594 !1
ASSI {1397} (( resid 147 and name HA2 )) (( resid 140 and name HB1 )) 3.708 1.908 1.908 peak 22109 weight 1.00000E+00 volume 1.37528E+05 ppm1 3.319 ppm2 4.301
ASSI {1398} (( resid 141 and name HB1 )) ( resid 142 and name HD2#) 3.876 2.076 2.076 peak 11583 weight 1.00000E+00 volume 3.06328E+05 ppm1 0.894 ppm2 2.534
ASSI {1399} (( resid 141 and name HG1 )) ( resid 142 and name HD2#) 4.332 2.532 2.532 peak 11585 weight 1.00000E+00 volume 1.24221E+05 ppm1 0.894 ppm2 2.651
ASSI {1400} (( resid 141 and name HB2 )) ( resid 142 and name HB# ) 3.615 1.915 2.505 peak 12470 weight 1.00000E+00 volume 1.65252E+05 ppm1 1.462 ppm2 2.371 !1
ASSI {1401} (( resid 141 and name HB1 )) (( resid 147 and name HA1 )) 3.231 1.43 1.43 peak 12479 weight 1.00000E+00 volume 4.15973E+05 ppm1 2.522 ppm2 3.887
ASSI {1402} (( resid 141 and name HB1 )) ( resid 150 and name HE# ) 3.939 2.139 2.139 peak 12486 weight 1.00000E+00 volume 1.76946E+05 ppm1 2.525 ppm2 6.697
ASSI {1403} (( resid 141 and name HB2 )) ( resid 150 and name HE# ) 3.703 1.903 1.903 peak 12487 weight 1.00000E+00 volume 2.84854E+05 ppm1 2.366 ppm2 6.687
ASSI {1404} (( resid 141 and name HG1 )) ( resid 169 and name HB# ) 3.075 1.375 2.065 peak 12559 weight 1.00000E+00 volume 2.13165E+06 ppm1 1.451 ppm2 2.634 !1
ASSI {1405} (( resid 141 and name HB1 )) (( resid 171 and name HB1 )) 3.012 1.312 5.242 peak 13667 weight 1.00000E+00 volume 7.57285E+05 ppm1 1.479 ppm2 2.535 !2
ASSI {1406} (( resid 141 and name HB1 )) (( resid 147 and name HA2 )) 3.032 1.232 1.232 peak 16462 weight 1.00000E+00 volume 7.28397E+05 ppm1 4.305 ppm2 2.528
ASSI {1407} (( resid 141 and name HG1 )) (( resid 141 and name HG2 )) 2.388 0.5875 0.5875 peak 17852 weight 1.00000E+00 volume 6.29801E+06 ppm1 2.332 ppm2 2.634
ASSI {1408} (( resid 141 and name HG1 )) (( resid 170 and name HB )) 2.982 1.282 3.163 peak 17858 weight 1.00000E+00 volume 8.40627E+05 ppm1 2.643 ppm2 1.614 !3
ASSI {1409} (( resid 141 and name HG2 )) ( resid 142 and name HD1#) 3.184 1.384 1.384 peak 17860 weight 1.00000E+00 volume 1.45652E+06 ppm1 2.333 ppm2 0.968
ASSI {1410} (( resid 141 and name HG1 )) ( resid 142 and name HD1#) 3.373 1.673 2.143 peak 17861 weight 1.00000E+00 volume 9.32912E+05 ppm1 2.641 ppm2 0.962 !1
ASSI {1411} (( resid 141 and name HG2 )) ( resid 170 and name HG1#) 4.021 2.321 2.66 peak 17866 weight 1.00000E+00 volume 2.22511E+05 ppm1 2.330 ppm2 0.481 !1
ASSI {1412} (( resid 141 and name HG1 )) ( resid 170 and name HG1#) 4.67 2.87 2.87 peak 17867 weight 1.00000E+00 volume 7.54285E+04 ppm1 2.642 ppm2 0.470
ASSI {1413} (( resid 141 and name HG1 )) (( resid 147 and name HA1 )) 3.435 1.735 2.275 peak 17868 weight 1.00000E+00 volume 2.53557E+05 ppm1 2.651 ppm2 3.884 !1
ASSI {1414} (( resid 141 and name HG2 )) ( resid 150 and name HE# ) 3.856 2.056 2.056 peak 17878 weight 1.00000E+00 volume 2.04217E+05 ppm1 2.329 ppm2 6.689
ASSI {1415} (( resid 141 and name HG1 )) (( resid 142 and name HG )) 3.231 1.531 3.941 peak 18282 weight 1.00000E+00 volume 4.02233E+05 ppm1 1.573 ppm2 2.655 !2
ASSI {1416} (( resid 141 and name HG2 )) ( resid 143 and name HG# ) 2.666 0.966 5.386 peak 18945 weight 1.00000E+00 volume 2.14337E+06 ppm1 2.338 ppm2 2.050 !2
ASSI {1417} (( resid 141 and name HG1 )) (( resid 147 and name HA2 )) 3.2 1.5 3.941 peak 22823 weight 1.00000E+00 volume 4.61596E+05 ppm1 4.302 ppm2 2.643 !3
ASSI {1418} ( resid 143 and name HG# ) ( resid 142 and name HD1#) 3.39 1.59 1.59 peak 11379 weight 1.00000E+00 volume 8.78900E+05 ppm1 2.043 ppm2 0.966
ASSI {1419} ( resid 146 and name HG# ) ( resid 142 and name HD2#) 2.862 1.162 3.622 peak 11572 weight 1.00000E+00 volume 3.73822E+06 ppm1 0.894 ppm2 1.614 !4
ASSI {1420} ( resid 142 and name HD2#) (( resid 143 and name HD1 )) 3.429 1.729 2.489 peak 11592 weight 1.00000E+00 volume 7.83211E+05 ppm1 0.896 ppm2 3.671 !1
ASSI {1421} (( resid 147 and name HA1 )) ( resid 142 and name HD2#) 3.28 1.48 1.48 peak 11593 weight 1.00000E+00 volume 1.19371E+06 ppm1 0.895 ppm2 3.892
ASSI {1422} (( resid 147 and name HA2 )) ( resid 142 and name HD2#) 3.2 1.4 1.4 peak 11594 weight 1.00000E+00 volume 1.48836E+06 ppm1 0.893 ppm2 4.304
ASSI {1423} (( resid 147 and name HA2 )) ( resid 142 and name HD1#) 3.516 1.716 1.716 peak 11595 weight 1.00000E+00 volume 6.69944E+05 ppm1 0.974 ppm2 4.320
ASSI {1424} (( resid 171 and name HG2 )) ( resid 142 and name HD1#) 3.237 1.437 1.437 peak 12430 weight 1.00000E+00 volume 1.27430E+06 ppm1 2.331 ppm2 0.980
ASSI {1425} ( resid 142 and name HB# ) ( resid 142 and name HD1#) 3.341 1.542 1.542 peak 12466 weight 1.00000E+00 volume 9.44121E+05 ppm1 1.453 ppm2 0.978
ASSI {1426} ( resid 142 and name HB# ) ( resid 142 and name HD2#) 3.261 1.461 1.461 peak 12467 weight 1.00000E+00 volume 1.21096E+06 ppm1 1.452 ppm2 0.898
ASSI {1427} ( resid 142 and name HB# ) (( resid 145 and name HB2 )) 3.351 1.651 3.86 peak 12468 weight 1.00000E+00 volume 3.23322E+05 ppm1 1.462 ppm2 1.891 !2
ASSI {1428} ( resid 142 and name HB# ) ( resid 143 and name HG# ) 3.515 1.715 1.715 peak 12469 weight 1.00000E+00 volume 1.95245E+05 ppm1 1.457 ppm2 2.039
ASSI {1429} ( resid 142 and name HB# ) (( resid 143 and name HD1 )) 3.142 1.342 1.342 peak 12472 weight 1.00000E+00 volume 4.98012E+05 ppm1 1.461 ppm2 3.667
ASSI {1430} (( resid 147 and name HA1 )) ( resid 142 and name HB# ) 3.713 2.013 2.623 peak 12473 weight 1.00000E+00 volume 1.30646E+05 ppm1 1.467 ppm2 3.872 !1
ASSI {1431} (( resid 147 and name HA2 )) ( resid 142 and name HB# ) 3.819 2.019 2.019 peak 12475 weight 1.00000E+00 volume 8.43332E+04 ppm1 1.456 ppm2 4.311
ASSI {1432} ( resid 169 and name HB# ) ( resid 142 and name HD1#) 3.839 2.139 2.549 peak 12549 weight 1.00000E+00 volume 1.04160E+06 ppm1 1.452 ppm2 0.964 !1
ASSI {1433} ( resid 142 and name HD1#) (( resid 143 and name HD1 )) 3.067 1.267 1.267 peak 16343 weight 1.00000E+00 volume 2.00187E+06 ppm1 3.667 ppm2 0.959
ASSI {1434} ( resid 142 and name HD1#) (( resid 143 and name HD2 )) 3.051 1.351 2.131 peak 16344 weight 1.00000E+00 volume 2.10225E+06 ppm1 3.618 ppm2 0.962 !1
ASSI {1435} (( resid 146 and name HB1 )) ( resid 142 and name HD2#) 3.468 1.668 1.668 peak 20205 weight 1.00000E+00 volume 7.06788E+05 ppm1 1.579 ppm2 0.915
ASSI {1436} (( resid 143 and name HB1 )) ( resid 142 and name HD2#) 3.401 1.701 3.541 peak 21294 weight 1.00000E+00 volume 8.38118E+05 ppm1 0.892 ppm2 1.839 !2
ASSI {1437} (( resid 171 and name HB1 )) ( resid 143 and name HG# ) 2.847 1.147 2.127 peak 11377 weight 1.00000E+00 volume 1.22944E+06 ppm1 2.046 ppm2 1.487 !2
ASSI {1438} ( resid 143 and name HG# ) (( resid 143 and name HD1 )) 2.642 0.842 0.842 peak 11384 weight 1.00000E+00 volume 2.41878E+06 ppm1 2.041 ppm2 3.673
ASSI {1439} (( resid 171 and name HG2 )) (( resid 143 and name HD1 )) 3.23 1.43 1.43 peak 12441 weight 1.00000E+00 volume 4.27095E+05 ppm1 2.332 ppm2 3.679
ASSI {1440} (( resid 143 and name HB1 )) (( resid 143 and name HB2 )) 2.445 0.645 0.645 peak 13539 weight 1.00000E+00 volume 5.13997E+06 ppm1 2.441 ppm2 1.820
ASSI {1441} (( resid 143 and name HB2 )) (( resid 143 and name HD2 )) 3.047 1.247 1.247 peak 13545 weight 1.00000E+00 volume 6.97260E+05 ppm1 2.447 ppm2 3.617
ASSI {1442} (( resid 143 and name HB2 )) (( resid 143 and name HD1 )) 3.121 1.321 1.321 peak 13546 weight 1.00000E+00 volume 5.59065E+05 ppm1 2.442 ppm2 3.681
ASSI {1443} ( resid 146 and name HG# ) (( resid 143 and name HD1 )) 2.87 1.17 4.95 peak 14479 weight 1.00000E+00 volume 1.14440E+06 ppm1 1.614 ppm2 3.653 !3
ASSI {1444} ( resid 172 and name HB# ) (( resid 143 and name HB2 )) 3.594 1.794 1.794 peak 15288 weight 1.00000E+00 volume 1.81045E+05 ppm1 4.211 ppm2 2.434
ASSI {1445} ( resid 172 and name HB# ) (( resid 143 and name HB1 )) 3.477 1.677 1.677 peak 15290 weight 1.00000E+00 volume 2.28112E+05 ppm1 4.220 ppm2 1.817
ASSI {1446} (( resid 143 and name HD1 )) (( resid 143 and name HD2 )) 2.28 0.4805 0.4805 peak 16320 weight 1.00000E+00 volume 9.55607E+06 ppm1 3.617 ppm2 3.672
ASSI {1447} (( resid 144 and name HB1 )) (( resid 143 and name HD2 )) 3.558 1.858 4.068 peak 16328 weight 1.00000E+00 volume 1.91176E+05 ppm1 3.608 ppm2 2.737 !1
ASSI {1448} (( resid 143 and name HB1 )) (( resid 143 and name HD1 )) 2.685 0.985 1.545 peak 16335 weight 1.00000E+00 volume 2.10057E+06 ppm1 3.681 ppm2 1.825 !1
ASSI {1449} (( resid 143 and name HB1 )) (( resid 143 and name HD2 )) 2.619 0.919 1.499 peak 16336 weight 1.00000E+00 volume 2.64617E+06 ppm1 3.615 ppm2 1.824 !1
ASSI {1450} ( resid 145 and name HD# ) (( resid 143 and name HD2 )) 4.169 2.469 5.099 peak 16363 weight 1.00000E+00 volume 1.09524E+05 ppm1 3.621 ppm2 6.727 !3
ASSI {1451} (( resid 144 and name HB1 )) (( resid 143 and name HB1 )) 3.088 1.388 3.638 peak 16510 weight 1.00000E+00 volume 6.11987E+05 ppm1 2.715 ppm2 1.820 !2
ASSI {1452} (( resid 146 and name HB1 )) (( resid 143 and name HD1 )) 3.634 1.934 4.024 peak 20209 weight 1.00000E+00 volume 1.63448E+05 ppm1 1.597 ppm2 3.646 !2
ASSI {1453} (( resid 171 and name HG1 )) (( resid 143 and name HD2 )) 3.099 1.399 2.409 peak 21514 weight 1.00000E+00 volume 5.99985E+05 ppm1 2.542 ppm2 3.616 !2
ASSI {1454} (( resid 171 and name HB1 )) (( resid 143 and name HD1 )) 3.248 1.448 1.448 peak 21893 weight 1.00000E+00 volume 4.09751E+05 ppm1 1.483 ppm2 3.677
ASSI {1455} ( resid 172 and name HB# ) (( resid 143 and name HD1 )) 3.238 1.538 3.358 peak 22452 weight 1.00000E+00 volume 4.04583E+05 ppm1 4.222 ppm2 3.683 !3
ASSI {1456} (( resid 144 and name HB1 )) (( resid 146 and name HD1 )) 2.722 1.022 3.502 peak 11812 weight 1.00000E+00 volume 1.95671E+06 ppm1 3.238 ppm2 2.719 !3
ASSI {1457} (( resid 144 and name HB1 )) ( resid 146 and name HG# ) 2.827 1.127 2.667 peak 14474 weight 1.00000E+00 volume 1.39358E+06 ppm1 1.611 ppm2 2.721 !1
ASSI {1458} ( resid 146 and name HG# ) (( resid 144 and name HD22)) 3.346 1.646 3.296 peak 14483 weight 1.00000E+00 volume 3.20932E+05 ppm1 1.615 ppm2 6.780 !2
ASSI {1459} ( resid 172 and name HB# ) (( resid 144 and name HB1 )) 3.641 1.941 3.901 peak 15285 weight 1.00000E+00 volume 1.64043E+05 ppm1 4.217 ppm2 2.725 !3
ASSI {1460} (( resid 144 and name HB1 )) (( resid 144 and name HB2 )) 2.264 0.4645 0.4645 peak 16502 weight 1.00000E+00 volume 1.09698E+07 ppm1 2.560 ppm2 2.705
ASSI {1461} (( resid 144 and name HB1 )) (( resid 174 and name HD2 )) 2.769 1.069 4.969 peak 16503 weight 1.00000E+00 volume 1.41770E+06 ppm1 2.715 ppm2 2.363 !2
ASSI {1462} (( resid 144 and name HB1 )) (( resid 174 and name HG2 )) 3.405 1.705 5.125 peak 16513 weight 1.00000E+00 volume 2.73654E+05 ppm1 2.717 ppm2 1.270 !2
ASSI {1463} (( resid 144 and name HB1 )) (( resid 146 and name HD2 )) 2.583 0.883 3.323 peak 16515 weight 1.00000E+00 volume 3.11442E+06 ppm1 2.715 ppm2 3.170 !4
ASSI {1464} (( resid 146 and name HB2 )) (( resid 145 and name HB1 )) 2.858 1.158 4.008 peak 12278 weight 1.00000E+00 volume 1.17323E+06 ppm1 1.900 ppm2 2.933 !2
ASSI {1465} ( resid 146 and name HG# ) (( resid 145 and name HB2 )) 2.298 0.598 1.848 peak 14471 weight 1.00000E+00 volume 9.41217E+06 ppm1 1.614 ppm2 1.877 !1
ASSI {1466} (( resid 145 and name HB1 )) (( resid 145 and name HB2 )) 2.747 0.947 0.947 peak 18632 weight 1.00000E+00 volume 1.73489E+06 ppm1 1.881 ppm2 2.929
ASSI {1467} ( resid 172 and name HB# ) (( resid 145 and name HB1 )) 3.769 2.069 3.199 peak 23537 weight 1.00000E+00 volume 1.19366E+05 ppm1 2.948 ppm2 4.228 !2
ASSI {1468} ( resid 146 and name HG# ) (( resid 146 and name HD2 )) 2.334 0.534 0.534 peak 11814 weight 1.00000E+00 volume 7.81394E+06 ppm1 3.181 ppm2 1.617
ASSI {1469} (( resid 146 and name HB2 )) (( resid 74 and name HG1 )) 3.345 1.645 4.065 peak 14846 weight 1.00000E+00 volume 3.08359E+05 ppm1 2.871 ppm2 1.918 !1
ASSI {1470} ( resid 146 and name HG# ) (( resid 74 and name HG1 )) 3.615 1.915 2.426 peak 14849 weight 1.00000E+00 volume 1.64597E+05 ppm1 2.874 ppm2 1.614 !1
ASSI {1471} (( resid 147 and name HA1 )) (( resid 146 and name HB2 )) 3.41 1.61 1.61 peak 20211 weight 1.00000E+00 volume 2.60884E+05 ppm1 1.920 ppm2 3.872
ASSI {1472} (( resid 148 and name HB1 )) (( resid 147 and name HA1 )) 3.582 1.882 2.422 peak 11958 weight 1.00000E+00 volume 1.84571E+05 ppm1 1.668 ppm2 3.890 !1
ASSI {1473} (( resid 147 and name HA2 )) (( resid 149 and name HB2 )) 2.979 1.279 5.119 peak 12246 weight 1.00000E+00 volume 8.52434E+05 ppm1 4.312 ppm2 1.563 !2
ASSI {1474} (( resid 171 and name HG2 )) (( resid 147 and name HA1 )) 3.396 1.696 3.816 peak 12443 weight 1.00000E+00 volume 2.69772E+05 ppm1 2.338 ppm2 3.870 !3
ASSI {1475} (( resid 147 and name HA1 )) (( resid 147 and name HA2 )) 2.424 0.624 0.624 peak 16441 weight 1.00000E+00 volume 5.77129E+06 ppm1 3.891 ppm2 4.298
ASSI {1476} (( resid 149 and name HG2 )) (( resid 147 and name HA1 )) 3.014 1.314 4.734 peak 16458 weight 1.00000E+00 volume 7.68457E+05 ppm1 3.888 ppm2 2.493 !3
ASSI {1477} (( resid 148 and name HG2 )) (( resid 148 and name HB1 )) 2.536 0.736 0.736 peak 11949 weight 1.00000E+00 volume 3.61547E+06 ppm1 1.660 ppm2 1.815
OR {1477} (( resid 148 and name HB1 )) (( resid 148 and name HB2 ))
ASSI {1478} (( resid 148 and name HD2 )) (( resid 148 and name HB2 )) 2.836 1.136 1.656 peak 11952 weight 1.00000E+00 volume 1.26411E+06 ppm1 1.813 ppm2 3.131 !1
ASSI {1479} (( resid 148 and name HD2 )) (( resid 148 and name HB1 )) 2.881 1.081 1.081 peak 11954 weight 1.00000E+00 volume 1.08952E+06 ppm1 1.670 ppm2 3.122
ASSI {1480} (( resid 148 and name HD1 )) (( resid 148 and name HB1 )) 3.135 1.435 2.185 peak 11955 weight 1.00000E+00 volume 5.55616E+05 ppm1 1.665 ppm2 3.270 !1
ASSI {1481} (( resid 148 and name HB1 )) ( resid 150 and name HE# ) 3.705 2.005 2.985 peak 11966 weight 1.00000E+00 volume 2.70953E+05 ppm1 1.668 ppm2 6.714 !2
ASSI {1482} (( resid 148 and name HB1 )) ( resid 58 and name HD# ) 3.606 1.806 1.806 peak 11967 weight 1.00000E+00 volume 3.47908E+05 ppm1 1.667 ppm2 7.219
ASSI {1483} (( resid 148 and name HB1 )) (( resid 148 and name HE )) 3.476 1.676 1.676 peak 11969 weight 1.00000E+00 volume 2.21093E+05 ppm1 1.665 ppm2 7.527
ASSI {1484} (( resid 148 and name HG1 )) (( resid 148 and name HD1 )) 2.624 0.824 0.824 peak 12514 weight 1.00000E+00 volume 2.58691E+06 ppm1 3.256 ppm2 1.493
ASSI {1485} (( resid 148 and name HD1 )) (( resid 76 and name HB1 )) 3.288 1.588 6.368 peak 12515 weight 1.00000E+00 volume 3.61057E+05 ppm1 3.263 ppm2 1.278 !3
ASSI {1486} (( resid 148 and name HD2 )) ( resid 76 and name HD2#) 3.739 2.039 3.769 peak 12517 weight 1.00000E+00 volume 3.92831E+05 ppm1 3.133 ppm2 0.594 !2
ASSI {1487} (( resid 148 and name HD2 )) ( resid 58 and name HE# ) 2.932 1.232 3.622 peak 12524 weight 1.00000E+00 volume 1.94523E+06 ppm1 3.131 ppm2 6.839 !3
ASSI {1488} (( resid 148 and name HD2 )) (( resid 148 and name HE )) 2.952 1.152 1.152 peak 12525 weight 1.00000E+00 volume 8.90617E+05 ppm1 3.125 ppm2 7.528
ASSI {1489} (( resid 148 and name HD1 )) (( resid 148 and name HE )) 3.154 1.454 2.503 peak 12526 weight 1.00000E+00 volume 5.21856E+05 ppm1 3.263 ppm2 7.538 !1
ASSI {1490} (( resid 148 and name HG1 )) (( resid 148 and name HG2 )) 2.502 0.802 1.631 peak 17151 weight 1.00000E+00 volume 4.00636E+06 ppm1 1.817 ppm2 1.497 !1
ASSI {1491} (( resid 148 and name HG1 )) (( resid 148 and name HD2 )) 2.735 0.935 0.935 peak 17158 weight 1.00000E+00 volume 1.84997E+06 ppm1 1.491 ppm2 3.111
ASSI {1492} (( resid 148 and name HG2 )) ( resid 58 and name HB# ) 3.354 1.654 2.614 peak 17160 weight 1.00000E+00 volume 3.12388E+05 ppm1 1.820 ppm2 2.932 !1
ASSI {1493} (( resid 148 and name HG1 )) ( resid 150 and name HE# ) 3.56 1.86 3.06 peak 17171 weight 1.00000E+00 volume 3.75842E+05 ppm1 1.499 ppm2 6.702 !2
ASSI {1494} (( resid 148 and name HG2 )) ( resid 150 and name HE# ) 3.723 2.023 3.312 peak 17172 weight 1.00000E+00 volume 2.49700E+05 ppm1 1.814 ppm2 6.698 !2
ASSI {1495} (( resid 148 and name HG2 )) ( resid 58 and name HE# ) 3.413 1.713 2.223 peak 17173 weight 1.00000E+00 volume 5.40953E+05 ppm1 1.816 ppm2 6.835 !1
ASSI {1496} (( resid 148 and name HG1 )) ( resid 58 and name HD# ) 3.444 1.744 2.293 peak 17175 weight 1.00000E+00 volume 5.02822E+05 ppm1 1.500 ppm2 7.225 !1
ASSI {1497} (( resid 148 and name HG2 )) (( resid 148 and name HE )) 3.39 1.59 1.59 peak 17176 weight 1.00000E+00 volume 2.80531E+05 ppm1 1.822 ppm2 7.533
ASSI {1498} (( resid 148 and name HG1 )) (( resid 148 and name HE )) 3.328 1.528 1.528 peak 17177 weight 1.00000E+00 volume 3.23330E+05 ppm1 1.492 ppm2 7.538
ASSI {1499} (( resid 148 and name HG2 )) ( resid 76 and name HD2#) 3.873 2.173 3.283 peak 23019 weight 1.00000E+00 volume 2.85960E+05 ppm1 1.805 ppm2 0.590 !1
ASSI {1500} (( resid 148 and name HD1 )) ( resid 165 and name HB# ) 4.045 2.345 3.375 peak 23913 weight 1.00000E+00 volume 2.24035E+05 ppm1 0.816 ppm2 3.249 !2
ASSI {1501} (( resid 149 and name HG1 )) ( resid 151 and name HD# ) 3.985 2.285 3.945 peak 10570 weight 1.00000E+00 volume 2.27244E+05 ppm1 0.763 ppm2 2.309 !1
ASSI {1502} (( resid 149 and name HB1 )) (( resid 149 and name HB2 )) 2.611 0.811 0.811 peak 11920 weight 1.00000E+00 volume 2.64345E+06 ppm1 1.548 ppm2 1.755
ASSI {1503} ( resid 61 and name HG2#) (( resid 149 and name HB1 )) 3.826 2.126 3.766 peak 11921 weight 1.00000E+00 volume 3.27340E+05 ppm1 1.753 ppm2 0.690 !3
ASSI {1504} ( resid 61 and name HG2#) (( resid 149 and name HB2 )) 3.088 1.388 4.048 peak 11922 weight 1.00000E+00 volume 1.72271E+06 ppm1 1.554 ppm2 0.689 !3
ASSI {1505} (( resid 149 and name HB2 )) (( resid 63 and name HD1 )) 3.112 1.412 6.742 peak 11935 weight 1.00000E+00 volume 5.41466E+05 ppm1 1.552 ppm2 3.662 !3
ASSI {1506} (( resid 149 and name HG1 )) (( resid 149 and name HG2 )) 2.632 0.832 0.832 peak 12098 weight 1.00000E+00 volume 2.32769E+06 ppm1 2.325 ppm2 2.494
ASSI {1507} (( resid 149 and name HG2 )) (( resid 149 and name HB1 )) 3.022 1.222 1.222 peak 12100 weight 1.00000E+00 volume 7.13800E+05 ppm1 2.508 ppm2 1.753
ASSI {1508} (( resid 149 and name HG1 )) (( resid 149 and name HB1 )) 3.168 1.369 1.369 peak 12101 weight 1.00000E+00 volume 4.07661E+05 ppm1 2.318 ppm2 1.758
ASSI {1509} (( resid 149 and name HG1 )) ( resid 61 and name HD1#) 4.275 2.475 2.475 peak 12105 weight 1.00000E+00 volume 1.28983E+05 ppm1 2.318 ppm2 0.679
OR {1509} (( resid 149 and name HG1 )) ( resid 61 and name HG2#)
ASSI {1510} (( resid 74 and name HB2 )) (( resid 149 and name HE21)) 3.782 2.082 3.062 peak 17522 weight 1.00000E+00 volume 1.18885E+05 ppm1 2.821 ppm2 8.249 !2
ASSI {1511} (( resid 149 and name HG2 )) ( resid 61 and name HG2#) 4.31 2.61 3.16 peak 21420 weight 1.00000E+00 volume 1.26305E+05 ppm1 2.489 ppm2 0.680 !1
ASSI {1512} (( resid 164 and name HA2 )) ( resid 150 and name HE# ) 4.225 2.425 2.425 peak 14081 weight 1.00000E+00 volume 9.68414E+04 ppm1 4.566 ppm2 6.701
ASSI {1513} (( resid 163 and name HB2 )) (( resid 150 and name HB2 )) 3.55 1.75 1.75 peak 17471 weight 1.00000E+00 volume 1.99219E+05 ppm1 3.280 ppm2 3.559
ASSI {1514} ( resid 165 and name HB# ) ( resid 150 and name HE# ) 3.463 1.663 1.663 peak 19828 weight 1.00000E+00 volume 1.51862E+06 ppm1 0.817 ppm2 6.701
ASSI {1515} (( resid 151 and name HB2 )) (( resid 150 and name HB2 )) 3.475 1.775 3.265 peak 20132 weight 1.00000E+00 volume 2.24450E+05 ppm1 3.580 ppm2 1.880 !2
ASSI {1516} (( resid 150 and name HB2 )) ( resid 150 and name HE# ) 3.841 2.041 2.041 peak 20154 weight 1.00000E+00 volume 1.96054E+05 ppm1 3.587 ppm2 6.710
ASSI {1517} (( resid 150 and name HB1 )) (( resid 150 and name HB2 )) 2.992 1.192 1.192 peak 24029 weight 1.00000E+00 volume 8.48990E+05 ppm1 2.516 ppm2 3.564
ASSI {1518} ( resid 151 and name HD# ) ( resid 84 and name HD# ) 4.066 2.265 2.265 peak 10569 weight 1.00000E+00 volume 1.94659E+05 ppm1 0.758 ppm2 2.389
ASSI {1519} (( resid 151 and name HB1 )) (( resid 151 and name HB2 )) 2.793 0.993 0.993 peak 12322 weight 1.00000E+00 volume 1.51227E+06 ppm1 1.183 ppm2 1.889
ASSI {1520} (( resid 151 and name HB2 )) (( resid 151 and name HG )) 2.848 1.048 1.048 peak 18200 weight 1.00000E+00 volume 1.25400E+06 ppm1 1.353 ppm2 1.879
ASSI {1521} ( resid 48 and name HB# ) (( resid 151 and name HB2 )) 3.642 1.842 1.842 peak 19380 weight 1.00000E+00 volume 5.19189E+05 ppm1 1.115 ppm2 1.889
ASSI {1522} ( resid 48 and name HB# ) ( resid 151 and name HD# ) 3.345 1.544 1.544 peak 21009 weight 1.00000E+00 volume 2.94312E+06 ppm1 0.762 ppm2 1.115
ASSI {1523} ( resid 151 and name HD# ) (( resid 84 and name HE )) 3.992 2.292 3.882 peak 21019 weight 1.00000E+00 volume 2.16593E+05 ppm1 0.764 ppm2 6.587 !3
ASSI {1524} (( resid 157 and name HB1 )) (( resid 156 and name HG2 )) 3.64 1.94 3.84 peak 12804 weight 1.00000E+00 volume 1.48393E+05 ppm1 3.179 ppm2 2.034 !3
ASSI {1525} (( resid 156 and name HG1 )) ( resid 156 and name HB# ) 2.974 1.274 1.964 peak 14711 weight 1.00000E+00 volume 8.73692E+05 ppm1 1.929 ppm2 2.438 !1
ASSI {1526} (( resid 156 and name HG1 )) (( resid 156 and name HG2 )) 2.239 0.439 0.439 peak 18642 weight 1.00000E+00 volume 1.17899E+07 ppm1 2.443 ppm2 2.049
ASSI {1527} (( resid 157 and name HB2 )) (( resid 156 and name HG1 )) 3.24 1.54 3.16 peak 18647 weight 1.00000E+00 volume 4.14697E+05 ppm1 2.450 ppm2 2.782 !1
ASSI {1528} (( resid 157 and name HB2 )) (( resid 156 and name HG2 )) 3.514 1.814 2.294 peak 18648 weight 1.00000E+00 volume 2.02812E+05 ppm1 2.050 ppm2 2.792 !1
ASSI {1529} (( resid 160 and name HD2 )) ( resid 158 and name HD# ) 3.336 1.636 4.156 peak 14725 weight 1.00000E+00 volume 3.35836E+05 ppm1 3.138 ppm2 4.088 !2
ASSI {1530} (( resid 159 and name HD1 )) ( resid 161 and name HG2#) 3.086 1.286 1.286 peak 10500 weight 1.00000E+00 volume 1.88381E+06 ppm1 1.610 ppm2 0.734
OR {1530} ( resid 161 and name HD1#) (( resid 159 and name HD1 ))
ASSI {1531} ( resid 161 and name HG2#) ( resid 159 and name HE# ) 2.903 1.203 1.633 peak 12413 weight 1.00000E+00 volume 3.50805E+06 ppm1 0.727 ppm2 2.872 !1
ASSI {1532} (( resid 160 and name HB2 )) (( resid 159 and name HB2 )) 3.615 1.915 2.775 peak 12730 weight 1.00000E+00 volume 1.74248E+05 ppm1 1.018 ppm2 1.934 !1
ASSI {1533} (( resid 159 and name HG1 )) (( resid 159 and name HD2 )) 2.665 0.865 0.865 peak 12940 weight 1.00000E+00 volume 2.27103E+06 ppm1 1.573 ppm2 1.187
ASSI {1534} ( resid 161 and name HD1#) (( resid 159 and name HD1 )) 3.041 1.241 1.241 peak 12943 weight 1.00000E+00 volume 2.16286E+06 ppm1 1.608 ppm2 0.742
OR {1534} (( resid 159 and name HD1 )) ( resid 161 and name HG2#)
ASSI {1535} ( resid 161 and name HD1#) (( resid 159 and name HD2 )) 3.069 1.269 1.269 peak 12944 weight 1.00000E+00 volume 1.83950E+06 ppm1 1.576 ppm2 0.741
OR {1535} (( resid 159 and name HD2 )) ( resid 161 and name HG2#)
ASSI {1536} (( resid 159 and name HD1 )) ( resid 159 and name HE# ) 2.429 0.6295 0.6295 peak 12946 weight 1.00000E+00 volume 5.67179E+06 ppm1 1.613 ppm2 2.875
ASSI {1537} (( resid 159 and name HD2 )) ( resid 159 and name HE# ) 2.551 0.751 0.751 peak 12947 weight 1.00000E+00 volume 3.50941E+06 ppm1 1.572 ppm2 2.875
ASSI {1538} ( resid 161 and name HD1#) ( resid 159 and name HE# ) 4.136 2.337 2.337 peak 13726 weight 1.00000E+00 volume 1.88872E+05 ppm1 0.728 ppm2 2.890
ASSI {1539} (( resid 159 and name HG1 )) (( resid 159 and name HG2 )) 2.267 0.467 0.467 peak 14561 weight 1.00000E+00 volume 1.13718E+07 ppm1 1.327 ppm2 1.171
ASSI {1540} (( resid 159 and name HG2 )) (( resid 159 and name HB1 )) 2.503 0.703 0.703 peak 14563 weight 1.00000E+00 volume 4.19654E+06 ppm1 1.328 ppm2 1.560
OR {1540} (( resid 159 and name HG2 )) (( resid 159 and name HD2 ))
ASSI {1541} (( resid 159 and name HG2 )) ( resid 159 and name HE# ) 2.921 1.121 1.121 peak 14568 weight 1.00000E+00 volume 1.07432E+06 ppm1 1.328 ppm2 2.875
ASSI {1542} (( resid 160 and name HD1 )) (( resid 159 and name HG2 )) 3.6 1.9 2.57 peak 14572 weight 1.00000E+00 volume 1.88597E+05 ppm1 1.327 ppm2 3.407 !1
ASSI {1543} (( resid 168 and name HB1 )) (( resid 159 and name HB2 )) 2.835 1.135 4.324 peak 16068 weight 1.00000E+00 volume 1.31081E+06 ppm1 1.946 ppm2 1.217 !2
ASSI {1544} (( resid 159 and name HG1 )) (( resid 159 and name HB1 )) 2.835 1.135 2.115 peak 16069 weight 1.00000E+00 volume 1.26370E+06 ppm1 1.568 ppm2 1.177 !1
ASSI {1545} ( resid 161 and name HD1#) (( resid 159 and name HB1 )) 3.16 1.46 2.5 peak 16073 weight 1.00000E+00 volume 1.55761E+06 ppm1 1.563 ppm2 0.735 !1
OR {1545} ( resid 161 and name HG2#) (( resid 159 and name HB1 ))
ASSI {1546} (( resid 160 and name HG2 )) (( resid 159 and name HB2 )) 2.546 0.846 1.536 peak 16075 weight 1.00000E+00 volume 3.51824E+06 ppm1 1.932 ppm2 1.744 !1
ASSI {1547} (( resid 159 and name HB1 )) (( resid 159 and name HB2 )) 2.372 0.572 0.572 peak 16076 weight 1.00000E+00 volume 7.01793E+06 ppm1 1.559 ppm2 1.930
ASSI {1548} (( resid 159 and name HB2 )) ( resid 159 and name HE# ) 2.987 1.187 1.187 peak 16081 weight 1.00000E+00 volume 8.00498E+05 ppm1 1.939 ppm2 2.897
ASSI {1549} (( resid 160 and name HD1 )) (( resid 159 and name HB2 )) 2.919 1.119 1.119 peak 16084 weight 1.00000E+00 volume 1.06873E+06 ppm1 1.945 ppm2 3.408
ASSI {1550} (( resid 160 and name HD1 )) (( resid 159 and name HB1 )) 2.934 1.134 1.134 peak 16085 weight 1.00000E+00 volume 1.02620E+06 ppm1 1.558 ppm2 3.410
ASSI {1551} (( resid 160 and name HD2 )) (( resid 159 and name HB1 )) 3.039 1.239 1.239 peak 16087 weight 1.00000E+00 volume 7.44668E+05 ppm1 1.561 ppm2 4.095
ASSI {1552} (( resid 160 and name HD2 )) (( resid 159 and name HB2 )) 2.975 1.175 1.175 peak 16088 weight 1.00000E+00 volume 8.46544E+05 ppm1 1.942 ppm2 4.097
ASSI {1553} (( resid 161 and name HB )) ( resid 159 and name HE# ) 3.622 1.822 1.822 peak 16706 weight 1.00000E+00 volume 1.70318E+05 ppm1 1.658 ppm2 2.883
ASSI {1554} (( resid 159 and name HD2 )) ( resid 161 and name HG2#) 2.657 0.957 2.067 peak 17042 weight 1.00000E+00 volume 7.35140E+06 ppm1 0.728 ppm2 1.571 !1
OR {1554} ( resid 161 and name HG2#) (( resid 159 and name HB1 ))
ASSI {1555} ( resid 161 and name HG2#) (( resid 159 and name HB2 )) 3.109 1.409 2.129 peak 17044 weight 1.00000E+00 volume 1.94277E+06 ppm1 0.726 ppm2 1.929 !1
ASSI {1556} (( resid 159 and name HG1 )) ( resid 159 and name HE# ) 2.604 0.804 0.804 peak 17392 weight 1.00000E+00 volume 2.83041E+06 ppm1 2.882 ppm2 1.196
ASSI {1557} (( resid 162 and name HB2 )) (( resid 159 and name HD2 )) 3.455 1.755 2.195 peak 18688 weight 1.00000E+00 volume 2.28241E+05 ppm1 3.125 ppm2 1.559 !1
OR {1557} (( resid 162 and name HB2 )) (( resid 159 and name HB1 ))
ASSI {1558} (( resid 159 and name HG1 )) (( resid 162 and name HB2 )) 3.579 1.779 1.779 peak 18690 weight 1.00000E+00 volume 1.85555E+05 ppm1 3.132 ppm2 1.188
ASSI {1559} (( resid 161 and name HG12)) (( resid 159 and name HB2 )) 2.902 1.202 2.882 peak 19187 weight 1.00000E+00 volume 1.09010E+06 ppm1 1.340 ppm2 1.940 !2
ASSI {1560} (( resid 161 and name HG11)) (( resid 159 and name HB2 )) 3.304 1.604 3.464 peak 19188 weight 1.00000E+00 volume 3.60795E+05 ppm1 1.268 ppm2 1.941 !2
ASSI {1561} (( resid 161 and name HG11)) ( resid 159 and name HE# ) 3.827 2.127 2.547 peak 19190 weight 1.00000E+00 volume 1.20852E+05 ppm1 1.251 ppm2 2.880 !1
ASSI {1562} (( resid 161 and name HG12)) ( resid 159 and name HE# ) 3.583 1.883 2.903 peak 19191 weight 1.00000E+00 volume 1.88211E+05 ppm1 1.336 ppm2 2.885 !2
ASSI {1563} ( resid 170 and name HG1#) (( resid 160 and name HB1 )) 4.399 2.699 3.219 peak 12723 weight 1.00000E+00 volume 1.10262E+05 ppm1 1.498 ppm2 0.465 !1
ASSI {1564} (( resid 161 and name HG11)) (( resid 160 and name HB2 )) 3.248 1.448 1.448 peak 12725 weight 1.00000E+00 volume 3.90325E+05 ppm1 1.020 ppm2 1.271
ASSI {1565} (( resid 160 and name HB2 )) (( resid 162 and name HB2 )) 3.95 2.25 3.06 peak 12733 weight 1.00000E+00 volume 8.38858E+04 ppm1 1.017 ppm2 3.115 !1
ASSI {1566} (( resid 160 and name HD1 )) (( resid 160 and name HB2 )) 3.297 1.497 1.497 peak 12736 weight 1.00000E+00 volume 3.78059E+05 ppm1 1.010 ppm2 3.416
ASSI {1567} (( resid 160 and name HD2 )) (( resid 160 and name HB2 )) 3.25 1.45 1.45 peak 12741 weight 1.00000E+00 volume 4.23528E+05 ppm1 1.017 ppm2 4.094
ASSI {1568} ( resid 161 and name HD1#) (( resid 160 and name HG1 )) 2.994 1.194 1.194 peak 13244 weight 1.00000E+00 volume 2.26783E+06 ppm1 1.491 ppm2 0.725
OR {1568} ( resid 161 and name HG2#) (( resid 160 and name HG1 ))
ASSI {1569} (( resid 168 and name HB1 )) (( resid 160 and name HG1 )) 2.649 0.849 0.849 peak 13245 weight 1.00000E+00 volume 2.34848E+06 ppm1 1.491 ppm2 1.207
ASSI {1570} (( resid 160 and name HG1 )) (( resid 160 and name HG2 )) 2.491 0.691 0.691 peak 13246 weight 1.00000E+00 volume 4.09732E+06 ppm1 1.493 ppm2 1.758
ASSI {1571} (( resid 160 and name HD1 )) (( resid 160 and name HG1 )) 3.016 1.316 2.026 peak 13253 weight 1.00000E+00 volume 7.88478E+05 ppm1 1.476 ppm2 3.407 !1
ASSI {1572} (( resid 160 and name HD2 )) (( resid 160 and name HG1 )) 2.793 0.993 0.993 peak 13255 weight 1.00000E+00 volume 1.54159E+06 ppm1 1.491 ppm2 4.081
ASSI {1573} (( resid 160 and name HD2 )) (( resid 168 and name HB2 )) 3.048 1.348 4.158 peak 18329 weight 1.00000E+00 volume 7.54086E+05 ppm1 1.668 ppm2 4.089 !3
ASSI {1574} (( resid 160 and name HD1 )) (( resid 168 and name HB1 )) 3.337 1.537 1.537 peak 18499 weight 1.00000E+00 volume 3.32678E+05 ppm1 3.423 ppm2 1.220
ASSI {1575} (( resid 160 and name HD2 )) (( resid 168 and name HB1 )) 3.495 1.695 1.695 peak 18500 weight 1.00000E+00 volume 2.19160E+05 ppm1 4.095 ppm2 1.217
ASSI {1576} (( resid 160 and name HD1 )) ( resid 161 and name HD1#) 3.941 2.141 2.141 peak 18503 weight 1.00000E+00 volume 2.59072E+05 ppm1 3.418 ppm2 0.756
ASSI {1577} (( resid 160 and name HD2 )) ( resid 161 and name HG2#) 4.093 2.293 2.293 peak 18504 weight 1.00000E+00 volume 1.84565E+05 ppm1 4.101 ppm2 0.740
OR {1577} (( resid 160 and name HD2 )) ( resid 161 and name HD1#)
ASSI {1578} ( resid 165 and name HB# ) (( resid 160 and name HD2 )) 4.245 2.545 2.965 peak 18505 weight 1.00000E+00 volume 1.48616E+05 ppm1 4.099 ppm2 0.835 !1
ASSI {1579} (( resid 160 and name HD1 )) (( resid 160 and name HD2 )) 2.691 0.8905 0.8905 peak 18507 weight 1.00000E+00 volume 2.15909E+06 ppm1 3.415 ppm2 4.095
ASSI {1580} ( resid 161 and name HD1#) (( resid 160 and name HB2 )) 3.589 1.789 1.789 peak 21616 weight 1.00000E+00 volume 5.48787E+05 ppm1 1.023 ppm2 0.757
ASSI {1581} (( resid 160 and name HB2 )) (( resid 163 and name HH2 )) 3.807 2.107 2.817 peak 21631 weight 1.00000E+00 volume 1.16171E+05 ppm1 1.015 ppm2 6.495 !1
ASSI {1582} (( resid 160 and name HG2 )) (( resid 163 and name HH2 )) 3.308 1.608 3.808 peak 21797 weight 1.00000E+00 volume 3.60297E+05 ppm1 1.732 ppm2 6.500 !2
ASSI {1583} (( resid 160 and name HD1 )) ( resid 161 and name HG2#) 3.738 2.038 3.578 peak 22984 weight 1.00000E+00 volume 4.32517E+05 ppm1 0.727 ppm2 3.396 !2
ASSI {1584} (( resid 160 and name HD1 )) (( resid 168 and name HB2 )) 3.457 1.757 2.197 peak 23437 weight 1.00000E+00 volume 2.34055E+05 ppm1 1.673 ppm2 3.395 !1
ASSI {1585} (( resid 161 and name HG11)) ( resid 161 and name HD1#) 2.581 0.7805 0.7805 peak 13723 weight 1.00000E+00 volume 9.96720E+06 ppm1 0.738 ppm2 1.262
ASSI {1586} (( resid 161 and name HG12)) (( resid 161 and name HB )) 2.679 0.8785 0.8785 peak 16702 weight 1.00000E+00 volume 2.15539E+06 ppm1 1.657 ppm2 1.361
ASSI {1587} (( resid 161 and name HB )) ( resid 161 and name HG2#) 2.649 0.849 0.849 peak 16704 weight 1.00000E+00 volume 7.77659E+06 ppm1 1.656 ppm2 0.731
OR {1587} ( resid 161 and name HD1#) (( resid 161 and name HB ))
ASSI {1588} (( resid 161 and name HG11)) (( resid 161 and name HG12)) 2.175 0.3745 0.3745 peak 19181 weight 1.00000E+00 volume 1.63226E+07 ppm1 1.342 ppm2 1.261
ASSI {1589} (( resid 161 and name HG12)) ( resid 161 and name HD1#) 2.554 0.754 0.754 peak 19183 weight 1.00000E+00 volume 1.08361E+07 ppm1 1.336 ppm2 0.739
OR {1589} (( resid 161 and name HG12)) ( resid 161 and name HG2#)
ASSI {1590} (( resid 161 and name HG11)) (( resid 164 and name HA2 )) 3.62 1.92 2.78 peak 19195 weight 1.00000E+00 volume 1.71604E+05 ppm1 1.255 ppm2 4.558 !1
ASSI {1591} (( resid 161 and name HG12)) (( resid 164 and name HA2 )) 3.554 1.854 2.495 peak 19196 weight 1.00000E+00 volume 2.02027E+05 ppm1 1.342 ppm2 4.560 !1
ASSI {1592} ( resid 165 and name HB# ) (( resid 161 and name HG11)) 3.569 1.769 1.769 peak 19816 weight 1.00000E+00 volume 5.41471E+05 ppm1 0.826 ppm2 1.261
ASSI {1593} (( resid 168 and name HD2 )) ( resid 161 and name HG2#) 3.76 1.96 1.96 peak 20888 weight 1.00000E+00 volume 3.52435E+05 ppm1 3.708 ppm2 0.733
OR {1593} ( resid 161 and name HD1#) (( resid 168 and name HD2 ))
ASSI {1594} (( resid 168 and name HD1 )) ( resid 161 and name HG2#) 3.611 1.811 1.811 peak 20889 weight 1.00000E+00 volume 4.89314E+05 ppm1 3.653 ppm2 0.732
OR {1594} ( resid 161 and name HD1#) (( resid 168 and name HD1 ))
ASSI {1595} (( resid 164 and name HA1 )) (( resid 162 and name HB1 )) 3.63 1.93 4.15 peak 14073 weight 1.00000E+00 volume 1.63701E+05 ppm1 3.769 ppm2 3.304 !2
ASSI {1596} (( resid 168 and name HB1 )) (( resid 162 and name HB2 )) 3.376 1.676 5.066 peak 18320 weight 1.00000E+00 volume 2.80713E+05 ppm1 1.226 ppm2 3.120 !2
ASSI {1597} (( resid 163 and name HB2 )) (( resid 162 and name HB2 )) 2.749 1.049 4.139 peak 18684 weight 1.00000E+00 volume 1.71233E+06 ppm1 3.128 ppm2 3.269 !1
ASSI {1598} ( resid 170 and name HG1#) (( resid 163 and name HH2 )) 4.297 2.497 2.497 peak 10871 weight 1.00000E+00 volume 1.36672E+05 ppm1 0.478 ppm2 6.524
ASSI {1599} (( resid 163 and name HB1 )) (( resid 164 and name HA1 )) 3.546 1.846 2.526 peak 14074 weight 1.00000E+00 volume 1.92044E+05 ppm1 3.764 ppm2 2.492 !1
ASSI {1600} (( resid 163 and name HB1 )) (( resid 163 and name HB2 )) 2.796 0.996 0.996 peak 17459 weight 1.00000E+00 volume 1.52994E+06 ppm1 3.284 ppm2 2.492
ASSI {1601} ( resid 170 and name HG2#) (( resid 163 and name HB1 )) 4.138 2.438 3.718 peak 17461 weight 1.00000E+00 volume 1.77642E+05 ppm1 2.489 ppm2 0.800 !2
ASSI {1602} ( resid 170 and name HG1#) (( resid 163 and name HB2 )) 3.931 2.231 3.341 peak 17462 weight 1.00000E+00 volume 2.55677E+05 ppm1 3.288 ppm2 0.489 !1
ASSI {1603} ( resid 170 and name HG1#) (( resid 163 and name HB1 )) 4.05 2.35 3.39 peak 17463 weight 1.00000E+00 volume 2.22742E+05 ppm1 2.498 ppm2 0.481 !1
ASSI {1604} (( resid 163 and name HB2 )) (( resid 163 and name HZ3 )) 3.904 2.204 2.544 peak 17480 weight 1.00000E+00 volume 9.61907E+04 ppm1 3.286 ppm2 6.454 !1
ASSI {1605} (( resid 170 and name HB )) (( resid 163 and name HH2 )) 3.666 1.966 3.146 peak 19264 weight 1.00000E+00 volume 1.47359E+05 ppm1 1.610 ppm2 6.520 !2
ASSI {1606} ( resid 165 and name HB# ) (( resid 163 and name HH2 )) 3.918 2.119 2.119 peak 19830 weight 1.00000E+00 volume 2.76215E+05 ppm1 0.817 ppm2 6.530
ASSI {1607} ( resid 165 and name HB# ) (( resid 163 and name HE1 )) 3.256 1.556 1.916 peak 19834 weight 1.00000E+00 volume 1.22902E+06 ppm1 0.814 ppm2 9.765 !1
ASSI {1608} ( resid 170 and name HG2#) (( resid 163 and name HB2 )) 4.064 2.364 3.424 peak 23127 weight 1.00000E+00 volume 2.03919E+05 ppm1 3.290 ppm2 0.794 !1
ASSI {1609} (( resid 164 and name HA1 )) (( resid 164 and name HA2 )) 2.444 0.644 0.644 peak 14072 weight 1.00000E+00 volume 5.23196E+06 ppm1 3.759 ppm2 4.547
ASSI {1610} (( resid 167 and name HB2 )) ( resid 165 and name HB# ) 3.817 2.017 2.017 peak 17322 weight 1.00000E+00 volume 3.43507E+05 ppm1 3.771 ppm2 0.820
ASSI {1611} ( resid 169 and name HB# ) (( resid 167 and name HB1 )) 3.606 1.806 1.806 peak 12562 weight 1.00000E+00 volume 5.07562E+05 ppm1 1.450 ppm2 4.149
ASSI {1612} (( resid 167 and name HB1 )) (( resid 168 and name HD2 )) 2.284 0.484 0.484 peak 17302 weight 1.00000E+00 volume 1.01310E+07 ppm1 4.155 ppm2 3.723
ASSI {1613} (( resid 167 and name HB1 )) (( resid 168 and name HD1 )) 2.565 0.865 2.214 peak 17303 weight 1.00000E+00 volume 3.22798E+06 ppm1 4.158 ppm2 3.642 !2
ASSI {1614} (( resid 167 and name HB2 )) (( resid 168 and name HD1 )) 2.535 0.835 2.276 peak 17304 weight 1.00000E+00 volume 3.41619E+06 ppm1 3.772 ppm2 3.661 !1
ASSI {1615} (( resid 167 and name HB2 )) (( resid 168 and name HG2 )) 3.103 1.403 2.962 peak 17316 weight 1.00000E+00 volume 5.95846E+05 ppm1 3.769 ppm2 1.711 !2
ASSI {1616} (( resid 167 and name HB1 )) (( resid 168 and name HB1 )) 3.437 1.737 2.307 peak 17319 weight 1.00000E+00 volume 2.66116E+05 ppm1 4.159 ppm2 1.230 !1
ASSI {1617} (( resid 167 and name HB2 )) (( resid 168 and name HB1 )) 3.519 1.819 3.48 peak 17320 weight 1.00000E+00 volume 1.84001E+05 ppm1 3.777 ppm2 1.239 !2
ASSI {1618} (( resid 167 and name HB1 )) (( resid 167 and name HB2 )) 2.252 0.452 0.452 peak 17323 weight 1.00000E+00 volume 1.20508E+07 ppm1 3.772 ppm2 4.147
ASSI {1619} (( resid 167 and name HB2 )) (( resid 168 and name HD2 )) 2.675 0.975 1.575 peak 20870 weight 1.00000E+00 volume 2.16226E+06 ppm1 3.719 ppm2 3.777 !1
ASSI {1620} ( resid 169 and name HB# ) (( resid 168 and name HD2 )) 3.433 1.633 1.633 peak 12561 weight 1.00000E+00 volume 8.01825E+05 ppm1 1.450 ppm2 3.716
ASSI {1621} (( resid 168 and name HB1 )) (( resid 168 and name HB2 )) 2.628 0.8285 0.8285 peak 18309 weight 1.00000E+00 volume 2.52065E+06 ppm1 1.667 ppm2 1.223
ASSI {1622} (( resid 168 and name HB2 )) (( resid 168 and name HD1 )) 3.157 1.457 2.327 peak 18327 weight 1.00000E+00 volume 5.01413E+05 ppm1 1.674 ppm2 3.659 !1
ASSI {1623} (( resid 168 and name HB1 )) (( resid 168 and name HD2 )) 3.247 1.447 1.447 peak 20885 weight 1.00000E+00 volume 3.98647E+05 ppm1 3.721 ppm2 1.233
ASSI {1624} (( resid 168 and name HB1 )) (( resid 168 and name HD1 )) 2.992 1.192 1.192 peak 23438 weight 1.00000E+00 volume 8.37686E+05 ppm1 1.222 ppm2 3.648
ASSI {1625} ( resid 169 and name HB# ) ( resid 170 and name HG2#) 3.835 2.035 2.035 peak 12550 weight 1.00000E+00 volume 9.92730E+05 ppm1 1.451 ppm2 0.792
ASSI {1626} ( resid 169 and name HB# ) ( resid 170 and name HG1#) 4.4 2.6 2.6 peak 12552 weight 1.00000E+00 volume 3.66894E+05 ppm1 1.452 ppm2 0.463
ASSI {1627} ( resid 170 and name HG1#) (( resid 173 and name HB2 )) 3.778 2.078 3.798 peak 10858 weight 1.00000E+00 volume 3.56066E+05 ppm1 0.477 ppm2 3.742 !2
ASSI {1628} ( resid 170 and name HG2#) ( resid 170 and name HG1#) 3.398 1.598 1.598 peak 10880 weight 1.00000E+00 volume 2.60096E+06 ppm1 0.794 ppm2 0.480
ASSI {1629} (( resid 171 and name HG2 )) ( resid 170 and name HG1#) 4.054 2.254 2.254 peak 12438 weight 1.00000E+00 volume 2.08751E+05 ppm1 2.333 ppm2 0.478
ASSI {1630} ( resid 170 and name HG1#) (( resid 173 and name HB1 )) 4.188 2.388 2.388 peak 17809 weight 1.00000E+00 volume 1.75777E+05 ppm1 3.506 ppm2 0.490
ASSI {1631} ( resid 170 and name HG2#) ( resid 98 and name HD1#) 3.841 2.141 3.291 peak 17933 weight 1.00000E+00 volume 9.68386E+05 ppm1 0.296 ppm2 0.808 !2
ASSI {1632} ( resid 170 and name HG2#) (( resid 170 and name HB )) 2.824 1.023 1.023 peak 19255 weight 1.00000E+00 volume 3.96978E+06 ppm1 1.621 ppm2 0.787
ASSI {1633} ( resid 170 and name HG1#) (( resid 170 and name HB )) 3.069 1.269 1.269 peak 19257 weight 1.00000E+00 volume 2.03241E+06 ppm1 1.607 ppm2 0.473
ASSI {1634} ( resid 170 and name HG2#) (( resid 98 and name HB )) 3.327 1.627 5.896 peak 20978 weight 1.00000E+00 volume 9.69342E+05 ppm1 1.693 ppm2 0.798 !2
ASSI {1635} ( resid 96 and name HD1#) ( resid 170 and name HG1#) 4.9 3.1 3.1 peak 21113 weight 1.00000E+00 volume 1.33037E+05 ppm1 0.468 ppm2 -0.539
ASSI {1636} (( resid 171 and name HG2 )) (( resid 171 and name HE21)) 3.061 1.361 1.96 peak 12459 weight 1.00000E+00 volume 6.81532E+05 ppm1 2.330 ppm2 7.705 !1
ASSI {1637} ( resid 175 and name HG# ) ( resid 173 and name HE# ) 3.931 2.231 3.231 peak 12587 weight 1.00000E+00 volume 1.72387E+05 ppm1 0.549 ppm2 7.295 !1
ASSI {1638} ( resid 173 and name HD# ) (( resid 174 and name HG1 )) 4.023 2.223 2.223 peak 14511 weight 1.00000E+00 volume 1.42477E+05 ppm1 1.542 ppm2 6.985
ASSI {1639} ( resid 173 and name HD# ) (( resid 174 and name HG2 )) 4.082 2.282 2.282 peak 14512 weight 1.00000E+00 volume 1.29624E+05 ppm1 1.295 ppm2 6.976
ASSI {1640} ( resid 96 and name HG2#) ( resid 173 and name HE# ) 3.532 1.732 1.732 peak 18125 weight 1.00000E+00 volume 1.30536E+06 ppm1 -0.442 ppm2 7.258
ASSI {1641} (( resid 174 and name HB2 )) ( resid 175 and name HD# ) 2.804 1.104 3.135 peak 11838 weight 1.00000E+00 volume 1.44711E+06 ppm1 2.804 ppm2 1.656 !3
ASSI {1642} (( resid 174 and name HB2 )) ( resid 175 and name HG# ) 3.067 1.367 1.827 peak 12581 weight 1.00000E+00 volume 6.02609E+05 ppm1 0.558 ppm2 1.659 !1
ASSI {1643} (( resid 174 and name HG1 )) (( resid 174 and name HG2 )) 2.622 0.8215 0.8215 peak 14488 weight 1.00000E+00 volume 2.65983E+06 ppm1 1.540 ppm2 1.284
ASSI {1644} (( resid 174 and name HD1 )) (( resid 174 and name HG1 )) 3.028 1.228 1.228 peak 14495 weight 1.00000E+00 volume 7.29033E+05 ppm1 1.542 ppm2 2.159
ASSI {1645} (( resid 174 and name HD1 )) (( resid 174 and name HG2 )) 2.944 1.244 2.433 peak 14496 weight 1.00000E+00 volume 9.57796E+05 ppm1 1.281 ppm2 2.156 !1
ASSI {1646} (( resid 174 and name HB2 )) (( resid 174 and name HG2 )) 2.814 1.014 1.014 peak 15388 weight 1.00000E+00 volume 1.37900E+06 ppm1 1.670 ppm2 1.286
ASSI {1647} (( resid 174 and name HB1 )) (( resid 174 and name HG2 )) 2.877 1.077 1.077 peak 15389 weight 1.00000E+00 volume 1.13205E+06 ppm1 1.735 ppm2 1.285
ASSI {1648} (( resid 174 and name HB2 )) (( resid 175 and name HB2 )) 3.641 1.941 2.421 peak 15399 weight 1.00000E+00 volume 1.68797E+05 ppm1 1.664 ppm2 0.146 !1
ASSI {1649} (( resid 174 and name HD1 )) (( resid 174 and name HB1 )) 3.155 1.356 1.356 peak 15400 weight 1.00000E+00 volume 4.88366E+05 ppm1 1.730 ppm2 2.163
ASSI {1650} (( resid 174 and name HB2 )) (( resid 174 and name HE )) 2.949 1.149 1.149 peak 15426 weight 1.00000E+00 volume 9.30731E+05 ppm1 1.670 ppm2 6.687
ASSI {1651} (( resid 174 and name HD1 )) (( resid 174 and name HD2 )) 2.365 0.5645 0.5645 peak 16556 weight 1.00000E+00 volume 7.09407E+06 ppm1 2.377 ppm2 2.165
ASSI {1652} (( resid 174 and name HD2 )) (( resid 174 and name HB2 )) 2.703 0.903 0.903 peak 16561 weight 1.00000E+00 volume 2.01712E+06 ppm1 2.379 ppm2 1.649
ASSI {1653} (( resid 174 and name HD1 )) (( resid 174 and name HB2 )) 2.913 1.113 1.113 peak 16562 weight 1.00000E+00 volume 1.02413E+06 ppm1 2.157 ppm2 1.650
ASSI {1654} (( resid 174 and name HD2 )) (( resid 174 and name HG2 )) 2.708 0.908 0.908 peak 16566 weight 1.00000E+00 volume 2.01882E+06 ppm1 2.378 ppm2 1.295
ASSI {1655} ( resid 177 and name HG# ) (( resid 174 and name HD1 )) 4.251 2.451 2.451 peak 16571 weight 1.00000E+00 volume 1.31932E+05 ppm1 2.168 ppm2 0.587
ASSI {1656} ( resid 177 and name HG# ) (( resid 174 and name HD2 )) 4.069 2.268 2.268 peak 16572 weight 1.00000E+00 volume 2.03079E+05 ppm1 2.385 ppm2 0.580
ASSI {1657} (( resid 174 and name HB1 )) (( resid 174 and name HE )) 2.918 1.118 1.118 peak 22503 weight 1.00000E+00 volume 1.02286E+06 ppm1 1.731 ppm2 6.687
ASSI {1658} (( resid 175 and name HB2 )) ( resid 175 and name HG# ) 3.051 1.351 2.191 peak 11666 weight 1.00000E+00 volume 6.93730E+05 ppm1 0.169 ppm2 0.547 !1
ASSI {1659} ( resid 177 and name HG# ) (( resid 175 and name HB2 )) 3.466 1.666 1.666 peak 11667 weight 1.00000E+00 volume 7.27926E+05 ppm1 0.171 ppm2 0.582
ASSI {1660} ( resid 177 and name HG# ) (( resid 175 and name HB1 )) 3.423 1.723 2.143 peak 11669 weight 1.00000E+00 volume 8.40458E+05 ppm1 0.813 ppm2 0.583 !1
ASSI {1661} (( resid 94 and name HB1 )) (( resid 175 and name HB2 )) 3.471 1.771 2.311 peak 11672 weight 1.00000E+00 volume 2.39968E+05 ppm1 0.169 ppm2 2.765 !1
ASSI {1662} (( resid 94 and name HB1 )) (( resid 175 and name HB1 )) 3.584 1.784 1.784 peak 11673 weight 1.00000E+00 volume 1.83934E+05 ppm1 0.813 ppm2 2.769
ASSI {1663} ( resid 94 and name HE# ) (( resid 175 and name HB1 )) 3.844 2.044 2.044 peak 11681 weight 1.00000E+00 volume 2.03813E+05 ppm1 0.810 ppm2 6.833
ASSI {1664} ( resid 175 and name HD# ) (( resid 175 and name HB2 )) 3.458 1.658 1.658 peak 11834 weight 1.00000E+00 volume 2.62958E+05 ppm1 2.801 ppm2 0.176
ASSI {1665} ( resid 175 and name HD# ) (( resid 175 and name HB1 )) 3.152 1.352 1.352 peak 11837 weight 1.00000E+00 volume 5.32151E+05 ppm1 2.801 ppm2 0.812
ASSI {1666} ( resid 176 and name HG2#) (( resid 175 and name HB2 )) 3.855 2.055 2.055 peak 12405 weight 1.00000E+00 volume 3.42690E+05 ppm1 0.767 ppm2 0.149
ASSI {1667} ( resid 177 and name HG# ) ( resid 175 and name HG# ) 1.932 0.232 2.732 peak 15544 weight 1.00000E+00 volume 1.87773E+08 ppm1 0.577 ppm2 0.539 !3
ASSI {1668} ( resid 177 and name HG# ) ( resid 175 and name HD# ) 3.909 2.109 2.109 peak 15577 weight 1.00000E+00 volume 2.95164E+05 ppm1 0.572 ppm2 2.804
ASSI {1669} (( resid 94 and name HB1 )) ( resid 175 and name HG# ) 3.464 1.764 2.754 peak 17632 weight 1.00000E+00 volume 2.34226E+05 ppm1 2.763 ppm2 0.537 !2
ASSI {1670} (( resid 176 and name HG11)) (( resid 176 and name HG12)) 2.588 0.788 0.788 peak 11557 weight 1.00000E+00 volume 2.97577E+06 ppm1 0.888 ppm2 1.384
ASSI {1671} ( resid 176 and name HG2#) (( resid 176 and name HB )) 2.724 0.924 0.924 peak 12409 weight 1.00000E+00 volume 5.85287E+06 ppm1 0.762 ppm2 1.616
ASSI {1672} (( resid 89 and name HD1 )) ( resid 176 and name HG2#) 3.498 1.699 1.699 peak 12415 weight 1.00000E+00 volume 7.16491E+05 ppm1 0.763 ppm2 3.615
ASSI {1673} ( resid 96 and name HD1#) (( resid 176 and name HG11)) 2.897 1.197 5.897 peak 15462 weight 1.00000E+00 volume 3.34646E+06 ppm1 -0.566 ppm2 0.880 !1
ASSI {1674} ( resid 177 and name HG# ) (( resid 176 and name HB )) 3.439 1.639 1.639 peak 15570 weight 1.00000E+00 volume 7.75144E+05 ppm1 0.566 ppm2 1.627
ASSI {1675} ( resid 48 and name HB# ) ( resid 176 and name HD1#) 3.696 1.996 2.986 peak 17439 weight 1.00000E+00 volume 1.34663E+06 ppm1 0.654 ppm2 1.135 !2
ASSI {1676} (( resid 61 and name HB )) ( resid 176 and name HD1#) 3.662 1.862 1.862 peak 17444 weight 1.00000E+00 volume 4.63893E+05 ppm1 0.659 ppm2 2.045
ASSI {1677} (( resid 61 and name HB )) (( resid 176 and name HB )) 2.958 1.258 4.928 peak 20111 weight 1.00000E+00 volume 8.66641E+05 ppm1 1.634 ppm2 2.067 !2
ASSI {1678} ( resid 48 and name HB# ) ( resid 176 and name HG2#) 3.814 2.114 3.054 peak 21502 weight 1.00000E+00 volume 1.13779E+06 ppm1 0.764 ppm2 1.110 !1
ASSI {1679} ( resid 177 and name HG# ) (( resid 178 and name HB2 )) 3.491 1.691 1.691 peak 11366 weight 1.00000E+00 volume 7.05812E+05 ppm1 1.835 ppm2 0.582
ASSI {1680} ( resid 177 and name HG# ) (( resid 178 and name HB1 )) 3.604 1.804 1.804 peak 11367 weight 1.00000E+00 volume 5.17256E+05 ppm1 1.982 ppm2 0.577
ASSI {1681} ( resid 177 and name HG# ) ( resid 61 and name HG2#) 2.897 1.197 4.067 peak 15543 weight 1.00000E+00 volume 1.22620E+07 ppm1 0.575 ppm2 0.687 !2
ASSI {1682} (( resid 89 and name HD1 )) ( resid 177 and name HG# ) 4.57 2.77 2.77 peak 15557 weight 1.00000E+00 volume 9.26139E+04 ppm1 0.577 ppm2 3.593
ASSI {1683} (( resid 88 and name HB2 )) ( resid 177 and name HG# ) 3.768 2.068 2.508 peak 15571 weight 1.00000E+00 volume 3.64935E+05 ppm1 0.573 ppm2 1.465 !1
ASSI {1684} ( resid 177 and name HG# ) ( resid 94 and name HB# ) 3.87 2.17 2.65 peak 15576 weight 1.00000E+00 volume 3.09455E+05 ppm1 0.567 ppm2 2.741 !1
ASSI {1685} ( resid 177 and name HG# ) (( resid 178 and name HG2 )) 3.383 1.683 3.223 peak 17348 weight 1.00000E+00 volume 8.90596E+05 ppm1 2.208 ppm2 0.572 !2
ASSI {1686} ( resid 177 and name HG# ) (( resid 178 and name HG1 )) 3.418 1.718 2.568 peak 17349 weight 1.00000E+00 volume 7.95618E+05 ppm1 2.163 ppm2 0.573 !1
ASSI {1687} (( resid 178 and name HB1 )) (( resid 178 and name HB2 )) 2.089 0.2885 0.2885 peak 11370 weight 1.00000E+00 volume 2.54276E+07 ppm1 1.971 ppm2 1.850
ASSI {1688} (( resid 178 and name HB2 )) (( resid 178 and name HG1 )) 2.339 0.539 0.539 peak 11371 weight 1.00000E+00 volume 8.17713E+06 ppm1 1.836 ppm2 2.160
ASSI {1689} (( resid 178 and name HB1 )) (( resid 178 and name HG1 )) 2.298 0.498 0.498 peak 16977 weight 1.00000E+00 volume 9.49365E+06 ppm1 1.976 ppm2 2.155
ASSI {1690} (( resid 63 and name HD2 )) (( resid 178 and name HG1 )) 3.319 1.619 5.779 peak 18220 weight 1.00000E+00 volume 3.31597E+05 ppm1 4.150 ppm2 2.145 !2
!ASSI {1691} (( resid 134 and name HG2 )) (( resid 112 and name HB )) 3.48 1.78 4.72 peak 14674 weight 1.00000E+00 volume 2.19358E+05 ppm1 2.147 ppm2 4.954 !4
!ASSI {1692} (( resid 78 and name HB2 )) ( resid 14 and name HD# ) 3.284 1.584 5.264 peak 13578 weight 1.00000E+00 volume 3.63767E+05 ppm1 1.654 ppm2 3.131 !5
!ASSI {1693} (( resid 168 and name HB1 )) ( resid 125 and name HG# ) 3.045 1.345 6.084 peak 16531 weight 1.00000E+00 volume 6.72750E+05 ppm1 1.721 ppm2 1.235 !2
!ASSI {1694} ( resid 170 and name HG1#) (( resid 142 and name HG )) 2.907 1.207 6.627 peak 10847 weight 1.00000E+00 volume 3.31956E+06 ppm1 0.474 ppm2 1.572 !4
!ASSI {1695} (( resid 37 and name HB2 )) (( resid 14 and name HG1 )) 3.152 1.452 6.303 peak 18592 weight 1.00000E+00 volume 5.31774E+05 ppm1 2.759 ppm2 1.742 !3
!ASSI {1696} (( resid 174 and name HB1 )) (( resid 175 and name HE )) 2.887 1.187 5.387 peak 15427 weight 1.00000E+00 volume 1.09012E+06 ppm1 1.733 ppm2 6.754 !7
!ASSI {1697} (( resid 147 and name HA2 )) (( resid 143 and name HB2 )) 3.474 1.774 6.755 peak 13226 weight 1.00000E+00 volume 2.06583E+05 ppm1 2.445 ppm2 4.319 !3
!ASSI {1698} (( resid 149 and name HG2 )) ( resid 49 and name HG2#) 3.784 2.084 4.574 peak 16623 weight 1.00000E+00 volume 3.62321E+05 ppm1 0.832 ppm2 2.516 !3
!ASSI {1699} (( resid 72 and name HB2 )) (( resid 39 and name HB1 )) 3.335 1.635 5.075 peak 14247 weight 1.00000E+00 volume 3.26849E+05 ppm1 2.445 ppm2 3.843 !4
!ASSI {1700} ( resid 124 and name HE# ) ( resid 170 and name HG1#) 3.516 1.816 4.786 peak 11695 weight 1.00000E+00 volume 2.14464E+06 ppm1 2.025 ppm2 0.461 !5
!ASSI {1701} (( resid 20 and name HB1 )) (( resid 12 and name HB1 )) 3.473 1.773 4.673 peak 15098 weight 1.00000E+00 volume 2.31234E+05 ppm1 2.136 ppm2 1.219 !5
!ASSI {1702} ( resid 49 and name HG1#) ( resid 27 and name HB# ) 4.111 2.411 4.401 peak 16632 weight 1.00000E+00 volume 1.90966E+05 ppm1 1.077 ppm2 3.427 !2
!ASSI {1703} (( resid 95 and name HD1 )) (( resid 96 and name HG11)) 3.753 2.053 4.604 peak 21029 weight 1.00000E+00 volume 1.33965E+05 ppm1 1.682 ppm2 0.150 !4
!ASSI {1704} (( resid 10 and name HB2 )) (( resid 12 and name HB1 )) 3.124 1.424 5.804 peak 15109 weight 1.00000E+00 volume 5.20473E+05 ppm1 2.128 ppm2 3.165 !3
!ASSI {1705} ( resid 88 and name HD1#) (( resid 47 and name HZ2 )) 4.294 2.594 4.684 peak 23554 weight 1.00000E+00 volume 1.32862E+05 ppm1 0.751 ppm2 6.984 !3
!OR {1705} ( resid 88 and name HD1#) (( resid 47 and name HD1 ))
!ASSI {1706} (( resid 151 and name HB1 )) ( resid 84 and name HB# ) 3.529 1.829 4.919 peak 12321 weight 1.00000E+00 volume 2.06414E+05 ppm1 1.185 ppm2 1.701 !4
!ASSI {1707} (( resid 61 and name HB )) (( resid 151 and name HG )) 3.403 1.703 4.733 peak 19498 weight 1.00000E+00 volume 2.58117E+05 ppm1 2.052 ppm2 1.362 !4
!ASSI {1708} (( resid 69 and name HG2 )) (( resid 17 and name HG1 )) 2.624 0.924 5.575 peak 17974 weight 1.00000E+00 volume 2.71982E+06 ppm1 1.946 ppm2 2.258 !3
!OR {1708} (( resid 69 and name HG2 )) (( resid 17 and name HB2 ))
!ASSI {1709} ( resid 26 and name HB# ) (( resid 30 and name HB1 )) 3.078 1.378 6.528 peak 15488 weight 1.00000E+00 volume 6.27634E+05 ppm1 2.708 ppm2 2.898 !3
!ASSI {1710} (( resid 37 and name HB1 )) ( resid 8 and name HG2#) 3.835 2.135 4.814 peak 17582 weight 1.00000E+00 volume 3.20067E+05 ppm1 -0.559 ppm2 2.641 !3
!ASSI {1711} (( resid 69 and name HB1 )) (( resid 40 and name HG12)) 3.385 1.685 7.545 peak 11106 weight 1.00000E+00 volume 2.76618E+05 ppm1 1.775 ppm2 0.696 !3
!ASSI {1712} (( resid 129 and name HB2 )) ( resid 158 and name HD# ) 3.593 1.893 4.433 peak 14726 weight 1.00000E+00 volume 1.83812E+05 ppm1 3.143 ppm2 4.279 !3
!ASSI {1713} ( resid 49 and name HG1#) (( resid 63 and name HB2 )) 3.899 2.199 5.629 peak 16619 weight 1.00000E+00 volume 3.03406E+05 ppm1 1.071 ppm2 2.114 !3
!ASSI {1714} (( resid 52 and name HG1 )) (( resid 77 and name HB1 )) 3.925 2.225 4.385 peak 15317 weight 1.00000E+00 volume 9.14737E+04 ppm1 3.275 ppm2 1.477 !3
!ASSI {1715} (( resid 62 and name HB2 )) ( resid 85 and name HB# ) 4.249 2.549 5.129 peak 16728 weight 1.00000E+00 volume 1.51947E+05 ppm1 0.149 ppm2 1.361 !3
!ASSI {1716} (( resid 86 and name HB )) (( resid 63 and name HD2 )) 3.636 1.936 6.257 peak 18399 weight 1.00000E+00 volume 1.59430E+05 ppm1 1.553 ppm2 4.138 !4
!ASSI {1717} (( resid 91 and name HA1 )) (( resid 93 and name HB1 )) 3.381 1.681 5.011 peak 19952 weight 1.00000E+00 volume 2.93068E+05 ppm1 3.888 ppm2 1.954 !4
!ASSI {1718} (( resid 91 and name HA2 )) (( resid 93 and name HB2 )) 3.67 1.97 5.439 peak 19954 weight 1.00000E+00 volume 1.42629E+05 ppm1 4.167 ppm2 1.775 !4
!ASSI {1719} (( resid 104 and name HB1 )) ( resid 158 and name HG# ) 3.096 1.396 5.396 peak 13012 weight 1.00000E+00 volume 5.27763E+05 ppm1 2.949 ppm2 1.723 !4
!ASSI {1720} (( resid 158 and name HB2 )) (( resid 105 and name HB1 )) 3.441 1.741 7.101 peak 13088 weight 1.00000E+00 volume 2.52014E+05 ppm1 3.781 ppm2 1.968 !4
!ASSI {1721} (( resid 158 and name HB2 )) (( resid 105 and name HB2 )) 3.292 1.592 5.562 peak 13089 weight 1.00000E+00 volume 3.81133E+05 ppm1 3.740 ppm2 1.970 !4
!ASSI {1722} (( resid 108 and name HG1 )) (( resid 106 and name HA2 )) 3.24 1.54 6.161 peak 11067 weight 1.00000E+00 volume 4.11346E+05 ppm1 4.103 ppm2 1.445 !3
!ASSI {1723} (( resid 134 and name HG1 )) (( resid 112 and name HB )) 3.557 1.857 4.857 peak 14673 weight 1.00000E+00 volume 1.80704E+05 ppm1 2.177 ppm2 4.953 !3
!ASSI {1724} ( resid 116 and name HB# ) (( resid 146 and name HD2 )) 2.937 1.237 5.177 peak 12677 weight 1.00000E+00 volume 9.08153E+05 ppm1 1.929 ppm2 3.179 !4
!ASSI {1725} ( resid 116 and name HB# ) (( resid 146 and name HD1 )) 2.822 1.122 6.572 peak 12678 weight 1.00000E+00 volume 1.31836E+06 ppm1 1.927 ppm2 3.257 !4
!ASSI {1726} (( resid 144 and name HB1 )) (( resid 116 and name HD2 )) 3.6 1.9 5.14 peak 15189 weight 1.00000E+00 volume 1.88346E+05 ppm1 3.470 ppm2 2.708 !3
!ASSI {1727} (( resid 116 and name HD2 )) (( resid 122 and name HZ )) 3.452 1.752 5.082 peak 15224 weight 1.00000E+00 volume 2.49398E+05 ppm1 3.467 ppm2 7.157 !4
!ASSI {1728} (( resid 160 and name HD1 )) (( resid 130 and name HB2 )) 3.468 1.768 6.818 peak 13318 weight 1.00000E+00 volume 2.38295E+05 ppm1 3.046 ppm2 3.404 !3
!ASSI {1729} (( resid 137 and name HB1 )) (( resid 98 and name HG11)) 3.326 1.626 8.016 peak 12122 weight 1.00000E+00 volume 3.35313E+05 ppm1 3.057 ppm2 0.716 !3
!ASSI {1730} ( resid 138 and name HG2#) (( resid 151 and name HG )) 3.739 2.039 4.349 peak 18198 weight 1.00000E+00 volume 3.70781E+05 ppm1 1.358 ppm2 0.316 !3
!ASSI {1731} (( resid 178 and name HB2 )) ( resid 138 and name HD1#) 3.457 1.757 4.747 peak 20731 weight 1.00000E+00 volume 7.99985E+05 ppm1 0.787 ppm2 1.846 !2
!ASSI {1732} (( resid 151 and name HB1 )) ( resid 84 and name HG# ) 2.703 1.003 6.083 peak 12848 weight 1.00000E+00 volume 2.00516E+06 ppm1 1.334 ppm2 1.160 !4
!ASSI {1733} (( resid 174 and name HB2 )) ( resid 96 and name HG2#) 3.591 1.891 5.392 peak 18105 weight 1.00000E+00 volume 5.97188E+05 ppm1 -0.441 ppm2 1.656 !3
!ASSI {1734} (( resid 12 and name HB2 )) (( resid 39 and name HB2 )) 3.487 1.787 6.217 peak 15116 weight 1.00000E+00 volume 2.22623E+05 ppm1 2.228 ppm2 4.331 !3
!ASSI {1735} (( resid 18 and name HA2 )) (( resid 38 and name HB2 )) 3.513 1.813 5.233 peak 18837 weight 1.00000E+00 volume 2.06706E+05 ppm1 2.775 ppm2 4.498 !4
!ASSI {1736} (( resid 37 and name HB1 )) (( resid 20 and name HB1 )) 3.548 1.848 6.368 peak 18599 weight 1.00000E+00 volume 1.90105E+05 ppm1 2.618 ppm2 1.207 !4
!ASSI {1737} ( resid 30 and name HD# ) (( resid 12 and name HG2 )) 3.833 2.133 5.094 peak 19123 weight 1.00000E+00 volume 2.06894E+05 ppm1 2.741 ppm2 6.872 !3
!ASSI {1738} (( resid 20 and name HB1 )) (( resid 39 and name HB2 )) 3.829 2.129 4.279 peak 13751 weight 1.00000E+00 volume 1.19205E+05 ppm1 1.231 ppm2 4.317 !3
!ASSI {1739} (( resid 40 and name HG12)) (( resid 47 and name HB1 )) 3.442 1.742 5.132 peak 12012 weight 1.00000E+00 volume 2.49676E+05 ppm1 2.933 ppm2 0.712 !3
!ASSI {1740} (( resid 65 and name HA1 )) ( resid 46 and name HG2#) 4.006 2.306 4.236 peak 19477 weight 1.00000E+00 volume 2.17788E+05 ppm1 4.257 ppm2 0.894 !2
!ASSI {1741} (( resid 60 and name HB2 )) (( resid 51 and name HG2 )) 3.564 1.864 6.584 peak 16284 weight 1.00000E+00 volume 1.86465E+05 ppm1 3.215 ppm2 1.994 !3
!ASSI {1742} (( resid 91 and name HA1 )) (( resid 93 and name HB2 )) 3.529 1.829 5.259 peak 19953 weight 1.00000E+00 volume 1.97559E+05 ppm1 3.888 ppm2 1.775 !3
!ASSI {1743} ( resid 133 and name HD# ) (( resid 110 and name HG2 )) 3.901 2.201 6.131 peak 18907 weight 1.00000E+00 volume 2.75132E+05 ppm1 2.079 ppm2 0.749 !4
!ASSI {1744} ( resid 133 and name HD# ) ( resid 112 and name HG2#) 3.982 2.282 4.132 peak 12816 weight 1.00000E+00 volume 7.81061E+05 ppm1 1.492 ppm2 0.737 !2
!ASSI {1745} (( resid 127 and name HG11)) (( resid 115 and name HB2 )) 3.412 1.712 5.071 peak 19293 weight 1.00000E+00 volume 2.25473E+05 ppm1 1.042 ppm2 0.856 !3
!ASSI {1746} (( resid 124 and name HB2 )) (( resid 126 and name HB1 )) 2.846 1.146 5.676 peak 13779 weight 1.00000E+00 volume 1.31143E+06 ppm1 1.709 ppm2 1.995 !3
!ASSI {1747} (( resid 130 and name HB1 )) (( resid 158 and name HB2 )) 3.55 1.85 6.23 peak 19733 weight 1.00000E+00 volume 1.89475E+05 ppm1 2.816 ppm2 1.982 !3
!ASSI {1748} (( resid 96 and name HG12)) ( resid 131 and name HE# ) 3.327 1.627 5.706 peak 14970 weight 1.00000E+00 volume 3.42817E+05 ppm1 3.049 ppm2 0.893 !3
!ASSI {1749} (( resid 139 and name HB2 )) (( resid 174 and name HB2 )) 2.901 1.201 8.211 peak 21371 weight 1.00000E+00 volume 1.00746E+06 ppm1 1.678 ppm2 2.984 !3
!ASSI {1750} ( resid 142 and name HB# ) (( resid 145 and name HB1 )) 3.852 2.152 4.242 peak 18628 weight 1.00000E+00 volume 9.44128E+04 ppm1 2.938 ppm2 1.450 !3
!ASSI {1751} (( resid 167 and name HB2 )) (( resid 148 and name HD1 )) 3.413 1.713 5.683 peak 17308 weight 1.00000E+00 volume 2.65025E+05 ppm1 3.775 ppm2 3.250 !4
!ASSI {1752} (( resid 150 and name HB2 )) (( resid 173 and name HB2 )) 3.864 2.164 4.853 peak 20147 weight 1.00000E+00 volume 1.02326E+05 ppm1 3.564 ppm2 3.743 !3
!ASSI {1753} (( resid 178 and name HB1 )) (( resid 86 and name HB )) 3.054 1.354 5.584 peak 18393 weight 1.00000E+00 volume 6.47966E+05 ppm1 1.559 ppm2 1.986 !4
!ASSI {1754} (( resid 41 and name HB2 )) (( resid 20 and name HG2 )) 3.327 1.627 5.867 peak 12766 weight 1.00000E+00 volume 3.20932E+05 ppm1 1.110 ppm2 1.666 !3
!OR {1754} (( resid 41 and name HE2 )) (( resid 20 and name HG2 ))
!ASSI {1755} (( resid 41 and name HB2 )) (( resid 20 and name HG1 )) 2.617 0.917 7.817 peak 12768 weight 1.00000E+00 volume 2.35356E+06 ppm1 1.465 ppm2 1.690 !3
!OR {1755} (( resid 41 and name HE2 )) (( resid 20 and name HG1 ))
!ASSI {1756} (( resid 60 and name HB2 )) (( resid 148 and name HB1 )) 3.404 1.704 5.064 peak 16286 weight 1.00000E+00 volume 2.73689E+05 ppm1 3.222 ppm2 1.667 !2
!ASSI {1757} (( resid 167 and name HB1 )) (( resid 148 and name HD1 )) 3.519 1.819 5.94 peak 23067 weight 1.00000E+00 volume 2.17849E+05 ppm1 4.155 ppm2 3.247 !3
!ASSI {1758} (( resid 52 and name HB1 )) ( resid 30 and name HE# ) 4.08 2.38 5.49 peak 13970 weight 1.00000E+00 volume 1.37016E+05 ppm1 1.232 ppm2 6.375 !3
!ASSI {1759} ( resid 58 and name HD# ) (( resid 52 and name HB1 )) 3.965 2.265 4.945 peak 13972 weight 1.00000E+00 volume 1.60018E+05 ppm1 1.230 ppm2 7.230 !3
!ASSI {1760} (( resid 52 and name HD1 )) ( resid 58 and name HE# ) 3.069 1.369 5.369 peak 17208 weight 1.00000E+00 volume 1.31168E+06 ppm1 2.996 ppm2 6.826 !4
!ASSI {1761} ( resid 126 and name HG# ) (( resid 124 and name HG1 )) 3.244 1.544 4.984 peak 14182 weight 1.00000E+00 volume 4.20995E+05 ppm1 2.204 ppm2 2.611 !3
!ASSI {1762} (( resid 95 and name HE2 )) ( resid 133 and name HD# ) 3.22 1.52 4.89 peak 17063 weight 1.00000E+00 volume 1.19786E+06 ppm1 2.879 ppm2 0.738 !4
!ASSI {1763} (( resid 148 and name HD1 )) ( resid 76 and name HD2#) 3.611 1.911 4.621 peak 12516 weight 1.00000E+00 volume 5.27846E+05 ppm1 3.263 ppm2 0.592 !3
!ASSI {1764} (( resid 19 and name HG2 )) (( resid 10 and name HB2 )) 3.155 1.455 6.975 peak 13191 weight 1.00000E+00 volume 5.35472E+05 ppm1 1.926 ppm2 3.156 !3
!ASSI {1765} (( resid 40 and name HG11)) (( resid 49 and name HB )) 3.614 1.914 4.854 peak 19993 weight 1.00000E+00 volume 1.67337E+05 ppm1 1.395 ppm2 2.273 !3
!ASSI {1766} (( resid 65 and name HA2 )) ( resid 46 and name HG2#) 3.368 1.668 5.548 peak 19476 weight 1.00000E+00 volume 9.00622E+05 ppm1 3.898 ppm2 0.909 !3
!ASSI {1767} ( resid 62 and name HD1#) ( resid 58 and name HB# ) 4.139 2.439 5.81 peak 19654 weight 1.00000E+00 volume 1.95320E+05 ppm1 0.281 ppm2 2.909 !3
!ASSI {1768} (( resid 61 and name HB )) ( resid 88 and name HD2#) 3.258 1.558 6.088 peak 19500 weight 1.00000E+00 volume 1.19839E+06 ppm1 2.055 ppm2 0.804 !2
!ASSI {1769} ( resid 9 and name HG2#) (( resid 67 and name HB1 )) 3.856 2.156 5.066 peak 11728 weight 1.00000E+00 volume 2.77510E+05 ppm1 0.546 ppm2 3.801 !3
!ASSI {1770} (( resid 108 and name HG2 )) (( resid 106 and name HA1 )) 3.664 1.964 6.084 peak 15908 weight 1.00000E+00 volume 1.45978E+05 ppm1 1.408 ppm2 3.836 !3
!ASSI {1771} (( resid 138 and name HG11)) (( resid 63 and name HD1 )) 2.741 1.041 5.451 peak 18226 weight 1.00000E+00 volume 1.71474E+06 ppm1 3.663 ppm2 1.470 !4
!ASSI {1772} (( resid 157 and name HB2 )) (( resid 158 and name HE )) 3.817 2.117 5.977 peak 21190 weight 1.00000E+00 volume 1.15033E+05 ppm1 2.793 ppm2 7.488 !4
!ASSI {1773} (( resid 178 and name HB2 )) ( resid 90 and name HB# ) 3.213 1.513 6.653 peak 20243 weight 1.00000E+00 volume 4.46304E+05 ppm1 3.883 ppm2 1.828 !3
!ASSI {1774} ( resid 30 and name HD# ) ( resid 19 and name HD# ) 2.94 1.24 5.3 peak 11238 weight 1.00000E+00 volume 1.93319E+06 ppm1 3.349 ppm2 6.864 !4
!ASSI {1775} (( resid 41 and name HB2 )) ( resid 22 and name HB# ) 3.382 1.682 5.312 peak 14761 weight 1.00000E+00 volume 2.63888E+05 ppm1 2.181 ppm2 1.686 !3
!ASSI {1776} ( resid 9 and name HG2#) ( resid 66 and name HB# ) 3.832 2.132 4.432 peak 13052 weight 1.00000E+00 volume 3.00517E+05 ppm1 1.991 ppm2 0.559 !3
!ASSI {1777} (( resid 68 and name HD2 )) ( resid 74 and name HE# ) 4.07 2.37 4.79 peak 16923 weight 1.00000E+00 volume 2.04201E+05 ppm1 3.923 ppm2 2.413 !3
!ASSI {1778} (( resid 95 and name HE1 )) ( resid 133 and name HD# ) 3.429 1.729 4.68 peak 17062 weight 1.00000E+00 volume 8.16779E+05 ppm1 2.759 ppm2 0.746 !3
!ASSI {1779} ( resid 62 and name HD2#) (( resid 149 and name HB1 )) 4.153 2.453 5.543 peak 19643 weight 1.00000E+00 volume 1.91004E+05 ppm1 -0.239 ppm2 1.757 !3
!ASSI {1780} (( resid 167 and name HB1 )) (( resid 160 and name HD1 )) 3.325 1.625 5.065 peak 17305 weight 1.00000E+00 volume 3.50298E+05 ppm1 4.157 ppm2 3.423 !3
!ASSI {1781} (( resid 176 and name HG11)) ( resid 63 and name HG# ) 2.931 1.231 5.431 peak 12298 weight 1.00000E+00 volume 9.69422E+05 ppm1 1.998 ppm2 0.876 !3
!ASSI {1782} (( resid 8 and name HB )) (( resid 23 and name HB1 )) 3.723 2.023 4.343 peak 13309 weight 1.00000E+00 volume 1.57805E+05 ppm1 2.441 ppm2 -0.356 !3
!ASSI {1783} ( resid 34 and name HD1#) (( resid 79 and name HB2 )) 3.106 1.406 7.336 peak 18996 weight 1.00000E+00 volume 1.91857E+06 ppm1 0.869 ppm2 1.899 !4
!ASSI {1784} (( resid 52 and name HD1 )) ( resid 76 and name HD1#) 4.178 2.478 4.308 peak 18049 weight 1.00000E+00 volume 1.66030E+05 ppm1 2.988 ppm2 0.750 !2
!ASSI {1785} (( resid 68 and name HD1 )) ( resid 74 and name HE# ) 3.998 2.298 6.028 peak 16924 weight 1.00000E+00 volume 2.37126E+05 ppm1 3.823 ppm2 2.418 !4
!ASSI {1786} (( resid 126 and name HB2 )) (( resid 100 and name HB2 )) 2.49 0.79 5.92 peak 17223 weight 1.00000E+00 volume 3.79671E+06 ppm1 2.457 ppm2 2.107 !3
!ASSI {1787} (( resid 108 and name HG1 )) (( resid 106 and name HA1 )) 3.527 1.827 4.897 peak 15907 weight 1.00000E+00 volume 2.10673E+05 ppm1 1.459 ppm2 3.835 !2
!ASSI {1788} (( resid 63 and name HD1 )) ( resid 136 and name HG1#) 3.365 1.665 5.145 peak 18231 weight 1.00000E+00 volume 8.61014E+05 ppm1 3.660 ppm2 0.987 !3
!ASSI {1789} ( resid 172 and name HB# ) (( resid 147 and name HA1 )) 2.449 0.749 6.009 peak 16442 weight 1.00000E+00 volume 5.34928E+06 ppm1 3.894 ppm2 4.230 !4
!ASSI {1790} ( resid 19 and name HD# ) (( resid 10 and name HB1 )) 3.546 1.846 5.446 peak 11221 weight 1.00000E+00 volume 2.01766E+05 ppm1 3.349 ppm2 2.581 !3
!ASSI {1791} (( resid 18 and name HA2 )) (( resid 20 and name HG2 )) 3.787 2.087 4.946 peak 17004 weight 1.00000E+00 volume 1.22968E+05 ppm1 4.508 ppm2 1.100 !3
!ASSI {1792} (( resid 44 and name HA2 )) ( resid 85 and name HB# ) 3.739 2.039 5.018 peak 16735 weight 1.00000E+00 volume 4.09362E+05 ppm1 0.142 ppm2 4.092 !3
!ASSI {1793} ( resid 94 and name HD# ) (( resid 92 and name HA2 )) 4.0 2.3 4.49 peak 16035 weight 1.00000E+00 volume 1.48667E+05 ppm1 3.946 ppm2 6.623 !2
!ASSI {1794} (( resid 113 and name HB1 )) (( resid 174 and name HB2 )) 2.811 1.111 6.811 peak 17403 weight 1.00000E+00 volume 1.42587E+06 ppm1 2.359 ppm2 1.664 !3
!ASSI {1795} (( resid 141 and name HG1 )) ( resid 58 and name HE# ) 3.573 1.873 4.943 peak 17879 weight 1.00000E+00 volume 3.70732E+05 ppm1 2.653 ppm2 6.834 !3
!ASSI {1796} (( resid 147 and name HA1 )) ( resid 58 and name HE# ) 3.244 1.544 4.764 peak 16449 weight 1.00000E+00 volume 8.23617E+05 ppm1 3.880 ppm2 6.834 !3
!ASSI {1797} (( resid 94 and name HB1 )) (( resid 89 and name HB1 )) 3.561 1.861 4.67 peak 22290 weight 1.00000E+00 volume 1.87894E+05 ppm1 2.012 ppm2 2.776 !3
!ASSI {1798} ( resid 177 and name HG# ) ( resid 151 and name HD# ) 3.625 1.925 5.205 peak 10564 weight 1.00000E+00 volume 1.51321E+06 ppm1 0.762 ppm2 0.585 !3
!ASSI {1799} (( resid 12 and name HG1 )) (( resid 78 and name HB2 )) 3.417 1.717 5.997 peak 19101 weight 1.00000E+00 volume 2.45928E+05 ppm1 2.799 ppm2 3.126 !3
!ASSI {1800} (( resid 69 and name HB1 )) (( resid 15 and name HB1 )) 3.108 1.408 5.568 peak 11112 weight 1.00000E+00 volume 5.59504E+05 ppm1 1.766 ppm2 2.519 !3
!ASSI {1801} (( resid 20 and name HG1 )) (( resid 17 and name HG2 )) 3.508 1.808 6.658 peak 12770 weight 1.00000E+00 volume 2.23382E+05 ppm1 1.464 ppm2 2.345 !3
!ASSI {1802} ( resid 49 and name HG2#) ( resid 27 and name HB# ) 4.171 2.471 5.311 peak 16631 weight 1.00000E+00 volume 1.71388E+05 ppm1 0.836 ppm2 3.434 !2
!ASSI {1803} ( resid 34 and name HD1#) ( resid 79 and name HG# ) 3.096 1.396 6.026 peak 11401 weight 1.00000E+00 volume 1.81396E+06 ppm1 0.864 ppm2 1.614 !3
!ASSI {1804} (( resid 39 and name HB2 )) ( resid 42 and name HG1#) 2.882 1.182 8.102 peak 23556 weight 1.00000E+00 volume 3.38443E+06 ppm1 0.742 ppm2 4.312 !4
!ASSI {1805} (( resid 52 and name HD1 )) (( resid 77 and name HB1 )) 3.009 1.309 5.079 peak 18036 weight 1.00000E+00 volume 7.64473E+05 ppm1 2.987 ppm2 3.292 !3
!ASSI {1806} (( resid 75 and name HA1 )) (( resid 78 and name HB2 )) 3.656 1.956 5.276 peak 13387 weight 1.00000E+00 volume 1.57868E+05 ppm1 2.863 ppm2 3.117 !4
!ASSI {1807} (( resid 126 and name HB2 )) (( resid 100 and name HB1 )) 2.622 0.922 5.861 peak 17225 weight 1.00000E+00 volume 2.46512E+06 ppm1 2.315 ppm2 2.110 !3
!ASSI {1808} (( resid 102 and name HA1 )) (( resid 126 and name HB2 )) 3.21 1.51 5.6 peak 14816 weight 1.00000E+00 volume 4.29208E+05 ppm1 3.852 ppm2 2.119 !3
!ASSI {1809} (( resid 128 and name HB2 )) ( resid 104 and name HE# ) 3.725 2.025 4.585 peak 13235 weight 1.00000E+00 volume 2.86055E+05 ppm1 3.155 ppm2 7.231 !2
!ASSI {1810} (( resid 160 and name HG2 )) (( resid 129 and name HB1 )) 3.598 1.898 5.708 peak 11529 weight 1.00000E+00 volume 1.77999E+05 ppm1 4.506 ppm2 1.745 !3
!ASSI {1811} (( resid 130 and name HB1 )) (( resid 97 and name HG2 )) 3.595 1.895 5.514 peak 19732 weight 1.00000E+00 volume 1.83816E+05 ppm1 2.808 ppm2 2.170 !2
!ASSI {1812} (( resid 138 and name HG12)) (( resid 174 and name HB2 )) 3.34 1.64 5.009 peak 10543 weight 1.00000E+00 volume 3.40883E+05 ppm1 0.661 ppm2 1.676 !3
!ASSI {1813} (( resid 171 and name HG1 )) ( resid 139 and name HD# ) 4.184 2.484 5.315 peak 12455 weight 1.00000E+00 volume 1.19814E+05 ppm1 2.547 ppm2 6.184 !2
!ASSI {1814} ( resid 170 and name HG1#) ( resid 142 and name HD2#) 3.819 2.119 5.089 peak 10993 weight 1.00000E+00 volume 1.00716E+06 ppm1 0.903 ppm2 0.477 !3
!ASSI {1815} (( resid 163 and name HB2 )) (( resid 148 and name HE )) 3.857 2.157 5.047 peak 17486 weight 1.00000E+00 volume 1.08545E+05 ppm1 3.277 ppm2 7.532 !3
!ASSI {1816} (( resid 163 and name HB2 )) (( resid 160 and name HG1 )) 2.835 1.135 7.875 peak 13251 weight 1.00000E+00 volume 1.31135E+06 ppm1 1.491 ppm2 3.268 !3
!ASSI {1817} (( resid 167 and name HB2 )) (( resid 160 and name HD1 )) 3.312 1.612 5.673 peak 17306 weight 1.00000E+00 volume 3.41869E+05 ppm1 3.773 ppm2 3.414 !3
!ASSI {1818} (( resid 174 and name HD2 )) (( resid 173 and name HB1 )) 3.588 1.888 4.498 peak 17806 weight 1.00000E+00 volume 1.79129E+05 ppm1 3.517 ppm2 2.384 !2
!ASSI {1819} ( resid 62 and name HD1#) ( resid 151 and name HD# ) 4.304 2.604 4.275 peak 10560 weight 1.00000E+00 volume 3.97189E+05 ppm1 0.760 ppm2 0.263 !2
!ASSI {1820} (( resid 168 and name HB1 )) (( resid 162 and name HB1 )) 3.389 1.689 5.55 peak 18689 weight 1.00000E+00 volume 2.78592E+05 ppm1 3.294 ppm2 1.227 !3
!ASSI {1821} (( resid 78 and name HB2 )) (( resid 13 and name HB1 )) 3.575 1.875 5.686 peak 15691 weight 1.00000E+00 volume 1.92197E+05 ppm1 2.333 ppm2 3.144 !3
!ASSI {1822} (( resid 40 and name HG12)) (( resid 47 and name HB2 )) 3.381 1.681 4.801 peak 21399 weight 1.00000E+00 volume 2.81306E+05 ppm1 2.677 ppm2 0.712 !3
!ASSI {1823} (( resid 78 and name HB2 )) ( resid 49 and name HG2#) 4.336 2.636 6.106 peak 20261 weight 1.00000E+00 volume 1.20088E+05 ppm1 3.133 ppm2 0.840 !3
!ASSI {1824} (( resid 118 and name HG11)) (( resid 114 and name HB2 )) 3.513 1.813 5.183 peak 13600 weight 1.00000E+00 volume 2.17429E+05 ppm1 1.055 ppm2 2.536 !3
!ASSI {1825} (( resid 117 and name HB2 )) ( resid 142 and name HD1#) 4.411 2.711 6.421 peak 16689 weight 1.00000E+00 volume 1.24552E+05 ppm1 3.518 ppm2 0.975 !3
!ASSI {1826} (( resid 95 and name HB2 )) (( resid 133 and name HG )) 2.907 1.207 7.377 peak 20973 weight 1.00000E+00 volume 9.95784E+05 ppm1 1.528 ppm2 2.074 !4
!ASSI {1827} (( resid 133 and name HB1 )) (( resid 94 and name HB1 )) 3.08 1.38 7.13 peak 23197 weight 1.00000E+00 volume 6.22626E+05 ppm1 2.768 ppm2 1.717 !3
!ASSI {1828} ( resid 152 and name HD# ) (( resid 163 and name HZ2 )) 3.583 1.883 5.053 peak 15480 weight 1.00000E+00 volume 5.66709E+05 ppm1 -0.567 ppm2 7.278 !3
!ASSI {1829} (( resid 11 and name HB1 )) (( resid 67 and name HB1 )) 2.915 1.215 7.435 peak 18433 weight 1.00000E+00 volume 1.00432E+06 ppm1 3.216 ppm2 3.807 !4
!ASSI {1830} (( resid 14 and name HB2 )) (( resid 72 and name HB2 )) 3.092 1.392 7.162 peak 14239 weight 1.00000E+00 volume 6.31091E+05 ppm1 2.440 ppm2 1.692 !3
!ASSI {1831} (( resid 18 and name HA2 )) (( resid 38 and name HB1 )) 3.329 1.629 6.709 peak 18839 weight 1.00000E+00 volume 3.32899E+05 ppm1 2.332 ppm2 4.484 !4
!ASSI {1832} (( resid 74 and name HG1 )) (( resid 71 and name HG2 )) 3.462 1.762 7.412 peak 14847 weight 1.00000E+00 volume 2.40741E+05 ppm1 2.876 ppm2 2.090 !3
!ASSI {1833} ( resid 61 and name HD1#) (( resid 145 and name HB2 )) 3.331 1.631 7.721 peak 14742 weight 1.00000E+00 volume 1.04427E+06 ppm1 0.664 ppm2 1.875 !3
!ASSI {1834} ( resid 48 and name HB# ) (( resid 149 and name HG1 )) 3.892 2.192 6.292 peak 19382 weight 1.00000E+00 volume 3.15262E+05 ppm1 1.114 ppm2 2.314 !3
!ASSI {1835} (( resid 178 and name HG2 )) (( resid 4 and name HB )) 3.568 1.868 8.148 peak 14192 weight 1.00000E+00 volume 2.03843E+05 ppm1 4.283 ppm2 2.204 !2
!ASSI {1836} (( resid 14 and name HB2 )) (( resid 72 and name HB1 )) 3.135 1.435 8.005 peak 14240 weight 1.00000E+00 volume 5.38421E+05 ppm1 2.564 ppm2 1.691 !3
!ASSI {1837} (( resid 18 and name HA2 )) (( resid 39 and name HB1 )) 2.553 0.853 7.532 peak 16988 weight 1.00000E+00 volume 3.39313E+06 ppm1 4.500 ppm2 3.822 !3
!!ASSI {1838} (( resid 18 and name HA2 )) (( resid 39 and name HB2 )) 3.085 1.385 7.114 peak 21776 weight 1.00000E+00 volume 6.12025E+05 ppm1 4.312 ppm2 4.481 !3
!ASSI {1839} (( resid 34 and name HB1 )) (( resid 20 and name HG2 )) 3.358 1.658 6.668 peak 14135 weight 1.00000E+00 volume 3.38328E+05 ppm1 1.874 ppm2 1.096 !3
!ASSI {1840} (( resid 23 and name HB2 )) (( resid 47 and name HB2 )) 3.105 1.405 6.975 peak 13291 weight 1.00000E+00 volume 6.32385E+05 ppm1 3.037 ppm2 2.649 !3
!ASSI {1841} (( resid 23 and name HB1 )) (( resid 47 and name HB2 )) 3.255 1.555 7.215 peak 13292 weight 1.00000E+00 volume 4.17327E+05 ppm1 2.450 ppm2 2.663 !3
!!ASSI {1842} (( resid 36 and name HD2 )) ( resid 76 and name HD2#) 3.754 2.054 8.044 peak 11214 weight 1.00000E+00 volume 3.84177E+05 ppm1 3.140 ppm2 0.600 !3
!ASSI {1843} (( resid 36 and name HD2 )) (( resid 81 and name HB2 )) 2.902 1.202 10.02 peak 19135 weight 1.00000E+00 volume 1.29036E+06 ppm1 2.974 ppm2 3.139 !3
!ASSI {1844} (( resid 8 and name HG12)) (( resid 39 and name HB1 )) 3.887 2.187 7.377 peak 13157 weight 1.00000E+00 volume 9.36054E+04 ppm1 3.829 ppm2 -0.783 !3
!ASSI {1845} (( resid 8 and name HG12)) (( resid 39 and name HB2 )) 3.925 2.225 6.155 peak 13158 weight 1.00000E+00 volume 9.08850E+04 ppm1 4.316 ppm2 -0.786 !3
!ASSI {1846} (( resid 75 and name HA2 )) (( resid 49 and name HB )) 3.405 1.705 6.725 peak 21335 weight 1.00000E+00 volume 2.79094E+05 ppm1 2.309 ppm2 3.683 !3
!ASSI {1847} (( resid 64 and name HG1 )) (( resid 7 and name HG1 )) 2.845 1.145 7.865 peak 10933 weight 1.00000E+00 volume 1.38051E+06 ppm1 1.163 ppm2 2.300 !3
!ASSI {1848} (( resid 102 and name HA1 )) (( resid 130 and name HB2 )) 3.716 2.016 6.417 peak 13322 weight 1.00000E+00 volume 1.50171E+05 ppm1 3.043 ppm2 3.864 !3
!ASSI {1849} (( resid 174 and name HD1 )) (( resid 116 and name HG1 )) 3.274 1.574 7.104 peak 15162 weight 1.00000E+00 volume 3.65194E+05 ppm1 1.899 ppm2 2.182 !3
!ASSI {1850} (( resid 144 and name HB1 )) (( resid 120 and name HB1 )) 3.449 1.749 6.759 peak 15524 weight 1.00000E+00 volume 2.45041E+05 ppm1 1.959 ppm2 2.730 !3
!ASSI {1851} (( resid 74 and name HB2 )) (( resid 145 and name HB1 )) 3.204 1.504 7.314 peak 23536 weight 1.00000E+00 volume 4.18346E+05 ppm1 2.951 ppm2 2.790 !4
!ASSI {1852} (( resid 157 and name HB1 )) (( resid 97 and name HG1 )) 3.516 1.816 9.326 peak 12803 weight 1.00000E+00 volume 2.10865E+05 ppm1 3.183 ppm2 2.212 !2
!!ASSI {1853} (( resid 168 and name HB2 )) (( resid 162 and name HB1 )) 3.237 1.537 6.957 peak 18325 weight 1.00000E+00 volume 4.11343E+05 ppm1 1.674 ppm2 3.292 !3
!ASSI {1854} (( resid 163 and name HB2 )) (( resid 173 and name HB2 )) 3.889 2.189 6.459 peak 17472 weight 1.00000E+00 volume 1.01842E+05 ppm1 3.284 ppm2 3.743 !3
!ASSI {1855} (( resid 36 and name HD2 )) (( resid 81 and name HB1 )) 2.878 1.178 8.098 peak 19134 weight 1.00000E+00 volume 1.21630E+06 ppm1 3.318 ppm2 3.154 !2
!ASSI {1856} ( resid 34 and name HD1#) ( resid 42 and name HG1#) 3.021 1.321 7.13 peak 19001 weight 1.00000E+00 volume 7.12626E+06 ppm1 0.869 ppm2 0.739 !1
ASSI {0} ( resid 7 and name HG# ) (( resid 6 and name HN )) 3.091 1.391 5.041 peak 135 weight 1.00000E+00 volume 3.29006E+05 ppm1 1.182 ppm2 8.166 !3
ASSI {1} ( resid 7 and name HB# ) (( resid 6 and name HA )) 3.211 1.411 1.411 peak 1207 weight 1.00000E+00 volume 2.41568E+05 ppm1 4.538 ppm2 1.683
ASSI {2} (( resid 6 and name HA )) (( resid 6 and name HB )) 2.573 0.773 0.773 peak 2926 weight 1.00000E+00 volume 1.84464E+06 ppm1 4.078 ppm2 4.532
ASSI {3} (( resid 7 and name HA )) (( resid 6 and name HB )) 3.249 1.549 2.819 peak 2928 weight 1.00000E+00 volume 2.31674E+05 ppm1 4.080 ppm2 4.988 !2
ASSI {4} (( resid 20 and name HB1 )) (( resid 10 and name HN )) 3.41 1.71 2.33 peak 810 weight 1.00000E+00 volume 1.59769E+05 ppm1 1.214 ppm2 8.646 !1
ASSI {5} (( resid 10 and name HA )) ( resid 11 and name HD# ) 3.391 1.591 1.591 peak 1009 weight 1.00000E+00 volume 3.16831E+05 ppm1 4.638 ppm2 6.713
ASSI {6} (( resid 11 and name HB2 )) (( resid 39 and name HA )) 3.258 1.458 1.458 peak 495 weight 1.00000E+00 volume 2.34220E+05 ppm1 5.023 ppm2 3.362
ASSI {7} (( resid 20 and name HG2 )) (( resid 11 and name HA )) 3.366 1.666 2.676 peak 1678 weight 1.00000E+00 volume 1.62534E+05 ppm1 5.467 ppm2 1.061 !2
ASSI {8} (( resid 12 and name HA )) (( resid 34 and name HG )) 2.994 1.193 1.193 peak 1781 weight 1.00000E+00 volume 4.07419E+05 ppm1 1.690 ppm2 4.709
ASSI {9} (( resid 17 and name HA )) (( resid 13 and name HA )) 3.079 1.379 4.049 peak 102 weight 1.00000E+00 volume 3.28592E+05 ppm1 5.403 ppm2 4.589 !2
ASSI {10} (( resid 69 and name HG2 )) (( resid 13 and name HA )) 3.193 1.493 4.693 peak 105 weight 1.00000E+00 volume 2.59880E+05 ppm1 5.401 ppm2 1.985 !3
ASSI {11} ( resid 34 and name HD2#) (( resid 13 and name HA )) 4.03 2.33 3.51 peak 106 weight 1.00000E+00 volume 1.16238E+05 ppm1 5.397 ppm2 0.735 !2
ASSI {12} (( resid 13 and name HA )) (( resid 17 and name HB2 )) 3.385 1.685 3.885 peak 1136 weight 1.00000E+00 volume 1.55251E+05 ppm1 2.269 ppm2 5.392 !4
ASSI {13} (( resid 17 and name HN )) (( resid 39 and name HB2 )) 3.541 1.741 1.741 peak 678 weight 1.00000E+00 volume 1.05618E+05 ppm1 4.318 ppm2 6.231
ASSI {14} ( resid 19 and name HD# ) (( resid 20 and name HN )) 3.248 1.448 1.448 peak 173 weight 1.00000E+00 volume 2.25959E+05 ppm1 3.342 ppm2 8.129
ASSI {15} ( resid 34 and name HD2#) (( resid 19 and name HA )) 3.925 2.225 2.665 peak 2354 weight 1.00000E+00 volume 1.56509E+05 ppm1 0.801 ppm2 4.174 !1
ASSI {16} ( resid 20 and name HD# ) (( resid 20 and name HA )) 3.324 1.523 1.523 peak 1683 weight 1.00000E+00 volume 1.82851E+05 ppm1 5.719 ppm2 3.027
ASSI {17} (( resid 21 and name HB2 )) (( resid 33 and name HA )) 2.956 1.256 2.726 peak 1724 weight 1.00000E+00 volume 4.70935E+05 ppm1 4.431 ppm2 2.442 !2
ASSI {18} (( resid 21 and name HB2 )) (( resid 34 and name HA )) 3.004 1.304 2.674 peak 1932 weight 1.00000E+00 volume 4.49348E+05 ppm1 4.617 ppm2 2.356 !2
ASSI {19} ( resid 34 and name HD2#) (( resid 21 and name HA )) 3.885 2.085 2.085 peak 2234 weight 1.00000E+00 volume 1.57329E+05 ppm1 4.640 ppm2 0.740
ASSI {20} (( resid 21 and name HA )) (( resid 21 and name HN )) 3.2 1.4 1.4 peak 2239 weight 1.00000E+00 volume 2.38872E+05 ppm1 4.656 ppm2 8.939
ASSI {21} ( resid 8 and name HG2#) (( resid 22 and name HA )) 3.668 1.868 1.868 peak 883 weight 1.00000E+00 volume 2.61839E+05 ppm1 5.019 ppm2 -0.572
ASSI {22} (( resid 24 and name HA )) (( resid 23 and name HB2 )) 3.051 1.351 2.941 peak 1763 weight 1.00000E+00 volume 3.72718E+05 ppm1 5.274 ppm2 3.084 !2
ASSI {23} ( resid 7 and name HG# ) (( resid 24 and name HA )) 2.865 1.165 1.575 peak 128 weight 1.00000E+00 volume 6.70177E+05 ppm1 1.182 ppm2 5.317 !1
ASSI {24} (( resid 7 and name HB1 )) (( resid 24 and name HA )) 2.775 1.075 3.515 peak 1767 weight 1.00000E+00 volume 8.47882E+05 ppm1 5.272 ppm2 1.592 !3
ASSI {25} (( resid 24 and name HA )) (( resid 7 and name HD2 )) 2.83 1.13 3.43 peak 1768 weight 1.00000E+00 volume 6.82331E+05 ppm1 5.274 ppm2 1.516 !3
ASSI {26} (( resid 84 and name HA )) (( resid 26 and name HN )) 2.736 1.036 2.636 peak 872 weight 1.00000E+00 volume 9.50071E+05 ppm1 4.943 ppm2 8.159 !1
ASSI {27} ( resid 85 and name HB# ) (( resid 26 and name HA )) 3.747 1.947 1.947 peak 1191 weight 1.00000E+00 volume 2.14608E+05 ppm1 4.908 ppm2 0.154
ASSI {28} ( resid 8 and name HD1#) (( resid 26 and name HA )) 3.963 2.263 4.503 peak 1192 weight 1.00000E+00 volume 1.37607E+05 ppm1 4.914 ppm2 -0.044 !2
ASSI {29} ( resid 28 and name HB# ) (( resid 83 and name HN )) 3.583 1.883 3.973 peak 96 weight 1.00000E+00 volume 3.21973E+05 ppm1 1.381 ppm2 9.662 !2
ASSI {30} (( resid 53 and name HD1 )) (( resid 31 and name HA )) 3.067 1.367 3.627 peak 2596 weight 1.00000E+00 volume 3.67895E+05 ppm1 3.601 ppm2 4.816 !3
ASSI {31} (( resid 31 and name HA )) ( resid 32 and name HG2#) 2.941 1.241 2.041 peak 3583 weight 1.00000E+00 volume 1.60492E+06 ppm1 0.542 ppm2 4.805 !1
ASSI {32} (( resid 35 and name HA )) ( resid 32 and name HG2#) 3.871 2.171 3.491 peak 195 weight 1.00000E+00 volume 1.57312E+05 ppm1 4.482 ppm2 0.503 !2
ASSI {33} (( resid 36 and name HG1 )) (( resid 38 and name HN )) 3.359 1.659 2.519 peak 348 weight 1.00000E+00 volume 1.73840E+05 ppm1 1.805 ppm2 8.511 !1
OR {33} (( resid 36 and name HG1 )) (( resid 38 and name HD21))
ASSI {34} (( resid 37 and name HN )) (( resid 36 and name HG1 )) 3.492 1.692 1.692 peak 349 weight 1.00000E+00 volume 1.31460E+05 ppm1 1.805 ppm2 9.765
ASSI {35} (( resid 36 and name HD2 )) (( resid 36 and name HA )) 2.868 1.168 1.898 peak 458 weight 1.00000E+00 volume 6.34837E+05 ppm1 3.123 ppm2 4.804 !1
ASSI {36} (( resid 37 and name HA )) (( resid 39 and name HA )) 3.23 1.53 4.08 peak 1504 weight 1.00000E+00 volume 2.32515E+05 ppm1 5.316 ppm2 5.043 !2
ASSI {37} (( resid 37 and name HA )) (( resid 38 and name HD22)) 3.312 1.612 3.192 peak 1512 weight 1.00000E+00 volume 1.89428E+05 ppm1 5.322 ppm2 8.116 !2
ASSI {38} (( resid 40 and name HG11)) (( resid 39 and name HA )) 3.28 1.58 2.92 peak 500 weight 1.00000E+00 volume 1.99328E+05 ppm1 5.023 ppm2 1.392 !1
ASSI {39} (( resid 67 and name HA )) (( resid 39 and name HB1 )) 2.872 1.172 3.542 peak 675 weight 1.00000E+00 volume 6.89990E+05 ppm1 3.840 ppm2 5.106 !3
ASSI {40} (( resid 67 and name HA )) (( resid 39 and name HB2 )) 2.796 1.096 4.297 peak 676 weight 1.00000E+00 volume 8.29678E+05 ppm1 4.319 ppm2 5.113 !3
ASSI {41} ( resid 40 and name HG2#) (( resid 64 and name HA )) 3.953 2.253 3.133 peak 881 weight 1.00000E+00 volume 1.44630E+05 ppm1 0.232 ppm2 4.014 !1
ASSI {42} (( resid 68 and name HB2 )) (( resid 40 and name HN )) 3.077 1.377 3.737 peak 1190 weight 1.00000E+00 volume 3.30388E+05 ppm1 2.131 ppm2 9.136 !2
ASSI {43} (( resid 40 and name HG12)) (( resid 80 and name HA )) 3.375 1.675 4.765 peak 2737 weight 1.00000E+00 volume 1.54368E+05 ppm1 4.989 ppm2 0.674 !2
ASSI {44} (( resid 41 and name HA )) ( resid 62 and name HD2#) 4.032 2.232 2.232 peak 179 weight 1.00000E+00 volume 1.23717E+05 ppm1 4.995 ppm2 -0.199
ASSI {45} (( resid 41 and name HG1 )) (( resid 67 and name HA )) 3.199 1.499 4.659 peak 840 weight 1.00000E+00 volume 2.53077E+05 ppm1 5.165 ppm2 0.824 !3
ASSI {46} (( resid 42 and name HN )) ( resid 63 and name HG# ) 2.809 1.109 6.269 peak 409 weight 1.00000E+00 volume 8.04976E+05 ppm1 2.000 ppm2 9.275 !3
ASSI {47} (( resid 42 and name HN )) (( resid 63 and name HD1 )) 2.919 1.219 6.329 peak 2126 weight 1.00000E+00 volume 5.79667E+05 ppm1 3.651 ppm2 9.273 !3
ASSI {48} (( resid 42 and name HN )) (( resid 63 and name HD2 )) 2.879 1.179 4.599 peak 2127 weight 1.00000E+00 volume 6.55205E+05 ppm1 4.148 ppm2 9.272 !3
ASSI {49} (( resid 43 and name HA )) (( resid 7 and name HG2 )) 3.312 1.512 1.512 peak 1385 weight 1.00000E+00 volume 1.93635E+05 ppm1 4.484 ppm2 1.241
ASSI {50} (( resid 8 and name HG11)) (( resid 43 and name HA )) 3.537 1.837 4.246 peak 1387 weight 1.00000E+00 volume 1.26880E+05 ppm1 4.493 ppm2 0.486 !1
ASSI {51} (( resid 46 and name HA )) (( resid 6 and name HA )) 3.216 1.516 3.907 peak 1208 weight 1.00000E+00 volume 2.50476E+05 ppm1 4.539 ppm2 4.795 !3
ASSI {52} (( resid 46 and name HA )) (( resid 47 and name HB2 )) 3.329 1.629 2.469 peak 2675 weight 1.00000E+00 volume 2.00008E+05 ppm1 4.859 ppm2 2.665 !1
ASSI {53} ( resid 48 and name HB# ) (( resid 47 and name HN )) 3.795 1.995 1.995 peak 2449 weight 1.00000E+00 volume 2.06993E+05 ppm1 1.116 ppm2 8.548
ASSI {54} (( resid 48 and name HA )) (( resid 86 and name HB )) 3.349 1.649 2.159 peak 1454 weight 1.00000E+00 volume 1.77306E+05 ppm1 5.180 ppm2 1.604 !1
ASSI {55} (( resid 84 and name HN )) (( resid 48 and name HA )) 3.582 1.782 1.782 peak 1455 weight 1.00000E+00 volume 9.82727E+04 ppm1 5.192 ppm2 10.083
ASSI {56} (( resid 48 and name HA )) ( resid 85 and name HB# ) 3.891 2.191 3.671 peak 1670 weight 1.00000E+00 volume 1.67446E+05 ppm1 0.146 ppm2 5.135 !1
ASSI {57} (( resid 48 and name HA )) (( resid 63 and name HD1 )) 3.284 1.584 4.064 peak 2125 weight 1.00000E+00 volume 2.16902E+05 ppm1 3.670 ppm2 5.220 !2
ASSI {58} (( resid 48 and name HA )) ( resid 8 and name HD1#) 4.071 2.27 2.27 peak 2772 weight 1.00000E+00 volume 1.13834E+05 ppm1 -0.081 ppm2 5.186
ASSI {59} (( resid 83 and name HB1 )) (( resid 49 and name HA )) 3.089 1.289 1.289 peak 973 weight 1.00000E+00 volume 3.56489E+05 ppm1 5.352 ppm2 3.649
ASSI {60} ( resid 49 and name HG1#) (( resid 50 and name HA )) 3.901 2.101 2.101 peak 1654 weight 1.00000E+00 volume 1.72430E+05 ppm1 1.069 ppm2 5.555
ASSI {61} (( resid 51 and name HG2 )) (( resid 50 and name HA )) 3.277 1.577 4.237 peak 695 weight 1.00000E+00 volume 2.10053E+05 ppm1 5.609 ppm2 1.960 !3
ASSI {62} (( resid 51 and name HA )) (( resid 80 and name HA )) 2.64 0.84 0.84 peak 1526 weight 1.00000E+00 volume 1.41603E+06 ppm1 4.736 ppm2 4.978
ASSI {63} ( resid 58 and name HB# ) (( resid 51 and name HA )) 3.462 1.762 2.642 peak 2721 weight 1.00000E+00 volume 1.15717E+05 ppm1 2.900 ppm2 4.784 !1
ASSI {64} (( resid 51 and name HG2 )) (( resid 80 and name HA )) 2.918 1.218 2.449 peak 2736 weight 1.00000E+00 volume 5.25450E+05 ppm1 4.968 ppm2 1.950 !2
ASSI {65} (( resid 52 and name HA )) (( resid 53 and name HA )) 3.331 1.531 1.531 peak 1036 weight 1.00000E+00 volume 1.72634E+05 ppm1 3.962 ppm2 4.667
ASSI {66} (( resid 52 and name HD2 )) (( resid 56 and name HN )) 3.043 1.343 4.143 peak 1802 weight 1.00000E+00 volume 4.02494E+05 ppm1 3.076 ppm2 6.407 !2
ASSI {67} (( resid 52 and name HD1 )) (( resid 56 and name HN )) 3.038 1.338 3.799 peak 1803 weight 1.00000E+00 volume 3.97716E+05 ppm1 2.998 ppm2 6.406 !2
ASSI {68} (( resid 54 and name HB2 )) (( resid 53 and name HA )) 3.35 1.65 2.35 peak 603 weight 1.00000E+00 volume 1.64388E+05 ppm1 2.723 ppm2 3.917 !1
ASSI {69} (( resid 54 and name HB1 )) (( resid 53 and name HA )) 3.24 1.54 2.581 peak 604 weight 1.00000E+00 volume 2.23336E+05 ppm1 2.653 ppm2 3.912 !1
ASSI {70} (( resid 81 and name HB1 )) (( resid 54 and name HN )) 3.858 2.158 3.348 peak 2381 weight 1.00000E+00 volume 6.15672E+04 ppm1 3.330 ppm2 9.969 !1
ASSI {71} ( resid 58 and name HB# ) (( resid 59 and name HA )) 3.714 1.914 1.914 peak 2722 weight 1.00000E+00 volume 6.82085E+04 ppm1 2.905 ppm2 5.073
ASSI {72} (( resid 67 and name HA )) (( resid 65 and name HA2 )) 3.333 1.633 4.103 peak 1612 weight 1.00000E+00 volume 1.77840E+05 ppm1 3.887 ppm2 5.196 !1
ASSI {73} (( resid 67 and name HA )) (( resid 69 and name HA )) 2.901 1.201 3.491 peak 2607 weight 1.00000E+00 volume 5.76756E+05 ppm1 5.378 ppm2 5.193 !2
ASSI {74} (( resid 67 and name HA )) (( resid 73 and name HB1 )) 3.395 1.695 3.185 peak 3089 weight 1.00000E+00 volume 1.69179E+05 ppm1 2.564 ppm2 5.106 !2
ASSI {75} (( resid 69 and name HB1 )) (( resid 78 and name HA )) 3.239 1.539 5.719 peak 1598 weight 1.00000E+00 volume 2.25663E+05 ppm1 1.794 ppm2 4.623 !3
ASSI {76} (( resid 70 and name HA )) (( resid 69 and name HG2 )) 3.234 1.534 4.464 peak 2027 weight 1.00000E+00 volume 2.42852E+05 ppm1 1.179 ppm2 1.988 !3
ASSI {77} (( resid 73 and name HA )) (( resid 70 and name HB2 )) 3.33 1.63 4.53 peak 2625 weight 1.00000E+00 volume 1.75389E+05 ppm1 5.309 ppm2 2.236 !3
ASSI {78} (( resid 72 and name HB2 )) (( resid 71 and name HN )) 3.689 1.889 1.889 peak 928 weight 1.00000E+00 volume 6.93671E+04 ppm1 2.460 ppm2 8.540
ASSI {79} (( resid 73 and name HN )) (( resid 71 and name HA )) 3.41 1.611 1.611 peak 1412 weight 1.00000E+00 volume 1.44347E+05 ppm1 3.814 ppm2 7.227
ASSI {80} (( resid 73 and name HA )) (( resid 74 and name HG1 )) 3.234 1.534 2.073 peak 2622 weight 1.00000E+00 volume 2.42780E+05 ppm1 5.314 ppm2 2.918 !1
ASSI {81} (( resid 73 and name HN )) (( resid 73 and name HB1 )) 2.876 1.076 1.076 peak 3092 weight 1.00000E+00 volume 6.71537E+05 ppm1 2.564 ppm2 7.216
ASSI {82} (( resid 75 and name HA2 )) (( resid 78 and name HA )) 3.463 1.763 3.273 peak 724 weight 1.00000E+00 volume 1.32846E+05 ppm1 3.675 ppm2 4.581 !3
ASSI {83} ( resid 79 and name HG# ) (( resid 79 and name HA )) 2.514 0.7135 0.7135 peak 1003 weight 1.00000E+00 volume 2.18139E+06 ppm1 1.614 ppm2 4.691
ASSI {84} (( resid 81 and name HB1 )) (( resid 83 and name HN )) 3.616 1.916 4.156 peak 2380 weight 1.00000E+00 volume 1.04191E+05 ppm1 3.328 ppm2 9.687 !2
ASSI {85} ( resid 84 and name HB# ) (( resid 85 and name HA )) 3.596 1.896 3.146 peak 487 weight 1.00000E+00 volume 1.00686E+05 ppm1 3.215 ppm2 1.729 !1
ASSI {86} (( resid 84 and name HA )) (( resid 84 and name HE )) 3.262 1.562 1.972 peak 870 weight 1.00000E+00 volume 2.07358E+05 ppm1 4.940 ppm2 6.588 !1
ASSI {87} (( resid 88 and name HA )) ( resid 87 and name HB# ) 3.468 1.667 1.667 peak 2506 weight 1.00000E+00 volume 1.32926E+05 ppm1 4.542 ppm2 3.032
ASSI {88} (( resid 96 and name HN )) (( resid 94 and name HB2 )) 3.309 1.609 4.369 peak 1952 weight 1.00000E+00 volume 1.86478E+05 ppm1 2.712 ppm2 9.040 !2
ASSI {89} (( resid 95 and name HA )) (( resid 95 and name HE2 )) 3.261 1.561 2.421 peak 2005 weight 1.00000E+00 volume 2.12206E+05 ppm1 5.006 ppm2 2.926 !1
ASSI {90} (( resid 95 and name HA )) (( resid 96 and name HB )) 3.502 1.702 1.702 peak 2008 weight 1.00000E+00 volume 1.28557E+05 ppm1 5.011 ppm2 0.097
ASSI {91} (( resid 100 and name HA )) (( resid 101 and name HG1 )) 3.413 1.613 1.613 peak 385 weight 1.00000E+00 volume 1.54904E+05 ppm1 1.197 ppm2 4.346
ASSI {92} (( resid 100 and name HA )) (( resid 107 and name HA )) 3.072 1.372 3.822 peak 1021 weight 1.00000E+00 volume 3.51932E+05 ppm1 3.870 ppm2 4.309 !2
ASSI {93} (( resid 100 and name HA )) (( resid 124 and name HG2 )) 3.123 1.423 1.973 peak 2589 weight 1.00000E+00 volume 3.17392E+05 ppm1 2.561 ppm2 4.312 !1
ASSI {94} (( resid 101 and name HG1 )) (( resid 101 and name HA )) 2.91 1.21 1.8 peak 1376 weight 1.00000E+00 volume 5.73588E+05 ppm1 4.504 ppm2 1.136 !1
ASSI {95} ( resid 127 and name HG2#) (( resid 101 and name HA )) 3.56 1.86 2.92 peak 1377 weight 1.00000E+00 volume 3.30150E+05 ppm1 4.499 ppm2 0.962 !1
ASSI {96} (( resid 101 and name HG1 )) (( resid 104 and name HA )) 3.697 1.997 3.927 peak 2797 weight 1.00000E+00 volume 7.99484E+04 ppm1 2.560 ppm2 1.174 !3
ASSI {97} (( resid 101 and name HA )) (( resid 128 and name HE1 )) 2.926 1.226 1.816 peak 3404 weight 1.00000E+00 volume 5.64866E+05 ppm1 4.502 ppm2 8.522 !1
ASSI {98} (( resid 102 and name HA1 )) (( resid 105 and name HA )) 2.985 1.285 5.775 peak 1104 weight 1.00000E+00 volume 4.41707E+05 ppm1 3.850 ppm2 4.844 !3
ASSI {99} (( resid 102 and name HA2 )) (( resid 105 and name HA )) 3.171 1.471 4.741 peak 1105 weight 1.00000E+00 volume 2.75387E+05 ppm1 3.786 ppm2 4.845 !3
ASSI {100} (( resid 159 and name HG1 )) (( resid 103 and name HA )) 3.248 1.548 4.628 peak 2088 weight 1.00000E+00 volume 2.33652E+05 ppm1 3.083 ppm2 1.147 !4
ASSI {101} (( resid 103 and name HA )) (( resid 104 and name HZ )) 3.148 1.448 4.228 peak 2092 weight 1.00000E+00 volume 2.96365E+05 ppm1 3.076 ppm2 6.840 !2
ASSI {102} (( resid 104 and name HA )) (( resid 129 and name HB2 )) 3.417 1.616 1.616 peak 2784 weight 1.00000E+00 volume 1.57343E+05 ppm1 2.561 ppm2 4.263
ASSI {103} (( resid 104 and name HA )) (( resid 131 and name HA )) 3.175 1.475 4.435 peak 2786 weight 1.00000E+00 volume 2.72074E+05 ppm1 2.577 ppm2 5.189 !2
ASSI {104} (( resid 99 and name HA )) (( resid 104 and name HA )) 3.721 1.921 1.921 peak 2787 weight 1.00000E+00 volume 6.61991E+04 ppm1 2.579 ppm2 5.446
ASSI {105} (( resid 118 and name HA )) (( resid 109 and name HB1 )) 3.543 1.843 4.353 peak 2571 weight 1.00000E+00 volume 1.14745E+05 ppm1 2.608 ppm2 3.932 !3
ASSI {106} (( resid 112 and name HA )) (( resid 93 and name HB2 )) 3.561 1.861 3.38 peak 354 weight 1.00000E+00 volume 1.02704E+05 ppm1 5.189 ppm2 1.821 !2
ASSI {107} (( resid 94 and name HB2 )) (( resid 112 and name HA )) 3.467 1.767 2.167 peak 1945 weight 1.00000E+00 volume 1.29841E+05 ppm1 2.708 ppm2 5.204 !1
ASSI {108} (( resid 95 and name HE2 )) (( resid 112 and name HA )) 3.602 1.902 3.302 peak 3067 weight 1.00000E+00 volume 9.89597E+04 ppm1 5.186 ppm2 2.941 !2
ASSI {109} (( resid 94 and name HB2 )) (( resid 113 and name HA )) 3.139 1.439 3.459 peak 1729 weight 1.00000E+00 volume 3.22930E+05 ppm1 4.734 ppm2 2.700 !1
ASSI {110} (( resid 113 and name HB1 )) (( resid 115 and name HA )) 3.266 1.566 4.246 peak 1863 weight 1.00000E+00 volume 1.91897E+05 ppm1 2.365 ppm2 4.898 !2
ASSI {111} (( resid 174 and name HG2 )) (( resid 114 and name HA )) 3.224 1.524 2.904 peak 387 weight 1.00000E+00 volume 2.47318E+05 ppm1 1.288 ppm2 4.823 !2
ASSI {112} ( resid 96 and name HG2#) (( resid 114 and name HA )) 3.152 1.452 3.022 peak 3610 weight 1.00000E+00 volume 9.22407E+05 ppm1 -0.443 ppm2 4.831 !2
ASSI {113} (( resid 115 and name HA )) ( resid 122 and name HE# ) 3.508 1.808 2.228 peak 1230 weight 1.00000E+00 volume 2.24044E+05 ppm1 4.927 ppm2 7.381 !1
ASSI {114} (( resid 117 and name HA )) (( resid 115 and name HN )) 3.207 1.507 4.537 peak 1692 weight 1.00000E+00 volume 2.30052E+05 ppm1 4.903 ppm2 9.011 !3
ASSI {115} ( resid 175 and name HD# ) (( resid 115 and name HN )) 3.478 1.778 3.488 peak 3053 weight 1.00000E+00 volume 1.24008E+05 ppm1 2.804 ppm2 8.918 !2
ASSI {116} (( resid 116 and name HA )) (( resid 174 and name HA )) 3.287 1.587 3.757 peak 2212 weight 1.00000E+00 volume 2.24970E+05 ppm1 3.930 ppm2 5.219 !2
ASSI {117} ( resid 122 and name HD# ) (( resid 117 and name HA )) 3.232 1.532 4.152 peak 1690 weight 1.00000E+00 volume 4.62187E+05 ppm1 4.894 ppm2 6.536 !2
ASSI {118} (( resid 144 and name HB2 )) (( resid 117 and name HA )) 3.123 1.423 5.173 peak 2403 weight 1.00000E+00 volume 2.96500E+05 ppm1 2.537 ppm2 4.929 !3
ASSI {119} (( resid 118 and name HA )) (( resid 117 and name HA )) 3.142 1.442 2.062 peak 2919 weight 1.00000E+00 volume 2.90436E+05 ppm1 3.968 ppm2 4.881 !1
ASSI {120} (( resid 117 and name HA )) (( resid 146 and name HN )) 3.373 1.673 4.213 peak 3499 weight 1.00000E+00 volume 1.67877E+05 ppm1 4.923 ppm2 6.198 !3
ASSI {121} ( resid 118 and name HG2#) (( resid 118 and name HN )) 3.386 1.586 1.586 peak 79 weight 1.00000E+00 volume 4.83861E+05 ppm1 1.009 ppm2 8.673
ASSI {122} (( resid 172 and name HA )) (( resid 118 and name HA )) 2.642 0.942 1.892 peak 2916 weight 1.00000E+00 volume 1.15110E+06 ppm1 3.961 ppm2 4.520 !1
ASSI {123} (( resid 119 and name HN )) (( resid 122 and name HA )) 3.022 1.322 4.302 peak 67 weight 1.00000E+00 volume 4.12154E+05 ppm1 4.391 ppm2 8.915 !2
ASSI {124} (( resid 124 and name HN )) (( resid 119 and name HB1 )) 2.91 1.21 3.23 peak 1215 weight 1.00000E+00 volume 5.38456E+05 ppm1 2.125 ppm2 6.903 !2
ASSI {125} ( resid 123 and name HB# ) (( resid 119 and name HA )) 3.087 1.387 2.827 peak 1604 weight 1.00000E+00 volume 3.50798E+05 ppm1 4.259 ppm2 3.420 !2
ASSI {126} (( resid 121 and name HB1 )) (( resid 122 and name HA )) 3.427 1.727 3.247 peak 2854 weight 1.00000E+00 volume 1.44638E+05 ppm1 1.523 ppm2 4.334 !2
ASSI {127} (( resid 122 and name HB1 )) (( resid 122 and name HA )) 2.639 0.8395 0.8395 peak 61 weight 1.00000E+00 volume 1.42888E+06 ppm1 4.368 ppm2 2.749
ASSI {128} ( resid 127 and name HD1#) (( resid 125 and name HA )) 3.99 2.19 2.19 peak 2413 weight 1.00000E+00 volume 1.25848E+05 ppm1 4.391 ppm2 0.304
ASSI {129} (( resid 128 and name HA )) (( resid 168 and name HB2 )) 2.965 1.165 1.165 peak 2159 weight 1.00000E+00 volume 4.59586E+05 ppm1 1.671 ppm2 4.775
ASSI {130} (( resid 129 and name HB2 )) (( resid 158 and name HA )) 3.071 1.271 1.271 peak 2488 weight 1.00000E+00 volume 3.80264E+05 ppm1 3.375 ppm2 4.253
ASSI {131} (( resid 129 and name HB1 )) (( resid 158 and name HA )) 3.46 1.659 1.659 peak 2489 weight 1.00000E+00 volume 1.46695E+05 ppm1 3.382 ppm2 4.455
ASSI {132} (( resid 130 and name HA )) ( resid 99 and name HB# ) 3.553 1.753 1.753 peak 144 weight 1.00000E+00 volume 1.06889E+05 ppm1 3.398 ppm2 5.832
ASSI {133} (( resid 132 and name HA )) ( resid 131 and name HE# ) 3.389 1.689 3.399 peak 1159 weight 1.00000E+00 volume 1.67680E+05 ppm1 3.049 ppm2 4.134 !1
ASSI {134} (( resid 132 and name HA )) (( resid 96 and name HG12)) 3.155 1.455 5.286 peak 1542 weight 1.00000E+00 volume 2.97756E+05 ppm1 4.182 ppm2 0.893 !2
ASSI {135} (( resid 133 and name HA )) (( resid 137 and name HB1 )) 3.408 1.708 3.688 peak 392 weight 1.00000E+00 volume 1.51105E+05 ppm1 4.176 ppm2 3.017 !2
ASSI {136} ( resid 94 and name HE# ) (( resid 134 and name HA )) 3.395 1.695 4.025 peak 403 weight 1.00000E+00 volume 2.81837E+05 ppm1 4.640 ppm2 6.879 !1
ASSI {137} (( resid 134 and name HA )) (( resid 90 and name HA )) 3.084 1.384 5.134 peak 1930 weight 1.00000E+00 volume 3.48535E+05 ppm1 4.606 ppm2 4.330 !2
ASSI {138} (( resid 134 and name HB2 )) (( resid 136 and name HA )) 3.211 1.511 3.851 peak 3126 weight 1.00000E+00 volume 2.37403E+05 ppm1 1.597 ppm2 4.837 !3
ASSI {139} (( resid 175 and name HA )) (( resid 137 and name HA )) 2.851 1.151 2.031 peak 2855 weight 1.00000E+00 volume 7.26688E+05 ppm1 5.340 ppm2 3.565 !2
ASSI {140} ( resid 138 and name HG2#) (( resid 137 and name HA )) 3.856 2.056 2.056 peak 2858 weight 1.00000E+00 volume 1.71891E+05 ppm1 5.344 ppm2 0.315
ASSI {141} (( resid 140 and name HA )) (( resid 139 and name HA )) 3.095 1.295 1.295 peak 2171 weight 1.00000E+00 volume 3.42740E+05 ppm1 5.750 ppm2 5.433
ASSI {142} (( resid 139 and name HB2 )) (( resid 151 and name HA )) 3.535 1.835 2.865 peak 2832 weight 1.00000E+00 volume 1.08170E+05 ppm1 4.581 ppm2 2.934 !2
ASSI {143} (( resid 141 and name HB1 )) (( resid 140 and name HA )) 3.29 1.49 1.49 peak 454 weight 1.00000E+00 volume 2.10544E+05 ppm1 2.517 ppm2 5.757
ASSI {144} (( resid 171 and name HG1 )) (( resid 141 and name HN )) 3.346 1.646 4.486 peak 452 weight 1.00000E+00 volume 1.80776E+05 ppm1 2.532 ppm2 9.242 !2
ASSI {145} (( resid 171 and name HG1 )) (( resid 142 and name HA )) 2.952 1.252 1.682 peak 446 weight 1.00000E+00 volume 5.10075E+05 ppm1 2.537 ppm2 4.967 !1
ASSI {146} (( resid 142 and name HA )) (( resid 142 and name HG )) 2.873 1.074 1.074 peak 2142 weight 1.00000E+00 volume 6.28220E+05 ppm1 1.569 ppm2 4.973
ASSI {147} (( resid 147 and name HA1 )) (( resid 142 and name HA )) 3.228 1.428 1.428 peak 2727 weight 1.00000E+00 volume 2.36912E+05 ppm1 4.981 ppm2 3.837
ASSI {148} ( resid 143 and name HG# ) (( resid 145 and name HA )) 3.391 1.691 4.201 peak 213 weight 1.00000E+00 volume 1.62296E+05 ppm1 2.043 ppm2 2.769 !2
ASSI {149} (( resid 143 and name HD2 )) (( resid 171 and name HA )) 3.018 1.318 4.107 peak 1583 weight 1.00000E+00 volume 4.33458E+05 ppm1 3.611 ppm2 4.718 !3
ASSI {150} (( resid 144 and name HB2 )) (( resid 143 and name HA )) 3.303 1.603 2.182 peak 2399 weight 1.00000E+00 volume 1.92003E+05 ppm1 2.538 ppm2 4.150 !1
ASSI {151} (( resid 146 and name HB1 )) (( resid 144 and name HA )) 3.106 1.406 2.696 peak 1432 weight 1.00000E+00 volume 3.15476E+05 ppm1 3.167 ppm2 1.607 !1
OR {151} ( resid 146 and name HG# ) (( resid 144 and name HA ))
ASSI {152} (( resid 144 and name HA )) (( resid 146 and name HN )) 3.444 1.744 2.284 peak 1702 weight 1.00000E+00 volume 1.31838E+05 ppm1 3.154 ppm2 6.194 !1
ASSI {153} (( resid 146 and name HD1 )) (( resid 146 and name HN )) 3.353 1.653 2.073 peak 310 weight 1.00000E+00 volume 1.75255E+05 ppm1 3.214 ppm2 6.145 !1
ASSI {154} (( resid 146 and name HD1 )) (( resid 147 and name HN )) 3.271 1.571 2.721 peak 311 weight 1.00000E+00 volume 1.95869E+05 ppm1 3.215 ppm2 8.367 !1
ASSI {155} (( resid 74 and name HG1 )) (( resid 146 and name HA )) 3.354 1.554 1.554 peak 1119 weight 1.00000E+00 volume 1.65575E+05 ppm1 2.875 ppm2 4.827
ASSI {156} ( resid 146 and name HG# ) (( resid 146 and name HA )) 2.524 0.724 0.724 peak 1266 weight 1.00000E+00 volume 2.12535E+06 ppm1 1.613 ppm2 4.908
ASSI {157} ( resid 146 and name HG# ) (( resid 147 and name HN )) 2.969 1.169 1.169 peak 1269 weight 1.00000E+00 volume 4.84548E+05 ppm1 1.614 ppm2 8.358
ASSI {158} (( resid 155 and name HA )) (( resid 154 and name HN )) 3.423 1.723 3.213 peak 2699 weight 1.00000E+00 volume 1.50808E+05 ppm1 4.281 ppm2 8.245 !2
ASSI {159} (( resid 160 and name HB1 )) (( resid 160 and name HB2 )) 2.448 0.648 0.648 peak 533 weight 1.00000E+00 volume 2.84640E+06 ppm1 1.508 ppm2 1.057
OR {159} (( resid 160 and name HA )) (( resid 160 and name HB1 ))
ASSI {160} (( resid 161 and name HA )) (( resid 162 and name HA )) 2.955 1.255 2.105 peak 1088 weight 1.00000E+00 volume 4.92265E+05 ppm1 4.589 ppm2 4.229 !1
ASSI {161} (( resid 161 and name HA )) (( resid 163 and name HD1 )) 3.559 1.759 1.759 peak 2100 weight 1.00000E+00 volume 1.08613E+05 ppm1 4.193 ppm2 6.236
ASSI {162} (( resid 161 and name HG12)) (( resid 162 and name HN )) 3.594 1.794 1.794 peak 2386 weight 1.00000E+00 volume 1.01173E+05 ppm1 1.328 ppm2 8.181
ASSI {163} (( resid 162 and name HA )) (( resid 163 and name HN )) 3.09 1.29 1.29 peak 1098 weight 1.00000E+00 volume 3.36910E+05 ppm1 4.593 ppm2 7.636
ASSI {164} (( resid 164 and name HA1 )) (( resid 162 and name HA )) 2.944 1.244 3.784 peak 1164 weight 1.00000E+00 volume 5.05479E+05 ppm1 4.594 ppm2 3.778 !2
ASSI {165} (( resid 162 and name HA )) (( resid 163 and name HD1 )) 3.516 1.816 3.476 peak 1177 weight 1.00000E+00 volume 1.18908E+05 ppm1 4.586 ppm2 6.213 !2
ASSI {166} (( resid 162 and name HA )) (( resid 164 and name HN )) 3.115 1.315 1.315 peak 1178 weight 1.00000E+00 volume 3.18563E+05 ppm1 4.588 ppm2 7.796
ASSI {167} (( resid 162 and name HN )) (( resid 162 and name HA )) 2.738 0.938 0.938 peak 1180 weight 1.00000E+00 volume 9.82151E+05 ppm1 4.597 ppm2 8.146
ASSI {168} (( resid 168 and name HA )) (( resid 163 and name HE1 )) 3.47 1.67 1.67 peak 1417 weight 1.00000E+00 volume 1.34070E+05 ppm1 4.600 ppm2 9.727
ASSI {169} (( resid 165 and name HA )) ( resid 166 and name HB# ) 2.932 1.132 1.132 peak 303 weight 1.00000E+00 volume 1.64816E+06 ppm1 1.426 ppm2 4.493
ASSI {170} (( resid 167 and name HA )) ( resid 166 and name HB# ) 3.603 1.802 1.802 peak 304 weight 1.00000E+00 volume 2.96461E+05 ppm1 1.426 ppm2 4.902
ASSI {171} (( resid 166 and name HA )) (( resid 168 and name HD1 )) 3.162 1.462 3.312 peak 2878 weight 1.00000E+00 volume 2.69631E+05 ppm1 4.201 ppm2 3.609 !2
ASSI {172} (( resid 168 and name HG2 )) (( resid 169 and name HN )) 3.425 1.625 1.625 peak 948 weight 1.00000E+00 volume 1.34361E+05 ppm1 1.698 ppm2 7.429
ASSI {173} (( resid 168 and name HD2 )) (( resid 168 and name HA )) 2.937 1.137 1.137 peak 2912 weight 1.00000E+00 volume 5.02406E+05 ppm1 3.720 ppm2 4.554
ASSI {174} (( resid 168 and name HD1 )) (( resid 168 and name HA )) 2.703 0.9025 0.9025 peak 2913 weight 1.00000E+00 volume 9.54660E+05 ppm1 3.657 ppm2 4.553
ASSI {175} (( resid 171 and name HG1 )) (( resid 171 and name HA )) 2.805 1.005 1.005 peak 445 weight 1.00000E+00 volume 8.22760E+05 ppm1 2.532 ppm2 4.751
ASSI {176} (( resid 171 and name HG1 )) (( resid 171 and name HN )) 3.264 1.564 2.095 peak 449 weight 1.00000E+00 volume 2.15698E+05 ppm1 2.535 ppm2 8.513 !1
ASSI {177} (( resid 171 and name HG1 )) (( resid 172 and name HN )) 3.713 1.913 1.913 peak 451 weight 1.00000E+00 volume 7.01107E+04 ppm1 2.541 ppm2 8.366
ASSI {178} (( resid 171 and name HB2 )) (( resid 171 and name HA )) 2.857 1.057 1.057 peak 775 weight 1.00000E+00 volume 6.75792E+05 ppm1 2.424 ppm2 4.748
ASSI {179} (( resid 172 and name HA )) (( resid 174 and name HA )) 3.107 1.407 4.287 peak 47 weight 1.00000E+00 volume 3.29879E+05 ppm1 4.560 ppm2 5.220 !2
ASSI {180} ( resid 96 and name HD1#) (( resid 174 and name HA )) 4.051 2.351 2.901 peak 2069 weight 1.00000E+00 volume 1.21042E+05 ppm1 5.253 ppm2 -0.598 !1
ASSI {181} ( resid 88 and name HD2#) (( resid 178 and name HN )) 4.074 2.374 3.114 peak 1155 weight 1.00000E+00 volume 1.14550E+05 ppm1 0.777 ppm2 7.952 !1
!ASSI {182} ( resid 131 and name HE# ) (( resid 98 and name HA )) 2.791 1.091 5.401 peak 1160 weight 1.00000E+00 volume 8.52368E+05 ppm1 3.045 ppm2 4.799 !4
!ASSI {183} (( resid 124 and name HB1 )) (( resid 101 and name HA )) 2.833 1.133 6.353 peak 1374 weight 1.00000E+00 volume 6.47392E+05 ppm1 4.495 ppm2 2.249 !4
!ASSI {184} (( resid 177 and name HA )) (( resid 89 and name HA )) 3.0 1.3 6.43 peak 2639 weight 1.00000E+00 volume 4.49700E+05 ppm1 4.514 ppm2 4.236 !5
!ASSI {185} (( resid 103 and name HB1 )) (( resid 158 and name HN )) 3.442 1.742 5.892 peak 2471 weight 1.00000E+00 volume 1.34880E+05 ppm1 2.602 ppm2 8.938 !3
!ASSI {186} (( resid 160 and name HD2 )) (( resid 166 and name HA )) 2.694 0.994 5.784 peak 2876 weight 1.00000E+00 volume 1.11348E+06 ppm1 4.200 ppm2 4.056 !3
!ASSI {187} ( resid 49 and name HG2#) (( resid 74 and name HA )) 3.462 1.762 6.112 peak 2566 weight 1.00000E+00 volume 3.81696E+05 ppm1 0.824 ppm2 3.984 !4
!ASSI {188} ( resid 61 and name HG2#) (( resid 152 and name HN )) 3.684 1.984 4.834 peak 1469 weight 1.00000E+00 volume 2.53857E+05 ppm1 0.669 ppm2 9.365 !3
!ASSI {189} ( resid 170 and name HG1#) (( resid 117 and name HA )) 3.72 2.02 5.429 peak 1697 weight 1.00000E+00 volume 2.13733E+05 ppm1 4.895 ppm2 0.488 !4
!ASSI {190} (( resid 156 and name HG1 )) (( resid 96 and name HA )) 3.155 1.455 5.615 peak 756 weight 1.00000E+00 volume 2.71043E+05 ppm1 4.494 ppm2 2.395 !3
!ASSI {191} (( resid 20 and name HG2 )) (( resid 12 and name HA )) 3.358 1.658 5.318 peak 1043 weight 1.00000E+00 volume 1.70456E+05 ppm1 4.690 ppm2 1.065 !3
!ASSI {192} (( resid 151 and name HB2 )) (( resid 86 and name HA )) 3.501 1.801 5.111 peak 2451 weight 1.00000E+00 volume 1.13172E+05 ppm1 3.690 ppm2 1.886 !3
!ASSI {193} (( resid 129 and name HA )) (( resid 103 and name HB2 )) 3.495 1.795 5.236 peak 2464 weight 1.00000E+00 volume 1.35918E+05 ppm1 2.364 ppm2 4.622 !3
!ASSI {194} (( resid 115 and name HB1 )) (( resid 121 and name HA )) 3.157 1.457 5.767 peak 2614 weight 1.00000E+00 volume 2.52573E+05 ppm1 3.862 ppm2 2.317 !3
!ASSI {195} (( resid 151 and name HB1 )) (( resid 139 and name HA )) 3.526 1.826 6.576 peak 2297 weight 1.00000E+00 volume 1.19301E+05 ppm1 5.485 ppm2 1.133 !3
!ASSI {196} (( resid 41 and name HA )) (( resid 11 and name HB2 )) 3.191 1.491 5.161 peak 1955 weight 1.00000E+00 volume 2.61082E+05 ppm1 5.012 ppm2 3.405 !3
!ASSI {197} (( resid 73 and name HA )) (( resid 71 and name HG1 )) 2.578 0.878 6.287 peak 2624 weight 1.00000E+00 volume 1.63228E+06 ppm1 5.320 ppm2 2.493 !3
!ASSI {198} (( resid 102 and name HA1 )) (( resid 168 and name HA )) 3.075 1.375 5.165 peak 1414 weight 1.00000E+00 volume 3.39786E+05 ppm1 4.600 ppm2 3.896 !3
!ASSI {199} (( resid 109 and name HB1 )) (( resid 130 and name HA )) 3.548 1.848 5.348 peak 768 weight 1.00000E+00 volume 1.06066E+05 ppm1 5.817 ppm2 2.646 !3
!ASSI {200} (( resid 168 and name HB2 )) (( resid 163 and name HN )) 3.104 1.404 6.494 peak 2164 weight 1.00000E+00 volume 3.16592E+05 ppm1 1.665 ppm2 7.550 !3
!ASSI {201} (( resid 104 and name HB2 )) (( resid 108 and name HA )) 2.926 1.226 6.336 peak 643 weight 1.00000E+00 volume 5.46855E+05 ppm1 2.076 ppm2 4.989 !3
!ASSI {202} (( resid 54 and name HA )) (( resid 83 and name HN )) 3.087 1.387 6.917 peak 312 weight 1.00000E+00 volume 3.59218E+05 ppm1 3.227 ppm2 9.670 !4
!ASSI {203} (( resid 75 and name HA1 )) (( resid 39 and name HA )) 3.478 1.778 6.558 peak 496 weight 1.00000E+00 volume 1.23618E+05 ppm1 5.023 ppm2 2.910 !3
ASSI {0} (( resid 2 and name HB2 )) (( resid 3 and name HB2 )) 3.395 1.695 2.175 peak 1593 weight 1.00000E+00 volume 1.34759E+05 ppm1 1.801 ppm2 3.824 !1
ASSI {1} ( resid 3 and name HG# ) ( resid 3 and name HE# ) 2.34 0.5395 0.5395 peak 170 weight 1.00000E+00 volume 4.46870E+06 ppm1 2.982 ppm2 1.481
ASSI {2} (( resid 3 and name HB2 )) (( resid 4 and name HB )) 3.241 1.541 3.771 peak 1596 weight 1.00000E+00 volume 2.26829E+05 ppm1 1.800 ppm2 4.241 !2
ASSI {3} (( resid 3 and name HB1 )) (( resid 4 and name HB )) 3.314 1.614 4.474 peak 1597 weight 1.00000E+00 volume 1.76085E+05 ppm1 1.908 ppm2 4.252 !4
ASSI {4} ( resid 6 and name HG2#) (( resid 4 and name HB )) 3.26 1.56 4.06 peak 903 weight 1.00000E+00 volume 7.11478E+05 ppm1 4.296 ppm2 1.031 !4
ASSI {5} ( resid 6 and name HG2#) (( resid 7 and name HB1 )) 3.009 1.309 3.169 peak 2407 weight 1.00000E+00 volume 1.25253E+06 ppm1 1.621 ppm2 0.952 !2
ASSI {6} ( resid 6 and name HG2#) (( resid 6 and name HB )) 2.674 0.874 0.874 peak 2924 weight 1.00000E+00 volume 3.89109E+06 ppm1 4.079 ppm2 0.989
ASSI {7} ( resid 85 and name HB# ) (( resid 6 and name HB )) 3.532 1.732 1.732 peak 2925 weight 1.00000E+00 volume 3.44748E+05 ppm1 4.082 ppm2 0.147
ASSI {8} (( resid 8 and name HG11)) (( resid 83 and name HB2 )) 3.354 1.654 3.194 peak 84 weight 1.00000E+00 volume 1.70631E+05 ppm1 3.709 ppm2 0.559 !1
ASSI {9} (( resid 83 and name HB1 )) ( resid 8 and name HG2#) 3.806 2.006 2.006 peak 1924 weight 1.00000E+00 volume 1.96601E+05 ppm1 -0.561 ppm2 3.574
ASSI {10} (( resid 8 and name HB )) ( resid 8 and name HD1#) 2.943 1.143 1.143 peak 2750 weight 1.00000E+00 volume 1.68664E+06 ppm1 -0.086 ppm2 -0.369
ASSI {11} (( resid 8 and name HG12)) ( resid 8 and name HD1#) 2.926 1.126 1.126 peak 2753 weight 1.00000E+00 volume 1.75559E+06 ppm1 -0.084 ppm2 -0.786
ASSI {12} (( resid 83 and name HB2 )) ( resid 8 and name HD1#) 3.835 2.034 2.034 peak 2768 weight 1.00000E+00 volume 1.83611E+05 ppm1 -0.087 ppm2 3.714
ASSI {13} (( resid 18 and name HA2 )) (( resid 11 and name HB1 )) 3.038 1.338 3.838 peak 2191 weight 1.00000E+00 volume 3.92781E+05 ppm1 3.214 ppm2 4.454 !3
ASSI {14} (( resid 18 and name HA2 )) (( resid 11 and name HB2 )) 3.42 1.72 5.139 peak 2192 weight 1.00000E+00 volume 1.53437E+05 ppm1 3.426 ppm2 4.462 !3
ASSI {15} (( resid 41 and name HG2 )) (( resid 16 and name HB1 )) 3.1 1.3 1.3 peak 253 weight 1.00000E+00 volume 3.33180E+05 ppm1 2.955 ppm2 1.271
ASSI {16} ( resid 16 and name HE# ) ( resid 66 and name HB# ) 3.206 1.406 1.406 peak 658 weight 1.00000E+00 volume 4.98863E+05 ppm1 1.977 ppm2 7.272
ASSI {17} (( resid 41 and name HD1 )) (( resid 16 and name HB1 )) 3.367 1.567 1.567 peak 743 weight 1.00000E+00 volume 1.66662E+05 ppm1 1.359 ppm2 2.934
ASSI {18} (( resid 18 and name HA1 )) (( resid 19 and name HB2 )) 3.229 1.529 2.599 peak 477 weight 1.00000E+00 volume 2.34819E+05 ppm1 1.757 ppm2 3.830 !1
ASSI {19} ( resid 19 and name HD# ) (( resid 20 and name HG1 )) 3.224 1.524 3.504 peak 172 weight 1.00000E+00 volume 2.33959E+05 ppm1 3.349 ppm2 1.422 !2
ASSI {20} (( resid 20 and name HG1 )) (( resid 33 and name HB1 )) 3.451 1.751 4.591 peak 1620 weight 1.00000E+00 volume 1.44935E+05 ppm1 3.111 ppm2 1.423 !2
ASSI {21} (( resid 20 and name HD1 )) ( resid 30 and name HD# ) 2.839 1.139 6.529 peak 2059 weight 1.00000E+00 volume 1.45950E+06 ppm1 2.992 ppm2 6.892 !2
ASSI {22} (( resid 21 and name HB1 )) (( resid 21 and name HB2 )) 2.79 0.9905 0.9905 peak 564 weight 1.00000E+00 volume 8.02242E+05 ppm1 2.794 ppm2 2.353
ASSI {23} (( resid 21 and name HB1 )) (( resid 23 and name HB1 )) 2.934 1.234 4.785 peak 699 weight 1.00000E+00 volume 5.90839E+05 ppm1 2.453 ppm2 2.834 !3
ASSI {24} (( resid 23 and name HB1 )) ( resid 27 and name HB# ) 3.182 1.482 2.512 peak 707 weight 1.00000E+00 volume 2.60232E+05 ppm1 2.450 ppm2 3.397 !2
ASSI {25} (( resid 34 and name HB1 )) (( resid 30 and name HB1 )) 3.359 1.659 3.509 peak 1334 weight 1.00000E+00 volume 1.57266E+05 ppm1 2.709 ppm2 1.915 !2
ASSI {26} (( resid 53 and name HB1 )) (( resid 30 and name HB2 )) 3.257 1.557 5.087 peak 2226 weight 1.00000E+00 volume 2.11953E+05 ppm1 1.599 ppm2 2.864 !2
ASSI {27} (( resid 40 and name HB )) (( resid 72 and name HB2 )) 3.543 1.843 3.534 peak 994 weight 1.00000E+00 volume 1.09891E+05 ppm1 1.187 ppm2 2.402 !2
ASSI {28} ( resid 62 and name HD2#) (( resid 40 and name HG12)) 4.04 2.34 3.37 peak 2610 weight 1.00000E+00 volume 1.28087E+05 ppm1 0.693 ppm2 -0.235 !1
ASSI {29} (( resid 73 and name HH2 )) ( resid 40 and name HD1#) 3.241 1.541 2.421 peak 2874 weight 1.00000E+00 volume 7.19093E+05 ppm1 -0.590 ppm2 6.703 !1
OR {29} (( resid 73 and name HZ3 )) ( resid 40 and name HD1#)
ASSI {30} (( resid 41 and name HE2 )) (( resid 7 and name HE1 )) 3.052 1.352 6.472 peak 983 weight 1.00000E+00 volume 3.95000E+05 ppm1 1.689 ppm2 2.777 !2
ASSI {31} (( resid 41 and name HB1 )) ( resid 7 and name HE# ) 3.186 1.486 5.366 peak 1783 weight 1.00000E+00 volume 2.59665E+05 ppm1 1.757 ppm2 2.708 !3
ASSI {32} (( resid 41 and name HD1 )) (( resid 7 and name HE2 )) 3.595 1.895 3.245 peak 3709 weight 1.00000E+00 volume 9.30788E+04 ppm1 1.360 ppm2 2.666 !1
ASSI {33} (( resid 8 and name HG11)) ( resid 42 and name HG2#) 3.399 1.599 1.599 peak 217 weight 1.00000E+00 volume 4.79887E+05 ppm1 1.085 ppm2 0.487
ASSI {34} (( resid 47 and name HB1 )) ( resid 42 and name HG2#) 3.879 2.079 2.079 peak 224 weight 1.00000E+00 volume 1.64937E+05 ppm1 1.080 ppm2 2.882
ASSI {35} (( resid 47 and name HB1 )) ( resid 42 and name HG1#) 3.372 1.672 2.672 peak 225 weight 1.00000E+00 volume 5.14525E+05 ppm1 0.702 ppm2 2.879 !1
ASSI {36} (( resid 63 and name HD2 )) ( resid 42 and name HG1#) 2.905 1.205 3.985 peak 231 weight 1.00000E+00 volume 1.81929E+06 ppm1 0.703 ppm2 4.182 !3
ASSI {37} ( resid 8 and name HD1#) ( resid 42 and name HG1#) 3.108 1.308 1.308 peak 242 weight 1.00000E+00 volume 3.10939E+06 ppm1 0.708 ppm2 -0.055
ASSI {38} ( resid 62 and name HD2#) ( resid 42 and name HG1#) 3.226 1.526 2.596 peak 243 weight 1.00000E+00 volume 2.28779E+06 ppm1 0.708 ppm2 -0.242 !1
ASSI {39} (( resid 8 and name HG12)) ( resid 42 and name HG1#) 3.009 1.309 3.009 peak 245 weight 1.00000E+00 volume 1.35612E+06 ppm1 0.707 ppm2 -0.764 !2
ASSI {40} (( resid 8 and name HB )) ( resid 42 and name HG1#) 2.982 1.182 1.182 peak 2541 weight 1.00000E+00 volume 1.45915E+06 ppm1 0.703 ppm2 -0.421
ASSI {41} (( resid 43 and name HG1 )) ( resid 8 and name HG2#) 3.85 2.15 5.54 peak 1923 weight 1.00000E+00 volume 1.75449E+05 ppm1 -0.556 ppm2 2.121 !3
ASSI {42} (( resid 43 and name HB2 )) ( resid 8 and name HD1#) 3.775 2.075 4.245 peak 2762 weight 1.00000E+00 volume 2.27793E+05 ppm1 -0.083 ppm2 1.928 !2
ASSI {43} ( resid 8 and name HG2#) (( resid 45 and name HA1 )) 3.823 2.123 6.043 peak 1925 weight 1.00000E+00 volume 1.78839E+05 ppm1 -0.552 ppm2 3.894 !4
ASSI {44} (( resid 63 and name HB1 )) (( resid 47 and name HD1 )) 2.862 1.162 5.842 peak 2253 weight 1.00000E+00 volume 6.51876E+05 ppm1 2.447 ppm2 6.963 !3
ASSI {45} ( resid 8 and name HD1#) (( resid 47 and name HE3 )) 3.67 1.97 2.499 peak 2775 weight 1.00000E+00 volume 2.67052E+05 ppm1 -0.086 ppm2 7.171 !1
ASSI {46} (( resid 47 and name HD1 )) (( resid 6 and name HB )) 2.82 1.12 1.67 peak 2929 weight 1.00000E+00 volume 8.00430E+05 ppm1 4.080 ppm2 6.949 !1
OR {46} (( resid 47 and name HZ2 )) (( resid 6 and name HB ))
ASSI {47} (( resid 6 and name HB )) (( resid 47 and name HE1 )) 3.429 1.629 1.629 peak 2933 weight 1.00000E+00 volume 1.46878E+05 ppm1 4.081 ppm2 9.454
ASSI {48} ( resid 49 and name HG1#) ( resid 85 and name HB# ) 3.802 2.102 3.262 peak 1646 weight 1.00000E+00 volume 6.14300E+05 ppm1 1.072 ppm2 0.101 !1
ASSI {49} (( resid 8 and name HB )) ( resid 49 and name HG1#) 3.471 1.671 1.671 peak 1648 weight 1.00000E+00 volume 3.96471E+05 ppm1 1.077 ppm2 -0.412
ASSI {50} (( resid 8 and name HB )) ( resid 49 and name HG2#) 3.884 2.184 2.894 peak 1649 weight 1.00000E+00 volume 1.65313E+05 ppm1 0.842 ppm2 -0.411 !1
ASSI {51} ( resid 49 and name HG2#) ( resid 85 and name HB# ) 4.184 2.484 4.464 peak 3488 weight 1.00000E+00 volume 3.01707E+05 ppm1 0.830 ppm2 0.090 !2
ASSI {52} (( resid 57 and name HA1 )) (( resid 51 and name HG2 )) 3.202 1.402 1.402 peak 396 weight 1.00000E+00 volume 2.50851E+05 ppm1 3.692 ppm2 1.951
ASSI {53} (( resid 78 and name HB1 )) (( resid 51 and name HG2 )) 3.204 1.504 6.734 peak 2706 weight 1.00000E+00 volume 2.44003E+05 ppm1 2.592 ppm2 2.004 !3
ASSI {54} (( resid 53 and name HB1 )) (( resid 54 and name HB1 )) 2.834 1.134 4.064 peak 608 weight 1.00000E+00 volume 7.02223E+05 ppm1 2.643 ppm2 1.612 !3
ASSI {55} (( resid 53 and name HB2 )) (( resid 81 and name HB2 )) 3.55 1.75 1.75 peak 2371 weight 1.00000E+00 volume 1.06041E+05 ppm1 2.976 ppm2 2.205
ASSI {56} (( resid 53 and name HB2 )) (( resid 81 and name HB1 )) 3.326 1.626 2.146 peak 2372 weight 1.00000E+00 volume 2.00236E+05 ppm1 3.320 ppm2 2.199 !1
ASSI {57} ( resid 62 and name HD2#) ( resid 8 and name HD1#) 3.35 1.55 1.55 peak 2751 weight 1.00000E+00 volume 1.66208E+06 ppm1 -0.084 ppm2 -0.216
ASSI {58} (( resid 64 and name HB2 )) (( resid 63 and name HD2 )) 3.094 1.394 4.624 peak 732 weight 1.00000E+00 volume 3.41996E+05 ppm1 2.117 ppm2 4.186 !2
ASSI {59} (( resid 72 and name HB1 )) (( resid 63 and name HD2 )) 3.638 1.938 5.998 peak 922 weight 1.00000E+00 volume 9.79262E+04 ppm1 2.568 ppm2 4.186 !3
ASSI {60} (( resid 67 and name HB1 )) (( resid 63 and name HD2 )) 3.391 1.691 4.511 peak 1708 weight 1.00000E+00 volume 1.58878E+05 ppm1 3.790 ppm2 4.158 !2
ASSI {61} (( resid 69 and name HG2 )) (( resid 70 and name HB2 )) 3.08 1.38 4.97 peak 295 weight 1.00000E+00 volume 3.17567E+05 ppm1 2.204 ppm2 1.998 !2
ASSI {62} (( resid 78 and name HB2 )) (( resid 73 and name HB2 )) 3.17 1.47 7.62 peak 417 weight 1.00000E+00 volume 2.66146E+05 ppm1 3.468 ppm2 3.088 !2
ASSI {63} ( resid 76 and name HD1#) (( resid 74 and name HG1 )) 3.957 2.257 3.757 peak 1118 weight 1.00000E+00 volume 1.42153E+05 ppm1 2.881 ppm2 0.689 !1
ASSI {64} (( resid 88 and name HG )) ( resid 87 and name HB# ) 2.83 1.13 3.46 peak 1001 weight 1.00000E+00 volume 8.01802E+05 ppm1 1.610 ppm2 3.052 !2
ASSI {65} (( resid 88 and name HB2 )) ( resid 90 and name HB# ) 3.188 1.488 1.888 peak 2701 weight 1.00000E+00 volume 2.56057E+05 ppm1 3.884 ppm2 1.433 !1
ASSI {66} ( resid 90 and name HB# ) (( resid 89 and name HB2 )) 2.982 1.282 2.002 peak 2700 weight 1.00000E+00 volume 4.77099E+05 ppm1 3.883 ppm2 2.309 !1
ASSI {67} (( resid 92 and name HA2 )) (( resid 93 and name HG1 )) 2.756 1.056 1.526 peak 3044 weight 1.00000E+00 volume 9.27865E+05 ppm1 2.312 ppm2 3.954 !1
ASSI {68} (( resid 92 and name HA2 )) (( resid 93 and name HE22)) 3.103 1.403 4.682 peak 3432 weight 1.00000E+00 volume 3.27751E+05 ppm1 3.948 ppm2 6.830 !3
ASSI {69} (( resid 94 and name HB1 )) ( resid 95 and name HG# ) 3.29 1.59 3.37 peak 1938 weight 1.00000E+00 volume 1.62955E+05 ppm1 2.768 ppm2 1.233 !1
ASSI {70} (( resid 95 and name HD2 )) (( resid 96 and name HG11)) 3.562 1.862 2.932 peak 464 weight 1.00000E+00 volume 1.07656E+05 ppm1 1.529 ppm2 0.110 !2
ASSI {71} (( resid 95 and name HD2 )) (( resid 95 and name HE2 )) 2.657 0.8575 0.8575 peak 467 weight 1.00000E+00 volume 1.28757E+06 ppm1 1.531 ppm2 2.915
ASSI {72} (( resid 96 and name HG11)) (( resid 95 and name HB2 )) 3.562 1.862 4.812 peak 1286 weight 1.00000E+00 volume 1.08030E+05 ppm1 2.078 ppm2 0.107 !2
ASSI {73} (( resid 95 and name HE2 )) (( resid 95 and name HB1 )) 3.049 1.349 2.629 peak 1290 weight 1.00000E+00 volume 3.65903E+05 ppm1 1.555 ppm2 2.926 !2
ASSI {74} (( resid 95 and name HE2 )) (( resid 95 and name HB2 )) 2.543 0.843 2.253 peak 1291 weight 1.00000E+00 volume 1.88923E+06 ppm1 2.073 ppm2 2.937 !2
ASSI {75} (( resid 96 and name HG12)) ( resid 95 and name HG# ) 2.963 1.263 3.673 peak 1522 weight 1.00000E+00 volume 5.13802E+05 ppm1 1.272 ppm2 0.947 !2
ASSI {76} (( resid 95 and name HE2 )) ( resid 95 and name HG# ) 3.002 1.202 1.202 peak 1523 weight 1.00000E+00 volume 4.37496E+05 ppm1 1.269 ppm2 2.925
ASSI {77} (( resid 96 and name HG11)) ( resid 98 and name HG2#) 2.965 1.265 2.474 peak 2743 weight 1.00000E+00 volume 1.54862E+06 ppm1 0.414 ppm2 0.120 !2
ASSI {78} (( resid 100 and name HG1 )) (( resid 107 and name HB2 )) 3.237 1.537 3.318 peak 1515 weight 1.00000E+00 volume 2.26720E+05 ppm1 2.055 ppm2 2.676 !2
ASSI {79} ( resid 124 and name HE# ) ( resid 101 and name HE# ) 3.14 1.44 3.92 peak 375 weight 1.00000E+00 volume 8.90743E+05 ppm1 2.908 ppm2 1.981 !3
ASSI {80} (( resid 101 and name HG1 )) (( resid 128 and name HB2 )) 3.433 1.733 2.363 peak 384 weight 1.00000E+00 volume 1.36560E+05 ppm1 1.182 ppm2 3.104 !1
ASSI {81} (( resid 101 and name HB1 )) (( resid 160 and name HG1 )) 2.289 0.589 7.339 peak 688 weight 1.00000E+00 volume 5.24807E+06 ppm1 1.489 ppm2 1.835 !3
ASSI {82} (( resid 106 and name HA2 )) (( resid 101 and name HD1 )) 3.41 1.611 1.611 peak 2554 weight 1.00000E+00 volume 1.44935E+05 ppm1 4.081 ppm2 1.604
ASSI {83} (( resid 102 and name HA1 )) (( resid 104 and name HZ )) 2.992 1.292 5.812 peak 1109 weight 1.00000E+00 volume 4.25889E+05 ppm1 3.849 ppm2 6.827 !2
ASSI {84} (( resid 102 and name HA1 )) (( resid 168 and name HB2 )) 3.076 1.376 4.496 peak 2157 weight 1.00000E+00 volume 3.54206E+05 ppm1 1.676 ppm2 3.884 !3
ASSI {85} (( resid 128 and name HB2 )) (( resid 103 and name HB1 )) 3.046 1.346 4.606 peak 681 weight 1.00000E+00 volume 3.88383E+05 ppm1 3.144 ppm2 2.634 !2
ASSI {86} (( resid 103 and name HB2 )) ( resid 158 and name HD# ) 2.944 1.244 3.564 peak 1068 weight 1.00000E+00 volume 4.95099E+05 ppm1 3.137 ppm2 2.349 !3
ASSI {87} (( resid 158 and name HB2 )) (( resid 103 and name HB1 )) 3.165 1.465 2.715 peak 2458 weight 1.00000E+00 volume 2.75357E+05 ppm1 2.605 ppm2 2.000 !2
ASSI {88} (( resid 158 and name HB2 )) (( resid 103 and name HB2 )) 2.627 0.927 2.418 peak 2459 weight 1.00000E+00 volume 1.60012E+06 ppm1 2.375 ppm2 2.010 !2
ASSI {89} (( resid 103 and name HB2 )) ( resid 158 and name HG# ) 2.768 1.068 3.469 peak 2460 weight 1.00000E+00 volume 9.86148E+05 ppm1 2.371 ppm2 1.697 !3
ASSI {90} ( resid 104 and name HD# ) (( resid 103 and name HB1 )) 3.237 1.537 2.748 peak 2465 weight 1.00000E+00 volume 4.53611E+05 ppm1 2.603 ppm2 6.573 !2
ASSI {91} (( resid 103 and name HB1 )) ( resid 104 and name HE# ) 3.78 2.08 3.1 peak 2468 weight 1.00000E+00 volume 1.32185E+05 ppm1 2.605 ppm2 7.232 !1
ASSI {92} (( resid 104 and name HZ )) ( resid 158 and name HG# ) 3.141 1.441 2.111 peak 184 weight 1.00000E+00 volume 2.93499E+05 ppm1 1.700 ppm2 6.879 !1
ASSI {93} (( resid 108 and name HG2 )) ( resid 104 and name HE# ) 3.15 1.45 6.44 peak 1451 weight 1.00000E+00 volume 6.01439E+05 ppm1 1.404 ppm2 7.168 !3
ASSI {94} ( resid 131 and name HG# ) (( resid 104 and name HZ )) 3.558 1.758 1.758 peak 2316 weight 1.00000E+00 volume 1.06819E+05 ppm1 1.532 ppm2 6.831
ASSI {95} ( resid 123 and name HB# ) (( resid 107 and name HG2 )) 3.471 1.671 1.671 peak 1369 weight 1.00000E+00 volume 1.39190E+05 ppm1 1.826 ppm2 3.488
ASSI {96} (( resid 107 and name HB1 )) (( resid 107 and name HB2 )) 2.233 0.533 1.113 peak 1513 weight 1.00000E+00 volume 7.37601E+06 ppm1 2.053 ppm2 1.853 !1
OR {96} (( resid 107 and name HG2 )) (( resid 107 and name HB2 ))
ASSI {97} ( resid 108 and name HB# ) ( resid 122 and name HD# ) 3.835 2.135 4.214 peak 716 weight 1.00000E+00 volume 1.11029E+05 ppm1 1.527 ppm2 6.534 !2
ASSI {98} (( resid 109 and name HB2 )) (( resid 118 and name HG11)) 3.433 1.733 5.603 peak 905 weight 1.00000E+00 volume 1.33680E+05 ppm1 1.720 ppm2 1.090 !3
ASSI {99} ( resid 109 and name HD# ) (( resid 110 and name HB1 )) 3.237 1.537 3.247 peak 2252 weight 1.00000E+00 volume 4.58332E+05 ppm1 2.039 ppm2 6.969 !2
OR {99} ( resid 109 and name HE# ) (( resid 110 and name HB1 ))
ASSI {100} (( resid 109 and name HB2 )) (( resid 130 and name HB2 )) 2.063 0.363 5.693 peak 3217 weight 1.00000E+00 volume 1.87322E+07 ppm1 1.686 ppm2 2.994 !3
ASSI {101} (( resid 95 and name HE2 )) (( resid 110 and name HB1 )) 2.906 1.206 2.546 peak 3084 weight 1.00000E+00 volume 5.03837E+05 ppm1 2.021 ppm2 2.929 !1
ASSI {102} (( resid 113 and name HB1 )) ( resid 112 and name HG2#) 3.639 1.939 2.269 peak 568 weight 1.00000E+00 volume 2.97290E+05 ppm1 1.492 ppm2 2.403 !1
ASSI {103} (( resid 95 and name HE2 )) ( resid 112 and name HG2#) 2.954 1.254 2.984 peak 3116 weight 1.00000E+00 volume 1.70317E+06 ppm1 1.492 ppm2 2.935 !3
ASSI {104} (( resid 116 and name HD1 )) (( resid 114 and name HB1 )) 3.202 1.502 3.552 peak 1238 weight 1.00000E+00 volume 2.54618E+05 ppm1 3.975 ppm2 3.266 !3
ASSI {105} (( resid 115 and name HB1 )) (( resid 121 and name HG2 )) 3.284 1.584 2.034 peak 2418 weight 1.00000E+00 volume 2.06605E+05 ppm1 2.355 ppm2 1.216 !1
ASSI {106} (( resid 116 and name HD1 )) (( resid 116 and name HG2 )) 2.655 0.955 1.794 peak 1244 weight 1.00000E+00 volume 1.32575E+06 ppm1 3.975 ppm2 2.017 !1
ASSI {107} (( resid 116 and name HD1 )) ( resid 174 and name HB# ) 3.304 1.604 2.654 peak 1247 weight 1.00000E+00 volume 1.97552E+05 ppm1 3.977 ppm2 1.693 !2
ASSI {108} (( resid 116 and name HD1 )) (( resid 121 and name HG2 )) 3.473 1.773 2.423 peak 1250 weight 1.00000E+00 volume 1.36743E+05 ppm1 3.985 ppm2 1.204 !1
ASSI {109} ( resid 172 and name HB# ) (( resid 116 and name HD1 )) 3.304 1.604 2.364 peak 1256 weight 1.00000E+00 volume 2.12461E+05 ppm1 3.985 ppm2 4.232 !1
ASSI {110} (( resid 116 and name HD1 )) ( resid 145 and name HD# ) 3.739 2.039 3.459 peak 1260 weight 1.00000E+00 volume 1.46564E+05 ppm1 3.975 ppm2 6.736 !1
OR {110} (( resid 116 and name HD1 )) ( resid 145 and name HE# )
ASSI {111} (( resid 171 and name HG1 )) ( resid 118 and name HD1#) 3.702 2.002 2.911 peak 438 weight 1.00000E+00 volume 2.39316E+05 ppm1 2.538 ppm2 0.644 !1
ASSI {112} ( resid 118 and name HD1#) ( resid 125 and name HG# ) 3.398 1.698 4.168 peak 1628 weight 1.00000E+00 volume 4.54595E+05 ppm1 1.704 ppm2 0.598 !2
ASSI {113} (( resid 118 and name HG11)) (( resid 119 and name HG2 )) 2.891 1.191 6.371 peak 1970 weight 1.00000E+00 volume 5.99548E+05 ppm1 2.662 ppm2 1.081 !3
ASSI {114} ( resid 118 and name HD1#) ( resid 96 and name HG2#) 4.525 2.725 2.725 peak 1978 weight 1.00000E+00 volume 1.53338E+05 ppm1 0.646 ppm2 -0.487
ASSI {115} ( resid 119 and name HE# ) (( resid 125 and name HE )) 3.33 1.53 1.53 peak 888 weight 1.00000E+00 volume 6.54972E+05 ppm1 1.947 ppm2 7.222
ASSI {116} (( resid 122 and name HB1 )) (( resid 121 and name HB1 )) 3.051 1.351 4.051 peak 2850 weight 1.00000E+00 volume 3.72675E+05 ppm1 1.541 ppm2 2.744 !2
ASSI {117} (( resid 122 and name HB1 )) (( resid 121 and name HB2 )) 3.455 1.755 3.645 peak 2851 weight 1.00000E+00 volume 1.30093E+05 ppm1 0.869 ppm2 2.742 !2
ASSI {118} (( resid 122 and name HB1 )) (( resid 124 and name HB2 )) 3.154 1.454 2.184 peak 816 weight 1.00000E+00 volume 3.05462E+05 ppm1 1.711 ppm2 2.743 !1
ASSI {119} (( resid 124 and name HB1 )) ( resid 122 and name HD# ) 3.468 1.768 2.597 peak 817 weight 1.00000E+00 volume 2.69260E+05 ppm1 2.221 ppm2 6.585 !1
ASSI {120} (( resid 168 and name HG2 )) ( resid 125 and name HD# ) 3.257 1.557 4.387 peak 953 weight 1.00000E+00 volume 2.51817E+05 ppm1 1.697 ppm2 3.268 !3
ASSI {121} ( resid 125 and name HG# ) (( resid 128 and name HE1 )) 3.35 1.55 1.55 peak 1638 weight 1.00000E+00 volume 1.55485E+05 ppm1 1.719 ppm2 8.534
ASSI {122} ( resid 126 and name HG# ) (( resid 128 and name HB2 )) 3.128 1.428 4.718 peak 680 weight 1.00000E+00 volume 3.17425E+05 ppm1 3.141 ppm2 2.255 !4
ASSI {123} ( resid 126 and name HG# ) (( resid 168 and name HG2 )) 2.841 1.141 1.822 peak 934 weight 1.00000E+00 volume 6.79491E+05 ppm1 1.695 ppm2 2.220 !1
ASSI {124} (( resid 167 and name HB1 )) (( resid 126 and name HB1 )) 3.327 1.627 2.236 peak 1829 weight 1.00000E+00 volume 1.87043E+05 ppm1 4.170 ppm2 1.960 !1
ASSI {125} ( resid 126 and name HG# ) (( resid 168 and name HD2 )) 3.295 1.595 3.555 peak 2906 weight 1.00000E+00 volume 1.85185E+05 ppm1 3.709 ppm2 2.246 !2
ASSI {126} ( resid 126 and name HG# ) (( resid 168 and name HD1 )) 3.171 1.471 4.122 peak 2907 weight 1.00000E+00 volume 2.56296E+05 ppm1 3.659 ppm2 2.250 !3
ASSI {127} ( resid 127 and name HG2#) ( resid 99 and name HB# ) 3.938 2.238 2.888 peak 139 weight 1.00000E+00 volume 1.35191E+05 ppm1 3.403 ppm2 1.018 !1
ASSI {128} ( resid 169 and name HB# ) ( resid 127 and name HD1#) 4.462 2.662 2.662 peak 473 weight 1.00000E+00 volume 1.77894E+05 ppm1 1.451 ppm2 0.308
ASSI {129} (( resid 134 and name HB2 )) (( resid 94 and name HB2 )) 2.941 1.241 2.661 peak 583 weight 1.00000E+00 volume 5.28928E+05 ppm1 1.600 ppm2 2.694 !2
ASSI {130} (( resid 134 and name HG1 )) ( resid 90 and name HB# ) 3.017 1.317 4.297 peak 2704 weight 1.00000E+00 volume 4.21198E+05 ppm1 3.884 ppm2 2.214 !2
ASSI {131} (( resid 136 and name HB )) (( resid 137 and name HB2 )) 3.481 1.781 2.601 peak 1686 weight 1.00000E+00 volume 1.18414E+05 ppm1 1.812 ppm2 2.633 !1
ASSI {132} (( resid 138 and name HG11)) (( resid 137 and name HE3 )) 2.938 1.238 4.628 peak 10 weight 1.00000E+00 volume 5.27853E+05 ppm1 1.486 ppm2 7.265 !1
ASSI {133} (( resid 95 and name HD2 )) (( resid 137 and name HZ3 )) 2.824 1.124 4.274 peak 471 weight 1.00000E+00 volume 7.33928E+05 ppm1 1.522 ppm2 7.276 !3
ASSI {134} (( resid 137 and name HB2 )) (( resid 96 and name HB )) 3.671 1.971 3.772 peak 1895 weight 1.00000E+00 volume 9.11294E+04 ppm1 0.050 ppm2 2.641 !2
ASSI {135} ( resid 138 and name HG2#) (( resid 174 and name HD2 )) 4.1 2.3 2.3 peak 1640 weight 1.00000E+00 volume 9.94409E+04 ppm1 2.393 ppm2 0.342
ASSI {136} ( resid 138 and name HD1#) (( resid 175 and name HB2 )) 3.548 1.848 3.208 peak 1980 weight 1.00000E+00 volume 3.56879E+05 ppm1 0.785 ppm2 0.125 !2
ASSI {137} ( resid 138 and name HG2#) (( resid 145 and name HB1 )) 3.78 1.98 1.98 peak 2524 weight 1.00000E+00 volume 2.12580E+05 ppm1 0.321 ppm2 2.902
ASSI {138} ( resid 146 and name HG# ) ( resid 140 and name HE# ) 3.567 1.767 1.767 peak 1004 weight 1.00000E+00 volume 2.05002E+05 ppm1 1.614 ppm2 6.594
ASSI {139} (( resid 174 and name HB1 )) (( resid 140 and name HB2 )) 3.384 1.684 3.634 peak 1317 weight 1.00000E+00 volume 1.64751E+05 ppm1 1.727 ppm2 3.640 !3
ASSI {140} ( resid 140 and name HD# ) (( resid 145 and name HB2 )) 3.46 1.76 3.079 peak 2247 weight 1.00000E+00 volume 2.74905E+05 ppm1 1.858 ppm2 7.170 !1
ASSI {141} (( resid 144 and name HB2 )) (( resid 140 and name HB1 )) 3.321 1.621 4.501 peak 2393 weight 1.00000E+00 volume 1.80648E+05 ppm1 2.538 ppm2 3.314 !3
ASSI {142} (( resid 144 and name HB2 )) ( resid 140 and name HD# ) 3.306 1.606 4.086 peak 2405 weight 1.00000E+00 volume 3.74454E+05 ppm1 2.538 ppm2 7.126 !2
ASSI {143} (( resid 141 and name HB2 )) (( resid 140 and name HB1 )) 3.351 1.651 2.731 peak 3028 weight 1.00000E+00 volume 1.69759E+05 ppm1 2.347 ppm2 3.332 !1
ASSI {144} (( resid 141 and name HG2 )) (( resid 167 and name HB1 )) 3.392 1.692 4.482 peak 1827 weight 1.00000E+00 volume 1.60702E+05 ppm1 4.157 ppm2 2.290 !3
ASSI {145} (( resid 141 and name HG2 )) (( resid 167 and name HB2 )) 3.426 1.726 4.097 peak 1828 weight 1.00000E+00 volume 1.31436E+05 ppm1 3.780 ppm2 2.292 !3
ASSI {146} (( resid 147 and name HA2 )) (( resid 142 and name HG )) 2.853 1.153 3.003 peak 2140 weight 1.00000E+00 volume 7.05715E+05 ppm1 1.564 ppm2 4.307 !2
ASSI {147} (( resid 144 and name HB2 )) ( resid 142 and name HD1#) 3.393 1.693 4.833 peak 2391 weight 1.00000E+00 volume 4.81794E+05 ppm1 2.535 ppm2 0.975 !2
ASSI {148} (( resid 171 and name HG1 )) (( resid 143 and name HD1 )) 2.961 1.261 2.001 peak 441 weight 1.00000E+00 volume 4.77684E+05 ppm1 2.536 ppm2 3.683 !1
ASSI {149} (( resid 147 and name HA1 )) (( resid 143 and name HD1 )) 2.819 1.119 3.569 peak 1578 weight 1.00000E+00 volume 8.14519E+05 ppm1 3.680 ppm2 3.846 !1
ASSI {150} (( resid 144 and name HB2 )) (( resid 174 and name HG2 )) 3.276 1.576 5.236 peak 3712 weight 1.00000E+00 volume 2.11644E+05 ppm1 2.531 ppm2 1.290 !2
ASSI {151} (( resid 147 and name HA1 )) (( resid 149 and name HB2 )) 2.838 1.138 4.858 peak 330 weight 1.00000E+00 volume 6.67411E+05 ppm1 1.559 ppm2 3.835 !3
ASSI {152} ( resid 150 and name HE# ) ( resid 166 and name HB# ) 3.961 2.161 2.161 peak 307 weight 1.00000E+00 volume 2.86551E+05 ppm1 1.426 ppm2 6.708
ASSI {153} (( resid 168 and name HD1 )) (( resid 160 and name HB1 )) 3.144 1.345 1.345 peak 540 weight 1.00000E+00 volume 2.77726E+05 ppm1 1.508 ppm2 3.653
ASSI {154} (( resid 168 and name HD2 )) (( resid 160 and name HB1 )) 3.272 1.473 1.473 peak 541 weight 1.00000E+00 volume 1.99483E+05 ppm1 1.507 ppm2 3.707
ASSI {155} (( resid 160 and name HD2 )) (( resid 160 and name HB1 )) 3.085 1.285 1.285 peak 542 weight 1.00000E+00 volume 3.35401E+05 ppm1 1.513 ppm2 4.098
ASSI {156} (( resid 160 and name HB1 )) (( resid 163 and name HD1 )) 3.461 1.761 3.351 peak 545 weight 1.00000E+00 volume 1.39670E+05 ppm1 1.509 ppm2 6.191 !2
ASSI {157} (( resid 160 and name HB1 )) (( resid 163 and name HH2 )) 3.303 1.503 1.503 peak 546 weight 1.00000E+00 volume 1.96674E+05 ppm1 1.506 ppm2 6.502
OR {157} (( resid 160 and name HB1 )) (( resid 163 and name HZ3 ))
ASSI {158} (( resid 160 and name HD1 )) (( resid 161 and name HB )) 3.538 1.838 2.888 peak 1664 weight 1.00000E+00 volume 1.08909E+05 ppm1 1.658 ppm2 3.377 !1
ASSI {159} (( resid 160 and name HD1 )) (( resid 168 and name HG2 )) 2.998 1.298 3.228 peak 1780 weight 1.00000E+00 volume 4.47262E+05 ppm1 1.710 ppm2 3.456 !2
ASSI {160} ( resid 161 and name HD1#) ( resid 166 and name HB# ) 3.466 1.666 1.666 peak 297 weight 1.00000E+00 volume 1.18879E+06 ppm1 1.431 ppm2 0.724
OR {160} ( resid 161 and name HG2#) ( resid 166 and name HB# )
ASSI {161} (( resid 162 and name HB2 )) ( resid 161 and name HG2#) 3.362 1.662 2.392 peak 1754 weight 1.00000E+00 volume 5.70123E+05 ppm1 0.726 ppm2 3.080 !1
ASSI {162} (( resid 171 and name HG1 )) ( resid 170 and name HG1#) 3.905 2.205 3.396 peak 440 weight 1.00000E+00 volume 1.52163E+05 ppm1 2.534 ppm2 0.490 !2
ASSI {163} ( resid 172 and name HB# ) (( resid 173 and name HB2 )) 2.927 1.227 3.847 peak 1274 weight 1.00000E+00 volume 4.99789E+05 ppm1 4.219 ppm2 3.791 !3
ASSI {164} ( resid 177 and name HG# ) (( resid 174 and name HG2 )) 3.376 1.676 3.756 peak 1359 weight 1.00000E+00 volume 4.80420E+05 ppm1 0.576 ppm2 1.239 !1
ASSI {165} (( resid 176 and name HG12)) (( resid 175 and name HB2 )) 3.471 1.771 2.891 peak 2105 weight 1.00000E+00 volume 1.36286E+05 ppm1 1.363 ppm2 0.141 !2
!ASSI {166} (( resid 148 and name HD1 )) ( resid 142 and name HD# ) 3.399 1.699 4.639 peak 167 weight 1.00000E+00 volume 4.42924E+05 ppm1 3.237 ppm2 0.948 !3
!ASSI {167} (( resid 171 and name HG1 )) (( resid 147 and name HA1 )) 3.212 1.512 5.292 peak 442 weight 1.00000E+00 volume 2.45798E+05 ppm1 2.535 ppm2 3.874 !4
!ASSI {168} (( resid 80 and name HB1 )) (( resid 83 and name HB2 )) 3.61 1.91 5.2 peak 82 weight 1.00000E+00 volume 9.51799E+04 ppm1 3.738 ppm2 1.577 !4
!ASSI {169} (( resid 7 and name HG1 )) (( resid 47 and name HB1 )) 2.593 0.893 6.353 peak 120 weight 1.00000E+00 volume 1.89807E+06 ppm1 1.178 ppm2 2.884 !3
!ASSI {170} (( resid 40 and name HG11)) (( resid 72 and name HB1 )) 3.238 1.538 6.258 peak 919 weight 1.00000E+00 volume 2.35583E+05 ppm1 2.568 ppm2 1.348 !3
!ASSI {171} (( resid 147 and name HA2 )) ( resid 58 and name HD# ) 3.701 2.001 4.671 peak 1611 weight 1.00000E+00 volume 1.70794E+05 ppm1 4.330 ppm2 7.215 !3
!ASSI {172} ( resid 48 and name HB# ) (( resid 149 and name HG2 )) 3.939 2.239 5.289 peak 2445 weight 1.00000E+00 volume 1.47063E+05 ppm1 1.115 ppm2 2.451 !3
!ASSI {173} (( resid 12 and name HG2 )) (( resid 20 and name HG2 )) 3.508 1.808 6.648 peak 2363 weight 1.00000E+00 volume 1.26689E+05 ppm1 2.753 ppm2 1.065 !4
!ASSI {174} (( resid 60 and name HB1 )) (( resid 51 and name HG1 )) 2.994 1.294 5.754 peak 1551 weight 1.00000E+00 volume 4.39032E+05 ppm1 2.353 ppm2 2.744 !2
!ASSI {175} (( resid 11 and name HB2 )) (( resid 68 and name HB1 )) 3.224 1.524 5.804 peak 1185 weight 1.00000E+00 volume 2.28420E+05 ppm1 2.101 ppm2 3.358 !3
!ASSI {176} (( resid 63 and name HD1 )) (( resid 42 and name HB )) 2.934 1.234 5.984 peak 1812 weight 1.00000E+00 volume 4.85548E+05 ppm1 2.461 ppm2 3.657 !4
!ASSI {177} (( resid 115 and name HB2 )) (( resid 140 and name HB2 )) 3.694 1.994 5.233 peak 2424 weight 1.00000E+00 volume 7.79062E+04 ppm1 1.046 ppm2 3.639 !3
!ASSI {178} ( resid 62 and name HD1#) (( resid 86 and name HB )) 3.615 1.915 5.386 peak 2179 weight 1.00000E+00 volume 2.72572E+05 ppm1 1.559 ppm2 0.317 !3
!ASSI {179} ( resid 62 and name HD2#) ( resid 136 and name HG1#) 4.635 2.935 5.025 peak 324 weight 1.00000E+00 volume 1.26013E+05 ppm1 0.996 ppm2 -0.286 !2
!ASSI {180} (( resid 53 and name HB2 )) ( resid 80 and name HD1#) 3.769 2.069 4.629 peak 2223 weight 1.00000E+00 volume 1.91155E+05 ppm1 2.156 ppm2 1.143 !2
!ASSI {181} (( resid 61 and name HB )) (( resid 74 and name HB2 )) 3.172 1.472 7.202 peak 1900 weight 1.00000E+00 volume 2.70597E+05 ppm1 2.810 ppm2 2.018 !4
!ASSI {182} (( resid 60 and name HB1 )) (( resid 148 and name HB1 )) 3.042 1.342 6.452 peak 1548 weight 1.00000E+00 volume 4.14051E+05 ppm1 2.370 ppm2 1.703 !3
!ASSI {183} (( resid 164 and name HA1 )) ( resid 55 and name HB# ) 3.336 1.636 5.136 peak 1848 weight 1.00000E+00 volume 1.77616E+05 ppm1 1.721 ppm2 3.810 !3
!ASSI {184} ( resid 76 and name HD1#) (( resid 71 and name HG1 )) 3.816 2.116 5.696 peak 1961 weight 1.00000E+00 volume 1.66493E+05 ppm1 2.453 ppm2 0.692 !3
!ASSI {185} (( resid 157 and name HB2 )) (( resid 104 and name HB2 )) 2.908 1.208 6.608 peak 641 weight 1.00000E+00 volume 5.85357E+05 ppm1 2.074 ppm2 2.740 !2
!ASSI {186} ( resid 127 and name HG2#) (( resid 137 and name HD1 )) 3.336 1.636 4.786 peak 77 weight 1.00000E+00 volume 5.66640E+05 ppm1 1.007 ppm2 6.860 !3
!ASSI {187} (( resid 148 and name HG2 )) ( resid 138 and name HG2#) 3.959 2.259 4.989 peak 1786 weight 1.00000E+00 volume 1.43926E+05 ppm1 1.789 ppm2 0.352 !3
!ASSI {188} ( resid 62 and name HD2#) ( resid 176 and name HD1#) 4.625 2.925 3.505 peak 1875 weight 1.00000E+00 volume 1.30670E+05 ppm1 0.661 ppm2 -0.200 !1
!ASSI {189} (( resid 113 and name HB2 )) (( resid 121 and name HB2 )) 2.837 1.137 6.367 peak 1484 weight 1.00000E+00 volume 7.21196E+05 ppm1 1.948 ppm2 0.931 !3
!ASSI {190} ( resid 170 and name HG1#) (( resid 143 and name HD2 )) 3.761 2.061 5.651 peak 1575 weight 1.00000E+00 volume 2.23041E+05 ppm1 3.617 ppm2 0.523 !4
!ASSI {191} ( resid 62 and name HD2#) ( resid 151 and name HD# ) 4.536 2.836 4.666 peak 1140 weight 1.00000E+00 volume 1.56870E+05 ppm1 0.735 ppm2 -0.245 !2
!ASSI {192} (( resid 20 and name HB2 )) (( resid 13 and name HB2 )) 3.405 1.705 5.565 peak 2303 weight 1.00000E+00 volume 1.46473E+05 ppm1 2.779 ppm2 1.313 !3
!ASSI {193} (( resid 23 and name HB2 )) ( resid 42 and name HG1#) 3.158 1.458 6.368 peak 226 weight 1.00000E+00 volume 8.67368E+05 ppm1 0.701 ppm2 3.034 !4
!ASSI {194} (( resid 57 and name HA2 )) ( resid 55 and name HB# ) 3.496 1.796 5.046 peak 1851 weight 1.00000E+00 volume 1.19510E+05 ppm1 1.733 ppm2 4.258 !2
!ASSI {195} (( resid 75 and name HA1 )) ( resid 67 and name HE# ) 3.456 1.756 6.596 peak 727 weight 1.00000E+00 volume 2.81383E+05 ppm1 2.867 ppm2 6.894 !3
!ASSI {196} (( resid 12 and name HG1 )) (( resid 20 and name HG2 )) 3.482 1.782 7.053 peak 2362 weight 1.00000E+00 volume 1.42378E+05 ppm1 2.793 ppm2 1.068 !4
!ASSI {197} (( resid 34 and name HB1 )) ( resid 27 and name HB# ) 3.141 1.441 7.911 peak 2900 weight 1.00000E+00 volume 2.93661E+05 ppm1 3.458 ppm2 1.921 !4
!ASSI {198} (( resid 145 and name HB1 )) (( resid 143 and name HD1 )) 3.21 1.51 7.49 peak 1563 weight 1.00000E+00 volume 2.36414E+05 ppm1 3.677 ppm2 2.902 !3
!ASSI {199} (( resid 174 and name HB1 )) (( resid 63 and name HB1 )) 2.39 0.69 8.98 peak 2249 weight 1.00000E+00 volume 3.41763E+06 ppm1 2.441 ppm2 1.776 !2
!!ASSI {200} ( resid 62 and name HD2#) (( resid 11 and name HB1 )) 3.988 2.288 6.888 peak 2189 weight 1.00000E+00 volume 1.35758E+05 ppm1 3.234 ppm2 -0.242 !3
!ASSI {201} (( resid 20 and name HB2 )) (( resid 13 and name HB1 )) 2.913 1.213 7.423 peak 2304 weight 1.00000E+00 volume 5.29862E+05 ppm1 2.334 ppm2 1.319 !3
!ASSI {202} (( resid 34 and name HB1 )) (( resid 83 and name HB2 )) 3.228 1.528 8.638 peak 80 weight 1.00000E+00 volume 2.20541E+05 ppm1 3.728 ppm2 1.924 !3
!ASSI {203} (( resid 34 and name HB1 )) (( resid 83 and name HB1 )) 3.128 1.428 7.068 peak 81 weight 1.00000E+00 volume 2.99516E+05 ppm1 3.613 ppm2 1.917 !3
!ASSI {204} (( resid 70 and name HB1 )) (( resid 74 and name HG1 )) 3.154 1.454 8.574 peak 1113 weight 1.00000E+00 volume 2.68506E+05 ppm1 2.875 ppm2 2.262 !3
ASSI {0} (( resid 3 and name HA )) (( resid 2 and name HB2 )) 2.855 1.155 3.065 peak 15814 weight 1.00000E+00 volume 5.55138E+05 ppm1 4.433 ppm2 3.846 !3
ASSI {1} (( resid 2 and name HA )) ( resid 4 and name HG2#) 3.739 2.039 4.189 peak 22734 weight 1.00000E+00 volume 1.75650E+05 ppm1 4.531 ppm2 1.252 !3
ASSI {2} (( resid 4 and name HA )) (( resid 3 and name HB1 )) 3.076 1.376 3.566 peak 21663 weight 1.00000E+00 volume 2.90835E+05 ppm1 4.364 ppm2 1.865 !3
ASSI {3} ( resid 6 and name HG2#) (( resid 4 and name HA )) 3.277 1.577 3.707 peak 13938 weight 1.00000E+00 volume 5.30151E+05 ppm1 4.372 ppm2 1.026 !3
ASSI {4} ( resid 5 and name HA# ) (( resid 4 and name HA )) 2.835 1.135 1.695 peak 13977 weight 1.00000E+00 volume 6.14627E+05 ppm1 3.996 ppm2 4.345 !1
ASSI {5} (( resid 4 and name HA )) (( resid 4 and name HB )) 2.17 0.47 1.07 peak 14352 weight 1.00000E+00 volume 8.05746E+06 ppm1 4.289 ppm2 4.394 !1
ASSI {6} (( resid 4 and name HA )) ( resid 4 and name HG2#) 2.6 0.8 0.8 peak 17549 weight 1.00000E+00 volume 4.11074E+06 ppm1 1.217 ppm2 4.394
ASSI {7} (( resid 9 and name HB )) (( resid 9 and name HA )) 3.155 1.355 1.355 peak 14073 weight 1.00000E+00 volume 2.28325E+05 ppm1 4.605 ppm2 3.497
ASSI {8} (( resid 10 and name HB1 )) (( resid 38 and name HA )) 3.096 1.396 3.596 peak 13593 weight 1.00000E+00 volume 2.20492E+05 ppm1 2.568 ppm2 5.269 !1
ASSI {9} (( resid 10 and name HA )) ( resid 30 and name HE# ) 3.699 1.898 1.898 peak 14690 weight 1.00000E+00 volume 1.24970E+05 ppm1 4.642 ppm2 6.386
ASSI {10} (( resid 10 and name HA )) (( resid 9 and name HN )) 3.001 1.301 2.221 peak 14696 weight 1.00000E+00 volume 3.42670E+05 ppm1 4.652 ppm2 8.330 !1
ASSI {11} (( resid 37 and name HB2 )) (( resid 10 and name HA )) 3.141 1.441 3.951 peak 18772 weight 1.00000E+00 volume 2.37545E+05 ppm1 2.749 ppm2 4.660 !2
ASSI {12} ( resid 10 and name HE# ) (( resid 83 and name HA )) 3.216 1.516 2.366 peak 19784 weight 1.00000E+00 volume 3.86479E+05 ppm1 6.448 ppm2 7.077 !1
ASSI {13} (( resid 10 and name HB1 )) (( resid 80 and name HA )) 3.231 1.531 4.891 peak 20516 weight 1.00000E+00 volume 1.68273E+05 ppm1 4.988 ppm2 2.536 !3
ASSI {14} ( resid 10 and name HD# ) (( resid 80 and name HA )) 3.713 2.013 2.423 peak 22785 weight 1.00000E+00 volume 1.09777E+05 ppm1 4.995 ppm2 6.545 !1
ASSI {15} (( resid 11 and name HN )) (( resid 12 and name HB2 )) 3.133 1.433 3.473 peak 15296 weight 1.00000E+00 volume 2.31605E+05 ppm1 2.227 ppm2 9.048 !2
ASSI {16} (( resid 11 and name HN )) (( resid 12 and name HB1 )) 2.915 1.215 4.455 peak 15298 weight 1.00000E+00 volume 4.38117E+05 ppm1 2.127 ppm2 9.050 !2
ASSI {17} (( resid 37 and name HA )) (( resid 11 and name HB2 )) 3.314 1.614 2.544 peak 16305 weight 1.00000E+00 volume 1.47475E+05 ppm1 5.313 ppm2 3.387 !2
ASSI {18} (( resid 20 and name HA )) (( resid 11 and name HB2 )) 3.43 1.73 2.41 peak 18609 weight 1.00000E+00 volume 1.04643E+05 ppm1 3.402 ppm2 5.738 !1
ASSI {19} (( resid 11 and name HB2 )) (( resid 16 and name HA )) 3.159 1.359 1.359 peak 19929 weight 1.00000E+00 volume 2.44093E+05 ppm1 2.852 ppm2 3.428
ASSI {20} (( resid 11 and name HB2 )) (( resid 14 and name HA )) 3.294 1.494 1.494 peak 20710 weight 1.00000E+00 volume 1.70698E+05 ppm1 3.869 ppm2 3.373
ASSI {21} (( resid 11 and name HA )) ( resid 11 and name HE# ) 3.175 1.374 1.374 peak 22182 weight 1.00000E+00 volume 4.12638E+05 ppm1 5.462 ppm2 7.018
ASSI {22} (( resid 12 and name HB1 )) (( resid 13 and name HA )) 2.894 1.194 1.544 peak 11058 weight 1.00000E+00 volume 4.85322E+05 ppm1 5.399 ppm2 2.145 !1
ASSI {23} (( resid 12 and name HA )) (( resid 36 and name HN )) 3.142 1.342 1.342 peak 14811 weight 1.00000E+00 volume 2.36771E+05 ppm1 4.701 ppm2 7.931
ASSI {24} (( resid 17 and name HA )) (( resid 12 and name HB1 )) 2.943 1.243 3.953 peak 19052 weight 1.00000E+00 volume 3.98873E+05 ppm1 4.636 ppm2 2.105 !2
ASSI {25} (( resid 12 and name HB2 )) (( resid 16 and name HA )) 3.373 1.673 4.983 peak 19923 weight 1.00000E+00 volume 1.35236E+05 ppm1 2.849 ppm2 2.228 !2
ASSI {26} (( resid 38 and name HA )) (( resid 13 and name HA )) 2.663 0.963 3.944 peak 11046 weight 1.00000E+00 volume 9.62472E+05 ppm1 5.400 ppm2 5.267 !3
ASSI {27} (( resid 17 and name HE22)) (( resid 13 and name HA )) 3.22 1.52 4.47 peak 11065 weight 1.00000E+00 volume 1.88401E+05 ppm1 5.402 ppm2 6.929 !3
ASSI {28} ( resid 14 and name HE# ) (( resid 38 and name HA )) 3.099 1.399 4.259 peak 15223 weight 1.00000E+00 volume 2.57556E+05 ppm1 5.291 ppm2 2.953 !3
ASSI {29} (( resid 14 and name HB1 )) (( resid 15 and name HA )) 2.661 0.961 1.532 peak 15996 weight 1.00000E+00 volume 1.00118E+06 ppm1 3.166 ppm2 1.846 !1
ASSI {30} (( resid 14 and name HA )) (( resid 15 and name HA )) 2.641 0.941 1.801 peak 16002 weight 1.00000E+00 volume 1.08633E+06 ppm1 3.162 ppm2 3.888 !1
ASSI {31} (( resid 69 and name HG1 )) (( resid 14 and name HA )) 2.552 0.852 2.512 peak 20715 weight 1.00000E+00 volume 1.51285E+06 ppm1 3.860 ppm2 2.044 !2
ASSI {32} (( resid 67 and name HA )) (( resid 15 and name HA )) 3.101 1.401 4.551 peak 16004 weight 1.00000E+00 volume 2.75734E+05 ppm1 3.159 ppm2 5.126 !3
ASSI {33} ( resid 16 and name HE# ) (( resid 15 and name HA )) 3.181 1.381 1.381 peak 16007 weight 1.00000E+00 volume 4.28589E+05 ppm1 3.167 ppm2 7.289
ASSI {34} (( resid 15 and name HD21)) (( resid 15 and name HA )) 3.098 1.298 1.298 peak 16008 weight 1.00000E+00 volume 2.55046E+05 ppm1 3.168 ppm2 7.490
ASSI {35} (( resid 15 and name HB1 )) (( resid 68 and name HA )) 2.853 1.153 2.643 peak 19390 weight 1.00000E+00 volume 5.34634E+05 ppm1 2.534 ppm2 3.653 !2
ASSI {36} (( resid 15 and name HB2 )) (( resid 68 and name HA )) 3.285 1.585 2.705 peak 19391 weight 1.00000E+00 volume 1.61695E+05 ppm1 2.818 ppm2 3.653 !2
ASSI {37} (( resid 18 and name HA2 )) (( resid 17 and name HN )) 3.434 1.734 2.545 peak 17171 weight 1.00000E+00 volume 1.15779E+05 ppm1 4.513 ppm2 6.239 !1
ASSI {38} (( resid 17 and name HA )) (( resid 19 and name HA )) 3.089 1.389 3.979 peak 19041 weight 1.00000E+00 volume 2.59795E+05 ppm1 4.635 ppm2 4.162 !2
ASSI {39} ( resid 19 and name HD# ) (( resid 33 and name HA )) 3.138 1.438 3.298 peak 17110 weight 1.00000E+00 volume 2.34502E+05 ppm1 4.434 ppm2 3.371 !2
ASSI {40} (( resid 20 and name HD1 )) (( resid 19 and name HA )) 3.444 1.744 3.574 peak 18889 weight 1.00000E+00 volume 1.10615E+05 ppm1 4.190 ppm2 2.959 !2
ASSI {41} (( resid 20 and name HG1 )) (( resid 19 and name HA )) 2.787 1.087 2.157 peak 18894 weight 1.00000E+00 volume 7.04816E+05 ppm1 4.201 ppm2 1.435 !1
ASSI {42} (( resid 20 and name HG2 )) (( resid 19 and name HA )) 3.066 1.366 3.306 peak 18896 weight 1.00000E+00 volume 2.92744E+05 ppm1 4.199 ppm2 1.135 !2
ASSI {43} ( resid 34 and name HD1#) (( resid 19 and name HA )) 3.498 1.699 1.699 peak 18897 weight 1.00000E+00 volume 2.84543E+05 ppm1 4.196 ppm2 0.841
ASSI {44} (( resid 20 and name HB2 )) (( resid 22 and name HN )) 3.387 1.687 2.557 peak 13928 weight 1.00000E+00 volume 1.22952E+05 ppm1 1.366 ppm2 7.576 !1
ASSI {45} (( resid 20 and name HD2 )) (( resid 22 and name HN )) 2.813 1.013 1.013 peak 17377 weight 1.00000E+00 volume 6.22224E+05 ppm1 3.072 ppm2 7.549
ASSI {46} (( resid 20 and name HD1 )) (( resid 22 and name HN )) 2.811 1.111 2.35 peak 17378 weight 1.00000E+00 volume 6.39316E+05 ppm1 2.993 ppm2 7.546 !1
ASSI {47} (( resid 34 and name HB2 )) (( resid 21 and name HA )) 3.24 1.54 2.17 peak 18725 weight 1.00000E+00 volume 1.79521E+05 ppm1 4.641 ppm2 1.278 !1
ASSI {48} (( resid 21 and name HA )) (( resid 33 and name HB1 )) 3.175 1.475 2.095 peak 18729 weight 1.00000E+00 volume 2.05130E+05 ppm1 4.642 ppm2 3.129 !1
ASSI {49} (( resid 24 and name HA )) ( resid 22 and name HB# ) 3.282 1.582 3.692 peak 14935 weight 1.00000E+00 volume 1.54461E+05 ppm1 2.175 ppm2 5.306 !2
ASSI {50} (( resid 7 and name HE2 )) (( resid 23 and name HA )) 3.216 1.516 4.286 peak 13124 weight 1.00000E+00 volume 1.50946E+05 ppm1 4.580 ppm2 2.659 !3
ASSI {51} (( resid 7 and name HE1 )) (( resid 24 and name HA )) 2.861 1.161 4.061 peak 17239 weight 1.00000E+00 volume 5.06445E+05 ppm1 5.280 ppm2 2.750 !3
ASSI {52} (( resid 24 and name HA )) ( resid 42 and name HG1#) 3.609 1.909 3.568 peak 17249 weight 1.00000E+00 volume 2.19334E+05 ppm1 5.273 ppm2 0.697 !2
ASSI {53} (( resid 24 and name HA )) (( resid 47 and name HZ2 )) 2.865 1.065 1.065 peak 17252 weight 1.00000E+00 volume 5.30649E+05 ppm1 5.270 ppm2 6.940
ASSI {54} (( resid 24 and name HA )) ( resid 8 and name HG2#) 3.665 1.865 1.865 peak 17756 weight 1.00000E+00 volume 2.04262E+05 ppm1 -0.557 ppm2 5.305
ASSI {55} (( resid 7 and name HA )) (( resid 24 and name HA )) 3.01 1.21 1.21 peak 17817 weight 1.00000E+00 volume 3.40337E+05 ppm1 5.006 ppm2 5.308
ASSI {56} (( resid 25 and name HB1 )) (( resid 27 and name HA )) 3.216 1.516 3.206 peak 19135 weight 1.00000E+00 volume 1.82480E+05 ppm1 5.014 ppm2 3.243 !2
ASSI {57} (( resid 25 and name HA )) (( resid 47 and name HE3 )) 2.87 1.17 4.5 peak 19370 weight 1.00000E+00 volume 4.92729E+05 ppm1 4.932 ppm2 7.157 !2
ASSI {58} (( resid 26 and name HA )) (( resid 84 and name HE )) 2.979 1.279 2.189 peak 15210 weight 1.00000E+00 volume 3.51170E+05 ppm1 4.897 ppm2 6.610 !1
ASSI {59} (( resid 84 and name HA )) ( resid 26 and name HB# ) 2.885 1.085 1.085 peak 21692 weight 1.00000E+00 volume 4.94011E+05 ppm1 4.949 ppm2 2.874
ASSI {60} ( resid 28 and name HB# ) (( resid 53 and name HA )) 3.36 1.66 2.58 peak 10982 weight 1.00000E+00 volume 4.15846E+05 ppm1 1.382 ppm2 3.977 !1
ASSI {61} ( resid 28 and name HB# ) (( resid 31 and name HN )) 3.238 1.538 3.648 peak 10993 weight 1.00000E+00 volume 5.50477E+05 ppm1 1.381 ppm2 8.752 !1
ASSI {62} (( resid 53 and name HB2 )) (( resid 28 and name HA )) 3.41 1.71 3.22 peak 18423 weight 1.00000E+00 volume 1.26146E+05 ppm1 3.663 ppm2 2.187 !2
ASSI {63} ( resid 30 and name HD# ) (( resid 33 and name HA )) 3.309 1.609 2.399 peak 17109 weight 1.00000E+00 volume 2.74217E+05 ppm1 4.428 ppm2 6.835 !1
ASSI {64} ( resid 30 and name HD# ) (( resid 31 and name HA )) 3.316 1.515 1.515 peak 19034 weight 1.00000E+00 volume 3.08067E+05 ppm1 4.870 ppm2 6.880
ASSI {65} (( resid 30 and name HN )) (( resid 31 and name HA )) 2.915 1.215 1.815 peak 19038 weight 1.00000E+00 volume 4.30876E+05 ppm1 4.869 ppm2 8.660 !1
ASSI {66} ( resid 30 and name HE# ) (( resid 31 and name HA )) 3.372 1.672 2.292 peak 22546 weight 1.00000E+00 volume 2.77930E+05 ppm1 4.872 ppm2 6.410 !1
ASSI {67} (( resid 79 and name HA )) (( resid 31 and name HB1 )) 3.328 1.628 5.818 peak 13281 weight 1.00000E+00 volume 1.56239E+05 ppm1 3.082 ppm2 4.671 !2
ASSI {68} (( resid 52 and name HA )) (( resid 31 and name HB2 )) 3.208 1.508 3.358 peak 13282 weight 1.00000E+00 volume 2.06763E+05 ppm1 3.568 ppm2 4.662 !2
ASSI {69} (( resid 31 and name HB1 )) (( resid 32 and name HA )) 3.365 1.665 2.726 peak 18224 weight 1.00000E+00 volume 1.36020E+05 ppm1 3.658 ppm2 3.067 !1
ASSI {70} (( resid 81 and name HB1 )) (( resid 31 and name HA )) 2.759 1.059 4.169 peak 19327 weight 1.00000E+00 volume 7.68667E+05 ppm1 3.320 ppm2 4.830 !4
ASSI {71} (( resid 81 and name HB2 )) (( resid 31 and name HA )) 2.888 1.188 2.688 peak 19330 weight 1.00000E+00 volume 5.12166E+05 ppm1 2.984 ppm2 4.836 !2
ASSI {72} (( resid 31 and name HA )) (( resid 32 and name HA )) 3.244 1.444 1.444 peak 22396 weight 1.00000E+00 volume 1.66472E+05 ppm1 3.658 ppm2 4.826
ASSI {73} (( resid 33 and name HA )) (( resid 32 and name HA )) 3.361 1.561 1.561 peak 18227 weight 1.00000E+00 volume 1.38327E+05 ppm1 3.665 ppm2 4.459
ASSI {74} (( resid 37 and name HA )) (( resid 36 and name HD2 )) 3.317 1.617 2.788 peak 12686 weight 1.00000E+00 volume 1.60381E+05 ppm1 3.127 ppm2 5.337 !2
ASSI {75} (( resid 37 and name HB2 )) (( resid 39 and name HA )) 3.146 1.446 4.926 peak 12788 weight 1.00000E+00 volume 2.38363E+05 ppm1 5.013 ppm2 2.732 !3
ASSI {76} (( resid 37 and name HA )) ( resid 40 and name HD1#) 3.973 2.273 3.013 peak 16320 weight 1.00000E+00 volume 1.06654E+05 ppm1 5.316 ppm2 -0.564 !1
ASSI {77} (( resid 37 and name HN )) (( resid 79 and name HA )) 3.193 1.393 1.393 peak 20998 weight 1.00000E+00 volume 2.21688E+05 ppm1 4.710 ppm2 9.804
ASSI {78} (( resid 78 and name HA )) (( resid 38 and name HA )) 2.99 1.29 2.26 peak 15601 weight 1.00000E+00 volume 3.46211E+05 ppm1 4.622 ppm2 5.272 !2
ASSI {79} (( resid 67 and name HA )) (( resid 39 and name HA )) 2.884 1.184 2.184 peak 12776 weight 1.00000E+00 volume 4.90109E+05 ppm1 5.009 ppm2 5.135 !1
ASSI {80} ( resid 62 and name HD2#) (( resid 39 and name HA )) 3.869 2.169 2.829 peak 12805 weight 1.00000E+00 volume 1.30678E+05 ppm1 5.021 ppm2 -0.224 !1
ASSI {81} (( resid 73 and name HN )) (( resid 39 and name HA )) 3.171 1.471 4.362 peak 12810 weight 1.00000E+00 volume 2.07771E+05 ppm1 5.019 ppm2 7.249 !3
ASSI {82} (( resid 41 and name HA )) (( resid 40 and name HB )) 2.824 1.124 2.814 peak 11416 weight 1.00000E+00 volume 5.69804E+05 ppm1 4.999 ppm2 1.200 !2
ASSI {83} ( resid 40 and name HG2#) (( resid 9 and name HA )) 3.949 2.149 2.149 peak 14086 weight 1.00000E+00 volume 1.09140E+05 ppm1 4.626 ppm2 0.226
ASSI {84} (( resid 67 and name HA )) (( resid 40 and name HB )) 3.357 1.657 2.127 peak 14626 weight 1.00000E+00 volume 1.37371E+05 ppm1 1.187 ppm2 5.135 !1
ASSI {85} (( resid 40 and name HB )) (( resid 73 and name HN )) 2.987 1.287 4.268 peak 14632 weight 1.00000E+00 volume 3.83088E+05 ppm1 1.180 ppm2 7.239 !4
ASSI {86} ( resid 9 and name HG2#) (( resid 40 and name HA )) 3.708 2.008 2.588 peak 18173 weight 1.00000E+00 volume 1.70248E+05 ppm1 5.379 ppm2 0.569 !1
ASSI {87} (( resid 40 and name HA )) ( resid 8 and name HD1#) 4.016 2.216 2.216 peak 18175 weight 1.00000E+00 volume 1.01598E+05 ppm1 5.382 ppm2 -0.097
ASSI {88} ( resid 40 and name HD1#) (( resid 73 and name HN )) 3.226 1.526 3.215 peak 20944 weight 1.00000E+00 volume 5.79467E+05 ppm1 -0.589 ppm2 7.241 !2
ASSI {89} (( resid 41 and name HN )) (( resid 7 and name HG1 )) 3.337 1.637 5.567 peak 11143 weight 1.00000E+00 volume 1.47304E+05 ppm1 1.184 ppm2 8.999 !3
ASSI {90} (( resid 41 and name HA )) (( resid 66 and name HG2 )) 3.096 1.296 1.296 peak 11410 weight 1.00000E+00 volume 2.53941E+05 ppm1 4.997 ppm2 2.247
ASSI {91} (( resid 41 and name HA )) (( resid 44 and name HN )) 2.804 1.104 5.244 peak 11428 weight 1.00000E+00 volume 6.14195E+05 ppm1 4.995 ppm2 8.471 !2
ASSI {92} (( resid 42 and name HA )) (( resid 41 and name HG2 )) 3.473 1.773 3.213 peak 11810 weight 1.00000E+00 volume 1.28117E+05 ppm1 4.230 ppm2 1.265 !1
ASSI {93} (( resid 41 and name HD2 )) (( resid 66 and name HA )) 2.702 1.002 3.172 peak 13670 weight 1.00000E+00 volume 8.85075E+05 ppm1 1.453 ppm2 4.806 !2
ASSI {94} (( resid 41 and name HD1 )) (( resid 66 and name HA )) 2.838 1.138 3.348 peak 13671 weight 1.00000E+00 volume 5.90876E+05 ppm1 1.340 ppm2 4.804 !3
ASSI {95} (( resid 41 and name HE1 )) (( resid 66 and name HA )) 2.809 1.009 1.009 peak 14593 weight 1.00000E+00 volume 6.52330E+05 ppm1 1.946 ppm2 4.807
ASSI {96} (( resid 41 and name HE2 )) (( resid 66 and name HA )) 2.68 0.98 1.74 peak 14596 weight 1.00000E+00 volume 9.45079E+05 ppm1 1.689 ppm2 4.792 !1
ASSI {97} (( resid 41 and name HA )) (( resid 68 and name HD1 )) 3.178 1.478 3.707 peak 17096 weight 1.00000E+00 volume 2.12581E+05 ppm1 3.820 ppm2 4.961 !2
ASSI {98} (( resid 46 and name HA )) ( resid 42 and name HG2#) 3.24 1.44 1.44 peak 11630 weight 1.00000E+00 volume 5.64738E+05 ppm1 1.083 ppm2 4.866
ASSI {99} (( resid 42 and name HN )) (( resid 65 and name HA1 )) 3.203 1.503 2.173 peak 19655 weight 1.00000E+00 volume 2.00434E+05 ppm1 4.248 ppm2 9.301 !1
ASSI {100} (( resid 43 and name HA )) (( resid 65 and name HA2 )) 2.867 1.167 4.837 peak 15813 weight 1.00000E+00 volume 5.10015E+05 ppm1 4.485 ppm2 3.883 !3
ASSI {101} (( resid 43 and name HA )) (( resid 9 and name HB )) 3.343 1.643 4.363 peak 15816 weight 1.00000E+00 volume 1.46731E+05 ppm1 4.501 ppm2 3.495 !3
ASSI {102} (( resid 46 and name HB )) (( resid 46 and name HA )) 2.659 0.859 0.859 peak 13543 weight 1.00000E+00 volume 1.07107E+06 ppm1 3.641 ppm2 4.869
ASSI {103} (( resid 63 and name HA )) (( resid 46 and name HA )) 2.53 0.7295 0.7295 peak 20462 weight 1.00000E+00 volume 1.67390E+06 ppm1 5.061 ppm2 4.867
ASSI {104} (( resid 48 and name HA )) (( resid 47 and name HB1 )) 3.457 1.657 1.657 peak 12195 weight 1.00000E+00 volume 9.83931E+04 ppm1 2.933 ppm2 5.142
ASSI {105} (( resid 85 and name HA )) (( resid 47 and name HB1 )) 3.058 1.358 2.058 peak 12753 weight 1.00000E+00 volume 2.94536E+05 ppm1 3.211 ppm2 2.952 !1
ASSI {106} (( resid 85 and name HA )) (( resid 47 and name HB2 )) 3.333 1.633 2.973 peak 12755 weight 1.00000E+00 volume 1.41625E+05 ppm1 3.214 ppm2 2.690 !2
ASSI {107} (( resid 84 and name HA )) (( resid 48 and name HN )) 3.117 1.417 2.947 peak 14156 weight 1.00000E+00 volume 2.44772E+05 ppm1 4.951 ppm2 9.527 !2
ASSI {108} (( resid 48 and name HA )) (( resid 61 and name HA )) 2.779 1.079 1.609 peak 16092 weight 1.00000E+00 volume 6.82519E+05 ppm1 5.178 ppm2 5.007 !1
ASSI {109} (( resid 61 and name HB )) (( resid 48 and name HA )) 3.128 1.428 2.059 peak 19678 weight 1.00000E+00 volume 2.49356E+05 ppm1 2.058 ppm2 5.145 !1
ASSI {110} (( resid 49 and name HA )) (( resid 80 and name HA )) 3.212 1.512 3.182 peak 14559 weight 1.00000E+00 volume 2.02418E+05 ppm1 5.342 ppm2 5.014 !2
ASSI {111} (( resid 49 and name HA )) (( resid 51 and name HA )) 3.117 1.417 3.777 peak 16361 weight 1.00000E+00 volume 2.49805E+05 ppm1 4.750 ppm2 5.326 !2
ASSI {112} (( resid 62 and name HN )) ( resid 49 and name HG2#) 3.723 1.923 1.923 peak 16834 weight 1.00000E+00 volume 1.82189E+05 ppm1 0.833 ppm2 9.666
ASSI {113} (( resid 80 and name HA )) (( resid 50 and name HA )) 3.078 1.378 3.108 peak 13433 weight 1.00000E+00 volume 3.03026E+05 ppm1 5.595 ppm2 5.006 !2
ASSI {114} (( resid 83 and name HA )) (( resid 50 and name HB2 )) 3.0 1.3 2.15 peak 19712 weight 1.00000E+00 volume 3.38850E+05 ppm1 3.208 ppm2 6.465 !1
ASSI {115} (( resid 80 and name HB2 )) (( resid 51 and name HA )) 3.461 1.761 2.611 peak 12866 weight 1.00000E+00 volume 1.05082E+05 ppm1 1.320 ppm2 4.749 !1
ASSI {116} (( resid 51 and name HB2 )) (( resid 51 and name HA )) 3.015 1.315 2.345 peak 13855 weight 1.00000E+00 volume 3.36512E+05 ppm1 2.611 ppm2 4.768 !1
ASSI {117} (( resid 51 and name HB2 )) (( resid 80 and name HA )) 3.168 1.468 2.518 peak 13858 weight 1.00000E+00 volume 2.27354E+05 ppm1 2.618 ppm2 5.012 !2
ASSI {118} ( resid 80 and name HD1#) (( resid 51 and name HN )) 3.768 1.967 1.967 peak 14740 weight 1.00000E+00 volume 1.83388E+05 ppm1 1.176 ppm2 9.582
ASSI {119} ( resid 80 and name HD1#) (( resid 51 and name HA )) 3.255 1.455 1.455 peak 16375 weight 1.00000E+00 volume 5.62703E+05 ppm1 4.738 ppm2 1.168
ASSI {120} ( resid 58 and name HB# ) (( resid 51 and name HN )) 3.795 1.995 1.995 peak 20486 weight 1.00000E+00 volume 4.38326E+04 ppm1 2.913 ppm2 9.578
ASSI {121} (( resid 52 and name HB1 )) (( resid 53 and name HA )) 3.559 1.759 1.759 peak 14126 weight 1.00000E+00 volume 8.68432E+04 ppm1 1.232 ppm2 3.934
ASSI {122} (( resid 57 and name HA1 )) (( resid 56 and name HA )) 3.051 1.351 1.781 peak 12412 weight 1.00000E+00 volume 3.02074E+05 ppm1 3.675 ppm2 4.897 !1
ASSI {123} (( resid 57 and name HA2 )) (( resid 56 and name HA )) 3.006 1.306 1.786 peak 14168 weight 1.00000E+00 volume 3.51075E+05 ppm1 4.913 ppm2 4.274 !1
ASSI {124} ( resid 58 and name HB# ) (( resid 58 and name HA )) 2.707 0.907 0.907 peak 18431 weight 1.00000E+00 volume 8.66292E+05 ppm1 4.231 ppm2 2.894
ASSI {125} (( resid 73 and name HB1 )) (( resid 60 and name HA )) 3.095 1.395 6.145 peak 16267 weight 1.00000E+00 volume 2.60952E+05 ppm1 4.626 ppm2 2.536 !2
ASSI {126} (( resid 62 and name HG )) (( resid 60 and name HA )) 3.338 1.638 3.308 peak 17945 weight 1.00000E+00 volume 1.55749E+05 ppm1 1.115 ppm2 4.660 !2
ASSI {127} (( resid 60 and name HB2 )) (( resid 61 and name HA )) 3.183 1.483 2.663 peak 20817 weight 1.00000E+00 volume 2.07816E+05 ppm1 4.984 ppm2 3.248 !1
ASSI {128} ( resid 61 and name HD1#) (( resid 61 and name HA )) 2.881 1.081 1.081 peak 14917 weight 1.00000E+00 volume 1.55528E+06 ppm1 0.665 ppm2 5.001
ASSI {129} ( resid 61 and name HD1#) (( resid 61 and name HN )) 3.376 1.576 1.576 peak 14920 weight 1.00000E+00 volume 4.00550E+05 ppm1 0.662 ppm2 8.155
ASSI {130} (( resid 62 and name HN )) ( resid 61 and name HD1#) 3.329 1.529 1.529 peak 14922 weight 1.00000E+00 volume 4.51076E+05 ppm1 0.663 ppm2 9.616
ASSI {131} ( resid 61 and name HG2#) (( resid 61 and name HA )) 2.832 1.031 1.031 peak 16155 weight 1.00000E+00 volume 1.84978E+06 ppm1 0.675 ppm2 4.998
ASSI {132} ( resid 61 and name HG2#) (( resid 63 and name HA )) 2.958 1.158 1.158 peak 16156 weight 1.00000E+00 volume 1.21845E+06 ppm1 0.676 ppm2 5.082
ASSI {133} ( resid 62 and name HD1#) (( resid 67 and name HA )) 3.879 2.179 2.789 peak 14055 weight 1.00000E+00 volume 1.26382E+05 ppm1 5.161 ppm2 0.297 !1
ASSI {134} ( resid 62 and name HD2#) (( resid 70 and name HA )) 4.05 2.35 2.969 peak 18063 weight 1.00000E+00 volume 9.33369E+04 ppm1 1.197 ppm2 -0.265 !1
ASSI {135} (( resid 62 and name HA )) (( resid 73 and name HB1 )) 3.136 1.436 3.096 peak 18906 weight 1.00000E+00 volume 2.23610E+05 ppm1 5.052 ppm2 2.542 !1
ASSI {136} ( resid 62 and name HD1#) (( resid 66 and name HN )) 4.009 2.309 4.019 peak 19849 weight 1.00000E+00 volume 9.51517E+04 ppm1 0.285 ppm2 8.299 !2
ASSI {137} (( resid 63 and name HA )) (( resid 63 and name HD2 )) 2.918 1.218 1.918 peak 20464 weight 1.00000E+00 volume 4.38548E+05 ppm1 5.058 ppm2 4.175 !1
ASSI {138} ( resid 67 and name HD# ) (( resid 64 and name HA )) 3.675 1.975 2.894 peak 22837 weight 1.00000E+00 volume 1.31487E+05 ppm1 4.008 ppm2 7.012 !1
ASSI {139} (( resid 66 and name HA )) (( resid 67 and name HB1 )) 3.161 1.461 3.501 peak 17058 weight 1.00000E+00 volume 2.13814E+05 ppm1 3.808 ppm2 4.807 !2
ASSI {140} (( resid 66 and name HA )) (( resid 68 and name HD2 )) 3.075 1.375 3.326 peak 18879 weight 1.00000E+00 volume 2.91127E+05 ppm1 4.834 ppm2 3.949 !2
ASSI {141} (( resid 67 and name HA )) (( resid 68 and name HA )) 3.002 1.302 1.792 peak 19593 weight 1.00000E+00 volume 3.49692E+05 ppm1 3.679 ppm2 5.131 !1
ASSI {142} (( resid 67 and name HA )) (( resid 73 and name HA )) 2.835 1.135 4.704 peak 20183 weight 1.00000E+00 volume 5.75177E+05 ppm1 5.315 ppm2 5.149 !4
ASSI {143} (( resid 67 and name HB2 )) (( resid 73 and name HA )) 2.654 0.954 4.964 peak 20189 weight 1.00000E+00 volume 9.81767E+05 ppm1 5.318 ppm2 3.260 !4
ASSI {144} ( resid 67 and name HD# ) (( resid 73 and name HA )) 2.945 1.245 1.845 peak 20207 weight 1.00000E+00 volume 7.90835E+05 ppm1 5.318 ppm2 7.029 !1
ASSI {145} (( resid 69 and name HG1 )) (( resid 68 and name HA )) 3.373 1.573 1.573 peak 18145 weight 1.00000E+00 volume 1.27558E+05 ppm1 2.070 ppm2 3.650
ASSI {146} (( resid 68 and name HA )) (( resid 69 and name HA )) 3.393 1.593 1.593 peak 20130 weight 1.00000E+00 volume 1.27091E+05 ppm1 5.367 ppm2 3.666
ASSI {147} (( resid 71 and name HA )) (( resid 70 and name HB1 )) 3.218 1.518 3.168 peak 15913 weight 1.00000E+00 volume 1.94967E+05 ppm1 3.817 ppm2 2.267 !2
ASSI {148} (( resid 70 and name HA )) ( resid 72 and name HG# ) 3.056 1.356 3.516 peak 16912 weight 1.00000E+00 volume 2.73885E+05 ppm1 1.885 ppm2 1.218 !2
ASSI {149} (( resid 70 and name HA )) ( resid 72 and name HD# ) 3.088 1.388 3.398 peak 17188 weight 1.00000E+00 volume 2.69788E+05 ppm1 3.419 ppm2 1.214 !1
ASSI {150} (( resid 70 and name HA )) (( resid 73 and name HE1 )) 3.418 1.718 2.668 peak 18092 weight 1.00000E+00 volume 1.19641E+05 ppm1 1.180 ppm2 9.941 !1
ASSI {151} (( resid 72 and name HA )) (( resid 71 and name HE21)) 2.739 1.039 4.529 peak 10876 weight 1.00000E+00 volume 7.73492E+05 ppm1 4.378 ppm2 7.203 !4
ASSI {152} (( resid 74 and name HA )) (( resid 71 and name HG2 )) 3.196 1.496 4.636 peak 17848 weight 1.00000E+00 volume 1.96760E+05 ppm1 2.101 ppm2 4.026 !4
ASSI {153} (( resid 71 and name HB1 )) (( resid 74 and name HA )) 2.958 1.258 3.418 peak 19227 weight 1.00000E+00 volume 3.91071E+05 ppm1 1.817 ppm2 4.036 !3
ASSI {154} (( resid 71 and name HB2 )) (( resid 73 and name HA )) 3.099 1.399 5.12 peak 20198 weight 1.00000E+00 volume 2.50297E+05 ppm1 5.317 ppm2 1.707 !3
ASSI {155} ( resid 72 and name HD# ) (( resid 74 and name HA )) 2.908 1.208 5.038 peak 17193 weight 1.00000E+00 volume 4.65274E+05 ppm1 3.422 ppm2 3.983 !4
ASSI {156} (( resid 74 and name HA )) (( resid 73 and name HA )) 3.125 1.425 1.975 peak 20187 weight 1.00000E+00 volume 2.37761E+05 ppm1 5.320 ppm2 4.037 !1
ASSI {157} (( resid 74 and name HB2 )) (( resid 73 and name HA )) 3.093 1.393 1.852 peak 20192 weight 1.00000E+00 volume 2.62576E+05 ppm1 5.313 ppm2 2.776 !1
ASSI {158} (( resid 73 and name HA )) (( resid 73 and name HD1 )) 3.23 1.53 1.99 peak 20204 weight 1.00000E+00 volume 1.92164E+05 ppm1 5.317 ppm2 6.048 !1
ASSI {159} (( resid 75 and name HA1 )) (( resid 74 and name HA )) 3.605 1.805 1.805 peak 13560 weight 1.00000E+00 volume 7.42063E+04 ppm1 2.864 ppm2 4.042
ASSI {160} (( resid 77 and name HA )) (( resid 76 and name HB1 )) 3.461 1.761 2.901 peak 20334 weight 1.00000E+00 volume 1.03784E+05 ppm1 1.282 ppm2 3.627 !1
ASSI {161} (( resid 76 and name HA )) ( resid 76 and name HD2#) 3.056 1.256 1.256 peak 20775 weight 1.00000E+00 volume 9.50577E+05 ppm1 4.312 ppm2 0.574
ASSI {162} (( resid 79 and name HB1 )) (( resid 80 and name HN )) 2.916 1.216 1.676 peak 13082 weight 1.00000E+00 volume 4.47042E+05 ppm1 1.816 ppm2 7.163 !1
ASSI {163} ( resid 79 and name HG# ) (( resid 80 and name HN )) 2.732 1.032 1.583 peak 15403 weight 1.00000E+00 volume 7.93899E+05 ppm1 1.617 ppm2 7.164 !1
ASSI {164} (( resid 79 and name HB1 )) (( resid 79 and name HA )) 2.546 0.7465 0.7465 peak 20994 weight 1.00000E+00 volume 1.53405E+06 ppm1 4.700 ppm2 1.840
ASSI {165} (( resid 83 and name HB1 )) (( resid 83 and name HN )) 3.418 1.618 1.618 peak 10971 weight 1.00000E+00 volume 1.12705E+05 ppm1 3.607 ppm2 9.702
ASSI {166} ( resid 84 and name HG# ) (( resid 83 and name HA )) 2.863 1.063 1.063 peak 13017 weight 1.00000E+00 volume 5.19253E+05 ppm1 1.322 ppm2 6.451
ASSI {167} (( resid 84 and name HA )) ( resid 85 and name HB# ) 3.352 1.552 1.552 peak 14163 weight 1.00000E+00 volume 4.19090E+05 ppm1 4.952 ppm2 0.142
ASSI {168} (( resid 84 and name HA )) ( resid 84 and name HD# ) 2.721 1.021 1.801 peak 21693 weight 1.00000E+00 volume 7.90075E+05 ppm1 4.948 ppm2 2.354 !1
ASSI {169} ( resid 85 and name HB# ) (( resid 87 and name HA )) 3.821 2.021 2.021 peak 20812 weight 1.00000E+00 volume 1.35860E+05 ppm1 4.671 ppm2 0.113
ASSI {170} (( resid 86 and name HB )) (( resid 87 and name HA )) 3.08 1.38 2.2 peak 18563 weight 1.00000E+00 volume 2.71747E+05 ppm1 1.548 ppm2 4.641 !1
ASSI {171} ( resid 87 and name HB# ) (( resid 86 and name HA )) 2.775 1.075 2.005 peak 19568 weight 1.00000E+00 volume 7.28984E+05 ppm1 3.669 ppm2 3.054 !1
ASSI {172} ( resid 87 and name HB# ) (( resid 87 and name HA )) 2.327 0.527 0.527 peak 20807 weight 1.00000E+00 volume 3.69292E+06 ppm1 4.662 ppm2 3.054
ASSI {173} (( resid 89 and name HD2 )) (( resid 90 and name HA )) 3.06 1.36 3.2 peak 20052 weight 1.00000E+00 volume 2.94700E+05 ppm1 3.676 ppm2 4.343 !2
ASSI {174} (( resid 89 and name HD1 )) (( resid 90 and name HA )) 3.096 1.396 4.456 peak 20053 weight 1.00000E+00 volume 2.86550E+05 ppm1 3.615 ppm2 4.341 !3
ASSI {175} (( resid 89 and name HA )) (( resid 90 and name HA )) 2.399 0.699 2.009 peak 20247 weight 1.00000E+00 volume 2.66779E+06 ppm1 4.522 ppm2 4.391 !1
ASSI {176} (( resid 89 and name HB2 )) (( resid 92 and name HN )) 3.183 1.483 2.552 peak 21832 weight 1.00000E+00 volume 2.07789E+05 ppm1 2.265 ppm2 8.034 !2
ASSI {177} (( resid 91 and name HA2 )) (( resid 90 and name HA )) 2.67 0.97 1.97 peak 20118 weight 1.00000E+00 volume 1.03547E+06 ppm1 4.160 ppm2 4.344 !1
ASSI {178} (( resid 91 and name HA1 )) (( resid 90 and name HA )) 2.693 0.993 2.803 peak 20119 weight 1.00000E+00 volume 1.01848E+06 ppm1 3.878 ppm2 4.354 !2
ASSI {179} (( resid 92 and name HN )) (( resid 90 and name HA )) 3.023 1.323 2.173 peak 21064 weight 1.00000E+00 volume 3.25876E+05 ppm1 4.374 ppm2 8.047 !1
ASSI {180} (( resid 91 and name HA1 )) (( resid 92 and name HN )) 2.622 0.8215 0.8215 peak 20122 weight 1.00000E+00 volume 1.14306E+06 ppm1 3.888 ppm2 8.056
ASSI {181} (( resid 91 and name HA2 )) (( resid 92 and name HN )) 2.932 1.132 1.132 peak 20123 weight 1.00000E+00 volume 4.15516E+05 ppm1 4.162 ppm2 8.061
ASSI {182} (( resid 92 and name HA2 )) (( resid 92 and name HN )) 2.623 0.8225 0.8225 peak 16201 weight 1.00000E+00 volume 1.12298E+06 ppm1 3.941 ppm2 8.040
ASSI {183} (( resid 92 and name HA1 )) (( resid 92 and name HN )) 2.624 0.8245 0.8245 peak 22056 weight 1.00000E+00 volume 1.11366E+06 ppm1 3.888 ppm2 8.036
ASSI {184} (( resid 93 and name HA )) (( resid 93 and name HG2 )) 2.484 0.784 1.714 peak 15041 weight 1.00000E+00 volume 1.93046E+06 ppm1 4.480 ppm2 2.211 !1
ASSI {185} (( resid 95 and name HA )) ( resid 93 and name HG# ) 3.099 1.399 2.949 peak 17997 weight 1.00000E+00 volume 2.62836E+05 ppm1 5.010 ppm2 2.262 !1
ASSI {186} (( resid 95 and name HA )) (( resid 93 and name HE21)) 3.16 1.46 2.04 peak 18010 weight 1.00000E+00 volume 2.16365E+05 ppm1 5.005 ppm2 7.545 !1
ASSI {187} (( resid 93 and name HN )) (( resid 94 and name HA )) 3.434 1.734 2.225 peak 22766 weight 1.00000E+00 volume 1.30859E+05 ppm1 4.505 ppm2 7.800 !1
ASSI {188} ( resid 94 and name HE# ) (( resid 94 and name HA )) 3.326 1.526 1.526 peak 20457 weight 1.00000E+00 volume 2.86671E+05 ppm1 4.501 ppm2 6.848
ASSI {189} (( resid 95 and name HE2 )) (( resid 96 and name HA )) 3.151 1.451 3.991 peak 13721 weight 1.00000E+00 volume 2.20462E+05 ppm1 4.497 ppm2 2.893 !3
ASSI {190} (( resid 96 and name HG12)) (( resid 96 and name HA )) 3.437 1.737 2.647 peak 11451 weight 1.00000E+00 volume 1.17103E+05 ppm1 0.919 ppm2 4.486 !1
ASSI {191} (( resid 97 and name HB1 )) (( resid 98 and name HA )) 3.014 1.314 1.745 peak 12909 weight 1.00000E+00 volume 3.27385E+05 ppm1 1.510 ppm2 4.787 !1
ASSI {192} (( resid 97 and name HA )) ( resid 98 and name HD1#) 3.956 2.156 2.156 peak 18115 weight 1.00000E+00 volume 1.18186E+05 ppm1 0.304 ppm2 5.130
ASSI {193} ( resid 98 and name HG2#) (( resid 97 and name HA )) 3.378 1.678 2.208 peak 20552 weight 1.00000E+00 volume 4.20568E+05 ppm1 0.415 ppm2 5.127 !1
ASSI {194} (( resid 98 and name HG11)) (( resid 97 and name HA )) 3.2 1.4 1.4 peak 21670 weight 1.00000E+00 volume 1.98839E+05 ppm1 0.714 ppm2 5.155
ASSI {195} (( resid 98 and name HG11)) (( resid 98 and name HA )) 3.239 1.439 1.439 peak 14006 weight 1.00000E+00 volume 1.66801E+05 ppm1 0.717 ppm2 4.789
ASSI {196} (( resid 98 and name HB )) (( resid 98 and name HA )) 2.648 0.848 0.848 peak 21144 weight 1.00000E+00 volume 1.04608E+06 ppm1 1.694 ppm2 4.783
ASSI {197} (( resid 99 and name HA )) ( resid 99 and name HB# ) 2.583 0.7825 0.7825 peak 20387 weight 1.00000E+00 volume 1.35725E+06 ppm1 5.496 ppm2 3.402
ASSI {198} (( resid 100 and name HA )) ( resid 99 and name HB# ) 3.296 1.496 1.496 peak 11783 weight 1.00000E+00 volume 1.40209E+05 ppm1 4.362 ppm2 3.404
ASSI {199} (( resid 100 and name HA )) (( resid 107 and name HG2 )) 2.804 1.104 1.815 peak 11788 weight 1.00000E+00 volume 6.22696E+05 ppm1 4.351 ppm2 1.833 !1
OR {199} (( resid 100 and name HA )) (( resid 107 and name HB1 ))
ASSI {200} (( resid 100 and name HA )) (( resid 128 and name HB2 )) 3.134 1.434 2.024 peak 13388 weight 1.00000E+00 volume 2.54902E+05 ppm1 3.151 ppm2 4.332 !1
ASSI {201} (( resid 100 and name HA )) (( resid 100 and name HG2 )) 2.654 0.854 0.854 peak 14855 weight 1.00000E+00 volume 1.03138E+06 ppm1 2.344 ppm2 4.336
ASSI {202} (( resid 124 and name HA )) (( resid 100 and name HB1 )) 3.181 1.481 3.481 peak 17405 weight 1.00000E+00 volume 1.97815E+05 ppm1 2.310 ppm2 4.831 !2
ASSI {203} (( resid 124 and name HA )) (( resid 100 and name HB2 )) 2.929 1.229 2.179 peak 17406 weight 1.00000E+00 volume 3.90700E+05 ppm1 2.451 ppm2 4.839 !1
ASSI {204} (( resid 99 and name HA )) (( resid 100 and name HB1 )) 3.072 1.372 1.822 peak 17408 weight 1.00000E+00 volume 2.91417E+05 ppm1 2.311 ppm2 5.467 !1
ASSI {205} (( resid 104 and name HA )) (( resid 100 and name HB1 )) 3.371 1.671 5.291 peak 20613 weight 1.00000E+00 volume 1.33073E+05 ppm1 2.575 ppm2 2.287 !3
ASSI {206} (( resid 101 and name HA )) (( resid 126 and name HB2 )) 2.84 1.14 3.9 peak 15798 weight 1.00000E+00 volume 5.35135E+05 ppm1 4.495 ppm2 2.142 !3
ASSI {207} (( resid 101 and name HG1 )) (( resid 99 and name HA )) 3.09 1.39 3.02 peak 20396 weight 1.00000E+00 volume 2.60238E+05 ppm1 5.491 ppm2 1.207 !2
ASSI {208} (( resid 102 and name HA2 )) (( resid 128 and name HA )) 3.11 1.31 1.31 peak 14989 weight 1.00000E+00 volume 2.50175E+05 ppm1 3.780 ppm2 4.707
ASSI {209} (( resid 102 and name HA1 )) (( resid 128 and name HA )) 3.03 1.33 1.841 peak 14990 weight 1.00000E+00 volume 2.87361E+05 ppm1 3.847 ppm2 4.709 !1
ASSI {210} (( resid 102 and name HA1 )) (( resid 99 and name HN )) 2.618 0.918 5.338 peak 14999 weight 1.00000E+00 volume 1.12797E+06 ppm1 3.843 ppm2 8.055 !2
ASSI {211} (( resid 103 and name HA )) (( resid 105 and name HB2 )) 2.977 1.277 3.617 peak 13239 weight 1.00000E+00 volume 3.76309E+05 ppm1 3.748 ppm2 3.110 !3
ASSI {212} (( resid 129 and name HA )) (( resid 104 and name HB2 )) 3.245 1.545 5.016 peak 13194 weight 1.00000E+00 volume 1.79902E+05 ppm1 2.069 ppm2 4.654 !3
ASSI {213} (( resid 104 and name HB2 )) (( resid 104 and name HN )) 3.184 1.384 1.384 peak 13209 weight 1.00000E+00 volume 2.01819E+05 ppm1 2.073 ppm2 7.935
ASSI {214} ( resid 104 and name HE# ) (( resid 157 and name HA )) 3.358 1.658 2.058 peak 14695 weight 1.00000E+00 volume 2.61050E+05 ppm1 4.641 ppm2 7.192 !1
ASSI {215} ( resid 104 and name HE# ) (( resid 158 and name HA )) 3.248 1.548 2.229 peak 19697 weight 1.00000E+00 volume 3.67431E+05 ppm1 3.378 ppm2 7.208 !1
ASSI {216} (( resid 104 and name HB1 )) (( resid 104 and name HA )) 2.776 0.9755 0.9755 peak 20599 weight 1.00000E+00 volume 7.04354E+05 ppm1 2.574 ppm2 2.947
ASSI {217} (( resid 104 and name HB2 )) (( resid 104 and name HA )) 2.771 0.971 0.971 peak 20614 weight 1.00000E+00 volume 6.99850E+05 ppm1 2.571 ppm2 2.064
ASSI {218} ( resid 104 and name HD# ) (( resid 104 and name HA )) 2.829 1.029 1.029 peak 22825 weight 1.00000E+00 volume 1.19215E+06 ppm1 2.568 ppm2 6.583
ASSI {219} (( resid 104 and name HA )) (( resid 104 and name HZ )) 3.202 1.502 2.861 peak 22826 weight 1.00000E+00 volume 1.99449E+05 ppm1 2.571 ppm2 6.852 !1
ASSI {220} (( resid 104 and name HA )) ( resid 104 and name HE# ) 3.192 1.392 1.392 peak 22827 weight 1.00000E+00 volume 4.23087E+05 ppm1 2.570 ppm2 7.197
ASSI {221} (( resid 107 and name HA )) (( resid 124 and name HG2 )) 3.296 1.596 4.156 peak 14704 weight 1.00000E+00 volume 1.58496E+05 ppm1 3.872 ppm2 2.536 !2
ASSI {222} (( resid 108 and name HG2 )) (( resid 107 and name HA )) 2.998 1.298 4.558 peak 14711 weight 1.00000E+00 volume 3.53028E+05 ppm1 3.871 ppm2 1.373 !3
ASSI {223} (( resid 107 and name HA )) (( resid 107 and name HN )) 2.979 1.179 1.179 peak 14721 weight 1.00000E+00 volume 3.62923E+05 ppm1 3.867 ppm2 8.737
ASSI {224} (( resid 99 and name HA )) (( resid 107 and name HG1 )) 3.319 1.619 2.338 peak 17572 weight 1.00000E+00 volume 1.58263E+05 ppm1 2.362 ppm2 5.469 !1
ASSI {225} ( resid 108 and name HE# ) (( resid 97 and name HA )) 3.39 1.69 2.4 peak 12140 weight 1.00000E+00 volume 3.76193E+05 ppm1 5.152 ppm2 1.813 !1
ASSI {226} (( resid 109 and name HA )) (( resid 108 and name HA )) 2.783 1.083 1.773 peak 15139 weight 1.00000E+00 volume 6.37546E+05 ppm1 4.592 ppm2 4.928 !1
ASSI {227} ( resid 108 and name HE# ) (( resid 108 and name HN )) 3.28 1.48 1.48 peak 15891 weight 1.00000E+00 volume 5.22346E+05 ppm1 1.785 ppm2 7.717
ASSI {228} (( resid 108 and name HG1 )) (( resid 98 and name HA )) 3.096 1.396 2.896 peak 16074 weight 1.00000E+00 volume 2.68102E+05 ppm1 1.457 ppm2 4.769 !2
ASSI {229} (( resid 108 and name HG2 )) (( resid 98 and name HA )) 3.343 1.643 3.553 peak 16075 weight 1.00000E+00 volume 1.40751E+05 ppm1 1.408 ppm2 4.770 !3
ASSI {230} (( resid 109 and name HA )) (( resid 111 and name HB )) 2.669 0.969 3.149 peak 14939 weight 1.00000E+00 volume 9.43025E+05 ppm1 4.589 ppm2 4.417 !1
ASSI {231} (( resid 109 and name HA )) ( resid 98 and name HD1#) 3.68 1.88 1.88 peak 14961 weight 1.00000E+00 volume 1.92037E+05 ppm1 4.592 ppm2 0.271
ASSI {232} (( resid 109 and name HA )) (( resid 110 and name HA )) 3.147 1.347 1.347 peak 14964 weight 1.00000E+00 volume 2.31282E+05 ppm1 4.597 ppm2 5.439
ASSI {233} (( resid 109 and name HA )) (( resid 97 and name HG1 )) 3.012 1.312 3.752 peak 15151 weight 1.00000E+00 volume 3.27868E+05 ppm1 4.587 ppm2 2.232 !2
ASSI {234} (( resid 111 and name HA )) (( resid 109 and name HB1 )) 2.979 1.279 4.839 peak 20015 weight 1.00000E+00 volume 3.43715E+05 ppm1 2.604 ppm2 5.255 !3
ASSI {235} (( resid 111 and name HA )) (( resid 110 and name HA )) 3.032 1.332 1.642 peak 16278 weight 1.00000E+00 volume 3.13354E+05 ppm1 5.234 ppm2 5.423 !1
ASSI {236} (( resid 95 and name HD1 )) (( resid 111 and name HA )) 3.213 1.513 1.943 peak 16287 weight 1.00000E+00 volume 1.96515E+05 ppm1 5.239 ppm2 1.661 !1
ASSI {237} ( resid 111 and name HG2#) (( resid 113 and name HN )) 3.22 1.42 1.42 peak 21023 weight 1.00000E+00 volume 6.13003E+05 ppm1 1.468 ppm2 8.422
ASSI {238} (( resid 95 and name HD1 )) (( resid 112 and name HA )) 2.977 1.177 1.177 peak 12248 weight 1.00000E+00 volume 4.09347E+05 ppm1 5.182 ppm2 1.663
ASSI {239} (( resid 112 and name HA )) ( resid 95 and name HG# ) 2.835 1.135 2.674 peak 12250 weight 1.00000E+00 volume 6.06661E+05 ppm1 5.184 ppm2 1.296 !2
ASSI {240} ( resid 175 and name HD# ) (( resid 113 and name HA )) 3.151 1.351 1.351 peak 12005 weight 1.00000E+00 volume 2.29567E+05 ppm1 2.807 ppm2 4.713
ASSI {241} (( resid 114 and name HB2 )) (( resid 113 and name HA )) 2.885 1.185 4.025 peak 17128 weight 1.00000E+00 volume 5.08451E+05 ppm1 4.737 ppm2 2.514 !3
ASSI {242} ( resid 94 and name HE# ) (( resid 113 and name HA )) 3.487 1.687 1.687 peak 17131 weight 1.00000E+00 volume 2.04223E+05 ppm1 4.734 ppm2 6.855
ASSI {243} (( resid 113 and name HA )) (( resid 113 and name HN )) 2.761 0.961 0.961 peak 17134 weight 1.00000E+00 volume 7.63379E+05 ppm1 4.739 ppm2 8.419
ASSI {244} (( resid 174 and name HD1 )) (( resid 114 and name HA )) 3.178 1.478 4.758 peak 16746 weight 1.00000E+00 volume 2.18826E+05 ppm1 2.166 ppm2 4.802 !3
ASSI {245} (( resid 173 and name HN )) (( resid 114 and name HB1 )) 2.868 1.168 3.848 peak 21261 weight 1.00000E+00 volume 5.15208E+05 ppm1 3.315 ppm2 8.921 !2
ASSI {246} (( resid 115 and name HN )) (( resid 115 and name HA )) 2.931 1.231 2.011 peak 14287 weight 1.00000E+00 volume 4.19222E+05 ppm1 4.946 ppm2 8.994 !1
ASSI {247} (( resid 116 and name HD2 )) (( resid 115 and name HA )) 2.542 0.7415 0.7415 peak 15303 weight 1.00000E+00 volume 1.57194E+06 ppm1 4.934 ppm2 3.463
ASSI {248} (( resid 116 and name HG2 )) (( resid 115 and name HA )) 2.627 0.927 2.048 peak 15308 weight 1.00000E+00 volume 1.10573E+06 ppm1 4.943 ppm2 2.027 !2
ASSI {249} ( resid 118 and name HD1#) (( resid 115 and name HA )) 3.405 1.705 3.515 peak 15315 weight 1.00000E+00 volume 3.54054E+05 ppm1 4.938 ppm2 0.669 !2
ASSI {250} ( resid 122 and name HD# ) (( resid 115 and name HA )) 3.333 1.633 3.583 peak 15316 weight 1.00000E+00 volume 2.82898E+05 ppm1 4.934 ppm2 6.589 !3
ASSI {251} (( resid 174 and name HB1 )) (( resid 115 and name HA )) 2.982 1.282 3.842 peak 15581 weight 1.00000E+00 volume 3.58404E+05 ppm1 1.733 ppm2 4.904 !2
ASSI {252} (( resid 172 and name HA )) (( resid 115 and name HB1 )) 3.592 1.792 1.792 peak 19476 weight 1.00000E+00 volume 7.54967E+04 ppm1 2.352 ppm2 4.586
ASSI {253} (( resid 116 and name HA )) (( resid 140 and name HB1 )) 3.319 1.619 3.929 peak 14520 weight 1.00000E+00 volume 1.41162E+05 ppm1 3.317 ppm2 3.925 !3
ASSI {254} (( resid 116 and name HD2 )) (( resid 144 and name HA )) 3.136 1.436 3.236 peak 15350 weight 1.00000E+00 volume 2.49224E+05 ppm1 3.470 ppm2 3.181 !2
ASSI {255} (( resid 116 and name HA )) (( resid 145 and name HB1 )) 3.095 1.395 2.855 peak 18628 weight 1.00000E+00 volume 2.77522E+05 ppm1 3.940 ppm2 2.943 !2
ASSI {256} (( resid 144 and name HB1 )) (( resid 116 and name HA )) 2.869 1.169 2.459 peak 18629 weight 1.00000E+00 volume 5.17755E+05 ppm1 3.945 ppm2 2.738 !2
ASSI {257} (( resid 116 and name HA )) (( resid 174 and name HG2 )) 3.252 1.552 2.522 peak 18635 weight 1.00000E+00 volume 1.75337E+05 ppm1 3.947 ppm2 1.319 !1
ASSI {258} (( resid 172 and name HA )) (( resid 116 and name HA )) 2.197 0.497 3.597 peak 18638 weight 1.00000E+00 volume 6.61821E+06 ppm1 3.948 ppm2 4.526 !3
ASSI {259} (( resid 116 and name HA )) (( resid 144 and name HD22)) 3.013 1.313 4.582 peak 18645 weight 1.00000E+00 volume 3.35450E+05 ppm1 3.947 ppm2 6.803 !3
ASSI {260} (( resid 116 and name HA )) ( resid 116 and name HB# ) 2.612 0.912 1.482 peak 21498 weight 1.00000E+00 volume 1.15937E+06 ppm1 1.930 ppm2 3.920 !1
ASSI {261} (( resid 143 and name HA )) (( resid 117 and name HB2 )) 3.045 1.345 3.725 peak 16421 weight 1.00000E+00 volume 3.01354E+05 ppm1 4.150 ppm2 3.546 !3
ASSI {262} (( resid 117 and name HB2 )) (( resid 144 and name HA )) 3.383 1.683 3.363 peak 16845 weight 1.00000E+00 volume 1.46412E+05 ppm1 3.523 ppm2 3.178 !2
ASSI {263} (( resid 172 and name HA )) ( resid 118 and name HD1#) 3.289 1.489 1.489 peak 10787 weight 1.00000E+00 volume 4.70198E+05 ppm1 4.563 ppm2 0.669
ASSI {264} (( resid 118 and name HB )) (( resid 172 and name HN )) 3.348 1.547 1.547 peak 14467 weight 1.00000E+00 volume 1.37047E+05 ppm1 1.791 ppm2 8.391
ASSI {265} ( resid 118 and name HD1#) (( resid 127 and name HA )) 3.611 1.811 1.811 peak 16541 weight 1.00000E+00 volume 2.37241E+05 ppm1 4.422 ppm2 0.672
ASSI {266} (( resid 119 and name HA )) ( resid 118 and name HG2#) 3.497 1.697 1.697 peak 16595 weight 1.00000E+00 volume 3.02004E+05 ppm1 4.262 ppm2 1.008
ASSI {267} ( resid 118 and name HD1#) (( resid 171 and name HN )) 3.588 1.788 1.788 peak 17922 weight 1.00000E+00 volume 2.41231E+05 ppm1 0.636 ppm2 8.509
ASSI {268} ( resid 118 and name HD1#) (( resid 126 and name HA )) 3.504 1.804 2.384 peak 18464 weight 1.00000E+00 volume 2.76816E+05 ppm1 4.919 ppm2 0.674 !1
ASSI {269} (( resid 118 and name HA )) (( resid 119 and name HA )) 2.895 1.195 1.935 peak 21098 weight 1.00000E+00 volume 4.61054E+05 ppm1 3.958 ppm2 4.291 !1
ASSI {270} (( resid 118 and name HA )) (( resid 120 and name HN )) 3.465 1.665 1.665 peak 21118 weight 1.00000E+00 volume 1.02697E+05 ppm1 3.982 ppm2 7.643
ASSI {271} (( resid 120 and name HA )) (( resid 119 and name HG2 )) 3.263 1.463 1.463 peak 13674 weight 1.00000E+00 volume 1.75301E+05 ppm1 3.876 ppm2 2.628
ASSI {272} (( resid 125 and name HN )) ( resid 119 and name HE# ) 3.322 1.622 2.072 peak 14272 weight 1.00000E+00 volume 5.30862E+05 ppm1 1.947 ppm2 8.904 !1
ASSI {273} (( resid 125 and name HA )) (( resid 119 and name HB2 )) 2.612 0.812 0.812 peak 16126 weight 1.00000E+00 volume 1.15405E+06 ppm1 1.916 ppm2 4.412
ASSI {274} (( resid 119 and name HB2 )) (( resid 171 and name HN )) 2.746 1.046 6.186 peak 16133 weight 1.00000E+00 volume 7.34094E+05 ppm1 1.906 ppm2 8.504 !3
ASSI {275} (( resid 121 and name HB2 )) (( resid 122 and name HA )) 3.151 1.451 2.451 peak 16970 weight 1.00000E+00 volume 2.23735E+05 ppm1 4.371 ppm2 0.908 !1
ASSI {276} (( resid 121 and name HG1 )) (( resid 123 and name HA )) 3.154 1.454 3.324 peak 21562 weight 1.00000E+00 volume 2.10001E+05 ppm1 1.532 ppm2 4.850 !1
ASSI {277} ( resid 124 and name HG# ) (( resid 123 and name HA )) 3.064 1.364 1.964 peak 18744 weight 1.00000E+00 volume 2.79538E+05 ppm1 4.827 ppm2 2.568 !1
ASSI {278} (( resid 127 and name HA )) (( resid 124 and name HG2 )) 3.242 1.542 3.472 peak 16531 weight 1.00000E+00 volume 1.77267E+05 ppm1 4.417 ppm2 2.531 !2
ASSI {279} (( resid 125 and name HB2 )) (( resid 169 and name HA )) 2.958 1.258 2.818 peak 11250 weight 1.00000E+00 volume 3.95934E+05 ppm1 4.484 ppm2 1.946 !2
ASSI {280} (( resid 125 and name HN )) ( resid 126 and name HG# ) 3.17 1.47 2.25 peak 14351 weight 1.00000E+00 volume 2.96792E+05 ppm1 2.222 ppm2 8.877 !1
ASSI {281} (( resid 168 and name HD1 )) (( resid 126 and name HA )) 2.985 1.285 4.455 peak 18453 weight 1.00000E+00 volume 3.24098E+05 ppm1 4.918 ppm2 3.627 !3
ASSI {282} (( resid 126 and name HA )) (( resid 126 and name HB1 )) 2.643 0.843 0.843 peak 18455 weight 1.00000E+00 volume 1.06056E+06 ppm1 4.918 ppm2 1.968
ASSI {283} (( resid 127 and name HG11)) (( resid 99 and name HA )) 3.019 1.319 5.069 peak 20397 weight 1.00000E+00 volume 3.30590E+05 ppm1 5.491 ppm2 0.868 !3
ASSI {284} (( resid 128 and name HB2 )) (( resid 129 and name HN )) 3.034 1.234 1.234 peak 13399 weight 1.00000E+00 volume 3.20045E+05 ppm1 3.156 ppm2 8.022
ASSI {285} (( resid 128 and name HA )) (( resid 160 and name HG1 )) 2.796 1.096 1.546 peak 13423 weight 1.00000E+00 volume 6.41014E+05 ppm1 1.490 ppm2 4.757 !1
ASSI {286} (( resid 128 and name HA )) (( resid 168 and name HB1 )) 3.017 1.317 1.837 peak 18498 weight 1.00000E+00 volume 3.28915E+05 ppm1 1.226 ppm2 4.758 !1
ASSI {287} (( resid 129 and name HA )) (( resid 131 and name HA )) 2.951 1.251 4.241 peak 18523 weight 1.00000E+00 volume 3.98084E+05 ppm1 4.635 ppm2 5.219 !2
ASSI {288} (( resid 129 and name HA )) (( resid 163 and name HE3 )) 3.2 1.5 1.96 peak 18526 weight 1.00000E+00 volume 1.99958E+05 ppm1 4.630 ppm2 7.075 !1
ASSI {289} (( resid 130 and name HB1 )) (( resid 129 and name HN )) 3.328 1.628 2.078 peak 19919 weight 1.00000E+00 volume 1.40922E+05 ppm1 2.808 ppm2 8.036 !1
ASSI {290} (( resid 130 and name HB2 )) (( resid 98 and name HA )) 2.793 0.9935 0.9935 peak 13490 weight 1.00000E+00 volume 6.71328E+05 ppm1 3.045 ppm2 4.773
ASSI {291} (( resid 130 and name HA )) (( resid 97 and name HG2 )) 3.389 1.689 3.61 peak 13815 weight 1.00000E+00 volume 1.22687E+05 ppm1 5.817 ppm2 2.131 !2
ASSI {292} ( resid 98 and name HG2#) (( resid 130 and name HA )) 3.285 1.486 1.486 peak 20555 weight 1.00000E+00 volume 5.45018E+05 ppm1 0.412 ppm2 5.788
ASSI {293} ( resid 131 and name HG# ) (( resid 98 and name HA )) 3.252 1.552 2.492 peak 19026 weight 1.00000E+00 volume 1.67851E+05 ppm1 1.538 ppm2 4.784 !1
ASSI {294} (( resid 98 and name HA )) (( resid 131 and name HA )) 2.803 1.103 4.812 peak 19523 weight 1.00000E+00 volume 6.55871E+05 ppm1 4.746 ppm2 5.214 !3
ASSI {295} (( resid 131 and name HA )) (( resid 158 and name HA )) 3.354 1.654 4.284 peak 19694 weight 1.00000E+00 volume 1.32159E+05 ppm1 3.381 ppm2 5.218 !3
ASSI {296} ( resid 98 and name HG2#) (( resid 131 and name HA )) 3.555 1.855 4.445 peak 20553 weight 1.00000E+00 volume 2.64151E+05 ppm1 0.410 ppm2 5.225 !3
ASSI {297} (( resid 132 and name HA )) (( resid 97 and name HG1 )) 3.275 1.575 2.895 peak 16427 weight 1.00000E+00 volume 1.68925E+05 ppm1 4.160 ppm2 2.220 !1
ASSI {298} (( resid 133 and name HB1 )) (( resid 134 and name HA )) 2.523 0.823 3.273 peak 16270 weight 1.00000E+00 volume 1.64508E+06 ppm1 4.622 ppm2 1.691 !3
ASSI {299} (( resid 134 and name HB1 )) (( resid 136 and name HA )) 3.072 1.372 3.462 peak 13049 weight 1.00000E+00 volume 2.75322E+05 ppm1 1.886 ppm2 4.797 !2
ASSI {300} (( resid 134 and name HA )) ( resid 136 and name HG2#) 3.087 1.387 4.397 peak 16273 weight 1.00000E+00 volume 8.13694E+05 ppm1 4.618 ppm2 0.877 !2
ASSI {301} (( resid 137 and name HZ3 )) (( resid 134 and name HA )) 3.144 1.444 2.185 peak 16275 weight 1.00000E+00 volume 2.15288E+05 ppm1 4.621 ppm2 7.289 !1
OR {301} (( resid 137 and name HE3 )) (( resid 134 and name HA ))
ASSI {302} (( resid 135 and name HA1 )) (( resid 137 and name HA )) 3.302 1.602 4.072 peak 20872 weight 1.00000E+00 volume 1.52206E+05 ppm1 5.330 ppm2 3.222 !1
ASSI {303} (( resid 176 and name HB )) (( resid 135 and name HN )) 2.942 1.242 6.272 peak 22844 weight 1.00000E+00 volume 4.25535E+05 ppm1 1.644 ppm2 8.999 !3
ASSI {304} (( resid 137 and name HB1 )) (( resid 136 and name HA )) 3.268 1.568 2.408 peak 12302 weight 1.00000E+00 volume 1.63131E+05 ppm1 3.069 ppm2 4.799 !1
ASSI {305} (( resid 136 and name HB )) (( resid 136 and name HA )) 2.848 1.048 1.048 peak 16983 weight 1.00000E+00 volume 5.33841E+05 ppm1 1.801 ppm2 4.747
ASSI {306} (( resid 138 and name HG11)) (( resid 136 and name HA )) 2.763 1.063 3.842 peak 17331 weight 1.00000E+00 volume 7.17703E+05 ppm1 1.492 ppm2 4.774 !1
ASSI {307} (( resid 176 and name HB )) (( resid 136 and name HA )) 2.78 1.08 3.81 peak 22730 weight 1.00000E+00 volume 7.26215E+05 ppm1 1.640 ppm2 4.816 !3
ASSI {308} ( resid 94 and name HE# ) (( resid 137 and name HA )) 3.462 1.762 2.462 peak 20881 weight 1.00000E+00 volume 1.98509E+05 ppm1 5.313 ppm2 6.863 !1
ASSI {309} (( resid 138 and name HG11)) (( resid 138 and name HN )) 3.199 1.398 1.398 peak 10718 weight 1.00000E+00 volume 2.13586E+05 ppm1 1.485 ppm2 9.432
ASSI {310} (( resid 139 and name HA )) (( resid 138 and name HN )) 3.777 1.977 1.977 peak 18981 weight 1.00000E+00 volume 5.13119E+04 ppm1 5.478 ppm2 9.479
ASSI {311} ( resid 138 and name HG2#) (( resid 61 and name HN )) 3.54 1.74 1.74 peak 19888 weight 1.00000E+00 volume 2.75663E+05 ppm1 0.320 ppm2 8.151
ASSI {312} ( resid 138 and name HG2#) (( resid 150 and name HN )) 3.106 1.306 1.306 peak 19890 weight 1.00000E+00 volume 8.39198E+05 ppm1 0.319 ppm2 8.752
ASSI {313} ( resid 138 and name HG2#) (( resid 149 and name HA )) 3.784 1.984 1.984 peak 20643 weight 1.00000E+00 volume 1.59735E+05 ppm1 4.903 ppm2 0.349
ASSI {314} (( resid 46 and name HA )) ( resid 138 and name HD1#) 3.111 1.411 4.801 peak 20904 weight 1.00000E+00 volume 8.23500E+05 ppm1 0.785 ppm2 4.820 !3
ASSI {315} ( resid 138 and name HD1#) (( resid 61 and name HA )) 3.174 1.474 2.144 peak 20905 weight 1.00000E+00 volume 7.06171E+05 ppm1 0.788 ppm2 4.999 !1
ASSI {316} (( resid 139 and name HB2 )) (( resid 170 and name HA )) 3.402 1.702 4.493 peak 16011 weight 1.00000E+00 volume 1.23687E+05 ppm1 4.475 ppm2 2.995 !3
ASSI {317} (( resid 173 and name HB2 )) (( resid 139 and name HA )) 3.092 1.292 1.292 peak 18959 weight 1.00000E+00 volume 2.78100E+05 ppm1 5.476 ppm2 3.769
ASSI {318} (( resid 139 and name HB2 )) (( resid 139 and name HA )) 2.897 1.097 1.097 peak 18962 weight 1.00000E+00 volume 4.67329E+05 ppm1 5.476 ppm2 2.995
ASSI {319} (( resid 139 and name HA )) ( resid 139 and name HD# ) 2.913 1.113 1.113 peak 18976 weight 1.00000E+00 volume 9.04016E+05 ppm1 5.474 ppm2 6.157
ASSI {320} ( resid 140 and name HD# ) (( resid 139 and name HA )) 3.65 1.85 1.85 peak 18979 weight 1.00000E+00 volume 1.29887E+05 ppm1 5.482 ppm2 7.145
ASSI {321} (( resid 140 and name HB2 )) (( resid 174 and name HA )) 3.187 1.487 4.367 peak 14527 weight 1.00000E+00 volume 2.07622E+05 ppm1 3.588 ppm2 5.224 !3
ASSI {322} (( resid 170 and name HA )) (( resid 140 and name HN )) 3.364 1.664 3.064 peak 16033 weight 1.00000E+00 volume 1.27236E+05 ppm1 4.472 ppm2 8.929 !1
ASSI {323} (( resid 140 and name HB1 )) (( resid 146 and name HA )) 3.25 1.45 1.45 peak 17502 weight 1.00000E+00 volume 1.77700E+05 ppm1 4.869 ppm2 3.295
ASSI {324} (( resid 150 and name HB2 )) (( resid 140 and name HA )) 2.842 1.142 3.762 peak 18534 weight 1.00000E+00 volume 5.66920E+05 ppm1 5.769 ppm2 3.552 !1
ASSI {325} (( resid 149 and name HB1 )) (( resid 140 and name HA )) 3.196 1.496 2.206 peak 18539 weight 1.00000E+00 volume 1.98372E+05 ppm1 5.769 ppm2 1.777 !1
ASSI {326} (( resid 148 and name HA )) ( resid 140 and name HE# ) 3.959 2.259 2.969 peak 19509 weight 1.00000E+00 volume 6.87598E+04 ppm1 4.074 ppm2 6.664 !1
ASSI {327} (( resid 171 and name HG2 )) (( resid 141 and name HN )) 3.355 1.655 3.655 peak 12628 weight 1.00000E+00 volume 1.29664E+05 ppm1 2.321 ppm2 9.256 !2
ASSI {328} (( resid 141 and name HG1 )) (( resid 167 and name HA )) 3.264 1.564 5.205 peak 18038 weight 1.00000E+00 volume 1.70977E+05 ppm1 2.639 ppm2 4.950 !3
ASSI {329} (( resid 141 and name HG1 )) (( resid 141 and name HN )) 3.186 1.486 2.036 peak 18044 weight 1.00000E+00 volume 2.17412E+05 ppm1 2.646 ppm2 9.222 !1
ASSI {330} (( resid 142 and name HA )) ( resid 143 and name HD# ) 2.502 0.702 0.702 peak 20488 weight 1.00000E+00 volume 1.80436E+06 ppm1 4.988 ppm2 3.639
ASSI {331} (( resid 142 and name HA )) ( resid 143 and name HG# ) 2.91 1.11 1.11 peak 20491 weight 1.00000E+00 volume 4.57907E+05 ppm1 4.993 ppm2 2.018
ASSI {332} (( resid 143 and name HD1 )) (( resid 171 and name HA )) 2.967 1.267 3.917 peak 16520 weight 1.00000E+00 volume 3.68362E+05 ppm1 3.676 ppm2 4.720 !3
ASSI {333} (( resid 143 and name HA )) (( resid 144 and name HA )) 2.811 1.111 2.551 peak 17009 weight 1.00000E+00 volume 6.32011E+05 ppm1 3.153 ppm2 4.134 !2
ASSI {334} (( resid 144 and name HA )) (( resid 144 and name HD21)) 2.997 1.197 1.197 peak 17016 weight 1.00000E+00 volume 3.56178E+05 ppm1 3.165 ppm2 7.359
ASSI {335} ( resid 172 and name HB# ) (( resid 145 and name HA )) 3.316 1.616 2.075 peak 15449 weight 1.00000E+00 volume 1.50278E+05 ppm1 4.214 ppm2 2.790 !1
ASSI {336} (( resid 145 and name HA )) (( resid 174 and name HA )) 3.114 1.414 4.083 peak 15960 weight 1.00000E+00 volume 2.92848E+05 ppm1 2.810 ppm2 5.235 !2
ASSI {337} (( resid 148 and name HA )) (( resid 146 and name HA )) 3.193 1.493 3.903 peak 17501 weight 1.00000E+00 volume 2.14209E+05 ppm1 4.863 ppm2 4.047 !2
ASSI {338} (( resid 149 and name HG1 )) (( resid 146 and name HA )) 2.913 1.213 4.603 peak 17504 weight 1.00000E+00 volume 4.30203E+05 ppm1 4.873 ppm2 2.299 !4
ASSI {339} (( resid 148 and name HA )) (( resid 149 and name HB2 )) 3.203 1.503 3.023 peak 12101 weight 1.00000E+00 volume 2.00473E+05 ppm1 1.549 ppm2 4.057 !2
ASSI {340} (( resid 149 and name HG2 )) (( resid 148 and name HA )) 3.209 1.509 3.289 peak 12271 weight 1.00000E+00 volume 1.88681E+05 ppm1 2.493 ppm2 4.052 !2
ASSI {341} (( resid 165 and name HA )) (( resid 148 and name HD1 )) 3.177 1.477 4.147 peak 13981 weight 1.00000E+00 volume 2.19014E+05 ppm1 4.515 ppm2 3.232 !4
ASSI {342} (( resid 148 and name HA )) ( resid 76 and name HD2#) 3.623 1.923 2.893 peak 15099 weight 1.00000E+00 volume 2.26555E+05 ppm1 0.603 ppm2 4.105 !1
ASSI {343} (( resid 148 and name HB1 )) (( resid 58 and name HA )) 3.224 1.524 4.175 peak 18436 weight 1.00000E+00 volume 1.95330E+05 ppm1 4.216 ppm2 1.636 !4
ASSI {344} (( resid 148 and name HA )) ( resid 58 and name HD# ) 3.608 1.808 1.808 peak 19510 weight 1.00000E+00 volume 1.53612E+05 ppm1 4.078 ppm2 7.187
ASSI {345} (( resid 148 and name HA )) ( resid 58 and name HB# ) 3.356 1.656 2.586 peak 19516 weight 1.00000E+00 volume 1.46442E+05 ppm1 4.085 ppm2 2.945 !1
ASSI {346} (( resid 148 and name HG2 )) (( resid 148 and name HA )) 2.752 0.952 0.952 peak 22613 weight 1.00000E+00 volume 7.21343E+05 ppm1 1.804 ppm2 4.065
ASSI {347} (( resid 150 and name HB2 )) (( resid 163 and name HA )) 3.222 1.522 2.682 peak 14098 weight 1.00000E+00 volume 1.89636E+05 ppm1 5.328 ppm2 3.599 !1
ASSI {348} (( resid 150 and name HA )) (( resid 151 and name HN )) 2.664 0.864 0.864 peak 18197 weight 1.00000E+00 volume 9.33813E+05 ppm1 4.943 ppm2 8.241
ASSI {349} (( resid 61 and name HA )) ( resid 151 and name HD# ) 3.761 1.962 1.962 peak 10739 weight 1.00000E+00 volume 1.52566E+05 ppm1 0.757 ppm2 5.000
ASSI {350} ( resid 61 and name HD1#) (( resid 152 and name HN )) 3.872 2.172 3.412 peak 14923 weight 1.00000E+00 volume 1.38132E+05 ppm1 0.660 ppm2 9.357 !1
ASSI {351} (( resid 160 and name HA )) (( resid 159 and name HB2 )) 2.841 1.141 1.921 peak 16233 weight 1.00000E+00 volume 5.57965E+05 ppm1 1.944 ppm2 1.087 !1
ASSI {352} (( resid 159 and name HB1 )) (( resid 161 and name HN )) 3.023 1.223 1.223 peak 16257 weight 1.00000E+00 volume 3.22327E+05 ppm1 1.563 ppm2 7.155
ASSI {353} ( resid 161 and name HD1#) (( resid 160 and name HA )) 3.299 1.499 1.499 peak 12656 weight 1.00000E+00 volume 4.70396E+05 ppm1 1.062 ppm2 0.762
OR {353} (( resid 160 and name HA )) ( resid 161 and name HG2#)
ASSI {354} (( resid 160 and name HD2 )) (( resid 168 and name HA )) 3.024 1.324 3.634 peak 15929 weight 1.00000E+00 volume 3.19101E+05 ppm1 4.596 ppm2 4.069 !3
ASSI {355} (( resid 160 and name HA )) (( resid 161 and name HA )) 2.889 1.189 2.879 peak 18331 weight 1.00000E+00 volume 5.15023E+05 ppm1 4.192 ppm2 1.051 !2
ASSI {356} ( resid 161 and name HD1#) (( resid 164 and name HN )) 3.575 1.875 2.576 peak 13895 weight 1.00000E+00 volume 2.53799E+05 ppm1 0.731 ppm2 7.791 !1
ASSI {357} (( resid 161 and name HB )) (( resid 163 and name HA )) 3.119 1.419 5.229 peak 14103 weight 1.00000E+00 volume 2.37561E+05 ppm1 5.320 ppm2 1.695 !2
ASSI {358} (( resid 161 and name HG11)) (( resid 162 and name HA )) 2.975 1.275 3.715 peak 14956 weight 1.00000E+00 volume 3.73754E+05 ppm1 4.590 ppm2 1.224 !2
ASSI {359} ( resid 161 and name HG2#) (( resid 162 and name HN )) 2.917 1.117 1.117 peak 17217 weight 1.00000E+00 volume 1.40307E+06 ppm1 0.727 ppm2 8.126
ASSI {360} (( resid 167 and name HB1 )) (( resid 161 and name HN )) 3.357 1.657 5.027 peak 17494 weight 1.00000E+00 volume 1.40018E+05 ppm1 4.158 ppm2 7.206 !2
ASSI {361} (( resid 162 and name HB2 )) (( resid 163 and name HA )) 2.87 1.17 2.711 peak 14099 weight 1.00000E+00 volume 5.05070E+05 ppm1 5.328 ppm2 3.109 !1
ASSI {362} ( resid 170 and name HG1#) (( resid 163 and name HA )) 3.522 1.822 5.583 peak 14105 weight 1.00000E+00 volume 2.85507E+05 ppm1 5.326 ppm2 0.478 !2
ASSI {363} (( resid 163 and name HB1 )) (( resid 163 and name HN )) 3.465 1.665 1.665 peak 17648 weight 1.00000E+00 volume 1.05480E+05 ppm1 2.495 ppm2 7.570
ASSI {364} ( resid 168 and name HD# ) (( resid 169 and name HA )) 3.25 1.55 1.98 peak 11246 weight 1.00000E+00 volume 1.72641E+05 ppm1 4.482 ppm2 3.689 !1
ASSI {365} (( resid 168 and name HA )) (( resid 168 and name HG1 )) 2.8 1.1 1.56 peak 14477 weight 1.00000E+00 volume 5.96686E+05 ppm1 1.655 ppm2 4.602 !1
ASSI {366} (( resid 168 and name HA )) (( resid 168 and name HG2 )) 2.774 0.974 0.974 peak 21726 weight 1.00000E+00 volume 6.59771E+05 ppm1 1.698 ppm2 4.600
ASSI {367} ( resid 169 and name HB# ) (( resid 171 and name HA )) 3.066 1.366 3.585 peak 21479 weight 1.00000E+00 volume 9.50480E+05 ppm1 1.449 ppm2 4.789 !2
ASSI {368} (( resid 171 and name HG2 )) (( resid 171 and name HN )) 2.946 1.246 2.366 peak 12624 weight 1.00000E+00 volume 4.02745E+05 ppm1 2.333 ppm2 8.520 !2
ASSI {369} ( resid 172 and name HB# ) (( resid 171 and name HA )) 3.5 1.7 1.7 peak 15457 weight 1.00000E+00 volume 9.83164E+04 ppm1 4.220 ppm2 4.732
ASSI {370} (( resid 172 and name HA )) ( resid 173 and name HD# ) 3.535 1.735 1.735 peak 10802 weight 1.00000E+00 volume 1.71059E+05 ppm1 4.566 ppm2 6.965
ASSI {371} ( resid 172 and name HB# ) (( resid 174 and name HA )) 2.825 1.125 3.756 peak 15458 weight 1.00000E+00 volume 6.13510E+05 ppm1 4.214 ppm2 5.234 !2
ASSI {372} (( resid 173 and name HA )) (( resid 174 and name HA )) 3.378 1.678 2.378 peak 18251 weight 1.00000E+00 volume 1.25490E+05 ppm1 5.261 ppm2 6.389 !1
ASSI {373} ( resid 173 and name HD# ) (( resid 174 and name HA )) 3.256 1.456 1.456 peak 18253 weight 1.00000E+00 volume 3.52198E+05 ppm1 5.257 ppm2 6.954
ASSI {374} ( resid 175 and name HG# ) (( resid 174 and name HA )) 3.503 1.703 1.703 peak 12748 weight 1.00000E+00 volume 1.16076E+05 ppm1 0.557 ppm2 5.286
ASSI {375} (( resid 174 and name HG1 )) (( resid 174 and name HN )) 3.234 1.434 1.434 peak 14679 weight 1.00000E+00 volume 1.82267E+05 ppm1 1.544 ppm2 9.511
ASSI {376} (( resid 174 and name HB2 )) (( resid 174 and name HA )) 2.553 0.7525 0.7525 peak 18240 weight 1.00000E+00 volume 1.50461E+06 ppm1 5.258 ppm2 1.691
ASSI {377} (( resid 175 and name HB2 )) (( resid 174 and name HA )) 3.324 1.624 2.503 peak 18247 weight 1.00000E+00 volume 1.54552E+05 ppm1 5.259 ppm2 0.147 !1
ASSI {378} ( resid 86 and name HG2#) (( resid 176 and name HA )) 2.912 1.212 6.542 peak 12160 weight 1.00000E+00 volume 1.38372E+06 ppm1 4.053 ppm2 0.612 !4
ASSI {379} (( resid 176 and name HA )) (( resid 177 and name HA )) 2.689 0.989 1.959 peak 18321 weight 1.00000E+00 volume 8.37756E+05 ppm1 4.189 ppm2 4.024 !1
ASSI {380} (( resid 88 and name HA )) (( resid 178 and name HB1 )) 3.004 1.304 3.644 peak 19754 weight 1.00000E+00 volume 3.45746E+05 ppm1 4.538 ppm2 1.953 !3
!ASSI {381} (( resid 151 and name HG )) (( resid 136 and name HA )) 2.968 1.268 5.138 peak 22425 weight 1.00000E+00 volume 3.81306E+05 ppm1 1.359 ppm2 4.807 !6
!ASSI {382} (( resid 24 and name HA )) (( resid 43 and name HB2 )) 2.752 1.052 5.511 peak 17242 weight 1.00000E+00 volume 7.00459E+05 ppm1 5.276 ppm2 1.934 !4
!ASSI {383} (( resid 80 and name HB2 )) (( resid 10 and name HN )) 3.444 1.744 5.554 peak 12878 weight 1.00000E+00 volume 1.19298E+05 ppm1 1.327 ppm2 8.663 !3
!ASSI {384} (( resid 116 and name HD2 )) (( resid 113 and name HA )) 3.187 1.487 6.467 peak 17125 weight 1.00000E+00 volume 2.15147E+05 ppm1 4.740 ppm2 3.497 !4
!ASSI {385} (( resid 139 and name HB2 )) (( resid 168 and name HA )) 3.327 1.627 6.376 peak 15934 weight 1.00000E+00 volume 1.54046E+05 ppm1 4.591 ppm2 2.959 !3
!ASSI {386} (( resid 140 and name HB1 )) (( resid 174 and name HA )) 2.973 1.273 6.143 peak 14526 weight 1.00000E+00 volume 3.81167E+05 ppm1 3.306 ppm2 5.230 !3
!ASSI {387} (( resid 172 and name HA )) (( resid 143 and name HD1 )) 2.377 0.677 6.087 peak 16519 weight 1.00000E+00 volume 2.92358E+06 ppm1 3.681 ppm2 4.540 !4
!ASSI {388} ( resid 176 and name HD1#) (( resid 48 and name HN )) 3.804 2.104 4.364 peak 17621 weight 1.00000E+00 volume 1.47802E+05 ppm1 0.649 ppm2 9.492 !3
!ASSI {389} (( resid 53 and name HD2 )) (( resid 31 and name HA )) 3.213 1.513 5.273 peak 20104 weight 1.00000E+00 volume 1.90068E+05 ppm1 3.345 ppm2 4.831 !4
!ASSI {390} (( resid 8 and name HA )) (( resid 20 and name HG2 )) 3.545 1.845 7.645 peak 12943 weight 1.00000E+00 volume 8.85619E+04 ppm1 1.115 ppm2 4.458 !3
!ASSI {391} (( resid 60 and name HB1 )) (( resid 47 and name HN )) 3.538 1.838 6.108 peak 16480 weight 1.00000E+00 volume 8.13352E+04 ppm1 2.348 ppm2 8.554 !3
!ASSI {392} ( resid 61 and name HD1#) (( resid 83 and name HA )) 4.054 2.354 4.424 peak 19781 weight 1.00000E+00 volume 8.88091E+04 ppm1 6.441 ppm2 0.690 !3
!ASSI {393} ( resid 9 and name HG2#) (( resid 66 and name HA )) 2.943 1.243 5.263 peak 11893 weight 1.00000E+00 volume 1.23154E+06 ppm1 0.544 ppm2 4.805 !4
!ASSI {394} (( resid 109 and name HA )) (( resid 100 and name HB2 )) 2.915 1.215 6.255 peak 15150 weight 1.00000E+00 volume 4.21887E+05 ppm1 4.583 ppm2 2.428 !2
!ASSI {395} (( resid 103 and name HA )) (( resid 105 and name HA )) 2.844 1.144 5.294 peak 16999 weight 1.00000E+00 volume 5.47910E+05 ppm1 4.896 ppm2 3.106 !3
!ASSI {396} (( resid 110 and name HB2 )) (( resid 98 and name HA )) 2.659 0.959 5.888 peak 20380 weight 1.00000E+00 volume 1.01445E+06 ppm1 1.915 ppm2 4.768 !3
!ASSI {397} (( resid 137 and name HH2 )) (( resid 115 and name HA )) 2.91 1.21 6.37 peak 15317 weight 1.00000E+00 volume 4.54569E+05 ppm1 4.943 ppm2 6.883 !4
!ASSI {398} (( resid 118 and name HG11)) (( resid 174 and name HA )) 3.51 1.81 5.19 peak 18243 weight 1.00000E+00 volume 8.40617E+04 ppm1 5.261 ppm2 1.075 !3
!ASSI {399} (( resid 119 and name HB1 )) (( resid 171 and name HN )) 2.869 1.169 5.919 peak 16132 weight 1.00000E+00 volume 5.06296E+05 ppm1 2.121 ppm2 8.500 !4
!ASSI {400} (( resid 137 and name HB1 )) (( resid 151 and name HN )) 3.343 1.643 5.012 peak 12314 weight 1.00000E+00 volume 1.41226E+05 ppm1 3.056 ppm2 8.244 !3
!ASSI {401} (( resid 61 and name HA )) (( resid 151 and name HG )) 2.992 1.292 5.042 peak 18372 weight 1.00000E+00 volume 3.54838E+05 ppm1 1.358 ppm2 5.003 !3
!ASSI {402} (( resid 93 and name HA )) ( resid 175 and name HG# ) 3.384 1.684 5.344 peak 15048 weight 1.00000E+00 volume 1.25053E+05 ppm1 4.482 ppm2 0.528 !4
!ASSI {403} (( resid 31 and name HA )) ( resid 27 and name HB# ) 3.228 1.528 5.558 peak 21029 weight 1.00000E+00 volume 1.82413E+05 ppm1 3.447 ppm2 4.833 !3
!ASSI {404} (( resid 105 and name HB1 )) (( resid 158 and name HA )) 2.87 1.17 6.96 peak 13232 weight 1.00000E+00 volume 5.16770E+05 ppm1 3.780 ppm2 3.415 !3
!ASSI {405} ( resid 170 and name HG2#) (( resid 116 and name HA )) 3.459 1.759 5.879 peak 18637 weight 1.00000E+00 volume 3.23479E+05 ppm1 3.946 ppm2 0.831 !3
!ASSI {406} (( resid 103 and name HA )) (( resid 105 and name HB1 )) 3.024 1.324 5.154 peak 13238 weight 1.00000E+00 volume 3.33005E+05 ppm1 3.778 ppm2 3.111 !3
!ASSI {407} (( resid 73 and name HA )) (( resid 68 and name HD2 )) 3.149 1.449 5.569 peak 20186 weight 1.00000E+00 volume 2.28314E+05 ppm1 5.321 ppm2 3.948 !4
!ASSI {408} (( resid 149 and name HG1 )) (( resid 58 and name HA )) 3.25 1.55 6.3 peak 18434 weight 1.00000E+00 volume 1.76313E+05 ppm1 4.223 ppm2 2.305 !3
!ASSI {409} (( resid 77 and name HA )) (( resid 71 and name HG1 )) 3.01 1.31 5.51 peak 17844 weight 1.00000E+00 volume 3.10489E+05 ppm1 2.444 ppm2 3.626 !3
!ASSI {410} (( resid 151 and name HB1 )) (( resid 47 and name HA )) 3.363 1.663 6.693 peak 12490 weight 1.00000E+00 volume 1.31586E+05 ppm1 1.186 ppm2 4.851 !3
!ASSI {411} (( resid 120 and name HB2 )) (( resid 115 and name HA )) 2.625 0.925 7.445 peak 15309 weight 1.00000E+00 volume 1.12887E+06 ppm1 4.943 ppm2 1.855 !3
!ASSI {412} ( resid 170 and name HG2#) (( resid 117 and name HA )) 3.409 1.709 4.669 peak 13880 weight 1.00000E+00 volume 3.35554E+05 ppm1 4.909 ppm2 0.765 !3
!ASSI {413} (( resid 118 and name HA )) (( resid 98 and name HG12)) 3.292 1.592 4.932 peak 21110 weight 1.00000E+00 volume 1.61025E+05 ppm1 3.967 ppm2 1.346 !3
!ASSI {414} (( resid 75 and name HA2 )) (( resid 51 and name HA )) 3.429 1.729 6.37 peak 13557 weight 1.00000E+00 volume 1.22551E+05 ppm1 3.679 ppm2 4.768 !4
!ASSI {415} (( resid 104 and name HN )) ( resid 159 and name HE# ) 3.318 1.618 6.248 peak 17560 weight 1.00000E+00 volume 1.46146E+05 ppm1 2.887 ppm2 7.936 !3
!ASSI {416} (( resid 95 and name HA )) (( resid 133 and name HB2 )) 3.465 1.765 5.574 peak 14389 weight 1.00000E+00 volume 1.06887E+05 ppm1 1.344 ppm2 4.994 !3
!ASSI {417} (( resid 73 and name HB2 )) (( resid 66 and name HA )) 3.35 1.65 7.82 peak 12521 weight 1.00000E+00 volume 1.33587E+05 ppm1 3.451 ppm2 4.807 !4
!ASSI {418} (( resid 37 and name HA )) (( resid 19 and name HG2 )) 3.25 1.55 6.82 peak 16313 weight 1.00000E+00 volume 1.74853E+05 ppm1 5.318 ppm2 1.947 !3
ASSI {0} (( resid 2 and name HB1 )) ( resid 4 and name HG2#) 3.706 2.006 3.416 peak 18919 weight 1.00000E+00 volume 1.92901E+05 ppm1 3.888 ppm2 1.251 !2
ASSI {1} (( resid 2 and name HB2 )) ( resid 4 and name HG2#) 3.627 1.927 3.167 peak 22526 weight 1.00000E+00 volume 2.33706E+05 ppm1 3.857 ppm2 1.252 !2
ASSI {2} ( resid 3 and name HD# ) ( resid 3 and name HE# ) 2.208 0.408 0.408 peak 10763 weight 1.00000E+00 volume 6.59234E+06 ppm1 1.686 ppm2 2.993
ASSI {3} (( resid 3 and name HG2 )) (( resid 3 and name HB1 )) 2.613 0.813 0.813 peak 18053 weight 1.00000E+00 volume 1.16098E+06 ppm1 1.480 ppm2 1.867
ASSI {4} (( resid 3 and name HG1 )) (( resid 3 and name HB1 )) 2.562 0.7615 0.7615 peak 22378 weight 1.00000E+00 volume 1.41868E+06 ppm1 1.437 ppm2 1.860
ASSI {5} ( resid 6 and name HG2#) ( resid 8 and name HG2#) 4.264 2.464 2.464 peak 14021 weight 1.00000E+00 volume 2.07649E+05 ppm1 0.991 ppm2 -0.548
ASSI {6} (( resid 7 and name HG1 )) ( resid 8 and name HG2#) 3.255 1.455 1.455 peak 11094 weight 1.00000E+00 volume 5.64399E+05 ppm1 1.178 ppm2 -0.587
ASSI {7} (( resid 7 and name HB1 )) ( resid 8 and name HD1#) 3.9 2.2 3.46 peak 20272 weight 1.00000E+00 volume 1.35130E+05 ppm1 1.629 ppm2 -0.036 !2
ASSI {8} (( resid 7 and name HB1 )) (( resid 9 and name HB )) 2.843 1.143 5.353 peak 20278 weight 1.00000E+00 volume 5.55237E+05 ppm1 1.635 ppm2 3.526 !3
ASSI {9} (( resid 8 and name HG12)) (( resid 83 and name HB2 )) 3.428 1.728 3.258 peak 10958 weight 1.00000E+00 volume 1.13202E+05 ppm1 3.733 ppm2 -0.757 !1
ASSI {10} (( resid 9 and name HB )) ( resid 8 and name HD1#) 4.069 2.269 2.269 peak 20976 weight 1.00000E+00 volume 9.48362E+04 ppm1 3.525 ppm2 -0.091
ASSI {11} (( resid 8 and name HB )) (( resid 8 and name HG11)) 2.965 1.165 1.165 peak 22550 weight 1.00000E+00 volume 3.89433E+05 ppm1 0.521 ppm2 -0.406
ASSI {12} (( resid 19 and name HB1 )) (( resid 10 and name HB2 )) 2.78 1.08 7.6 peak 12733 weight 1.00000E+00 volume 6.62495E+05 ppm1 1.859 ppm2 3.140 !3
ASSI {13} ( resid 10 and name HD# ) (( resid 40 and name HB )) 3.652 1.852 1.852 peak 14628 weight 1.00000E+00 volume 1.47695E+05 ppm1 1.189 ppm2 6.574
ASSI {14} ( resid 66 and name HB# ) ( resid 11 and name HE# ) 3.429 1.729 4.509 peak 13227 weight 1.00000E+00 volume 2.25498E+05 ppm1 1.997 ppm2 7.083 !3
ASSI {15} (( resid 11 and name HB1 )) (( resid 20 and name HB2 )) 3.545 1.745 1.745 peak 13910 weight 1.00000E+00 volume 8.78003E+04 ppm1 1.363 ppm2 3.238
ASSI {16} (( resid 20 and name HB2 )) ( resid 11 and name HE# ) 3.536 1.736 1.736 peak 13925 weight 1.00000E+00 volume 1.80873E+05 ppm1 1.365 ppm2 7.030
ASSI {17} (( resid 40 and name HB )) ( resid 11 and name HD# ) 3.229 1.529 2.229 peak 14629 weight 1.00000E+00 volume 3.70439E+05 ppm1 1.179 ppm2 6.740 !1
ASSI {18} (( resid 11 and name HB1 )) (( resid 36 and name HG2 )) 3.216 1.516 5.686 peak 18586 weight 1.00000E+00 volume 1.88481E+05 ppm1 3.214 ppm2 1.536 !2
ASSI {19} (( resid 11 and name HB2 )) (( resid 39 and name HB2 )) 3.372 1.572 1.572 peak 18599 weight 1.00000E+00 volume 1.26054E+05 ppm1 3.421 ppm2 4.297
ASSI {20} (( resid 11 and name HB2 )) ( resid 11 and name HE# ) 3.295 1.495 1.495 peak 18616 weight 1.00000E+00 volume 3.11420E+05 ppm1 3.407 ppm2 7.029
ASSI {21} (( resid 11 and name HB2 )) (( resid 9 and name HB )) 2.97 1.27 3.849 peak 20963 weight 1.00000E+00 volume 4.00017E+05 ppm1 3.513 ppm2 3.381 !1
ASSI {22} (( resid 34 and name HB1 )) (( resid 12 and name HB2 )) 3.204 1.504 3.994 peak 14307 weight 1.00000E+00 volume 2.09438E+05 ppm1 1.880 ppm2 2.199 !3
ASSI {23} ( resid 34 and name HD1#) (( resid 12 and name HB1 )) 3.229 1.429 1.429 peak 19166 weight 1.00000E+00 volume 5.68493E+05 ppm1 0.870 ppm2 2.103
ASSI {24} ( resid 34 and name HD2#) (( resid 12 and name HG1 )) 3.034 1.334 1.804 peak 19262 weight 1.00000E+00 volume 9.25479E+05 ppm1 2.800 ppm2 0.803 !1
ASSI {25} ( resid 34 and name HD2#) (( resid 12 and name HG2 )) 3.071 1.271 1.271 peak 19263 weight 1.00000E+00 volume 8.38438E+05 ppm1 2.743 ppm2 0.806
ASSI {26} (( resid 14 and name HG2 )) (( resid 71 and name HG1 )) 2.692 0.992 4.121 peak 17841 weight 1.00000E+00 volume 8.51786E+05 ppm1 2.440 ppm2 1.502 !4
ASSI {27} (( resid 15 and name HB2 )) (( resid 14 and name HG2 )) 3.144 1.444 4.114 peak 19378 weight 1.00000E+00 volume 2.32665E+05 ppm1 2.818 ppm2 1.443 !2
ASSI {28} (( resid 69 and name HG1 )) (( resid 15 and name HD22)) 2.95 1.25 1.92 peak 18154 weight 1.00000E+00 volume 4.04666E+05 ppm1 2.072 ppm2 6.812 !1
ASSI {29} ( resid 16 and name HE# ) (( resid 67 and name HB1 )) 3.042 1.342 2.122 peak 17072 weight 1.00000E+00 volume 6.20274E+05 ppm1 3.811 ppm2 7.236 !1
ASSI {30} (( resid 19 and name HG2 )) (( resid 18 and name HA2 )) 3.082 1.382 3.262 peak 17163 weight 1.00000E+00 volume 2.66033E+05 ppm1 4.505 ppm2 1.894 !2
OR {30} (( resid 18 and name HA2 )) (( resid 19 and name HB1 ))
ASSI {31} (( resid 20 and name HG2 )) (( resid 20 and name HB1 )) 2.538 0.738 0.738 peak 12923 weight 1.00000E+00 volume 1.46082E+06 ppm1 1.115 ppm2 1.248
ASSI {32} ( resid 34 and name HD1#) (( resid 20 and name HG1 )) 3.222 1.522 3.112 peak 12925 weight 1.00000E+00 volume 5.78508E+05 ppm1 1.463 ppm2 0.895 !2
ASSI {33} ( resid 34 and name HD1#) (( resid 20 and name HG2 )) 3.217 1.517 3.167 peak 12926 weight 1.00000E+00 volume 5.62869E+05 ppm1 1.103 ppm2 0.894 !2
ASSI {34} (( resid 20 and name HB1 )) (( resid 20 and name HB2 )) 2.298 0.498 0.498 peak 13897 weight 1.00000E+00 volume 4.16622E+06 ppm1 1.360 ppm2 1.195
ASSI {35} ( resid 34 and name HD1#) (( resid 20 and name HB1 )) 3.46 1.659 1.659 peak 13902 weight 1.00000E+00 volume 3.48433E+05 ppm1 1.208 ppm2 0.898
ASSI {36} ( resid 34 and name HD1#) (( resid 20 and name HD2 )) 3.649 1.949 2.409 peak 17356 weight 1.00000E+00 volume 2.05870E+05 ppm1 3.071 ppm2 0.903 !1
ASSI {37} ( resid 9 and name HG2#) (( resid 20 and name HD2 )) 2.947 1.147 1.147 peak 17358 weight 1.00000E+00 volume 1.27642E+06 ppm1 3.069 ppm2 0.560
ASSI {38} ( resid 34 and name HD2#) (( resid 20 and name HD2 )) 3.634 1.934 2.854 peak 22248 weight 1.00000E+00 volume 2.18736E+05 ppm1 3.075 ppm2 0.751 !2
ASSI {39} ( resid 9 and name HG2#) (( resid 20 and name HD1 )) 2.909 1.109 1.109 peak 22249 weight 1.00000E+00 volume 1.41817E+06 ppm1 2.994 ppm2 0.561
ASSI {40} (( resid 36 and name HB1 )) (( resid 21 and name HB2 )) 2.777 1.077 7.028 peak 17702 weight 1.00000E+00 volume 7.26613E+05 ppm1 2.058 ppm2 2.382 !2
ASSI {41} ( resid 22 and name HB# ) (( resid 24 and name HB2 )) 3.0 1.3 6.12 peak 21800 weight 1.00000E+00 volume 3.20045E+05 ppm1 2.177 ppm2 2.510 !3
ASSI {42} (( resid 8 and name HG12)) (( resid 23 and name HB2 )) 3.229 1.529 4.549 peak 13477 weight 1.00000E+00 volume 2.00240E+05 ppm1 3.037 ppm2 -0.746 !4
ASSI {43} (( resid 7 and name HG2 )) (( resid 24 and name HB2 )) 3.03 1.33 2.91 peak 17425 weight 1.00000E+00 volume 3.14414E+05 ppm1 1.209 ppm2 2.528 !2
ASSI {44} (( resid 7 and name HG1 )) (( resid 24 and name HB2 )) 2.849 1.149 2.06 peak 17426 weight 1.00000E+00 volume 5.62045E+05 ppm1 1.172 ppm2 2.529 !1
ASSI {45} (( resid 53 and name HB1 )) (( resid 29 and name HB1 )) 3.007 1.307 2.267 peak 14141 weight 1.00000E+00 volume 3.23434E+05 ppm1 2.673 ppm2 1.616 !2
ASSI {46} (( resid 30 and name HB2 )) (( resid 33 and name HB2 )) 3.198 1.398 1.398 peak 15652 weight 1.00000E+00 volume 2.04707E+05 ppm1 2.916 ppm2 2.218
ASSI {47} ( resid 30 and name HD# ) (( resid 33 and name HB1 )) 3.241 1.441 1.441 peak 16661 weight 1.00000E+00 volume 3.46015E+05 ppm1 3.102 ppm2 6.822
ASSI {48} ( resid 30 and name HD# ) (( resid 80 and name HG )) 3.035 1.335 4.315 peak 19506 weight 1.00000E+00 volume 6.40763E+05 ppm1 1.794 ppm2 6.835 !3
ASSI {49} (( resid 80 and name HB2 )) (( resid 30 and name HZ )) 3.16 1.46 3.67 peak 21501 weight 1.00000E+00 volume 2.35240E+05 ppm1 1.321 ppm2 5.773 !2
ASSI {50} (( resid 81 and name HB2 )) (( resid 31 and name HB2 )) 2.739 1.039 1.478 peak 13277 weight 1.00000E+00 volume 7.56910E+05 ppm1 3.565 ppm2 2.959 !1
ASSI {51} (( resid 34 and name HB2 )) (( resid 33 and name HB1 )) 3.333 1.533 1.533 peak 16638 weight 1.00000E+00 volume 1.46067E+05 ppm1 3.102 ppm2 1.275
ASSI {52} (( resid 34 and name HB1 )) (( resid 34 and name HG )) 2.72 0.9205 0.9205 peak 14302 weight 1.00000E+00 volume 8.04670E+05 ppm1 1.878 ppm2 1.687
ASSI {53} (( resid 34 and name HB2 )) (( resid 34 and name HG )) 2.633 0.833 0.833 peak 14303 weight 1.00000E+00 volume 1.16568E+06 ppm1 1.297 ppm2 1.687
ASSI {54} ( resid 34 and name HD1#) ( resid 35 and name HB# ) 3.256 1.456 1.456 peak 20233 weight 1.00000E+00 volume 5.24519E+05 ppm1 3.957 ppm2 0.845
ASSI {55} (( resid 34 and name HB1 )) ( resid 40 and name HD1#) 3.8 2.1 4.19 peak 20926 weight 1.00000E+00 volume 1.55223E+05 ppm1 -0.594 ppm2 1.851 !2
ASSI {56} (( resid 40 and name HB )) (( resid 39 and name HB2 )) 3.434 1.734 2.295 peak 14622 weight 1.00000E+00 volume 1.12059E+05 ppm1 1.185 ppm2 4.348 !1
ASSI {57} (( resid 67 and name HB1 )) (( resid 39 and name HB2 )) 3.367 1.667 2.807 peak 17052 weight 1.00000E+00 volume 1.38605E+05 ppm1 3.804 ppm2 4.317 !2
ASSI {58} ( resid 40 and name HD1#) (( resid 39 and name HB2 )) 3.979 2.179 2.179 peak 20938 weight 1.00000E+00 volume 1.12412E+05 ppm1 -0.590 ppm2 4.296
ASSI {59} (( resid 7 and name HG1 )) ( resid 40 and name HG2#) 3.505 1.805 4.015 peak 11083 weight 1.00000E+00 volume 2.91431E+05 ppm1 1.179 ppm2 0.284 !3
ASSI {60} ( resid 40 and name HG2#) ( resid 66 and name HB# ) 4.04 2.24 2.24 peak 13217 weight 1.00000E+00 volume 8.84969E+04 ppm1 1.999 ppm2 0.230
ASSI {61} (( resid 40 and name HB )) (( resid 8 and name HG12)) 3.29 1.59 3.38 peak 14612 weight 1.00000E+00 volume 1.59184E+05 ppm1 1.178 ppm2 -0.744 !3
ASSI {62} (( resid 41 and name HG1 )) (( resid 66 and name HG2 )) 2.667 0.967 3.407 peak 10766 weight 1.00000E+00 volume 1.00110E+06 ppm1 2.265 ppm2 0.789 !3
ASSI {63} (( resid 41 and name HG2 )) (( resid 7 and name HG1 )) 2.111 0.411 7.671 peak 11079 weight 1.00000E+00 volume 8.62035E+06 ppm1 1.182 ppm2 1.324 !4
OR {63} (( resid 41 and name HD1 )) (( resid 7 and name HG1 ))
ASSI {64} ( resid 62 and name HD1#) (( resid 41 and name HE2 )) 3.115 1.415 6.225 peak 14588 weight 1.00000E+00 volume 7.19754E+05 ppm1 1.697 ppm2 0.292 !2
ASSI {65} (( resid 41 and name HE2 )) (( resid 66 and name HG2 )) 2.424 0.624 0.624 peak 14773 weight 1.00000E+00 volume 2.49919E+06 ppm1 2.267 ppm2 1.685
OR {65} (( resid 41 and name HB2 )) (( resid 66 and name HG2 ))
ASSI {66} (( resid 41 and name HG2 )) (( resid 9 and name HB )) 3.072 1.372 2.792 peak 20970 weight 1.00000E+00 volume 2.96965E+05 ppm1 3.520 ppm2 1.270 !1
ASSI {67} (( resid 7 and name HG1 )) ( resid 42 and name HG1#) 2.763 1.063 2.373 peak 11082 weight 1.00000E+00 volume 2.17172E+06 ppm1 1.181 ppm2 0.716 !1
ASSI {68} ( resid 62 and name HD2#) ( resid 42 and name HG2#) 4.027 2.227 2.227 peak 11596 weight 1.00000E+00 volume 2.98158E+05 ppm1 1.083 ppm2 -0.254
ASSI {69} (( resid 43 and name HB2 )) ( resid 42 and name HG1#) 3.631 1.931 2.331 peak 17698 weight 1.00000E+00 volume 2.00804E+05 ppm1 1.903 ppm2 0.711 !1
ASSI {70} (( resid 44 and name HA2 )) ( resid 42 and name HG2#) 3.604 1.904 3.374 peak 18935 weight 1.00000E+00 volume 2.26350E+05 ppm1 4.081 ppm2 1.047 !1
ASSI {71} ( resid 67 and name HD# ) (( resid 42 and name HB )) 3.331 1.631 3.891 peak 20837 weight 1.00000E+00 volume 2.74165E+05 ppm1 2.483 ppm2 7.014 !2
ASSI {72} ( resid 62 and name HD2#) (( resid 42 and name HB )) 3.877 2.077 2.077 peak 22857 weight 1.00000E+00 volume 1.30933E+05 ppm1 2.480 ppm2 -0.242
ASSI {73} (( resid 43 and name HG2 )) (( resid 64 and name HE22)) 3.147 1.447 2.987 peak 10779 weight 1.00000E+00 volume 2.45811E+05 ppm1 2.216 ppm2 6.879 !2
ASSI {74} (( resid 7 and name HE2 )) (( resid 43 and name HB2 )) 2.642 0.842 0.842 peak 17700 weight 1.00000E+00 volume 1.06593E+06 ppm1 1.908 ppm2 2.668
ASSI {75} ( resid 8 and name HG2#) (( resid 43 and name HB2 )) 3.203 1.503 4.303 peak 17742 weight 1.00000E+00 volume 6.69147E+05 ppm1 -0.564 ppm2 1.926 !4
ASSI {76} (( resid 64 and name HG1 )) (( resid 44 and name HA2 )) 3.236 1.536 1.936 peak 18931 weight 1.00000E+00 volume 1.82173E+05 ppm1 4.087 ppm2 2.290 !1
ASSI {77} ( resid 6 and name HG2#) (( resid 44 and name HA1 )) 3.598 1.798 1.798 peak 18956 weight 1.00000E+00 volume 2.28444E+05 ppm1 4.237 ppm2 1.019
ASSI {78} ( resid 6 and name HG2#) (( resid 45 and name HA1 )) 3.011 1.212 1.212 peak 14026 weight 1.00000E+00 volume 1.14659E+06 ppm1 0.989 ppm2 3.868
ASSI {79} ( resid 48 and name HB# ) (( resid 47 and name HB2 )) 3.837 2.037 2.037 peak 19547 weight 1.00000E+00 volume 1.43048E+05 ppm1 1.106 ppm2 2.689
ASSI {80} ( resid 62 and name HD2#) (( resid 47 and name HB2 )) 3.761 1.962 1.962 peak 19815 weight 1.00000E+00 volume 1.49917E+05 ppm1 -0.243 ppm2 2.692
ASSI {81} ( resid 62 and name HD2#) (( resid 47 and name HE3 )) 3.072 1.372 5.362 peak 19845 weight 1.00000E+00 volume 9.05173E+05 ppm1 -0.239 ppm2 7.209 !2
ASSI {82} ( resid 48 and name HB# ) ( resid 84 and name HG# ) 2.827 1.027 1.027 peak 19532 weight 1.00000E+00 volume 1.84264E+06 ppm1 1.116 ppm2 1.315
ASSI {83} (( resid 51 and name HB1 )) (( resid 49 and name HB )) 2.067 0.367 5.718 peak 11935 weight 1.00000E+00 volume 1.17781E+07 ppm1 2.313 ppm2 2.460 !1
ASSI {84} ( resid 49 and name HG1#) (( resid 76 and name HB2 )) 3.512 1.812 5.522 peak 20323 weight 1.00000E+00 volume 2.81591E+05 ppm1 1.462 ppm2 1.105 !1
ASSI {85} (( resid 80 and name HB1 )) (( resid 50 and name HB2 )) 3.108 1.408 5.728 peak 17034 weight 1.00000E+00 volume 2.61068E+05 ppm1 3.212 ppm2 1.536 !3
ASSI {86} ( resid 84 and name HB# ) (( resid 50 and name HB1 )) 3.112 1.412 5.022 peak 22645 weight 1.00000E+00 volume 2.44334E+05 ppm1 3.318 ppm2 1.654 !1
ASSI {87} (( resid 51 and name HB1 )) (( resid 57 and name HA1 )) 2.932 1.132 1.132 peak 12400 weight 1.00000E+00 volume 4.17053E+05 ppm1 3.688 ppm2 2.469
ASSI {88} (( resid 51 and name HB1 )) (( resid 51 and name HB2 )) 2.44 0.64 0.64 peak 13865 weight 1.00000E+00 volume 2.15347E+06 ppm1 2.615 ppm2 2.464
ASSI {89} (( resid 77 and name HB1 )) (( resid 51 and name HG1 )) 3.395 1.695 2.105 peak 15475 weight 1.00000E+00 volume 1.24533E+05 ppm1 3.275 ppm2 2.679 !1
ASSI {90} (( resid 52 and name HG1 )) (( resid 52 and name HB1 )) 2.514 0.7135 0.7135 peak 14111 weight 1.00000E+00 volume 1.71659E+06 ppm1 1.224 ppm2 1.466
ASSI {91} (( resid 57 and name HA1 )) (( resid 52 and name HB1 )) 2.846 1.146 2.086 peak 14124 weight 1.00000E+00 volume 5.41002E+05 ppm1 1.230 ppm2 3.691 !1
ASSI {92} (( resid 52 and name HG2 )) (( resid 57 and name HA2 )) 2.917 1.217 2.257 peak 15435 weight 1.00000E+00 volume 4.65357E+05 ppm1 1.422 ppm2 4.270 !1
ASSI {93} (( resid 52 and name HG1 )) (( resid 57 and name HA2 )) 2.793 1.093 1.663 peak 15436 weight 1.00000E+00 volume 6.53033E+05 ppm1 1.484 ppm2 4.275 !1
ASSI {94} (( resid 52 and name HD2 )) (( resid 57 and name HA1 )) 3.056 1.356 1.916 peak 18215 weight 1.00000E+00 volume 3.22843E+05 ppm1 3.091 ppm2 3.700 !1
ASSI {95} (( resid 52 and name HD1 )) (( resid 57 and name HA2 )) 2.931 1.231 2.181 peak 18217 weight 1.00000E+00 volume 4.33726E+05 ppm1 2.980 ppm2 4.278 !2
ASSI {96} (( resid 53 and name HD1 )) (( resid 52 and name HD2 )) 2.933 1.233 3.873 peak 20086 weight 1.00000E+00 volume 4.06238E+05 ppm1 3.600 ppm2 3.058 !3
ASSI {97} ( resid 52 and name HG# ) (( resid 53 and name HD2 )) 2.865 1.065 1.065 peak 20093 weight 1.00000E+00 volume 5.25515E+05 ppm1 3.350 ppm2 1.453
ASSI {98} (( resid 52 and name HG1 )) (( resid 53 and name HD1 )) 2.511 0.811 3.291 peak 20094 weight 1.00000E+00 volume 1.66978E+06 ppm1 3.595 ppm2 1.460 !3
ASSI {99} (( resid 53 and name HB2 )) ( resid 56 and name HB# ) 3.91 2.21 2.63 peak 16206 weight 1.00000E+00 volume 1.30025E+05 ppm1 1.260 ppm2 2.161 !1
ASSI {100} (( resid 57 and name HA1 )) ( resid 56 and name HB# ) 3.08 1.28 1.28 peak 16215 weight 1.00000E+00 volume 8.82503E+05 ppm1 1.258 ppm2 3.694
ASSI {101} (( resid 60 and name HB1 )) (( resid 73 and name HB2 )) 3.158 1.458 2.368 peak 16468 weight 1.00000E+00 volume 2.36426E+05 ppm1 2.355 ppm2 3.435 !1
ASSI {102} (( resid 60 and name HB1 )) (( resid 73 and name HD1 )) 3.165 1.465 4.505 peak 16476 weight 1.00000E+00 volume 2.14615E+05 ppm1 2.352 ppm2 6.043 !3
ASSI {103} (( resid 61 and name HB )) (( resid 60 and name HB2 )) 3.152 1.452 5.442 peak 19668 weight 1.00000E+00 volume 2.32011E+05 ppm1 2.063 ppm2 3.195 !3
ASSI {104} (( resid 61 and name HB )) (( resid 63 and name HD2 )) 3.508 1.808 3.258 peak 19674 weight 1.00000E+00 volume 9.48526E+04 ppm1 2.051 ppm2 4.125 !2
ASSI {105} ( resid 62 and name HD1#) ( resid 72 and name HD# ) 3.795 2.095 4.505 peak 17189 weight 1.00000E+00 volume 1.53859E+05 ppm1 3.425 ppm2 0.308 !2
ASSI {106} (( resid 62 and name HG )) (( resid 73 and name HD1 )) 3.519 1.819 3.569 peak 17949 weight 1.00000E+00 volume 1.02127E+05 ppm1 1.116 ppm2 6.042 !2
ASSI {107} ( resid 62 and name HD2#) (( resid 73 and name HD1 )) 3.793 2.093 3.323 peak 19838 weight 1.00000E+00 volume 1.60260E+05 ppm1 -0.238 ppm2 6.047 !1
ASSI {108} ( resid 62 and name HD1#) (( resid 73 and name HD1 )) 3.429 1.729 2.779 peak 19839 weight 1.00000E+00 volume 3.67185E+05 ppm1 0.275 ppm2 6.047 !2
ASSI {109} (( resid 62 and name HG )) (( resid 8 and name HG12)) 3.492 1.792 5.342 peak 22357 weight 1.00000E+00 volume 1.17684E+05 ppm1 1.104 ppm2 -0.741 !4
ASSI {110} (( resid 63 and name HD1 )) ( resid 72 and name HG# ) 2.49 0.79 8.521 peak 16917 weight 1.00000E+00 volume 1.72697E+06 ppm1 1.896 ppm2 3.627 !3
ASSI {111} ( resid 67 and name HD# ) ( resid 72 and name HG# ) 3.075 1.275 1.275 peak 16925 weight 1.00000E+00 volume 5.54446E+05 ppm1 1.888 ppm2 7.028
ASSI {112} (( resid 69 and name HB1 )) (( resid 69 and name HG2 )) 2.365 0.565 0.565 peak 11264 weight 1.00000E+00 volume 2.74809E+06 ppm1 1.769 ppm2 1.972
ASSI {113} (( resid 71 and name HG2 )) (( resid 71 and name HE21)) 2.692 0.8915 0.8915 peak 22345 weight 1.00000E+00 volume 8.83294E+05 ppm1 2.101 ppm2 7.174
ASSI {114} (( resid 72 and name HB1 )) ( resid 74 and name HE# ) 2.735 1.035 4.665 peak 14398 weight 1.00000E+00 volume 1.15410E+06 ppm1 2.565 ppm2 2.396 !5
OR {114} (( resid 72 and name HB1 )) (( resid 74 and name HB1 ))
ASSI {115} (( resid 72 and name HB2 )) (( resid 72 and name HE )) 3.492 1.792 2.642 peak 14434 weight 1.00000E+00 volume 1.00327E+05 ppm1 2.435 ppm2 7.743 !1
ASSI {116} (( resid 73 and name HB1 )) (( resid 73 and name HD1 )) 3.229 1.429 1.429 peak 12529 weight 1.00000E+00 volume 1.92434E+05 ppm1 2.564 ppm2 6.048
ASSI {117} (( resid 73 and name HB2 )) (( resid 73 and name HD1 )) 3.059 1.359 2.169 peak 12530 weight 1.00000E+00 volume 3.03540E+05 ppm1 3.458 ppm2 6.042 !1
ASSI {118} (( resid 75 and name HA1 )) (( resid 73 and name HD1 )) 3.129 1.429 3.279 peak 13555 weight 1.00000E+00 volume 2.48348E+05 ppm1 2.862 ppm2 6.044 !1
ASSI {119} (( resid 74 and name HB1 )) (( resid 74 and name HG1 )) 2.433 0.6325 0.6325 peak 15005 weight 1.00000E+00 volume 2.46883E+06 ppm1 2.868 ppm2 2.390
ASSI {120} (( resid 75 and name HA2 )) (( resid 76 and name HG )) 2.986 1.286 2.386 peak 13806 weight 1.00000E+00 volume 3.74165E+05 ppm1 1.640 ppm2 3.641 !1
ASSI {121} ( resid 79 and name HG# ) (( resid 79 and name HE )) 2.95 1.15 1.15 peak 15404 weight 1.00000E+00 volume 3.90623E+05 ppm1 1.617 ppm2 7.353
ASSI {122} ( resid 84 and name HG# ) ( resid 84 and name HD# ) 2.7 1.0 1.81 peak 13012 weight 1.00000E+00 volume 8.63395E+05 ppm1 1.320 ppm2 2.367 !1
ASSI {123} (( resid 88 and name HB2 )) (( resid 89 and name HB2 )) 2.981 1.281 3.491 peak 15056 weight 1.00000E+00 volume 3.47229E+05 ppm1 2.272 ppm2 1.499 !2
ASSI {124} ( resid 88 and name HD1#) ( resid 90 and name HB# ) 3.553 1.853 3.203 peak 20408 weight 1.00000E+00 volume 2.53735E+05 ppm1 3.887 ppm2 0.715 !2
ASSI {125} ( resid 89 and name HD# ) (( resid 89 and name HG1 )) 2.313 0.513 0.513 peak 17581 weight 1.00000E+00 volume 3.84920E+06 ppm1 1.902 ppm2 3.638
ASSI {126} (( resid 91 and name HA2 )) (( resid 93 and name HB1 )) 3.231 1.531 4.67 peak 20113 weight 1.00000E+00 volume 1.84658E+05 ppm1 4.169 ppm2 1.940 !3
ASSI {127} (( resid 95 and name HB2 )) (( resid 92 and name HA1 )) 3.034 1.334 4.774 peak 15517 weight 1.00000E+00 volume 2.66187E+05 ppm1 2.079 ppm2 3.855 !2
ASSI {128} (( resid 95 and name HB1 )) (( resid 92 and name HA1 )) 3.117 1.417 3.487 peak 15518 weight 1.00000E+00 volume 2.53215E+05 ppm1 1.552 ppm2 3.856 !1
ASSI {129} ( resid 94 and name HD# ) (( resid 95 and name HB2 )) 3.051 1.351 3.051 peak 15537 weight 1.00000E+00 volume 5.88583E+05 ppm1 2.079 ppm2 6.618 !2
ASSI {130} (( resid 95 and name HD1 )) (( resid 96 and name HB )) 3.42 1.72 5.1 peak 10752 weight 1.00000E+00 volume 1.28064E+05 ppm1 1.684 ppm2 0.077 !2
ASSI {131} (( resid 95 and name HD1 )) ( resid 96 and name HG2#) 4.088 2.388 2.948 peak 10759 weight 1.00000E+00 volume 9.39413E+04 ppm1 1.687 ppm2 -0.411 !1
ASSI {132} (( resid 95 and name HD2 )) ( resid 96 and name HG2#) 4.179 2.379 2.379 peak 12696 weight 1.00000E+00 volume 7.68266E+04 ppm1 1.530 ppm2 -0.462
ASSI {133} (( resid 96 and name HG11)) (( resid 96 and name HB )) 2.655 0.855 0.855 peak 11442 weight 1.00000E+00 volume 1.11051E+06 ppm1 0.156 ppm2 0.076
ASSI {134} (( resid 96 and name HG11)) (( resid 98 and name HG11)) 3.026 1.226 1.226 peak 11445 weight 1.00000E+00 volume 3.24224E+05 ppm1 0.156 ppm2 0.700
ASSI {135} ( resid 98 and name HG2#) (( resid 96 and name HB )) 3.668 1.968 3.419 peak 17653 weight 1.00000E+00 volume 1.99887E+05 ppm1 0.042 ppm2 0.380 !2
ASSI {136} (( resid 98 and name HG11)) (( resid 96 and name HB )) 3.064 1.364 2.424 peak 17655 weight 1.00000E+00 volume 2.95608E+05 ppm1 0.044 ppm2 0.709 !1
ASSI {137} (( resid 98 and name HG11)) ( resid 96 and name HG2#) 3.024 1.224 1.224 peak 18265 weight 1.00000E+00 volume 1.01974E+06 ppm1 -0.442 ppm2 0.699
ASSI {138} (( resid 98 and name HG11)) (( resid 98 and name HG12)) 2.521 0.721 0.721 peak 13999 weight 1.00000E+00 volume 1.58141E+06 ppm1 0.716 ppm2 1.363
ASSI {139} ( resid 98 and name HG2#) ( resid 98 and name HD1#) 2.849 1.049 1.049 peak 18093 weight 1.00000E+00 volume 4.94741E+06 ppm1 0.298 ppm2 0.429
ASSI {140} (( resid 98 and name HG11)) ( resid 98 and name HG2#) 2.712 0.9115 0.9115 peak 20530 weight 1.00000E+00 volume 2.73018E+06 ppm1 0.415 ppm2 0.693
ASSI {141} (( resid 100 and name HG2 )) ( resid 101 and name HE# ) 2.838 1.038 1.038 peak 14852 weight 1.00000E+00 volume 5.71292E+05 ppm1 2.354 ppm2 2.883
ASSI {142} (( resid 100 and name HG1 )) (( resid 100 and name HG2 )) 2.135 0.335 0.335 peak 14853 weight 1.00000E+00 volume 8.68616E+06 ppm1 2.347 ppm2 2.668
ASSI {143} (( resid 100 and name HG2 )) (( resid 128 and name HD2 )) 3.111 1.411 4.631 peak 14864 weight 1.00000E+00 volume 2.56818E+05 ppm1 2.342 ppm2 7.236 !3
ASSI {144} (( resid 100 and name HG1 )) (( resid 101 and name HB2 )) 3.344 1.644 3.574 peak 17266 weight 1.00000E+00 volume 1.46973E+05 ppm1 1.488 ppm2 2.718 !2
ASSI {145} (( resid 128 and name HB2 )) (( resid 100 and name HB1 )) 3.272 1.572 3.202 peak 17395 weight 1.00000E+00 volume 1.66264E+05 ppm1 2.305 ppm2 3.171 !2
ASSI {146} (( resid 100 and name HG1 )) ( resid 125 and name HD# ) 2.824 1.124 3.224 peak 19118 weight 1.00000E+00 volume 4.97313E+05 ppm1 2.693 ppm2 3.210 !2
ASSI {147} (( resid 101 and name HG2 )) (( resid 128 and name HB2 )) 3.327 1.627 3.566 peak 12350 weight 1.00000E+00 volume 1.53055E+05 ppm1 1.293 ppm2 3.116 !2
ASSI {148} (( resid 101 and name HG2 )) (( resid 104 and name HB1 )) 3.182 1.482 7.022 peak 13179 weight 1.00000E+00 volume 2.08875E+05 ppm1 2.947 ppm2 1.268 !2
ASSI {149} (( resid 101 and name HG1 )) (( resid 105 and name HB1 )) 2.991 1.291 2.511 peak 13263 weight 1.00000E+00 volume 3.53683E+05 ppm1 3.782 ppm2 1.160 !2
ASSI {150} (( resid 101 and name HG1 )) (( resid 105 and name HB2 )) 3.028 1.328 1.898 peak 13264 weight 1.00000E+00 volume 3.26654E+05 ppm1 3.743 ppm2 1.156 !1
ASSI {151} ( resid 101 and name HE# ) (( resid 107 and name HB1 )) 3.349 1.649 3.469 peak 16334 weight 1.00000E+00 volume 1.41810E+05 ppm1 1.856 ppm2 2.886 !3
ASSI {152} (( resid 101 and name HB1 )) (( resid 128 and name HB2 )) 3.224 1.524 1.935 peak 17269 weight 1.00000E+00 volume 1.83853E+05 ppm1 1.788 ppm2 3.127 !1
ASSI {153} (( resid 101 and name HB1 )) (( resid 103 and name HB1 )) 3.064 1.364 3.294 peak 19615 weight 1.00000E+00 volume 2.81109E+05 ppm1 2.594 ppm2 1.759 !1
ASSI {154} (( resid 102 and name HA2 )) (( resid 157 and name HB1 )) 3.362 1.662 4.192 peak 12970 weight 1.00000E+00 volume 1.45312E+05 ppm1 3.184 ppm2 3.807 !2
ASSI {155} (( resid 102 and name HA1 )) ( resid 127 and name HG2#) 3.151 1.451 3.94 peak 14981 weight 1.00000E+00 volume 6.72373E+05 ppm1 3.844 ppm2 0.976 !2
ASSI {156} (( resid 102 and name HA1 )) ( resid 104 and name HD# ) 3.109 1.409 4.579 peak 14995 weight 1.00000E+00 volume 4.89639E+05 ppm1 3.848 ppm2 6.620 !3
ASSI {157} (( resid 102 and name HA1 )) (( resid 160 and name HD1 )) 3.205 1.405 1.405 peak 18669 weight 1.00000E+00 volume 1.98958E+05 ppm1 3.417 ppm2 3.876
ASSI {158} (( resid 103 and name HB2 )) (( resid 105 and name HB1 )) 3.059 1.359 3.879 peak 13245 weight 1.00000E+00 volume 2.89930E+05 ppm1 3.780 ppm2 2.408 !3
ASSI {159} ( resid 108 and name HB# ) (( resid 104 and name HB1 )) 3.083 1.383 3.834 peak 13519 weight 1.00000E+00 volume 2.67649E+05 ppm1 1.525 ppm2 2.923 !3
ASSI {160} (( resid 104 and name HZ )) ( resid 158 and name HD# ) 2.614 0.914 3.184 peak 14893 weight 1.00000E+00 volume 1.11175E+06 ppm1 3.136 ppm2 6.859 !2
ASSI {161} (( resid 130 and name HB1 )) ( resid 104 and name HE# ) 3.476 1.776 2.246 peak 19918 weight 1.00000E+00 volume 1.99434E+05 ppm1 2.813 ppm2 7.202 !1
ASSI {162} (( resid 97 and name HB1 )) ( resid 104 and name HE# ) 3.218 1.518 3.668 peak 21513 weight 1.00000E+00 volume 3.63487E+05 ppm1 1.508 ppm2 7.185 !2
ASSI {163} ( resid 133 and name HD# ) ( resid 104 and name HE# ) 4.018 2.318 3.007 peak 22513 weight 1.00000E+00 volume 2.10594E+05 ppm1 0.751 ppm2 7.186 !1
ASSI {164} ( resid 108 and name HB# ) (( resid 106 and name HA2 )) 3.361 1.661 3.871 peak 13522 weight 1.00000E+00 volume 1.37299E+05 ppm1 1.515 ppm2 4.130 !3
ASSI {165} (( resid 106 and name HA2 )) (( resid 107 and name HB1 )) 2.939 1.239 2.619 peak 16337 weight 1.00000E+00 volume 4.32635E+05 ppm1 1.853 ppm2 4.073 !2
ASSI {166} (( resid 122 and name HB1 )) (( resid 107 and name HG2 )) 2.997 1.297 2.987 peak 15768 weight 1.00000E+00 volume 3.12929E+05 ppm1 1.837 ppm2 2.781 !2
ASSI {167} (( resid 107 and name HG2 )) ( resid 98 and name HD1#) 3.369 1.669 4.099 peak 18102 weight 1.00000E+00 volume 4.31179E+05 ppm1 0.292 ppm2 1.830 !2
ASSI {168} ( resid 108 and name HE# ) (( resid 97 and name HB1 )) 2.913 1.213 1.674 peak 12891 weight 1.00000E+00 volume 1.28837E+06 ppm1 1.509 ppm2 1.752 !1
ASSI {169} ( resid 108 and name HB# ) ( resid 98 and name HG2#) 3.854 2.154 3.504 peak 13517 weight 1.00000E+00 volume 1.31812E+05 ppm1 1.528 ppm2 0.442 !2
ASSI {170} ( resid 108 and name HE# ) (( resid 97 and name HG2 )) 2.665 0.965 1.575 peak 15882 weight 1.00000E+00 volume 3.40046E+06 ppm1 1.785 ppm2 2.130 !1
ASSI {171} (( resid 122 and name HB2 )) (( resid 109 and name HB2 )) 3.189 1.489 2.149 peak 14378 weight 1.00000E+00 volume 2.25768E+05 ppm1 1.715 ppm2 2.399 !1
ASSI {172} (( resid 109 and name HB1 )) (( resid 110 and name HB2 )) 3.232 1.532 3.172 peak 20005 weight 1.00000E+00 volume 1.85616E+05 ppm1 2.596 ppm2 1.905 !2
ASSI {173} (( resid 110 and name HG1 )) ( resid 96 and name HG2#) 3.902 2.202 2.872 peak 19072 weight 1.00000E+00 volume 1.38451E+05 ppm1 2.029 ppm2 -0.462 !1
ASSI {174} (( resid 111 and name HB )) ( resid 96 and name HG2#) 3.569 1.769 1.769 peak 18278 weight 1.00000E+00 volume 2.68060E+05 ppm1 -0.440 ppm2 4.371
ASSI {175} ( resid 111 and name HG2#) (( resid 98 and name HG11)) 3.373 1.573 1.573 peak 21000 weight 1.00000E+00 volume 3.87210E+05 ppm1 1.467 ppm2 0.698
ASSI {176} ( resid 111 and name HG2#) ( resid 173 and name HE# ) 2.802 1.002 1.002 peak 22884 weight 1.00000E+00 volume 4.01829E+06 ppm1 1.474 ppm2 7.234
ASSI {177} ( resid 112 and name HG2#) ( resid 173 and name HE# ) 4.274 2.574 3.154 peak 12993 weight 1.00000E+00 volume 1.42568E+05 ppm1 1.483 ppm2 7.247 !1
ASSI {178} (( resid 112 and name HB )) (( resid 93 and name HB1 )) 3.357 1.657 3.987 peak 20629 weight 1.00000E+00 volume 1.40897E+05 ppm1 4.957 ppm2 1.982 !3
ASSI {179} (( resid 95 and name HD1 )) (( resid 113 and name HG2 )) 2.896 1.196 4.745 peak 14848 weight 1.00000E+00 volume 4.83265E+05 ppm1 2.460 ppm2 1.724 !3
ASSI {180} (( resid 113 and name HG2 )) ( resid 173 and name HE# ) 3.745 2.045 3.065 peak 14865 weight 1.00000E+00 volume 1.27609E+05 ppm1 2.449 ppm2 7.239 !1
ASSI {181} (( resid 116 and name HD2 )) (( resid 114 and name HB1 )) 2.849 1.149 4.539 peak 15348 weight 1.00000E+00 volume 5.64350E+05 ppm1 3.472 ppm2 3.340 !3
ASSI {182} (( resid 115 and name HB2 )) (( resid 121 and name HG2 )) 3.028 1.328 2.268 peak 19455 weight 1.00000E+00 volume 3.00966E+05 ppm1 1.035 ppm2 1.213 !2
ASSI {183} (( resid 115 and name HB1 )) (( resid 116 and name HG2 )) 2.691 0.991 3.771 peak 19464 weight 1.00000E+00 volume 9.16932E+05 ppm1 2.342 ppm2 2.042 !2
ASSI {184} (( resid 115 and name HB1 )) ( resid 173 and name HE# ) 3.149 1.349 1.349 peak 19486 weight 1.00000E+00 volume 4.68749E+05 ppm1 2.353 ppm2 7.244
ASSI {185} (( resid 115 and name HB2 )) ( resid 173 and name HE# ) 3.088 1.288 1.288 peak 22612 weight 1.00000E+00 volume 5.35968E+05 ppm1 1.038 ppm2 7.234
ASSI {186} (( resid 116 and name HG2 )) (( resid 121 and name HG2 )) 2.73 1.03 2.8 peak 13146 weight 1.00000E+00 volume 8.33872E+05 ppm1 1.169 ppm2 2.049 !2
ASSI {187} (( resid 121 and name HB2 )) (( resid 116 and name HG2 )) 2.642 0.942 4.842 peak 20844 weight 1.00000E+00 volume 1.09486E+06 ppm1 0.885 ppm2 2.044 !4
ASSI {188} (( resid 121 and name HB1 )) (( resid 116 and name HG2 )) 2.573 0.873 3.033 peak 20845 weight 1.00000E+00 volume 1.32729E+06 ppm1 1.531 ppm2 2.046 !3
ASSI {189} (( resid 117 and name HB2 )) (( resid 120 and name HG2 )) 2.883 1.183 2.373 peak 10771 weight 1.00000E+00 volume 5.19325E+05 ppm1 2.257 ppm2 3.519 !1
ASSI {190} ( resid 169 and name HB# ) ( resid 118 and name HD1#) 3.865 2.165 4.205 peak 12714 weight 1.00000E+00 volume 3.82681E+05 ppm1 1.452 ppm2 0.666 !2
ASSI {191} ( resid 118 and name HD1#) (( resid 121 and name HG1 )) 3.434 1.734 2.495 peak 13141 weight 1.00000E+00 volume 3.16017E+05 ppm1 1.539 ppm2 0.677 !1
ASSI {192} ( resid 118 and name HD1#) (( resid 121 and name HG2 )) 3.738 2.038 2.458 peak 13142 weight 1.00000E+00 volume 1.81625E+05 ppm1 1.167 ppm2 0.668 !1
ASSI {193} ( resid 122 and name HD# ) (( resid 118 and name HG12)) 3.521 1.721 1.721 peak 13778 weight 1.00000E+00 volume 1.75901E+05 ppm1 1.533 ppm2 6.596
ASSI {194} (( resid 118 and name HG11)) ( resid 173 and name HE# ) 3.109 1.308 1.308 peak 13781 weight 1.00000E+00 volume 5.15961E+05 ppm1 1.048 ppm2 7.247
ASSI {195} (( resid 118 and name HG12)) ( resid 173 and name HE# ) 3.312 1.612 2.422 peak 13782 weight 1.00000E+00 volume 2.97572E+05 ppm1 1.530 ppm2 7.242 !1
ASSI {196} (( resid 118 and name HB )) ( resid 127 and name HG2#) 2.827 1.127 4.017 peak 14441 weight 1.00000E+00 volume 1.73043E+06 ppm1 1.794 ppm2 0.983 !3
ASSI {197} (( resid 118 and name HB )) (( resid 173 and name HB2 )) 3.536 1.836 4.626 peak 14452 weight 1.00000E+00 volume 9.04024E+04 ppm1 1.791 ppm2 3.779 !2
ASSI {198} (( resid 118 and name HB )) (( resid 171 and name HE22)) 3.133 1.433 2.463 peak 14461 weight 1.00000E+00 volume 2.43931E+05 ppm1 1.788 ppm2 7.132 !2
ASSI {199} (( resid 96 and name HG11)) ( resid 118 and name HD1#) 3.588 1.888 3.368 peak 17896 weight 1.00000E+00 volume 2.43667E+05 ppm1 0.642 ppm2 0.133 !2
ASSI {200} ( resid 118 and name HD1#) (( resid 173 and name HB2 )) 3.688 1.988 2.408 peak 17907 weight 1.00000E+00 volume 2.12032E+05 ppm1 0.637 ppm2 3.777 !1
ASSI {201} ( resid 118 and name HD1#) ( resid 173 and name HE# ) 3.15 1.35 1.35 peak 17919 weight 1.00000E+00 volume 1.48854E+06 ppm1 0.639 ppm2 7.239
ASSI {202} (( resid 119 and name HB1 )) ( resid 125 and name HD# ) 2.478 0.778 5.578 peak 16409 weight 1.00000E+00 volume 1.95510E+06 ppm1 3.230 ppm2 2.081 !3
ASSI {203} (( resid 119 and name HG2 )) (( resid 123 and name HE1 )) 3.147 1.447 3.407 peak 17890 weight 1.00000E+00 volume 2.17553E+05 ppm1 2.651 ppm2 8.571 !2
ASSI {204} ( resid 120 and name HG# ) (( resid 121 and name HG2 )) 3.24 1.54 1.981 peak 13148 weight 1.00000E+00 volume 1.91942E+05 ppm1 1.171 ppm2 2.237 !1
ASSI {205} (( resid 121 and name HG2 )) (( resid 120 and name HB1 )) 2.978 1.278 4.498 peak 15678 weight 1.00000E+00 volume 3.63538E+05 ppm1 1.958 ppm2 1.206 !3
ASSI {206} (( resid 121 and name HG2 )) ( resid 98 and name HD1#) 3.352 1.652 3.072 peak 18098 weight 1.00000E+00 volume 4.31766E+05 ppm1 0.297 ppm2 1.209 !2
ASSI {207} (( resid 122 and name HB1 )) ( resid 125 and name HG# ) 2.793 1.093 4.933 peak 16705 weight 1.00000E+00 volume 6.32453E+05 ppm1 1.704 ppm2 2.758 !1
ASSI {208} (( resid 122 and name HB1 )) (( resid 124 and name HG2 )) 2.656 0.956 1.656 peak 20074 weight 1.00000E+00 volume 1.01815E+06 ppm1 2.552 ppm2 2.762 !1
ASSI {209} (( resid 122 and name HB1 )) (( resid 124 and name HB1 )) 3.055 1.355 2.945 peak 20727 weight 1.00000E+00 volume 2.93109E+05 ppm1 2.787 ppm2 2.173 !2
ASSI {210} (( resid 122 and name HB1 )) ( resid 122 and name HD# ) 2.812 1.112 1.992 peak 20752 weight 1.00000E+00 volume 1.22099E+06 ppm1 2.780 ppm2 6.595 !1
ASSI {211} (( resid 98 and name HG12)) (( resid 124 and name HG2 )) 3.079 1.379 5.249 peak 20064 weight 1.00000E+00 volume 2.86130E+05 ppm1 2.565 ppm2 1.344 !2
ASSI {212} ( resid 126 and name HG# ) (( resid 128 and name HD2 )) 2.748 1.048 3.719 peak 10782 weight 1.00000E+00 volume 8.03408E+05 ppm1 2.214 ppm2 7.217 !3
ASSI {213} ( resid 169 and name HB# ) (( resid 126 and name HB1 )) 3.357 1.558 1.558 peak 12718 weight 1.00000E+00 volume 4.76523E+05 ppm1 1.450 ppm2 1.966
ASSI {214} ( resid 126 and name HG# ) (( resid 168 and name HG1 )) 2.783 1.083 2.933 peak 14469 weight 1.00000E+00 volume 6.64776E+05 ppm1 1.653 ppm2 2.221 !2
ASSI {215} ( resid 126 and name HG# ) ( resid 98 and name HG2#) 3.752 2.052 3.892 peak 17513 weight 1.00000E+00 volume 1.64933E+05 ppm1 2.200 ppm2 0.387 !2
ASSI {216} (( resid 126 and name HB2 )) (( resid 128 and name HD2 )) 2.646 0.946 2.386 peak 19726 weight 1.00000E+00 volume 1.06006E+06 ppm1 2.106 ppm2 7.235 !2
ASSI {217} (( resid 160 and name HD1 )) ( resid 127 and name HG2#) 3.407 1.707 3.617 peak 10904 weight 1.00000E+00 volume 3.79214E+05 ppm1 1.009 ppm2 3.441 !3
ASSI {218} ( resid 127 and name HG2#) (( resid 129 and name HB2 )) 3.208 1.508 2.388 peak 10908 weight 1.00000E+00 volume 6.05140E+05 ppm1 1.009 ppm2 4.258 !1
ASSI {219} ( resid 127 and name HG2#) (( resid 139 and name HZ )) 3.102 1.302 1.302 peak 10918 weight 1.00000E+00 volume 8.11209E+05 ppm1 1.001 ppm2 6.280
ASSI {220} (( resid 127 and name HB )) (( resid 170 and name HB )) 2.442 0.742 2.022 peak 17713 weight 1.00000E+00 volume 2.15308E+06 ppm1 1.486 ppm2 1.590 !2
ASSI {221} (( resid 127 and name HB )) ( resid 139 and name HD# ) 3.808 2.008 2.008 peak 17726 weight 1.00000E+00 volume 9.60025E+04 ppm1 1.503 ppm2 6.163
ASSI {222} (( resid 168 and name HG2 )) (( resid 128 and name HB2 )) 2.939 1.239 3.999 peak 14486 weight 1.00000E+00 volume 4.04909E+05 ppm1 1.699 ppm2 3.176 !3
ASSI {223} (( resid 168 and name HB2 )) (( resid 128 and name HD2 )) 2.913 1.114 1.114 peak 18503 weight 1.00000E+00 volume 4.46783E+05 ppm1 1.673 ppm2 7.224
ASSI {224} (( resid 130 and name HB1 )) (( resid 98 and name HG11)) 3.394 1.694 3.194 peak 19901 weight 1.00000E+00 volume 1.09004E+05 ppm1 2.819 ppm2 0.709 !2
ASSI {225} (( resid 157 and name HB1 )) (( resid 130 and name HB1 )) 3.095 1.395 4.195 peak 22659 weight 1.00000E+00 volume 2.82567E+05 ppm1 2.819 ppm2 3.222 !3
ASSI {226} ( resid 98 and name HG2#) ( resid 131 and name HD# ) 3.865 2.165 4.415 peak 10749 weight 1.00000E+00 volume 1.49507E+05 ppm1 1.686 ppm2 0.384 !2
ASSI {227} ( resid 131 and name HG# ) (( resid 131 and name HB2 )) 2.726 0.926 0.926 peak 19022 weight 1.00000E+00 volume 7.72090E+05 ppm1 1.533 ppm2 1.855
ASSI {228} ( resid 133 and name HD# ) ( resid 96 and name HG2#) 4.006 2.206 2.206 peak 18822 weight 1.00000E+00 volume 3.43342E+05 ppm1 0.751 ppm2 -0.465
ASSI {229} (( resid 134 and name HB1 )) (( resid 94 and name HB2 )) 3.093 1.393 2.232 peak 13036 weight 1.00000E+00 volume 2.74512E+05 ppm1 1.898 ppm2 2.715 !1
ASSI {230} (( resid 134 and name HB2 )) (( resid 137 and name HB1 )) 2.996 1.296 4.616 peak 13038 weight 1.00000E+00 volume 3.52502E+05 ppm1 1.601 ppm2 3.029 !3
ASSI {231} (( resid 94 and name HB2 )) (( resid 134 and name HG1 )) 3.14 1.44 3.07 peak 14828 weight 1.00000E+00 volume 2.20994E+05 ppm1 2.178 ppm2 2.718 !2
ASSI {232} (( resid 94 and name HB2 )) (( resid 134 and name HG2 )) 3.15 1.45 2.86 peak 14829 weight 1.00000E+00 volume 2.10578E+05 ppm1 2.145 ppm2 2.718 !2
ASSI {233} (( resid 94 and name HB1 )) ( resid 134 and name HG# ) 2.965 1.265 2.865 peak 17784 weight 1.00000E+00 volume 3.80869E+05 ppm1 2.774 ppm2 2.158 !2
ASSI {234} (( resid 94 and name HB2 )) ( resid 134 and name HG# ) 3.099 1.399 2.209 peak 17785 weight 1.00000E+00 volume 2.55387E+05 ppm1 2.724 ppm2 2.160 !1
ASSI {235} (( resid 176 and name HG11)) (( resid 135 and name HA2 )) 3.353 1.653 5.713 peak 11727 weight 1.00000E+00 volume 1.45384E+05 ppm1 0.884 ppm2 3.847 !2
ASSI {236} (( resid 135 and name HA1 )) (( resid 89 and name HB2 )) 3.13 1.33 1.33 peak 15062 weight 1.00000E+00 volume 2.47826E+05 ppm1 2.273 ppm2 3.222
ASSI {237} (( resid 136 and name HB )) (( resid 135 and name HA2 )) 3.099 1.399 3.189 peak 16980 weight 1.00000E+00 volume 2.40450E+05 ppm1 1.806 ppm2 3.857 !2
ASSI {238} (( resid 89 and name HD1 )) (( resid 135 and name HA1 )) 3.052 1.352 1.832 peak 20028 weight 1.00000E+00 volume 2.96530E+05 ppm1 3.627 ppm2 3.254 !1
ASSI {239} (( resid 61 and name HG11)) ( resid 136 and name HG1#) 3.201 1.501 2.061 peak 11915 weight 1.00000E+00 volume 6.51946E+05 ppm1 1.163 ppm2 1.006 !1
ASSI {240} (( resid 139 and name HB2 )) ( resid 136 and name HG1#) 3.127 1.427 4.736 peak 12068 weight 1.00000E+00 volume 7.71550E+05 ppm1 0.982 ppm2 3.000 !1
ASSI {241} (( resid 151 and name HB2 )) ( resid 136 and name HG1#) 3.635 1.935 3.535 peak 12476 weight 1.00000E+00 volume 2.21288E+05 ppm1 1.893 ppm2 0.958 !3
ASSI {242} ( resid 136 and name HG1#) (( resid 89 and name HB1 )) 3.444 1.744 3.684 peak 13214 weight 1.00000E+00 volume 3.19730E+05 ppm1 1.999 ppm2 1.008 !2
ASSI {243} ( resid 177 and name HG# ) ( resid 136 and name HG1#) 3.92 2.22 3.5 peak 15711 weight 1.00000E+00 volume 4.29575E+05 ppm1 0.576 ppm2 1.007 !2
ASSI {244} (( resid 89 and name HG1 )) ( resid 136 and name HG1#) 3.137 1.437 2.337 peak 17579 weight 1.00000E+00 volume 7.21550E+05 ppm1 1.904 ppm2 0.954 !2
ASSI {245} (( resid 137 and name HB2 )) ( resid 139 and name HE# ) 3.54 1.84 3.48 peak 12306 weight 1.00000E+00 volume 1.76677E+05 ppm1 2.593 ppm2 5.430 !2
ASSI {246} (( resid 137 and name HB1 )) ( resid 138 and name HD1#) 3.941 2.241 3.711 peak 20900 weight 1.00000E+00 volume 1.25389E+05 ppm1 0.791 ppm2 3.090 !2
ASSI {247} (( resid 137 and name HE3 )) (( resid 176 and name HB )) 2.922 1.222 6.032 peak 22733 weight 1.00000E+00 volume 4.52528E+05 ppm1 1.634 ppm2 7.282 !3
ASSI {248} ( resid 138 and name HG2#) (( resid 176 and name HB )) 3.272 1.572 4.153 peak 20270 weight 1.00000E+00 volume 5.07230E+05 ppm1 1.636 ppm2 0.297 !2
ASSI {249} ( resid 170 and name HG1#) ( resid 139 and name HE# ) 3.322 1.522 1.522 peak 11029 weight 1.00000E+00 volume 9.37366E+05 ppm1 0.476 ppm2 5.425
ASSI {250} ( resid 96 and name HD1#) (( resid 139 and name HB1 )) 3.92 2.22 3.18 peak 15972 weight 1.00000E+00 volume 1.23029E+05 ppm1 3.054 ppm2 -0.523 !1
ASSI {251} (( resid 173 and name HB1 )) ( resid 139 and name HD# ) 3.024 1.224 1.224 peak 17981 weight 1.00000E+00 volume 6.65698E+05 ppm1 3.513 ppm2 6.165
ASSI {252} (( resid 143 and name HB2 )) (( resid 140 and name HB1 )) 3.073 1.373 4.313 peak 13380 weight 1.00000E+00 volume 2.90893E+05 ppm1 2.446 ppm2 3.344 !2
ASSI {253} (( resid 145 and name HB1 )) (( resid 140 and name HB2 )) 3.216 1.516 1.936 peak 14513 weight 1.00000E+00 volume 1.82013E+05 ppm1 3.593 ppm2 2.918 !1
ASSI {254} ( resid 145 and name HD# ) (( resid 140 and name HB1 )) 3.034 1.334 2.704 peak 14533 weight 1.00000E+00 volume 6.07333E+05 ppm1 3.313 ppm2 6.742 !2
ASSI {255} ( resid 145 and name HD# ) (( resid 140 and name HB2 )) 3.274 1.474 1.474 peak 14534 weight 1.00000E+00 volume 3.36728E+05 ppm1 3.593 ppm2 6.742
ASSI {256} (( resid 149 and name HG2 )) ( resid 140 and name HE# ) 3.429 1.629 1.629 peak 21407 weight 1.00000E+00 volume 2.20231E+05 ppm1 2.486 ppm2 6.641
ASSI {257} ( resid 142 and name HD2#) (( resid 146 and name HD1 )) 3.376 1.676 3.386 peak 11750 weight 1.00000E+00 volume 4.05099E+05 ppm1 0.892 ppm2 3.217 !3
ASSI {258} (( resid 145 and name HB1 )) (( resid 143 and name HD2 )) 3.08 1.38 6.68 peak 16488 weight 1.00000E+00 volume 2.55551E+05 ppm1 3.611 ppm2 2.909 !2
ASSI {259} (( resid 147 and name HA2 )) (( resid 143 and name HD2 )) 3.05 1.35 4.88 peak 16517 weight 1.00000E+00 volume 3.16948E+05 ppm1 3.614 ppm2 4.344 !3
ASSI {260} (( resid 146 and name HB2 )) ( resid 143 and name HD# ) 3.126 1.426 1.836 peak 20373 weight 1.00000E+00 volume 2.21865E+05 ppm1 1.915 ppm2 3.640 !1
ASSI {261} ( resid 146 and name HG# ) (( resid 144 and name HD21)) 3.019 1.319 3.129 peak 14648 weight 1.00000E+00 volume 3.09950E+05 ppm1 1.618 ppm2 7.356 !3
ASSI {262} (( resid 144 and name HB1 )) (( resid 174 and name HD1 )) 2.764 1.064 5.873 peak 16669 weight 1.00000E+00 volume 6.69728E+05 ppm1 2.713 ppm2 2.185 !3
ASSI {263} (( resid 174 and name HD1 )) (( resid 145 and name HB1 )) 3.118 1.318 1.318 peak 16740 weight 1.00000E+00 volume 2.61799E+05 ppm1 2.163 ppm2 2.911
ASSI {264} (( resid 174 and name HG2 )) (( resid 145 and name HB2 )) 2.763 1.063 1.812 peak 18792 weight 1.00000E+00 volume 6.87861E+05 ppm1 1.886 ppm2 1.253 !1
ASSI {265} ( resid 146 and name HG# ) (( resid 146 and name HD1 )) 2.098 0.2975 0.2975 peak 14641 weight 1.00000E+00 volume 1.05519E+07 ppm1 1.614 ppm2 3.222
ASSI {266} (( resid 146 and name HB1 )) (( resid 74 and name HG1 )) 3.015 1.315 3.675 peak 20370 weight 1.00000E+00 volume 3.32894E+05 ppm1 1.596 ppm2 2.898 !1
ASSI {267} (( resid 146 and name HB2 )) (( resid 146 and name HD1 )) 2.871 1.071 1.071 peak 20371 weight 1.00000E+00 volume 4.93425E+05 ppm1 1.914 ppm2 3.207
ASSI {268} (( resid 147 and name HA2 )) (( resid 146 and name HB1 )) 3.41 1.71 2.221 peak 20375 weight 1.00000E+00 volume 1.17248E+05 ppm1 1.595 ppm2 4.280 !1
ASSI {269} (( resid 147 and name HA2 )) (( resid 146 and name HB2 )) 3.052 1.352 2.262 peak 20376 weight 1.00000E+00 volume 2.90457E+05 ppm1 1.910 ppm2 4.276 !1
ASSI {270} (( resid 148 and name HG2 )) ( resid 58 and name HD# ) 3.138 1.438 2.467 peak 17337 weight 1.00000E+00 volume 4.93913E+05 ppm1 1.813 ppm2 7.218 !2
ASSI {271} (( resid 74 and name HG1 )) (( resid 149 and name HE21)) 3.384 1.684 2.144 peak 15029 weight 1.00000E+00 volume 1.29628E+05 ppm1 2.872 ppm2 8.283 !1
ASSI {272} (( resid 150 and name HB2 )) (( resid 164 and name HA2 )) 2.972 1.272 5.932 peak 14231 weight 1.00000E+00 volume 4.05434E+05 ppm1 4.548 ppm2 3.562 !3
ASSI {273} (( resid 167 and name HB2 )) ( resid 150 and name HE# ) 3.526 1.826 3.146 peak 17493 weight 1.00000E+00 volume 1.85909E+05 ppm1 3.786 ppm2 6.727 !2
ASSI {274} ( resid 165 and name HB# ) (( resid 150 and name HB2 )) 3.51 1.71 1.71 peak 19984 weight 1.00000E+00 volume 2.77510E+05 ppm1 0.817 ppm2 3.553
ASSI {275} (( resid 157 and name HB1 )) (( resid 159 and name HD2 )) 3.26 1.56 4.37 peak 13114 weight 1.00000E+00 volume 1.73037E+05 ppm1 1.575 ppm2 3.212 !2
ASSI {276} (( resid 157 and name HB2 )) (( resid 160 and name HG2 )) 2.89 1.19 6.99 peak 13413 weight 1.00000E+00 volume 4.59584E+05 ppm1 1.757 ppm2 2.759 !2
ASSI {277} (( resid 157 and name HB1 )) (( resid 159 and name HB2 )) 2.862 1.162 4.452 peak 16246 weight 1.00000E+00 volume 5.26833E+05 ppm1 1.942 ppm2 3.209 !3
ASSI {278} ( resid 158 and name HG# ) ( resid 158 and name HD# ) 2.408 0.608 0.608 peak 14883 weight 1.00000E+00 volume 2.41361E+06 ppm1 3.131 ppm2 1.747
ASSI {279} ( resid 158 and name HD# ) (( resid 158 and name HE )) 2.613 0.813 0.813 peak 14895 weight 1.00000E+00 volume 1.17873E+06 ppm1 3.137 ppm2 7.514
ASSI {280} (( resid 159 and name HG2 )) (( resid 158 and name HB2 )) 2.746 1.046 3.356 peak 17136 weight 1.00000E+00 volume 7.22796E+05 ppm1 1.967 ppm2 1.309 !2
ASSI {281} (( resid 159 and name HG1 )) (( resid 158 and name HB1 )) 2.926 1.226 3.216 peak 17137 weight 1.00000E+00 volume 3.97071E+05 ppm1 1.630 ppm2 1.207 !3
ASSI {282} (( resid 160 and name HD2 )) (( resid 158 and name HB1 )) 3.161 1.461 6.221 peak 17145 weight 1.00000E+00 volume 2.15645E+05 ppm1 1.634 ppm2 4.072 !3
ASSI {283} (( resid 168 and name HD1 )) (( resid 159 and name HB1 )) 3.15 1.45 5.13 peak 16249 weight 1.00000E+00 volume 2.29582E+05 ppm1 1.569 ppm2 3.623 !3
ASSI {284} (( resid 161 and name HB )) (( resid 159 and name HB2 )) 2.965 1.164 1.164 peak 16868 weight 1.00000E+00 volume 3.83412E+05 ppm1 1.661 ppm2 1.962
ASSI {285} (( resid 159 and name HB1 )) ( resid 159 and name HE# ) 2.922 1.222 1.702 peak 22059 weight 1.00000E+00 volume 4.37987E+05 ppm1 1.561 ppm2 2.881 !1
ASSI {286} (( resid 162 and name HB2 )) (( resid 160 and name HG1 )) 2.561 0.861 5.011 peak 13415 weight 1.00000E+00 volume 1.46205E+06 ppm1 1.494 ppm2 3.100 !2
ASSI {287} (( resid 160 and name HD2 )) (( resid 162 and name HB1 )) 3.418 1.718 4.328 peak 18863 weight 1.00000E+00 volume 1.15187E+05 ppm1 3.302 ppm2 4.101 !4
ASSI {288} (( resid 160 and name HD2 )) (( resid 160 and name HG2 )) 2.944 1.143 1.143 peak 19226 weight 1.00000E+00 volume 4.03244E+05 ppm1 1.746 ppm2 4.071
ASSI {289} (( resid 160 and name HD1 )) (( resid 168 and name HD2 )) 3.175 1.475 3.214 peak 21035 weight 1.00000E+00 volume 2.08680E+05 ppm1 3.710 ppm2 3.443 !2
ASSI {290} (( resid 160 and name HD1 )) (( resid 168 and name HD1 )) 3.016 1.316 1.786 peak 21036 weight 1.00000E+00 volume 3.07480E+05 ppm1 3.655 ppm2 3.442 !1
ASSI {291} (( resid 164 and name HA2 )) (( resid 161 and name HB )) 3.347 1.647 2.447 peak 16873 weight 1.00000E+00 volume 1.29582E+05 ppm1 1.653 ppm2 4.543 !1
ASSI {292} ( resid 161 and name HD1#) (( resid 162 and name HB1 )) 3.568 1.868 2.278 peak 18855 weight 1.00000E+00 volume 2.42970E+05 ppm1 3.292 ppm2 0.764 !1
OR {292} (( resid 162 and name HB1 )) ( resid 161 and name HG2#)
ASSI {293} (( resid 163 and name HB1 )) (( resid 163 and name HZ3 )) 3.519 1.719 1.719 peak 17642 weight 1.00000E+00 volume 9.18444E+04 ppm1 2.503 ppm2 6.439
ASSI {294} (( resid 168 and name HD1 )) (( resid 168 and name HG2 )) 2.411 0.611 0.611 peak 14470 weight 1.00000E+00 volume 2.53593E+06 ppm1 1.698 ppm2 3.663
ASSI {295} (( resid 168 and name HD2 )) (( resid 168 and name HG1 )) 2.421 0.721 1.302 peak 14472 weight 1.00000E+00 volume 2.42139E+06 ppm1 1.654 ppm2 3.715 !1
ASSI {296} (( resid 168 and name HD1 )) (( resid 168 and name HG1 )) 2.403 0.6035 0.6035 peak 14473 weight 1.00000E+00 volume 2.57022E+06 ppm1 1.655 ppm2 3.663
ASSI {297} (( resid 168 and name HD2 )) (( resid 168 and name HG2 )) 2.421 0.6205 0.6205 peak 21724 weight 1.00000E+00 volume 2.43833E+06 ppm1 1.697 ppm2 3.716
ASSI {298} (( resid 173 and name HB1 )) (( resid 173 and name HB2 )) 2.764 0.9635 0.9635 peak 17966 weight 1.00000E+00 volume 7.36596E+05 ppm1 3.515 ppm2 3.770
ASSI {299} ( resid 173 and name HD# ) (( resid 173 and name HB2 )) 3.465 1.664 1.664 peak 17984 weight 1.00000E+00 volume 2.07042E+05 ppm1 3.749 ppm2 6.963
ASSI {300} (( resid 173 and name HB2 )) ( resid 98 and name HD1#) 4.105 2.405 3.115 peak 18109 weight 1.00000E+00 volume -8.48585E+04 ppm1 0.296 ppm2 3.713 !1
ASSI {301} ( resid 98 and name HD1#) ( resid 173 and name HE# ) 3.016 1.216 1.216 peak 18121 weight 1.00000E+00 volume 2.13480E+06 ppm1 0.296 ppm2 7.239
ASSI {302} (( resid 174 and name HB1 )) ( resid 175 and name HG# ) 3.293 1.593 3.013 peak 15558 weight 1.00000E+00 volume 1.55237E+05 ppm1 1.729 ppm2 0.523 !3
ASSI {303} (( resid 88 and name HB2 )) ( resid 175 and name HG# ) 3.235 1.535 5.805 peak 10820 weight 1.00000E+00 volume 1.89630E+05 ppm1 1.475 ppm2 0.523 !2
ASSI {304} ( resid 176 and name HD1#) (( resid 175 and name HB2 )) 3.513 1.813 3.253 peak 17598 weight 1.00000E+00 volume 2.91989E+05 ppm1 0.659 ppm2 0.137 !2
ASSI {305} ( resid 177 and name HG# ) (( resid 176 and name HG12)) 3.398 1.698 2.158 peak 15735 weight 1.00000E+00 volume 3.63936E+05 ppm1 0.573 ppm2 1.412 !1
ASSI {306} ( resid 61 and name HG2#) (( resid 178 and name HG2 )) 3.66 1.96 4.26 peak 16148 weight 1.00000E+00 volume 1.99924E+05 ppm1 0.678 ppm2 2.240 !3
!ASSI {307} (( resid 60 and name HB2 )) (( resid 73 and name HD1 )) 3.045 1.345 5.024 peak 16475 weight 1.00000E+00 volume 3.07126E+05 ppm1 3.221 ppm2 6.053 !5
!ASSI {308} (( resid 96 and name HG12)) (( resid 133 and name HB2 )) 2.973 1.273 7.673 peak 14367 weight 1.00000E+00 volume 4.05975E+05 ppm1 1.349 ppm2 0.935 !4
!ASSI {309} (( resid 61 and name HB )) (( resid 151 and name HB2 )) 2.199 0.499 6.029 peak 19667 weight 1.00000E+00 volume 6.00399E+06 ppm1 2.068 ppm2 1.925 !4
!ASSI {310} (( resid 75 and name HA2 )) (( resid 78 and name HB2 )) 3.41 1.71 5.091 peak 20427 weight 1.00000E+00 volume 1.18936E+05 ppm1 3.137 ppm2 3.642 !4
!ASSI {311} (( resid 10 and name HB2 )) (( resid 38 and name HB1 )) 3.0 1.3 6.48 peak 12960 weight 1.00000E+00 volume 3.36444E+05 ppm1 3.182 ppm2 2.349 !2
!ASSI {312} (( resid 73 and name HZ3 )) ( resid 76 and name HD2#) 3.663 1.963 4.364 peak 15103 weight 1.00000E+00 volume 1.98993E+05 ppm1 0.603 ppm2 6.637 !3
!OR {312} (( resid 73 and name HH2 )) ( resid 76 and name HD2#)
!ASSI {313} (( resid 12 and name HG1 )) (( resid 20 and name HB1 )) 3.34 1.64 5.26 peak 19256 weight 1.00000E+00 volume 1.35731E+05 ppm1 2.797 ppm2 1.242 !4
!ASSI {314} (( resid 75 and name HA2 )) ( resid 67 and name HE# ) 3.319 1.619 6.419 peak 13565 weight 1.00000E+00 volume 2.69548E+05 ppm1 3.666 ppm2 6.876 !3
!ASSI {315} (( resid 74 and name HB2 )) (( resid 70 and name HB2 )) 3.067 1.367 5.667 peak 17668 weight 1.00000E+00 volume 3.02345E+05 ppm1 2.803 ppm2 2.166 !4
!ASSI {316} (( resid 116 and name HD2 )) (( resid 173 and name HB2 )) 3.046 1.346 6.506 peak 15372 weight 1.00000E+00 volume 3.39811E+05 ppm1 3.468 ppm2 3.771 !3
!ASSI {317} ( resid 61 and name HG2#) (( resid 174 and name HG2 )) 3.163 1.463 5.513 peak 12335 weight 1.00000E+00 volume 6.51955E+05 ppm1 1.289 ppm2 0.708 !3
!ASSI {318} (( resid 12 and name HG2 )) (( resid 20 and name HB1 )) 3.29 1.59 5.05 peak 19257 weight 1.00000E+00 volume 1.59565E+05 ppm1 2.743 ppm2 1.239 !5
!ASSI {319} (( resid 157 and name HB1 )) (( resid 159 and name HD1 )) 3.109 1.409 5.349 peak 13113 weight 1.00000E+00 volume 2.98919E+05 ppm1 1.611 ppm2 3.211 !5
!ASSI {320} (( resid 137 and name HB2 )) ( resid 175 and name HG# ) 3.488 1.788 6.078 peak 12290 weight 1.00000E+00 volume 8.84857E+04 ppm1 2.596 ppm2 0.522 !4
!ASSI {321} (( resid 8 and name HG12)) (( resid 23 and name HB1 )) 3.567 1.867 4.787 peak 13478 weight 1.00000E+00 volume 9.45934E+04 ppm1 2.452 ppm2 -0.751 !3
!ASSI {322} (( resid 91 and name HA2 )) (( resid 93 and name HG1 )) 2.911 1.211 5.291 peak 17448 weight 1.00000E+00 volume 4.39169E+05 ppm1 2.284 ppm2 4.133 !3
!ASSI {323} (( resid 102 and name HA2 )) (( resid 130 and name HB1 )) 3.138 1.438 4.898 peak 19908 weight 1.00000E+00 volume 2.41101E+05 ppm1 2.823 ppm2 3.812 !3
!ASSI {324} (( resid 133 and name HB2 )) (( resid 155 and name HB2 )) 2.958 1.258 6.038 peak 21980 weight 1.00000E+00 volume 3.70004E+05 ppm1 1.951 ppm2 1.344 !3
!ASSI {325} (( resid 138 and name HG11)) (( resid 175 and name HB2 )) 3.266 1.566 4.976 peak 21162 weight 1.00000E+00 volume 1.79580E+05 ppm1 1.482 ppm2 0.128 !3
!ASSI {326} (( resid 60 and name HB1 )) ( resid 140 and name HD# ) 3.281 1.581 6.521 peak 16478 weight 1.00000E+00 volume 3.37624E+05 ppm1 2.339 ppm2 7.104 !4
!ASSI {327} ( resid 177 and name HG# ) ( resid 90 and name HB# ) 3.864 2.164 4.463 peak 20409 weight 1.00000E+00 volume 1.32308E+05 ppm1 3.886 ppm2 0.540 !3
!ASSI {328} (( resid 178 and name HB2 )) (( resid 63 and name HD1 )) 2.68 0.98 5.72 peak 18386 weight 1.00000E+00 volume 8.76918E+05 ppm1 3.661 ppm2 1.816 !3
!ASSI {329} (( resid 18 and name HA2 )) (( resid 15 and name HB1 )) 3.245 1.545 8.075 peak 17158 weight 1.00000E+00 volume 1.79908E+05 ppm1 4.503 ppm2 2.560 !4
!ASSI {330} (( resid 178 and name HB1 )) ( resid 136 and name HG1#) 3.258 1.558 5.138 peak 17138 weight 1.00000E+00 volume 4.90396E+05 ppm1 1.967 ppm2 1.001 !3
!ASSI {331} (( resid 139 and name HB2 )) (( resid 174 and name HB1 )) 2.486 0.786 8.226 peak 15571 weight 1.00000E+00 volume 1.82373E+06 ppm1 1.731 ppm2 2.994 !3
!ASSI {332} ( resid 170 and name HG1#) (( resid 150 and name HB1 )) 3.851 2.151 4.551 peak 20299 weight 1.00000E+00 volume 1.34186E+05 ppm1 2.524 ppm2 0.501 !3
!ASSI {333} ( resid 5 and name HA# ) ( resid 88 and name HD2#) 3.729 2.029 4.419 peak 13973 weight 1.00000E+00 volume 1.87522E+05 ppm1 3.996 ppm2 0.818 !3
!ASSI {334} (( resid 18 and name HA2 )) (( resid 17 and name HE22)) 3.275 1.575 4.965 peak 17173 weight 1.00000E+00 volume 1.62150E+05 ppm1 4.505 ppm2 6.884 !3
!ASSI {335} (( resid 60 and name HB2 )) (( resid 73 and name HE1 )) 3.401 1.701 5.101 peak 16481 weight 1.00000E+00 volume 1.24982E+05 ppm1 3.221 ppm2 9.957 !3
!ASSI {336} (( resid 69 and name HB1 )) ( resid 74 and name HE# ) 3.051 1.351 6.692 peak 11276 weight 1.00000E+00 volume 8.53486E+05 ppm1 1.769 ppm2 2.404 !4
!ASSI {337} (( resid 70 and name HB2 )) (( resid 76 and name HB1 )) 3.112 1.412 5.112 peak 20330 weight 1.00000E+00 volume 2.75986E+05 ppm1 1.281 ppm2 2.174 !3
!ASSI {338} (( resid 102 and name HA1 )) (( resid 162 and name HB1 )) 2.663 0.963 6.423 peak 14972 weight 1.00000E+00 volume 9.46076E+05 ppm1 3.854 ppm2 3.270 !4
!ASSI {339} ( resid 133 and name HD# ) (( resid 104 and name HB1 )) 3.329 1.629 5.389 peak 18830 weight 1.00000E+00 volume 4.85219E+05 ppm1 0.751 ppm2 2.922 !3
!ASSI {340} (( resid 108 and name HG1 )) ( resid 104 and name HE# ) 3.016 1.316 5.386 peak 22040 weight 1.00000E+00 volume 6.69945E+05 ppm1 1.454 ppm2 7.184 !3
!ASSI {341} (( resid 148 and name HD2 )) (( resid 57 and name HA2 )) 3.098 1.398 5.418 peak 12683 weight 1.00000E+00 volume 2.67185E+05 ppm1 3.127 ppm2 4.271 !3
!ASSI {342} (( resid 167 and name HB2 )) (( resid 148 and name HD2 )) 3.163 1.463 6.053 peak 17472 weight 1.00000E+00 volume 2.11141E+05 ppm1 3.770 ppm2 3.103 !4
!ASSI {343} (( resid 149 and name HB1 )) (( resid 74 and name HG1 )) 3.067 1.367 5.637 peak 15011 weight 1.00000E+00 volume 2.82837E+05 ppm1 2.873 ppm2 1.782 !3
!ASSI {344} (( resid 139 and name HB2 )) (( resid 151 and name HG )) 2.992 1.292 5.492 peak 18365 weight 1.00000E+00 volume 3.42614E+05 ppm1 1.358 ppm2 2.938 !3
!ASSI {345} (( resid 23 and name HB2 )) ( resid 85 and name HB# ) 3.617 1.917 5.327 peak 16894 weight 1.00000E+00 volume 2.14260E+05 ppm1 0.140 ppm2 3.019 !4
!ASSI {346} ( resid 170 and name HG1#) (( resid 115 and name HB2 )) 3.896 2.196 4.876 peak 19459 weight 1.00000E+00 volume 1.13016E+05 ppm1 1.036 ppm2 0.449 !3
!ASSI {347} (( resid 116 and name HD2 )) (( resid 174 and name HB2 )) 3.155 1.455 5.856 peak 15362 weight 1.00000E+00 volume 2.40185E+05 ppm1 3.466 ppm2 1.692 !3
!ASSI {348} (( resid 89 and name HD2 )) (( resid 91 and name HA2 )) 2.787 1.087 7.487 peak 20107 weight 1.00000E+00 volume 6.80718E+05 ppm1 4.161 ppm2 3.693 !3
!ASSI {349} (( resid 127 and name HG11)) (( resid 100 and name HG1 )) 3.272 1.572 4.963 peak 19114 weight 1.00000E+00 volume 1.64258E+05 ppm1 2.696 ppm2 0.818 !3
!ASSI {350} (( resid 98 and name HG11)) (( resid 127 and name HB )) 2.928 1.228 5.248 peak 17718 weight 1.00000E+00 volume 4.12185E+05 ppm1 1.487 ppm2 0.713 !2
!ASSI {351} (( resid 134 and name HB2 )) ( resid 175 and name HG# ) 3.402 1.702 5.043 peak 13030 weight 1.00000E+00 volume 1.33509E+05 ppm1 1.590 ppm2 0.528 !3
!ASSI {352} (( resid 148 and name HB1 )) (( resid 57 and name HA1 )) 2.975 1.275 7.525 peak 12123 weight 1.00000E+00 volume 3.76344E+05 ppm1 1.666 ppm2 3.647 !3
!ASSI {353} (( resid 148 and name HG2 )) (( resid 163 and name HD1 )) 3.478 1.778 6.288 peak 19504 weight 1.00000E+00 volume 1.04427E+05 ppm1 1.803 ppm2 6.216 !3
!ASSI {354} (( resid 178 and name HB2 )) (( resid 63 and name HD2 )) 3.207 1.507 5.097 peak 18387 weight 1.00000E+00 volume 1.96996E+05 ppm1 4.155 ppm2 1.801 !3
!ASSI {355} (( resid 53 and name HB1 )) (( resid 79 and name HD2 )) 3.044 1.344 5.674 peak 18704 weight 1.00000E+00 volume 3.25938E+05 ppm1 1.598 ppm2 3.146 !3
!ASSI {356} (( resid 16 and name HB1 )) (( resid 67 and name HB1 )) 3.064 1.364 6.184 peak 17022 weight 1.00000E+00 volume 2.95405E+05 ppm1 3.802 ppm2 2.977 !3
!ASSI {357} ( resid 88 and name HD2#) (( resid 47 and name HZ3 )) 3.635 1.935 5.925 peak 20699 weight 1.00000E+00 volume 2.21849E+05 ppm1 0.786 ppm2 6.825 !2
!ASSI {358} ( resid 72 and name HD# ) (( resid 74 and name HG1 )) 2.814 1.114 6.674 peak 17183 weight 1.00000E+00 volume 5.75987E+05 ppm1 3.424 ppm2 2.906 !4
!ASSI {359} (( resid 116 and name HD1 )) ( resid 96 and name HG2#) 3.619 1.919 5.578 peak 18277 weight 1.00000E+00 volume 2.31642E+05 ppm1 -0.439 ppm2 3.982 !3
!ASSI {360} (( resid 138 and name HG11)) (( resid 63 and name HD2 )) 2.946 1.246 6.286 peak 18391 weight 1.00000E+00 volume 3.76291E+05 ppm1 4.151 ppm2 1.458 !3
!ASSI {361} ( resid 58 and name HE# ) ( resid 166 and name HB# ) 4.051 2.351 4.151 peak 11973 weight 1.00000E+00 volume 1.75092E+05 ppm1 1.436 ppm2 6.863 !2
!ASSI {362} ( resid 172 and name HB# ) (( resid 170 and name HB )) 3.175 1.475 5.544 peak 19423 weight 1.00000E+00 volume 2.10915E+05 ppm1 1.611 ppm2 4.243 !4
!ASSI {363} (( resid 71 and name HB1 )) (( resid 74 and name HG2 )) 3.085 1.385 5.175 peak 19223 weight 1.00000E+00 volume 2.65305E+05 ppm1 1.829 ppm2 2.630 !3
!ASSI {364} (( resid 8 and name HB )) ( resid 80 and name HD2#) 3.633 1.933 4.703 peak 11092 weight 1.00000E+00 volume 2.21623E+05 ppm1 0.872 ppm2 -0.396 !2
!ASSI {365} (( resid 62 and name HG )) (( resid 74 and name HG1 )) 3.271 1.571 4.971 peak 15014 weight 1.00000E+00 volume 1.60098E+05 ppm1 2.877 ppm2 1.139 !3
!ASSI {366} (( resid 125 and name HB2 )) (( resid 124 and name HG1 )) 2.64 0.94 6.191 peak 21497 weight 1.00000E+00 volume 1.09785E+06 ppm1 1.918 ppm2 2.607 !3
!ASSI {367} (( resid 137 and name HB1 )) ( resid 175 and name HG# ) 3.466 1.766 6.266 peak 12291 weight 1.00000E+00 volume 1.06008E+05 ppm1 3.052 ppm2 0.524 !3
!ASSI {368} ( resid 30 and name HD# ) (( resid 12 and name HG1 )) 3.519 1.819 6.88 peak 19287 weight 1.00000E+00 volume 1.74505E+05 ppm1 2.798 ppm2 6.878 !4
!ASSI {369} (( resid 23 and name HB1 )) (( resid 43 and name HB2 )) 2.726 1.026 8.146 peak 13461 weight 1.00000E+00 volume 8.10420E+05 ppm1 2.457 ppm2 1.935 !4
!ASSI {370} (( resid 34 and name HB2 )) ( resid 40 and name HG2#) 3.744 2.044 6.823 peak 14311 weight 1.00000E+00 volume 1.59975E+05 ppm1 1.301 ppm2 0.275 !4
!ASSI {371} (( resid 36 and name HB1 )) (( resid 77 and name HD22)) 3.096 1.396 7.436 peak 17711 weight 1.00000E+00 volume 2.47862E+05 ppm1 2.052 ppm2 7.192 !4
!ASSI {372} (( resid 72 and name HB2 )) (( resid 63 and name HD2 )) 3.504 1.804 6.604 peak 14415 weight 1.00000E+00 volume 1.05463E+05 ppm1 2.438 ppm2 4.180 !3
!!ASSI {373} (( resid 75 and name HA1 )) (( resid 49 and name HB )) 2.834 1.134 8.874 peak 21353 weight 1.00000E+00 volume 5.57180E+05 ppm1 2.309 ppm2 2.832 !3
!!ASSI {374} (( resid 78 and name HB2 )) (( resid 73 and name HB1 )) 3.142 1.442 7.382 peak 12500 weight 1.00000E+00 volume 2.45387E+05 ppm1 2.561 ppm2 3.111 !3
!ASSI {375} (( resid 118 and name HG12)) (( resid 143 and name HD2 )) 3.144 1.444 8.314 peak 13769 weight 1.00000E+00 volume 2.28999E+05 ppm1 1.529 ppm2 3.635 !3
!!ASSI {376} (( resid 144 and name HB1 )) (( resid 120 and name HB2 )) 2.994 1.294 8.303 peak 15688 weight 1.00000E+00 volume 3.56616E+05 ppm1 1.860 ppm2 2.693 !4
!ASSI {377} (( resid 176 and name HG12)) (( resid 135 and name HA2 )) 3.439 1.739 7.479 peak 11725 weight 1.00000E+00 volume 1.15722E+05 ppm1 1.379 ppm2 3.850 !3
!ASSI {378} ( resid 152 and name HD# ) (( resid 135 and name HA2 )) 3.674 1.974 6.464 peak 15636 weight 1.00000E+00 volume 1.91277E+05 ppm1 -0.565 ppm2 3.851 !3
!ASSI {379} (( resid 148 and name HB1 )) (( resid 164 and name HA2 )) 2.753 1.053 8.973 peak 12125 weight 1.00000E+00 volume 7.05797E+05 ppm1 1.669 ppm2 4.593 !3
!ASSI {380} (( resid 15 and name HB2 )) (( resid 66 and name HG1 )) 3.306 1.606 7.376 peak 14779 weight 1.00000E+00 volume 1.57761E+05 ppm1 1.897 ppm2 2.791 !1
ASSI {0} (( resid 2 and name HN )) (( resid 4 and name HN )) 3.584 1.884 3.384 peak 7618 weight 1.00000E+00 volume 1.79027E+05 ppm1 8.723 ppm2 8.212 !2
ASSI {1} (( resid 2 and name HN )) (( resid 2 and name HA )) 3.373 1.573 1.573 peak 7620 weight 1.00000E+00 volume 2.69936E+05 ppm1 8.717 ppm2 4.530
ASSI {2} (( resid 3 and name HN )) (( resid 2 and name HA )) 2.275 0.575 1.305 peak 9776 weight 1.00000E+00 volume 1.04253E+07 ppm1 8.680 ppm2 4.522 !1
ASSI {3} (( resid 4 and name HN )) (( resid 2 and name HB1 )) 3.033 1.333 3.583 peak 9835 weight 1.00000E+00 volume 7.47720E+05 ppm1 8.226 ppm2 3.877 !3
ASSI {4} (( resid 4 and name HN )) (( resid 3 and name HN )) 2.493 0.793 2.313 peak 5100 weight 1.00000E+00 volume 4.37972E+06 ppm1 8.226 ppm2 8.674 !2
ASSI {5} (( resid 4 and name HN )) (( resid 3 and name HA )) 2.173 0.473 1.403 peak 5103 weight 1.00000E+00 volume 1.64537E+07 ppm1 8.226 ppm2 4.431 !1
ASSI {6} (( resid 4 and name HN )) (( resid 3 and name HB2 )) 2.727 1.027 1.607 peak 5108 weight 1.00000E+00 volume 1.85927E+06 ppm1 8.227 ppm2 1.797 !1
ASSI {7} (( resid 4 and name HN )) ( resid 3 and name HD# ) 3.213 1.513 3.663 peak 5109 weight 1.00000E+00 volume 4.89961E+05 ppm1 8.225 ppm2 1.672 !2
ASSI {8} (( resid 4 and name HN )) (( resid 3 and name HG2 )) 2.752 1.052 2.162 peak 5110 weight 1.00000E+00 volume 1.69521E+06 ppm1 8.229 ppm2 1.454 !1
ASSI {9} (( resid 5 and name HN )) ( resid 3 and name HG# ) 3.156 1.456 4.796 peak 6582 weight 1.00000E+00 volume 5.05631E+05 ppm1 8.317 ppm2 1.458 !3
ASSI {10} (( resid 3 and name HN )) (( resid 3 and name HA )) 2.507 0.7075 0.7075 peak 9777 weight 1.00000E+00 volume 4.19494E+06 ppm1 8.680 ppm2 4.422
ASSI {11} (( resid 3 and name HN )) (( resid 3 and name HB1 )) 2.647 0.947 2.327 peak 9779 weight 1.00000E+00 volume 2.47512E+06 ppm1 8.680 ppm2 1.910 !2
ASSI {12} (( resid 3 and name HN )) (( resid 3 and name HB2 )) 2.445 0.745 2.235 peak 9780 weight 1.00000E+00 volume 5.16383E+06 ppm1 8.680 ppm2 1.798 !2
ASSI {13} (( resid 3 and name HN )) ( resid 3 and name HD# ) 2.926 1.226 1.806 peak 9781 weight 1.00000E+00 volume 1.11595E+06 ppm1 8.680 ppm2 1.677 !1
ASSI {14} (( resid 3 and name HN )) (( resid 3 and name HG1 )) 2.693 0.893 0.893 peak 9782 weight 1.00000E+00 volume 2.04120E+06 ppm1 8.680 ppm2 1.473
ASSI {15} (( resid 4 and name HN )) (( resid 3 and name HB1 )) 2.715 1.015 2.805 peak 9836 weight 1.00000E+00 volume 1.95522E+06 ppm1 8.227 ppm2 1.912 !2
ASSI {16} (( resid 4 and name HN )) (( resid 4 and name HB )) 2.46 0.76 1.47 peak 5104 weight 1.00000E+00 volume 4.78557E+06 ppm1 8.225 ppm2 4.301 !1
ASSI {17} ( resid 5 and name HA# ) (( resid 4 and name HN )) 2.814 1.114 3.324 peak 5105 weight 1.00000E+00 volume 1.37741E+06 ppm1 8.226 ppm2 4.001 !2
ASSI {18} (( resid 4 and name HN )) ( resid 4 and name HG2#) 2.596 0.896 1.356 peak 5111 weight 1.00000E+00 volume 8.87226E+06 ppm1 8.227 ppm2 1.218 !1
ASSI {19} (( resid 5 and name HN )) (( resid 4 and name HN )) 2.237 0.537 3.167 peak 6573 weight 1.00000E+00 volume 1.26369E+07 ppm1 8.311 ppm2 8.230 !2
ASSI {20} (( resid 5 and name HN )) (( resid 4 and name HA )) 2.287 0.587 1.446 peak 6578 weight 1.00000E+00 volume 9.69201E+06 ppm1 8.313 ppm2 4.370 !1
ASSI {21} (( resid 5 and name HN )) ( resid 4 and name HG2#) 3.019 1.219 1.219 peak 6583 weight 1.00000E+00 volume 2.30871E+06 ppm1 8.314 ppm2 1.214
ASSI {22} (( resid 6 and name HN )) (( resid 4 and name HB )) 3.064 1.364 4.364 peak 8950 weight 1.00000E+00 volume 6.47275E+05 ppm1 8.122 ppm2 4.298 !4
ASSI {23} (( resid 5 and name HN )) (( resid 6 and name HN )) 2.432 0.732 3.432 peak 6572 weight 1.00000E+00 volume 5.51490E+06 ppm1 8.312 ppm2 8.123 !2
ASSI {24} (( resid 5 and name HN )) ( resid 5 and name HA# ) 2.124 0.3245 0.3245 peak 6581 weight 1.00000E+00 volume 2.07413E+07 ppm1 8.313 ppm2 3.995
ASSI {25} (( resid 5 and name HN )) ( resid 6 and name HG2#) 3.384 1.584 1.584 peak 6584 weight 1.00000E+00 volume 8.77463E+05 ppm1 8.313 ppm2 0.987
ASSI {26} ( resid 5 and name HA# ) (( resid 6 and name HN )) 2.141 0.441 0.841 peak 8954 weight 1.00000E+00 volume 1.91850E+07 ppm1 8.126 ppm2 3.994 !1
ASSI {27} ( resid 6 and name HG2#) (( resid 86 and name HN )) 3.947 2.147 2.147 peak 5477 weight 1.00000E+00 volume 2.37127E+05 ppm1 8.081 ppm2 1.001
ASSI {28} (( resid 7 and name HN )) (( resid 6 and name HA )) 2.583 0.7825 0.7825 peak 7130 weight 1.00000E+00 volume 2.95232E+06 ppm1 8.599 ppm2 4.535
ASSI {29} ( resid 6 and name HG2#) (( resid 7 and name HN )) 3.252 1.452 1.452 peak 7148 weight 1.00000E+00 volume 1.21394E+06 ppm1 8.594 ppm2 0.994
ASSI {30} (( resid 6 and name HN )) (( resid 7 and name HN )) 2.872 1.172 1.751 peak 8945 weight 1.00000E+00 volume 1.16735E+06 ppm1 8.125 ppm2 8.578 !1
ASSI {31} (( resid 6 and name HN )) (( resid 6 and name HA )) 2.593 0.7925 0.7925 peak 8949 weight 1.00000E+00 volume 2.94000E+06 ppm1 8.126 ppm2 4.531
ASSI {32} ( resid 7 and name HD# ) (( resid 6 and name HN )) 3.296 1.596 5.337 peak 8960 weight 1.00000E+00 volume 3.58825E+05 ppm1 8.115 ppm2 1.460 !3
ASSI {33} (( resid 7 and name HB1 )) (( resid 6 and name HN )) 3.322 1.622 2.602 peak 8961 weight 1.00000E+00 volume 3.55076E+05 ppm1 8.125 ppm2 1.716 !1
ASSI {34} (( resid 7 and name HB2 )) (( resid 6 and name HN )) 3.34 1.64 3.449 peak 8962 weight 1.00000E+00 volume 3.16352E+05 ppm1 8.126 ppm2 1.646 !2
ASSI {35} ( resid 6 and name HG2#) (( resid 6 and name HN )) 2.587 0.787 0.787 peak 8964 weight 1.00000E+00 volume 9.23469E+06 ppm1 8.126 ppm2 0.993
ASSI {36} ( resid 85 and name HB# ) (( resid 6 and name HN )) 3.946 2.145 2.145 peak 8965 weight 1.00000E+00 volume 2.59011E+05 ppm1 8.125 ppm2 0.144
ASSI {37} (( resid 7 and name HN )) (( resid 7 and name HA )) 3.077 1.277 1.277 peak 7129 weight 1.00000E+00 volume 6.10051E+05 ppm1 8.597 ppm2 4.997
ASSI {38} (( resid 8 and name HA )) (( resid 7 and name HN )) 2.895 1.195 2.435 peak 7131 weight 1.00000E+00 volume 9.57131E+05 ppm1 8.595 ppm2 4.470 !2
ASSI {39} (( resid 7 and name HE2 )) (( resid 7 and name HN )) 3.582 1.882 3.212 peak 7137 weight 1.00000E+00 volume 1.64141E+05 ppm1 8.604 ppm2 2.713 !2
ASSI {40} (( resid 7 and name HB2 )) (( resid 7 and name HN )) 2.97 1.169 1.169 peak 7143 weight 1.00000E+00 volume 8.24454E+05 ppm1 8.598 ppm2 1.635
ASSI {41} (( resid 7 and name HB1 )) (( resid 7 and name HN )) 3.0 1.2 1.2 peak 7144 weight 1.00000E+00 volume 7.36877E+05 ppm1 8.596 ppm2 1.711
ASSI {42} ( resid 8 and name HG2#) (( resid 7 and name HN )) 3.838 2.038 2.038 peak 7150 weight 1.00000E+00 volume 3.17207E+05 ppm1 8.590 ppm2 -0.545
ASSI {43} (( resid 8 and name HN )) (( resid 7 and name HN )) 2.974 1.274 1.594 peak 7683 weight 1.00000E+00 volume 8.36943E+05 ppm1 8.466 ppm2 8.582 !1
ASSI {44} (( resid 8 and name HN )) (( resid 7 and name HE2 )) 3.484 1.683 1.683 peak 7701 weight 1.00000E+00 volume 2.19945E+05 ppm1 8.458 ppm2 2.730
ASSI {45} (( resid 7 and name HB2 )) (( resid 8 and name HN )) 2.943 1.143 1.143 peak 7704 weight 1.00000E+00 volume 9.38335E+05 ppm1 8.463 ppm2 1.634
ASSI {46} (( resid 8 and name HN )) (( resid 7 and name HD2 )) 3.075 1.275 1.275 peak 7706 weight 1.00000E+00 volume 6.36219E+05 ppm1 8.463 ppm2 1.481
ASSI {47} (( resid 8 and name HN )) (( resid 7 and name HG1 )) 2.751 0.951 0.951 peak 7707 weight 1.00000E+00 volume 1.65273E+06 ppm1 8.463 ppm2 1.201
ASSI {48} (( resid 7 and name HG1 )) (( resid 7 and name HN )) 3.026 1.326 1.816 peak 10551 weight 1.00000E+00 volume 7.27206E+05 ppm1 8.600 ppm2 1.216 !1
ASSI {49} (( resid 9 and name HN )) ( resid 8 and name HD1#) 3.252 1.452 1.452 peak 7439 weight 1.00000E+00 volume 1.22033E+06 ppm1 8.357 ppm2 -0.085
ASSI {50} (( resid 9 and name HN )) ( resid 8 and name HG2#) 3.266 1.466 1.466 peak 7442 weight 1.00000E+00 volume 1.16821E+06 ppm1 8.360 ppm2 -0.557
ASSI {51} (( resid 9 and name HN )) (( resid 8 and name HN )) 3.096 1.296 1.296 peak 7682 weight 1.00000E+00 volume 5.81508E+05 ppm1 8.461 ppm2 8.352
ASSI {52} (( resid 8 and name HN )) (( resid 9 and name HA )) 3.308 1.508 1.508 peak 7694 weight 1.00000E+00 volume 3.31822E+05 ppm1 8.463 ppm2 4.615
ASSI {53} (( resid 8 and name HN )) ( resid 9 and name HG2#) 3.993 2.193 2.193 peak 7711 weight 1.00000E+00 volume 2.27500E+05 ppm1 8.471 ppm2 0.543
ASSI {54} (( resid 8 and name HN )) ( resid 8 and name HD1#) 3.718 1.918 1.918 peak 7713 weight 1.00000E+00 volume 3.95328E+05 ppm1 8.458 ppm2 -0.089
ASSI {55} (( resid 8 and name HN )) ( resid 8 and name HG2#) 2.953 1.153 1.153 peak 7717 weight 1.00000E+00 volume 2.74969E+06 ppm1 8.463 ppm2 -0.559
ASSI {56} (( resid 8 and name HN )) (( resid 8 and name HG12)) 3.357 1.557 1.557 peak 7718 weight 1.00000E+00 volume 3.08089E+05 ppm1 8.456 ppm2 -0.788
ASSI {57} (( resid 9 and name HN )) (( resid 9 and name HA )) 3.035 1.236 1.236 peak 7417 weight 1.00000E+00 volume 7.07624E+05 ppm1 8.360 ppm2 4.604
ASSI {58} (( resid 9 and name HN )) (( resid 9 and name HB )) 2.835 1.035 1.035 peak 7421 weight 1.00000E+00 volume 1.27764E+06 ppm1 8.356 ppm2 3.528
ASSI {59} (( resid 11 and name HN )) (( resid 10 and name HB2 )) 2.95 1.25 1.58 peak 4982 weight 1.00000E+00 volume 8.90391E+05 ppm1 9.015 ppm2 3.166 !1
ASSI {60} (( resid 13 and name HN )) (( resid 10 and name HA )) 3.129 1.429 4.739 peak 5124 weight 1.00000E+00 volume 5.26699E+05 ppm1 8.062 ppm2 4.659 !2
ASSI {61} (( resid 23 and name HN )) (( resid 10 and name HN )) 3.12 1.42 3.69 peak 5249 weight 1.00000E+00 volume 4.95911E+05 ppm1 8.693 ppm2 8.760 !2
ASSI {62} (( resid 10 and name HN )) ( resid 11 and name HD# ) 3.622 1.822 1.822 peak 5258 weight 1.00000E+00 volume 3.31081E+05 ppm1 8.687 ppm2 6.746
ASSI {63} (( resid 10 and name HN )) (( resid 20 and name HA )) 3.331 1.531 1.531 peak 5259 weight 1.00000E+00 volume 3.21531E+05 ppm1 8.691 ppm2 5.716
ASSI {64} (( resid 8 and name HA )) (( resid 10 and name HN )) 3.498 1.798 2.668 peak 5262 weight 1.00000E+00 volume 1.94166E+05 ppm1 8.699 ppm2 4.484 !1
ASSI {65} (( resid 9 and name HB )) (( resid 10 and name HN )) 3.375 1.575 1.575 peak 5264 weight 1.00000E+00 volume 2.95836E+05 ppm1 8.698 ppm2 3.511
ASSI {66} (( resid 10 and name HB2 )) (( resid 10 and name HN )) 3.008 1.208 1.208 peak 5265 weight 1.00000E+00 volume 7.73328E+05 ppm1 8.694 ppm2 3.163
ASSI {67} (( resid 10 and name HB1 )) (( resid 10 and name HN )) 2.998 1.198 1.198 peak 5267 weight 1.00000E+00 volume 7.71757E+05 ppm1 8.696 ppm2 2.559
ASSI {68} ( resid 9 and name HG2#) (( resid 10 and name HN )) 3.09 1.29 1.29 peak 5273 weight 1.00000E+00 volume 1.84968E+06 ppm1 8.697 ppm2 0.544
ASSI {69} (( resid 22 and name HN )) (( resid 10 and name HN )) 3.432 1.732 2.072 peak 5486 weight 1.00000E+00 volume 2.48101E+05 ppm1 8.685 ppm2 7.536 !1
ASSI {70} (( resid 10 and name HN )) (( resid 20 and name HD1 )) 3.41 1.71 2.67 peak 5491 weight 1.00000E+00 volume 2.62298E+05 ppm1 8.692 ppm2 3.003 !2
ASSI {71} (( resid 21 and name HB1 )) (( resid 10 and name HN )) 3.376 1.576 1.576 peak 5492 weight 1.00000E+00 volume 2.77647E+05 ppm1 8.697 ppm2 2.410
ASSI {72} (( resid 40 and name HG11)) (( resid 10 and name HN )) 3.33 1.63 2.32 peak 5493 weight 1.00000E+00 volume 3.09268E+05 ppm1 8.688 ppm2 1.399 !1
ASSI {73} (( resid 20 and name HG1 )) (( resid 10 and name HN )) 3.484 1.784 3.013 peak 5494 weight 1.00000E+00 volume 2.24677E+05 ppm1 8.682 ppm2 1.476 !2
ASSI {74} ( resid 40 and name HG2#) (( resid 10 and name HN )) 4.057 2.257 2.257 peak 5498 weight 1.00000E+00 volume 1.95068E+05 ppm1 8.682 ppm2 0.239
ASSI {75} (( resid 9 and name HN )) (( resid 10 and name HN )) 3.332 1.532 1.532 peak 7406 weight 1.00000E+00 volume 3.20841E+05 ppm1 8.347 ppm2 8.686
ASSI {76} (( resid 40 and name HN )) ( resid 10 and name HD# ) 3.718 2.018 3.338 peak 7584 weight 1.00000E+00 volume 2.63725E+05 ppm1 9.089 ppm2 6.533 !2
ASSI {77} (( resid 8 and name HN )) ( resid 10 and name HE# ) 3.745 1.945 1.945 peak 7686 weight 1.00000E+00 volume 2.65316E+05 ppm1 8.466 ppm2 7.067
ASSI {78} (( resid 21 and name HN )) (( resid 10 and name HN )) 2.822 1.022 1.022 peak 8221 weight 1.00000E+00 volume 1.35518E+06 ppm1 8.933 ppm2 8.695
ASSI {79} (( resid 21 and name HN )) (( resid 10 and name HB2 )) 3.064 1.264 1.264 peak 8246 weight 1.00000E+00 volume 6.59278E+05 ppm1 8.929 ppm2 3.148
ASSI {80} (( resid 21 and name HN )) (( resid 10 and name HB1 )) 3.056 1.356 2.916 peak 8253 weight 1.00000E+00 volume 6.48985E+05 ppm1 8.929 ppm2 2.561 !2
ASSI {81} (( resid 10 and name HB2 )) (( resid 38 and name HN )) 3.264 1.564 2.544 peak 8475 weight 1.00000E+00 volume 3.78729E+05 ppm1 8.494 ppm2 3.163 !1
ASSI {82} (( resid 37 and name HN )) ( resid 10 and name HD# ) 3.539 1.839 3.149 peak 9005 weight 1.00000E+00 volume 3.81378E+05 ppm1 9.788 ppm2 6.528 !1
ASSI {83} (( resid 10 and name HN )) ( resid 40 and name HD1#) 3.682 1.882 1.882 peak 9888 weight 1.00000E+00 volume 4.57831E+05 ppm1 8.701 ppm2 -0.581
ASSI {84} (( resid 11 and name HN )) ( resid 30 and name HD# ) 3.559 1.859 4.929 peak 4970 weight 1.00000E+00 volume 3.59861E+05 ppm1 9.017 ppm2 6.860 !2
ASSI {85} (( resid 11 and name HN )) (( resid 37 and name HA )) 3.094 1.294 1.294 peak 4972 weight 1.00000E+00 volume 5.95150E+05 ppm1 9.015 ppm2 5.334
ASSI {86} (( resid 11 and name HA )) (( resid 11 and name HN )) 3.096 1.296 1.296 peak 4973 weight 1.00000E+00 volume 5.88821E+05 ppm1 9.014 ppm2 5.449
ASSI {87} (( resid 11 and name HN )) (( resid 9 and name HA )) 2.765 1.065 3.015 peak 4976 weight 1.00000E+00 volume 1.60260E+06 ppm1 9.015 ppm2 4.604 !1
ASSI {88} (( resid 41 and name HN )) (( resid 11 and name HN )) 2.457 0.757 3.797 peak 4979 weight 1.00000E+00 volume 4.77230E+06 ppm1 9.013 ppm2 9.013 !3
ASSI {89} (( resid 11 and name HB1 )) (( resid 11 and name HN )) 3.143 1.343 1.343 peak 4980 weight 1.00000E+00 volume 5.27453E+05 ppm1 9.014 ppm2 3.408
ASSI {90} (( resid 40 and name HG11)) (( resid 11 and name HN )) 3.316 1.515 1.515 peak 4986 weight 1.00000E+00 volume 3.38934E+05 ppm1 9.011 ppm2 1.402
ASSI {91} ( resid 34 and name HD1#) (( resid 11 and name HN )) 3.812 2.012 2.012 peak 4988 weight 1.00000E+00 volume 3.08890E+05 ppm1 9.012 ppm2 0.775
ASSI {92} ( resid 9 and name HG2#) (( resid 11 and name HN )) 3.976 2.176 2.176 peak 4989 weight 1.00000E+00 volume 2.52846E+05 ppm1 9.018 ppm2 0.544
ASSI {93} ( resid 40 and name HG2#) (( resid 11 and name HN )) 3.881 2.082 2.082 peak 4990 weight 1.00000E+00 volume 2.90471E+05 ppm1 9.015 ppm2 0.242
ASSI {94} (( resid 11 and name HN )) ( resid 40 and name HD1#) 3.808 2.008 2.008 peak 4991 weight 1.00000E+00 volume 3.19706E+05 ppm1 9.010 ppm2 -0.589
ASSI {95} (( resid 11 and name HB1 )) (( resid 13 and name HN )) 3.234 1.433 1.433 peak 5127 weight 1.00000E+00 volume 4.13731E+05 ppm1 8.062 ppm2 3.413
ASSI {96} (( resid 11 and name HB2 )) (( resid 13 and name HN )) 2.912 1.212 1.802 peak 5128 weight 1.00000E+00 volume 1.03506E+06 ppm1 8.064 ppm2 3.207 !1
ASSI {97} (( resid 11 and name HN )) (( resid 13 and name HN )) 3.208 1.508 2.628 peak 5439 weight 1.00000E+00 volume 4.47608E+05 ppm1 9.015 ppm2 8.058 !1
ASSI {98} (( resid 11 and name HN )) (( resid 20 and name HA )) 3.222 1.522 2.502 peak 5441 weight 1.00000E+00 volume 4.22095E+05 ppm1 9.014 ppm2 5.707 !1
ASSI {99} (( resid 11 and name HN )) (( resid 41 and name HA )) 3.312 1.612 4.692 peak 5442 weight 1.00000E+00 volume 3.06557E+05 ppm1 9.014 ppm2 4.975 !3
ASSI {100} (( resid 20 and name HB2 )) (( resid 11 and name HN )) 3.199 1.499 2.418 peak 5447 weight 1.00000E+00 volume 4.45144E+05 ppm1 9.019 ppm2 1.206 !2
ASSI {101} (( resid 18 and name HN )) (( resid 11 and name HB2 )) 3.457 1.757 4.527 peak 6491 weight 1.00000E+00 volume 2.22154E+05 ppm1 8.390 ppm2 3.222 !3
ASSI {102} (( resid 14 and name HN )) (( resid 11 and name HB2 )) 3.285 1.585 2.745 peak 6681 weight 1.00000E+00 volume 3.68874E+05 ppm1 8.572 ppm2 3.213 !1
ASSI {103} (( resid 16 and name HN )) (( resid 11 and name HB1 )) 3.176 1.376 1.376 peak 7270 weight 1.00000E+00 volume 4.85095E+05 ppm1 8.002 ppm2 3.406
ASSI {104} (( resid 17 and name HN )) (( resid 11 and name HN )) 3.425 1.725 2.905 peak 7475 weight 1.00000E+00 volume 2.59960E+05 ppm1 6.268 ppm2 9.023 !1
ASSI {105} (( resid 17 and name HN )) (( resid 11 and name HA )) 3.228 1.528 2.448 peak 7477 weight 1.00000E+00 volume 4.21604E+05 ppm1 6.264 ppm2 5.432 !1
ASSI {106} (( resid 17 and name HN )) (( resid 11 and name HB1 )) 3.101 1.301 1.301 peak 7488 weight 1.00000E+00 volume 5.96897E+05 ppm1 6.263 ppm2 3.404
ASSI {107} (( resid 17 and name HN )) (( resid 11 and name HB2 )) 2.926 1.126 1.126 peak 7489 weight 1.00000E+00 volume 9.58960E+05 ppm1 6.265 ppm2 3.213
ASSI {108} (( resid 39 and name HN )) (( resid 11 and name HA )) 2.948 1.248 5.058 peak 7989 weight 1.00000E+00 volume 9.14394E+05 ppm1 8.398 ppm2 5.446 !4
ASSI {109} (( resid 39 and name HN )) (( resid 11 and name HB1 )) 3.055 1.355 2.865 peak 8003 weight 1.00000E+00 volume 6.65708E+05 ppm1 8.390 ppm2 3.406 !2
ASSI {110} (( resid 21 and name HN )) (( resid 11 and name HA )) 3.032 1.232 1.232 peak 8240 weight 1.00000E+00 volume 6.85918E+05 ppm1 8.928 ppm2 5.435
ASSI {111} (( resid 11 and name HA )) (( resid 12 and name HN )) 2.607 0.8075 0.8075 peak 8898 weight 1.00000E+00 volume 2.71726E+06 ppm1 9.204 ppm2 5.445
ASSI {112} (( resid 11 and name HB1 )) (( resid 12 and name HN )) 3.153 1.353 1.353 peak 8904 weight 1.00000E+00 volume 5.25401E+05 ppm1 9.202 ppm2 3.408
ASSI {113} (( resid 11 and name HB2 )) (( resid 12 and name HN )) 2.925 1.125 1.125 peak 8905 weight 1.00000E+00 volume 9.83253E+05 ppm1 9.204 ppm2 3.200
ASSI {114} (( resid 11 and name HN )) (( resid 38 and name HN )) 3.394 1.594 1.594 peak 9468 weight 1.00000E+00 volume 2.54198E+05 ppm1 8.497 ppm2 9.017
ASSI {115} (( resid 11 and name HB1 )) (( resid 41 and name HN )) 3.514 1.814 3.894 peak 11079 weight 1.00000E+00 volume 2.22110E+05 ppm1 9.035 ppm2 3.395 !2
ASSI {116} (( resid 11 and name HB1 )) (( resid 38 and name HN )) 3.448 1.648 1.648 peak 11440 weight 1.00000E+00 volume 2.47016E+05 ppm1 8.488 ppm2 3.422
ASSI {117} (( resid 13 and name HN )) (( resid 12 and name HN )) 2.666 0.866 0.866 peak 5119 weight 1.00000E+00 volume 2.26218E+06 ppm1 8.059 ppm2 9.205
ASSI {118} (( resid 12 and name HB2 )) (( resid 13 and name HN )) 2.728 0.9275 0.9275 peak 5131 weight 1.00000E+00 volume 1.73614E+06 ppm1 8.061 ppm2 2.233
ASSI {119} (( resid 12 and name HB1 )) (( resid 13 and name HN )) 2.859 1.058 1.058 peak 5132 weight 1.00000E+00 volume 1.20917E+06 ppm1 8.061 ppm2 2.118
ASSI {120} (( resid 18 and name HN )) (( resid 12 and name HB1 )) 3.078 1.378 3.278 peak 6492 weight 1.00000E+00 volume 6.19754E+05 ppm1 8.376 ppm2 2.140 !3
ASSI {121} (( resid 19 and name HN )) (( resid 12 and name HN )) 3.165 1.365 1.365 peak 6699 weight 1.00000E+00 volume 5.01629E+05 ppm1 8.507 ppm2 9.207
ASSI {122} (( resid 19 and name HN )) (( resid 12 and name HB1 )) 2.95 1.25 1.67 peak 6714 weight 1.00000E+00 volume 8.82444E+05 ppm1 8.511 ppm2 2.116 !1
ASSI {123} (( resid 19 and name HN )) (( resid 12 and name HB2 )) 2.796 1.096 1.546 peak 6715 weight 1.00000E+00 volume 1.46108E+06 ppm1 8.511 ppm2 2.222 !1
ASSI {124} (( resid 36 and name HN )) (( resid 12 and name HG1 )) 2.619 0.919 1.46 peak 7085 weight 1.00000E+00 volume 2.62232E+06 ppm1 7.959 ppm2 2.734 !1
ASSI {125} (( resid 36 and name HN )) (( resid 12 and name HB2 )) 3.171 1.471 2.131 peak 7086 weight 1.00000E+00 volume 4.76181E+05 ppm1 7.954 ppm2 2.221 !1
ASSI {126} (( resid 16 and name HN )) (( resid 12 and name HB1 )) 3.154 1.454 5.704 peak 7278 weight 1.00000E+00 volume 4.88178E+05 ppm1 8.000 ppm2 2.111 !2
ASSI {127} (( resid 17 and name HN )) (( resid 12 and name HN )) 3.305 1.605 2.395 peak 7476 weight 1.00000E+00 volume 3.63393E+05 ppm1 6.268 ppm2 9.198 !1
ASSI {128} (( resid 20 and name HN )) (( resid 12 and name HA )) 3.34 1.64 3.889 peak 7539 weight 1.00000E+00 volume 3.14719E+05 ppm1 8.157 ppm2 4.704 !3
ASSI {129} (( resid 20 and name HN )) (( resid 12 and name HG1 )) 3.214 1.514 3.324 peak 7545 weight 1.00000E+00 volume 4.20582E+05 ppm1 8.168 ppm2 2.741 !2
ASSI {130} (( resid 39 and name HN )) (( resid 12 and name HA )) 3.0 1.3 4.31 peak 7995 weight 1.00000E+00 volume 7.66899E+05 ppm1 8.398 ppm2 4.696 !3
ASSI {131} (( resid 21 and name HN )) (( resid 12 and name HN )) 3.342 1.642 2.652 peak 8219 weight 1.00000E+00 volume 3.06600E+05 ppm1 8.931 ppm2 9.217 !2
ASSI {132} (( resid 36 and name HN )) (( resid 12 and name HN )) 3.491 1.791 2.561 peak 8894 weight 1.00000E+00 volume 2.32398E+05 ppm1 9.203 ppm2 7.945 !1
ASSI {133} (( resid 12 and name HN )) (( resid 20 and name HA )) 3.031 1.231 1.231 peak 8897 weight 1.00000E+00 volume 7.09879E+05 ppm1 9.206 ppm2 5.704
ASSI {134} (( resid 37 and name HA )) (( resid 12 and name HN )) 3.07 1.37 2.9 peak 8899 weight 1.00000E+00 volume 6.60094E+05 ppm1 9.203 ppm2 5.327 !2
ASSI {135} (( resid 12 and name HA )) (( resid 12 and name HN )) 2.975 1.175 1.175 peak 8900 weight 1.00000E+00 volume 8.52606E+05 ppm1 9.200 ppm2 4.699
ASSI {136} (( resid 12 and name HN )) (( resid 19 and name HA )) 3.492 1.692 1.692 peak 8902 weight 1.00000E+00 volume 2.13439E+05 ppm1 9.192 ppm2 4.176
ASSI {137} (( resid 12 and name HB2 )) (( resid 12 and name HN )) 2.669 0.8695 0.8695 peak 8909 weight 1.00000E+00 volume 2.24137E+06 ppm1 9.203 ppm2 2.226
ASSI {138} (( resid 12 and name HB1 )) (( resid 12 and name HN )) 2.795 0.995 0.995 peak 8910 weight 1.00000E+00 volume 1.43439E+06 ppm1 9.203 ppm2 2.126
ASSI {139} (( resid 40 and name HG11)) (( resid 12 and name HN )) 3.264 1.564 4.034 peak 8913 weight 1.00000E+00 volume 3.75397E+05 ppm1 9.203 ppm2 1.384 !2
ASSI {140} (( resid 20 and name HB2 )) (( resid 12 and name HN )) 3.332 1.632 2.712 peak 8914 weight 1.00000E+00 volume 3.23304E+05 ppm1 9.198 ppm2 1.226 !2
ASSI {141} (( resid 20 and name HG2 )) (( resid 12 and name HN )) 3.41 1.71 3.39 peak 8915 weight 1.00000E+00 volume 2.67350E+05 ppm1 9.190 ppm2 1.106 !2
ASSI {142} ( resid 34 and name HD2#) (( resid 12 and name HN )) 3.25 1.45 1.45 peak 8916 weight 1.00000E+00 volume 1.22109E+06 ppm1 9.204 ppm2 0.866
ASSI {143} ( resid 34 and name HD1#) (( resid 12 and name HN )) 3.555 1.755 1.755 peak 8917 weight 1.00000E+00 volume 5.60089E+05 ppm1 9.206 ppm2 0.768
ASSI {144} (( resid 37 and name HN )) (( resid 12 and name HB2 )) 3.228 1.528 4.588 peak 9024 weight 1.00000E+00 volume 4.23540E+05 ppm1 9.776 ppm2 2.218 !3
ASSI {145} (( resid 18 and name HA2 )) (( resid 12 and name HN )) 3.401 1.701 2.701 peak 11210 weight 1.00000E+00 volume 2.78207E+05 ppm1 9.203 ppm2 4.476 !2
ASSI {146} (( resid 14 and name HN )) (( resid 13 and name HN )) 2.898 1.198 1.728 peak 5116 weight 1.00000E+00 volume 1.03162E+06 ppm1 8.062 ppm2 8.574 !1
ASSI {147} (( resid 13 and name HN )) (( resid 13 and name HA )) 2.675 0.875 0.875 peak 5122 weight 1.00000E+00 volume 2.13130E+06 ppm1 8.060 ppm2 5.409
ASSI {148} (( resid 13 and name HN )) (( resid 37 and name HA )) 3.316 1.616 3.686 peak 5123 weight 1.00000E+00 volume 2.97982E+05 ppm1 8.063 ppm2 5.317 !3
ASSI {149} (( resid 18 and name HA2 )) (( resid 13 and name HN )) 2.995 1.295 2.235 peak 5125 weight 1.00000E+00 volume 8.08907E+05 ppm1 8.063 ppm2 4.492 !2
ASSI {150} ( resid 34 and name HD2#) (( resid 13 and name HN )) 4.362 2.562 2.562 peak 5134 weight 1.00000E+00 volume 1.35652E+05 ppm1 8.055 ppm2 0.853
ASSI {151} (( resid 38 and name HD22)) (( resid 13 and name HN )) 2.923 1.223 3.063 peak 5458 weight 1.00000E+00 volume 9.42216E+05 ppm1 8.065 ppm2 8.148 !2
ASSI {152} (( resid 18 and name HN )) (( resid 13 and name HN )) 3.068 1.368 2.288 peak 6477 weight 1.00000E+00 volume 6.39866E+05 ppm1 8.383 ppm2 8.063 !2
ASSI {153} (( resid 18 and name HN )) (( resid 13 and name HB2 )) 3.043 1.243 1.243 peak 6490 weight 1.00000E+00 volume 6.93993E+05 ppm1 8.383 ppm2 2.774
ASSI {154} (( resid 14 and name HN )) (( resid 13 and name HA )) 2.593 0.7925 0.7925 peak 6674 weight 1.00000E+00 volume 2.90416E+06 ppm1 8.581 ppm2 5.395
ASSI {155} (( resid 19 and name HN )) (( resid 13 and name HN )) 3.108 1.308 1.308 peak 6701 weight 1.00000E+00 volume 6.29683E+05 ppm1 8.514 ppm2 8.062
ASSI {156} (( resid 17 and name HN )) (( resid 13 and name HN )) 2.994 1.194 1.194 peak 7471 weight 1.00000E+00 volume 7.20299E+05 ppm1 6.265 ppm2 8.079
ASSI {157} (( resid 14 and name HN )) (( resid 15 and name HD21)) 3.673 1.873 1.873 peak 5424 weight 1.00000E+00 volume 1.48821E+05 ppm1 7.518 ppm2 8.592
ASSI {158} (( resid 15 and name HN )) (( resid 14 and name HN )) 3.196 1.396 1.396 peak 6667 weight 1.00000E+00 volume 4.50371E+05 ppm1 8.577 ppm2 9.259
ASSI {159} (( resid 14 and name HN )) (( resid 38 and name HA )) 3.099 1.399 4.07 peak 6675 weight 1.00000E+00 volume 5.92428E+05 ppm1 8.585 ppm2 5.281 !3
ASSI {160} (( resid 14 and name HN )) (( resid 14 and name HA )) 2.825 1.025 1.025 peak 6678 weight 1.00000E+00 volume 1.32863E+06 ppm1 8.581 ppm2 3.870
ASSI {161} (( resid 14 and name HN )) (( resid 78 and name HB2 )) 3.449 1.749 6.059 peak 6680 weight 1.00000E+00 volume 2.39079E+05 ppm1 8.581 ppm2 3.113 !3
ASSI {162} (( resid 15 and name HB1 )) (( resid 14 and name HN )) 3.333 1.633 3.343 peak 6686 weight 1.00000E+00 volume 3.28572E+05 ppm1 8.578 ppm2 2.537 !1
ASSI {163} (( resid 14 and name HN )) (( resid 69 and name HG1 )) 3.301 1.601 3.641 peak 6691 weight 1.00000E+00 volume 3.27498E+05 ppm1 8.576 ppm2 1.941 !2
ASSI {164} (( resid 14 and name HN )) (( resid 14 and name HB2 )) 2.514 0.7135 0.7135 peak 6692 weight 1.00000E+00 volume 3.78548E+06 ppm1 8.580 ppm2 1.706
ASSI {165} (( resid 14 and name HN )) ( resid 14 and name HD# ) 2.589 0.889 1.859 peak 6694 weight 1.00000E+00 volume 2.84263E+06 ppm1 8.580 ppm2 1.638 !2
ASSI {166} (( resid 14 and name HN )) (( resid 14 and name HG1 )) 2.656 0.856 0.856 peak 6695 weight 1.00000E+00 volume 2.33912E+06 ppm1 8.580 ppm2 1.464
ASSI {167} (( resid 14 and name HN )) ( resid 34 and name HD2#) 3.997 2.297 4.076 peak 6697 weight 1.00000E+00 volume 2.11696E+05 ppm1 8.578 ppm2 0.886 !2
ASSI {168} (( resid 15 and name HN )) (( resid 14 and name HA )) 2.721 0.9215 0.9215 peak 6913 weight 1.00000E+00 volume 1.83222E+06 ppm1 9.270 ppm2 3.865
ASSI {169} (( resid 15 and name HN )) (( resid 14 and name HG1 )) 3.146 1.346 1.346 peak 6928 weight 1.00000E+00 volume 5.23443E+05 ppm1 9.270 ppm2 1.481
ASSI {170} (( resid 16 and name HN )) (( resid 14 and name HB2 )) 3.164 1.464 2.194 peak 7279 weight 1.00000E+00 volume 4.93133E+05 ppm1 7.997 ppm2 1.705 !1
ASSI {171} (( resid 17 and name HN )) (( resid 14 and name HN )) 3.22 1.42 1.42 peak 7473 weight 1.00000E+00 volume 4.35256E+05 ppm1 6.269 ppm2 8.584
ASSI {172} (( resid 17 and name HN )) (( resid 14 and name HA )) 2.973 1.173 1.173 peak 7485 weight 1.00000E+00 volume 8.22204E+05 ppm1 6.264 ppm2 3.879
ASSI {173} (( resid 40 and name HN )) (( resid 14 and name HA )) 2.958 1.258 2.968 peak 7596 weight 1.00000E+00 volume 8.42415E+05 ppm1 9.093 ppm2 3.885 !2
ASSI {174} (( resid 14 and name HN )) (( resid 38 and name HD22)) 3.214 1.514 1.854 peak 10409 weight 1.00000E+00 volume 4.21804E+05 ppm1 8.583 ppm2 8.156 !1
ASSI {175} (( resid 15 and name HD22)) (( resid 15 and name HA )) 3.598 1.798 1.798 peak 4929 weight 1.00000E+00 volume 1.74682E+05 ppm1 6.790 ppm2 3.166
ASSI {176} (( resid 18 and name HN )) (( resid 15 and name HB1 )) 3.256 1.556 5.956 peak 6494 weight 1.00000E+00 volume 3.73283E+05 ppm1 8.373 ppm2 2.524 !2
ASSI {177} (( resid 15 and name HN )) (( resid 16 and name HN )) 3.102 1.302 1.302 peak 6900 weight 1.00000E+00 volume 5.84184E+05 ppm1 9.273 ppm2 7.997
ASSI {178} (( resid 15 and name HN )) (( resid 69 and name HA )) 3.363 1.563 1.563 peak 6908 weight 1.00000E+00 volume 2.94571E+05 ppm1 9.272 ppm2 5.355
ASSI {179} (( resid 15 and name HN )) (( resid 39 and name HA )) 3.254 1.454 1.454 peak 6909 weight 1.00000E+00 volume 4.05472E+05 ppm1 9.271 ppm2 5.007
ASSI {180} (( resid 15 and name HN )) (( resid 39 and name HB1 )) 3.181 1.381 1.381 peak 6912 weight 1.00000E+00 volume 4.69372E+05 ppm1 9.267 ppm2 4.315
ASSI {181} (( resid 68 and name HA )) (( resid 15 and name HN )) 3.081 1.281 1.281 peak 6914 weight 1.00000E+00 volume 6.06114E+05 ppm1 9.268 ppm2 3.687
ASSI {182} (( resid 15 and name HN )) (( resid 15 and name HA )) 2.717 0.917 0.917 peak 6916 weight 1.00000E+00 volume 1.85588E+06 ppm1 9.270 ppm2 3.172
ASSI {183} (( resid 15 and name HN )) (( resid 15 and name HB2 )) 2.905 1.105 1.105 peak 6918 weight 1.00000E+00 volume 1.00633E+06 ppm1 9.270 ppm2 2.821
ASSI {184} (( resid 15 and name HN )) (( resid 15 and name HB1 )) 3.079 1.279 1.279 peak 6920 weight 1.00000E+00 volume 6.22925E+05 ppm1 9.268 ppm2 2.525
ASSI {185} (( resid 15 and name HN )) (( resid 69 and name HG1 )) 3.194 1.394 1.394 peak 6922 weight 1.00000E+00 volume 4.58430E+05 ppm1 9.269 ppm2 1.961
ASSI {186} (( resid 15 and name HN )) (( resid 68 and name HB1 )) 2.92 1.22 1.709 peak 6923 weight 1.00000E+00 volume 9.55547E+05 ppm1 9.271 ppm2 2.141 !1
ASSI {187} (( resid 15 and name HN )) (( resid 17 and name HB1 )) 2.866 1.166 4.556 peak 6926 weight 1.00000E+00 volume 1.11452E+06 ppm1 9.271 ppm2 1.805 !2
ASSI {188} (( resid 16 and name HN )) (( resid 15 and name HA )) 2.792 0.9925 0.9925 peak 7271 weight 1.00000E+00 volume 1.46372E+06 ppm1 8.003 ppm2 3.179
ASSI {189} (( resid 15 and name HB1 )) (( resid 16 and name HN )) 3.131 1.331 1.331 peak 7274 weight 1.00000E+00 volume 5.27984E+05 ppm1 8.004 ppm2 2.525
ASSI {190} (( resid 17 and name HN )) (( resid 15 and name HN )) 3.258 1.458 1.458 peak 7474 weight 1.00000E+00 volume 3.89435E+05 ppm1 6.265 ppm2 9.260
ASSI {191} (( resid 17 and name HN )) (( resid 15 and name HA )) 2.898 1.198 1.948 peak 7490 weight 1.00000E+00 volume 1.04755E+06 ppm1 6.264 ppm2 3.172 !1
ASSI {192} (( resid 17 and name HN )) (( resid 15 and name HB1 )) 3.048 1.348 2.568 peak 7494 weight 1.00000E+00 volume 6.87752E+05 ppm1 6.262 ppm2 2.517 !2
ASSI {193} (( resid 15 and name HN )) (( resid 39 and name HN )) 3.543 1.743 1.743 peak 7983 weight 1.00000E+00 volume 2.18740E+05 ppm1 8.388 ppm2 9.254
ASSI {194} (( resid 18 and name HN )) (( resid 16 and name HB2 )) 3.411 1.711 4.601 peak 6489 weight 1.00000E+00 volume 2.63942E+05 ppm1 8.375 ppm2 2.976 !3
ASSI {195} (( resid 16 and name HN )) (( resid 38 and name HN )) 3.407 1.707 3.407 peak 7250 weight 1.00000E+00 volume 2.53878E+05 ppm1 8.014 ppm2 8.515 !1
ASSI {196} (( resid 40 and name HN )) (( resid 16 and name HN )) 3.353 1.653 3.073 peak 7253 weight 1.00000E+00 volume 2.99040E+05 ppm1 8.005 ppm2 9.091 !2
ASSI {197} (( resid 16 and name HN )) (( resid 41 and name HA )) 3.361 1.661 6.261 peak 7265 weight 1.00000E+00 volume 3.00631E+05 ppm1 7.999 ppm2 4.988 !4
ASSI {198} (( resid 16 and name HN )) (( resid 39 and name HB1 )) 2.982 1.183 1.183 peak 7266 weight 1.00000E+00 volume 8.40798E+05 ppm1 8.003 ppm2 4.321
ASSI {199} (( resid 68 and name HA )) (( resid 16 and name HN )) 3.116 1.316 1.316 peak 7268 weight 1.00000E+00 volume 5.53807E+05 ppm1 8.001 ppm2 3.702
ASSI {200} (( resid 16 and name HN )) (( resid 16 and name HA )) 2.662 0.862 0.862 peak 7273 weight 1.00000E+00 volume 2.23843E+06 ppm1 8.001 ppm2 2.840
ASSI {201} (( resid 16 and name HN )) (( resid 16 and name HB1 )) 2.914 1.114 1.114 peak 7277 weight 1.00000E+00 volume 9.85162E+05 ppm1 8.002 ppm2 2.017
ASSI {202} (( resid 16 and name HN )) (( resid 17 and name HB1 )) 3.059 1.359 3.33 peak 7280 weight 1.00000E+00 volume 6.36946E+05 ppm1 8.001 ppm2 1.797 !2
ASSI {203} (( resid 17 and name HN )) (( resid 16 and name HN )) 2.587 0.7865 0.7865 peak 7470 weight 1.00000E+00 volume 2.96556E+06 ppm1 6.266 ppm2 8.004
ASSI {204} (( resid 17 and name HN )) (( resid 16 and name HA )) 2.623 0.8225 0.8225 peak 7491 weight 1.00000E+00 volume 2.57298E+06 ppm1 6.265 ppm2 2.852
ASSI {205} (( resid 17 and name HN )) (( resid 16 and name HB2 )) 2.882 1.182 1.542 peak 7492 weight 1.00000E+00 volume 1.08567E+06 ppm1 6.262 ppm2 2.963 !1
ASSI {206} (( resid 16 and name HN )) (( resid 39 and name HN )) 3.131 1.431 2.051 peak 7974 weight 1.00000E+00 volume 5.15761E+05 ppm1 8.398 ppm2 8.008 !1
ASSI {207} (( resid 18 and name HN )) (( resid 17 and name HE21)) 3.403 1.703 3.123 peak 6478 weight 1.00000E+00 volume 2.76002E+05 ppm1 8.382 ppm2 7.225 !2
ASSI {208} (( resid 18 and name HN )) (( resid 17 and name HN )) 2.886 1.186 1.776 peak 6481 weight 1.00000E+00 volume 1.10527E+06 ppm1 8.379 ppm2 6.255 !1
ASSI {209} (( resid 18 and name HN )) (( resid 17 and name HA )) 2.415 0.615 0.615 peak 6484 weight 1.00000E+00 volume 5.61468E+06 ppm1 8.380 ppm2 4.631
ASSI {210} (( resid 17 and name HN )) (( resid 17 and name HE21)) 2.928 1.128 1.128 peak 6746 weight 1.00000E+00 volume 9.92743E+05 ppm1 7.216 ppm2 6.263
ASSI {211} (( resid 17 and name HN )) (( resid 17 and name HE22)) 2.999 1.299 2.819 peak 6747 weight 1.00000E+00 volume 7.94711E+05 ppm1 6.916 ppm2 6.257 !2
ASSI {212} (( resid 17 and name HE21)) (( resid 17 and name HA )) 2.978 1.278 2.858 peak 6748 weight 1.00000E+00 volume 8.31468E+05 ppm1 7.217 ppm2 4.630 !3
ASSI {213} (( resid 17 and name HE22)) (( resid 17 and name HA )) 3.038 1.338 3.288 peak 6749 weight 1.00000E+00 volume 7.18418E+05 ppm1 6.915 ppm2 4.636 !2
ASSI {214} (( resid 17 and name HN )) (( resid 69 and name HA )) 3.287 1.587 4.627 peak 7478 weight 1.00000E+00 volume 3.46120E+05 ppm1 6.264 ppm2 5.377 !3
ASSI {215} (( resid 17 and name HN )) (( resid 17 and name HA )) 2.581 0.781 0.781 peak 7483 weight 1.00000E+00 volume 3.01123E+06 ppm1 6.265 ppm2 4.634
ASSI {216} (( resid 17 and name HN )) (( resid 39 and name HB1 )) 3.249 1.549 1.959 peak 7484 weight 1.00000E+00 volume 3.79203E+05 ppm1 6.260 ppm2 4.339 !1
ASSI {217} (( resid 17 and name HN )) (( resid 68 and name HA )) 3.515 1.815 3.895 peak 7487 weight 1.00000E+00 volume 2.09031E+05 ppm1 6.256 ppm2 3.675 !2
ASSI {218} (( resid 17 and name HN )) (( resid 17 and name HB1 )) 2.54 0.84 1.4 peak 7500 weight 1.00000E+00 volume 3.46462E+06 ppm1 6.264 ppm2 1.787 !1
ASSI {219} (( resid 17 and name HN )) (( resid 20 and name HB2 )) 3.534 1.834 4.434 peak 7504 weight 1.00000E+00 volume 1.92194E+05 ppm1 6.260 ppm2 1.207 !3
ASSI {220} (( resid 18 and name HN )) (( resid 19 and name HN )) 2.751 1.051 1.731 peak 6476 weight 1.00000E+00 volume 1.67462E+06 ppm1 8.379 ppm2 8.503 !1
ASSI {221} (( resid 18 and name HN )) (( resid 18 and name HA2 )) 2.554 0.754 0.754 peak 6485 weight 1.00000E+00 volume 3.29533E+06 ppm1 8.380 ppm2 4.498
ASSI {222} (( resid 18 and name HN )) (( resid 19 and name HA )) 3.243 1.543 3.793 peak 6487 weight 1.00000E+00 volume 3.91329E+05 ppm1 8.381 ppm2 4.204 !2
ASSI {223} (( resid 18 and name HN )) (( resid 18 and name HA1 )) 2.52 0.72 0.72 peak 6488 weight 1.00000E+00 volume 3.63792E+06 ppm1 8.380 ppm2 3.832
ASSI {224} (( resid 18 and name HN )) (( resid 19 and name HG2 )) 3.071 1.371 6.271 peak 6497 weight 1.00000E+00 volume 5.89515E+05 ppm1 8.379 ppm2 1.912 !3
ASSI {225} (( resid 18 and name HN )) (( resid 20 and name HB2 )) 3.09 1.39 5.74 peak 6498 weight 1.00000E+00 volume 5.42332E+05 ppm1 8.383 ppm2 1.237 !4
ASSI {226} (( resid 18 and name HN )) (( resid 20 and name HG1 )) 3.239 1.539 5.829 peak 6499 weight 1.00000E+00 volume 3.70192E+05 ppm1 8.373 ppm2 1.457 !3
ASSI {227} (( resid 18 and name HN )) ( resid 34 and name HD2#) 3.886 2.186 5.646 peak 6500 weight 1.00000E+00 volume 2.55539E+05 ppm1 8.384 ppm2 0.886 !3
ASSI {228} (( resid 19 and name HN )) (( resid 18 and name HA2 )) 2.597 0.797 0.797 peak 6705 weight 1.00000E+00 volume 2.94441E+06 ppm1 8.512 ppm2 4.497
ASSI {229} (( resid 19 and name HN )) (( resid 18 and name HA1 )) 2.598 0.798 0.798 peak 6708 weight 1.00000E+00 volume 2.83256E+06 ppm1 8.513 ppm2 3.833
ASSI {230} (( resid 19 and name HE )) (( resid 19 and name HN )) 3.223 1.523 4.612 peak 6702 weight 1.00000E+00 volume 4.27131E+05 ppm1 8.507 ppm2 7.310 !2
ASSI {231} (( resid 19 and name HN )) (( resid 19 and name HA )) 2.723 0.923 0.923 peak 6706 weight 1.00000E+00 volume 1.90323E+06 ppm1 8.512 ppm2 4.188
ASSI {232} (( resid 19 and name HN )) ( resid 19 and name HD# ) 2.883 1.183 2.783 peak 6710 weight 1.00000E+00 volume 1.14107E+06 ppm1 8.514 ppm2 3.338 !2
ASSI {233} (( resid 34 and name HB2 )) (( resid 19 and name HN )) 2.627 0.927 7.148 peak 6712 weight 1.00000E+00 volume 2.48905E+06 ppm1 8.512 ppm2 1.893 !4
ASSI {234} (( resid 19 and name HN )) ( resid 34 and name HD2#) 4.04 2.34 2.79 peak 6717 weight 1.00000E+00 volume 2.18669E+05 ppm1 8.508 ppm2 0.882 !1
ASSI {235} (( resid 21 and name HN )) (( resid 19 and name HA )) 3.486 1.786 4.046 peak 8245 weight 1.00000E+00 volume 2.22668E+05 ppm1 8.932 ppm2 4.196 !3
ASSI {236} (( resid 22 and name HN )) (( resid 19 and name HG2 )) 3.311 1.611 7.721 peak 8430 weight 1.00000E+00 volume 3.62393E+05 ppm1 7.544 ppm2 1.933 !3
ASSI {237} (( resid 20 and name HN )) (( resid 22 and name HN )) 3.551 1.851 3.722 peak 7528 weight 1.00000E+00 volume 1.89190E+05 ppm1 8.165 ppm2 7.549 !2
ASSI {238} (( resid 21 and name HN )) (( resid 20 and name HA )) 2.554 0.754 0.754 peak 8237 weight 1.00000E+00 volume 3.34948E+06 ppm1 8.933 ppm2 5.710
ASSI {239} (( resid 20 and name HG1 )) (( resid 21 and name HN )) 3.019 1.219 1.219 peak 8261 weight 1.00000E+00 volume 7.13380E+05 ppm1 8.932 ppm2 1.471
ASSI {240} (( resid 21 and name HN )) (( resid 20 and name HB1 )) 2.767 1.067 1.497 peak 8262 weight 1.00000E+00 volume 1.57449E+06 ppm1 8.933 ppm2 1.362 !1
ASSI {241} (( resid 21 and name HN )) (( resid 20 and name HB2 )) 2.724 0.9245 0.9245 peak 8263 weight 1.00000E+00 volume 1.84010E+06 ppm1 8.933 ppm2 1.215
ASSI {242} (( resid 20 and name HG2 )) (( resid 21 and name HN )) 2.872 1.172 3.232 peak 8264 weight 1.00000E+00 volume 1.16860E+06 ppm1 8.933 ppm2 1.103 !2
ASSI {243} (( resid 20 and name HG2 )) (( resid 22 and name HN )) 3.265 1.565 3.475 peak 8436 weight 1.00000E+00 volume 3.84959E+05 ppm1 7.545 ppm2 1.111 !2
ASSI {244} (( resid 20 and name HN )) (( resid 21 and name HB1 )) 3.389 1.689 3.79 peak 9637 weight 1.00000E+00 volume 2.78747E+05 ppm1 8.183 ppm2 2.402 !2
ASSI {245} (( resid 21 and name HN )) ( resid 30 and name HD# ) 3.529 1.829 2.829 peak 8233 weight 1.00000E+00 volume 4.02008E+05 ppm1 8.924 ppm2 6.844 !2
ASSI {246} (( resid 21 and name HN )) (( resid 22 and name HA )) 3.357 1.557 1.557 peak 8243 weight 1.00000E+00 volume 2.94861E+05 ppm1 8.931 ppm2 4.982
ASSI {247} (( resid 21 and name HN )) (( resid 9 and name HB )) 3.535 1.835 2.805 peak 8248 weight 1.00000E+00 volume 1.99631E+05 ppm1 8.935 ppm2 3.521 !1
ASSI {248} (( resid 21 and name HN )) (( resid 21 and name HB1 )) 2.97 1.169 1.169 peak 8254 weight 1.00000E+00 volume 8.27586E+05 ppm1 8.932 ppm2 2.398
ASSI {249} (( resid 21 and name HN )) (( resid 37 and name HB2 )) 3.284 1.584 6.414 peak 8255 weight 1.00000E+00 volume 3.33746E+05 ppm1 8.931 ppm2 2.626 !4
ASSI {250} (( resid 21 and name HN )) ( resid 22 and name HB# ) 3.19 1.49 2.43 peak 8256 weight 1.00000E+00 volume 4.86448E+05 ppm1 8.941 ppm2 2.160 !1
ASSI {251} (( resid 21 and name HN )) (( resid 34 and name HG )) 3.457 1.757 4.097 peak 8259 weight 1.00000E+00 volume 2.30660E+05 ppm1 8.935 ppm2 1.713 !2
ASSI {252} (( resid 21 and name HN )) ( resid 34 and name HD2#) 3.135 1.335 1.335 peak 8265 weight 1.00000E+00 volume 1.63411E+06 ppm1 8.931 ppm2 0.870
ASSI {253} (( resid 21 and name HN )) ( resid 34 and name HD1#) 3.316 1.516 1.516 peak 8266 weight 1.00000E+00 volume 1.00564E+06 ppm1 8.930 ppm2 0.777
ASSI {254} ( resid 9 and name HG2#) (( resid 21 and name HN )) 3.165 1.365 1.365 peak 8267 weight 1.00000E+00 volume 1.51908E+06 ppm1 8.931 ppm2 0.547
ASSI {255} ( resid 40 and name HG2#) (( resid 21 and name HN )) 4.035 2.335 3.536 peak 8269 weight 1.00000E+00 volume 2.02807E+05 ppm1 8.921 ppm2 0.256 !1
ASSI {256} (( resid 21 and name HN )) ( resid 40 and name HD1#) 4.143 2.443 3.602 peak 8271 weight 1.00000E+00 volume 1.70615E+05 ppm1 8.936 ppm2 -0.587 !1
ASSI {257} (( resid 21 and name HN )) (( resid 22 and name HN )) 3.018 1.218 1.218 peak 8404 weight 1.00000E+00 volume 7.67081E+05 ppm1 7.542 ppm2 8.930
ASSI {258} (( resid 22 and name HN )) ( resid 21 and name HE# ) 3.556 1.756 1.756 peak 8413 weight 1.00000E+00 volume 3.60362E+05 ppm1 7.543 ppm2 6.341
ASSI {259} (( resid 22 and name HN )) (( resid 21 and name HB2 )) 2.902 1.202 2.192 peak 8423 weight 1.00000E+00 volume 1.04003E+06 ppm1 7.544 ppm2 2.789 !2
ASSI {260} (( resid 22 and name HN )) (( resid 21 and name HB1 )) 2.914 1.114 1.114 peak 8426 weight 1.00000E+00 volume 1.02887E+06 ppm1 7.541 ppm2 2.413
ASSI {261} (( resid 33 and name HN )) (( resid 21 and name HB1 )) 3.405 1.705 3.795 peak 8500 weight 1.00000E+00 volume 2.52216E+05 ppm1 7.283 ppm2 2.408 !3
ASSI {262} (( resid 21 and name HN )) (( resid 41 and name HN )) 3.257 1.557 4.547 peak 8507 weight 1.00000E+00 volume 3.62278E+05 ppm1 9.037 ppm2 8.918 !2
ASSI {263} (( resid 25 and name HN )) ( resid 21 and name HD# ) 3.348 1.648 4.728 peak 11407 weight 1.00000E+00 volume 6.27635E+05 ppm1 8.267 ppm2 6.546 !2
ASSI {264} (( resid 9 and name HN )) ( resid 22 and name HB# ) 3.357 1.657 3.618 peak 7427 weight 1.00000E+00 volume 2.73832E+05 ppm1 8.371 ppm2 2.178 !3
ASSI {265} (( resid 8 and name HN )) ( resid 22 and name HB# ) 3.546 1.846 2.586 peak 7702 weight 1.00000E+00 volume 1.88911E+05 ppm1 8.465 ppm2 2.179 !1
ASSI {266} (( resid 23 and name HN )) (( resid 22 and name HN )) 2.875 1.175 1.705 peak 8405 weight 1.00000E+00 volume 1.18782E+06 ppm1 7.544 ppm2 8.731 !1
ASSI {267} (( resid 8 and name HN )) (( resid 22 and name HN )) 3.58 1.88 4.18 peak 8407 weight 1.00000E+00 volume 1.72537E+05 ppm1 7.539 ppm2 8.459 !2
ASSI {268} (( resid 22 and name HA )) (( resid 22 and name HN )) 2.776 0.9755 0.9755 peak 8415 weight 1.00000E+00 volume 1.56730E+06 ppm1 7.544 ppm2 4.999
ASSI {269} (( resid 22 and name HN )) (( resid 23 and name HB1 )) 3.239 1.539 3.409 peak 8421 weight 1.00000E+00 volume 4.11552E+05 ppm1 7.537 ppm2 3.046 !2
ASSI {270} (( resid 30 and name HB2 )) (( resid 22 and name HN )) 3.54 1.84 4.14 peak 8422 weight 1.00000E+00 volume 2.07121E+05 ppm1 7.534 ppm2 2.927 !3
ASSI {271} ( resid 22 and name HB# ) (( resid 22 and name HN )) 2.445 0.6445 0.6445 peak 8428 weight 1.00000E+00 volume 5.05976E+06 ppm1 7.544 ppm2 2.181
ASSI {272} ( resid 34 and name HD2#) (( resid 22 and name HN )) 3.801 2.101 3.251 peak 8437 weight 1.00000E+00 volume 3.57087E+05 ppm1 7.545 ppm2 0.868 !2
ASSI {273} ( resid 9 and name HG2#) (( resid 22 and name HN )) 3.508 1.708 1.708 peak 8438 weight 1.00000E+00 volume 6.89981E+05 ppm1 7.542 ppm2 0.543
ASSI {274} ( resid 8 and name HG2#) (( resid 22 and name HN )) 4.034 2.334 3.084 peak 8439 weight 1.00000E+00 volume 2.27168E+05 ppm1 7.543 ppm2 -0.555 !1
ASSI {275} (( resid 23 and name HN )) ( resid 22 and name HB# ) 2.613 0.813 0.813 peak 8741 weight 1.00000E+00 volume 2.64629E+06 ppm1 8.746 ppm2 2.182
ASSI {276} (( resid 8 and name HN )) (( resid 23 and name HB1 )) 3.418 1.718 2.888 peak 7699 weight 1.00000E+00 volume 2.54263E+05 ppm1 8.462 ppm2 3.031 !2
ASSI {277} (( resid 8 and name HN )) (( resid 23 and name HN )) 2.844 1.044 1.044 peak 8720 weight 1.00000E+00 volume 1.26666E+06 ppm1 8.746 ppm2 8.457
ASSI {278} (( resid 9 and name HN )) (( resid 23 and name HN )) 3.309 1.609 2.98 peak 8722 weight 1.00000E+00 volume 3.21941E+05 ppm1 8.751 ppm2 8.351 !2
ASSI {279} (( resid 23 and name HN )) (( resid 23 and name HA )) 2.66 0.86 0.86 peak 8731 weight 1.00000E+00 volume 2.25646E+06 ppm1 8.744 ppm2 4.592
ASSI {280} (( resid 23 and name HN )) (( resid 8 and name HA )) 3.186 1.486 3.065 peak 8732 weight 1.00000E+00 volume 4.36526E+05 ppm1 8.745 ppm2 4.479 !2
ASSI {281} (( resid 23 and name HN )) (( resid 23 and name HB1 )) 2.84 1.04 1.04 peak 8737 weight 1.00000E+00 volume 1.25907E+06 ppm1 8.746 ppm2 3.038
ASSI {282} (( resid 23 and name HN )) (( resid 23 and name HB2 )) 2.824 1.023 1.023 peak 8739 weight 1.00000E+00 volume 1.33050E+06 ppm1 8.745 ppm2 2.454
ASSI {283} (( resid 23 and name HN )) (( resid 43 and name HB1 )) 3.292 1.592 6.562 peak 8743 weight 1.00000E+00 volume 3.38488E+05 ppm1 8.760 ppm2 2.058 !4
ASSI {284} (( resid 23 and name HN )) (( resid 7 and name HG1 )) 3.076 1.276 1.276 peak 8745 weight 1.00000E+00 volume 6.08880E+05 ppm1 8.749 ppm2 1.205
ASSI {285} (( resid 23 and name HN )) ( resid 9 and name HG2#) 3.564 1.764 1.764 peak 8749 weight 1.00000E+00 volume 5.47114E+05 ppm1 8.752 ppm2 0.550
ASSI {286} (( resid 23 and name HN )) ( resid 8 and name HG2#) 3.188 1.388 1.388 peak 8750 weight 1.00000E+00 volume 1.41859E+06 ppm1 8.746 ppm2 -0.559
ASSI {287} (( resid 24 and name HN )) (( resid 23 and name HA )) 2.433 0.6325 0.6325 peak 9065 weight 1.00000E+00 volume 5.23975E+06 ppm1 8.565 ppm2 4.573
ASSI {288} (( resid 24 and name HN )) (( resid 23 and name HB1 )) 2.916 1.116 1.116 peak 9069 weight 1.00000E+00 volume 9.96383E+05 ppm1 8.566 ppm2 3.034
ASSI {289} (( resid 24 and name HN )) (( resid 23 and name HB2 )) 2.934 1.234 1.655 peak 9072 weight 1.00000E+00 volume 9.19296E+05 ppm1 8.565 ppm2 2.452 !1
ASSI {290} (( resid 25 and name HN )) (( resid 23 and name HA )) 2.591 0.891 2.441 peak 11414 weight 1.00000E+00 volume 3.00546E+06 ppm1 8.266 ppm2 4.572 !2
ASSI {291} (( resid 25 and name HN )) (( resid 23 and name HB1 )) 2.78 0.9805 0.9805 peak 11422 weight 1.00000E+00 volume 1.54006E+06 ppm1 8.268 ppm2 3.032
ASSI {292} (( resid 25 and name HN )) (( resid 23 and name HB2 )) 2.886 1.186 2.046 peak 11426 weight 1.00000E+00 volume 1.09658E+06 ppm1 8.268 ppm2 2.454 !1
ASSI {293} (( resid 24 and name HA )) (( resid 7 and name HN )) 3.37 1.67 2.62 peak 7128 weight 1.00000E+00 volume 2.93775E+05 ppm1 8.604 ppm2 5.273 !2
ASSI {294} (( resid 24 and name HB2 )) (( resid 7 and name HN )) 3.476 1.776 2.826 peak 7139 weight 1.00000E+00 volume 2.18553E+05 ppm1 8.599 ppm2 2.550 !2
ASSI {295} (( resid 24 and name HN )) (( resid 24 and name HA )) 2.897 1.097 1.097 peak 9061 weight 1.00000E+00 volume 1.06555E+06 ppm1 8.566 ppm2 5.265
ASSI {296} (( resid 26 and name HA )) (( resid 24 and name HN )) 3.116 1.416 5.996 peak 9062 weight 1.00000E+00 volume 5.50961E+05 ppm1 8.560 ppm2 4.910 !3
ASSI {297} (( resid 25 and name HB2 )) (( resid 24 and name HN )) 3.514 1.714 1.714 peak 9070 weight 1.00000E+00 volume 2.00889E+05 ppm1 8.564 ppm2 3.157
ASSI {298} (( resid 24 and name HN )) (( resid 7 and name HD1 )) 3.318 1.618 3.338 peak 9075 weight 1.00000E+00 volume 3.22587E+05 ppm1 8.557 ppm2 1.431 !1
ASSI {299} (( resid 24 and name HN )) (( resid 7 and name HG1 )) 3.444 1.644 1.644 peak 9077 weight 1.00000E+00 volume 2.41662E+05 ppm1 8.564 ppm2 1.202
ASSI {300} (( resid 24 and name HN )) ( resid 8 and name HG2#) 4.009 2.209 2.209 peak 9078 weight 1.00000E+00 volume 2.25360E+05 ppm1 8.557 ppm2 -0.557
ASSI {301} (( resid 25 and name HN )) (( resid 24 and name HN )) 2.382 0.682 1.282 peak 11395 weight 1.00000E+00 volume 6.53376E+06 ppm1 8.268 ppm2 8.561 !1
ASSI {302} (( resid 25 and name HN )) (( resid 24 and name HA )) 2.72 0.92 0.92 peak 11408 weight 1.00000E+00 volume 1.89796E+06 ppm1 8.267 ppm2 5.268
ASSI {303} (( resid 85 and name HN )) (( resid 25 and name HN )) 2.414 0.714 4.144 peak 5770 weight 1.00000E+00 volume 5.72776E+06 ppm1 8.239 ppm2 8.235 !3
ASSI {304} (( resid 85 and name HN )) (( resid 25 and name HA )) 2.71 1.01 3.17 peak 5779 weight 1.00000E+00 volume 1.85074E+06 ppm1 8.235 ppm2 4.940 !2
ASSI {305} (( resid 25 and name HB1 )) (( resid 27 and name HN )) 3.406 1.706 4.166 peak 6825 weight 1.00000E+00 volume 2.70824E+05 ppm1 9.468 ppm2 3.250 !3
ASSI {306} (( resid 8 and name HN )) (( resid 25 and name HB1 )) 3.483 1.783 6.283 peak 7698 weight 1.00000E+00 volume 2.31821E+05 ppm1 8.460 ppm2 3.270 !3
ASSI {307} (( resid 25 and name HN )) ( resid 6 and name HG2#) 4.052 2.352 4.122 peak 9460 weight 1.00000E+00 volume 2.14067E+05 ppm1 8.264 ppm2 0.992 !2
ASSI {308} (( resid 25 and name HN )) (( resid 47 and name HE3 )) 3.384 1.684 3.774 peak 11400 weight 1.00000E+00 volume 2.92461E+05 ppm1 8.263 ppm2 7.193 !3
ASSI {309} (( resid 25 and name HN )) (( resid 47 and name HZ2 )) 2.981 1.281 1.851 peak 11401 weight 1.00000E+00 volume 8.47344E+05 ppm1 8.268 ppm2 6.960 !1
ASSI {310} (( resid 25 and name HN )) (( resid 47 and name HH2 )) 2.788 0.9875 0.9875 peak 11404 weight 1.00000E+00 volume 1.51728E+06 ppm1 8.265 ppm2 6.650
ASSI {311} (( resid 25 and name HN )) ( resid 85 and name HB# ) 3.744 1.943 1.943 peak 11435 weight 1.00000E+00 volume 4.07587E+05 ppm1 8.267 ppm2 0.132
ASSI {312} (( resid 25 and name HN )) (( resid 25 and name HA )) 2.668 0.868 0.868 peak 13052 weight 1.00000E+00 volume 2.24732E+06 ppm1 8.267 ppm2 4.923
ASSI {313} (( resid 25 and name HB2 )) (( resid 25 and name HN )) 2.804 1.004 1.004 peak 13061 weight 1.00000E+00 volume 1.41750E+06 ppm1 8.268 ppm2 3.150
ASSI {314} (( resid 25 and name HN )) (( resid 7 and name HD2 )) 3.357 1.657 5.007 peak 13069 weight 1.00000E+00 volume 2.87680E+05 ppm1 8.271 ppm2 1.470 !3
ASSI {315} (( resid 25 and name HN )) (( resid 7 and name HG1 )) 3.466 1.766 3.116 peak 13070 weight 1.00000E+00 volume 2.23950E+05 ppm1 8.266 ppm2 1.195 !2
ASSI {316} (( resid 25 and name HN )) ( resid 8 and name HG2#) 3.56 1.76 1.76 peak 13073 weight 1.00000E+00 volume 5.71018E+05 ppm1 8.268 ppm2 -0.559
ASSI {317} (( resid 85 and name HN )) ( resid 26 and name HB# ) 3.247 1.446 1.446 peak 5782 weight 1.00000E+00 volume 3.93511E+05 ppm1 8.235 ppm2 2.904
ASSI {318} (( resid 26 and name HA )) (( resid 27 and name HN )) 2.708 0.908 0.908 peak 6822 weight 1.00000E+00 volume 1.90408E+06 ppm1 9.464 ppm2 4.897
ASSI {319} ( resid 26 and name HB# ) (( resid 27 and name HN )) 2.783 0.983 0.983 peak 6827 weight 1.00000E+00 volume 1.49503E+06 ppm1 9.464 ppm2 2.890
ASSI {320} (( resid 26 and name HN )) (( resid 27 and name HN )) 3.055 1.355 2.355 peak 7526 weight 1.00000E+00 volume 7.33346E+05 ppm1 8.162 ppm2 9.459 !2
ASSI {321} (( resid 84 and name HN )) (( resid 26 and name HN )) 3.607 1.907 4.417 peak 7527 weight 1.00000E+00 volume 1.61428E+05 ppm1 8.166 ppm2 10.082 !2
ASSI {322} (( resid 26 and name HN )) (( resid 47 and name HZ3 )) 3.154 1.454 1.864 peak 7531 weight 1.00000E+00 volume 5.04124E+05 ppm1 8.162 ppm2 6.858 !1
ASSI {323} (( resid 26 and name HN )) (( resid 26 and name HA )) 2.556 0.756 0.756 peak 7537 weight 1.00000E+00 volume 3.18217E+06 ppm1 8.164 ppm2 4.876
ASSI {324} (( resid 26 and name HN )) ( resid 26 and name HB# ) 2.489 0.689 0.689 peak 7546 weight 1.00000E+00 volume 4.24922E+06 ppm1 8.165 ppm2 2.886
ASSI {325} (( resid 26 and name HN )) ( resid 85 and name HB# ) 3.478 1.678 1.678 peak 7548 weight 1.00000E+00 volume 7.14242E+05 ppm1 8.165 ppm2 0.132
ASSI {326} ( resid 26 and name HB# ) (( resid 28 and name HN )) 3.354 1.654 3.444 peak 8983 weight 1.00000E+00 volume 3.01263E+05 ppm1 9.241 ppm2 2.888 !2
ASSI {327} (( resid 85 and name HN )) (( resid 27 and name HN )) 3.354 1.654 3.744 peak 5772 weight 1.00000E+00 volume 3.03099E+05 ppm1 8.238 ppm2 9.479 !3
ASSI {328} (( resid 29 and name HN )) (( resid 27 and name HA )) 2.695 0.995 2.755 peak 6072 weight 1.00000E+00 volume 2.07502E+06 ppm1 7.627 ppm2 5.016 !2
ASSI {329} (( resid 29 and name HN )) ( resid 27 and name HB# ) 3.006 1.306 1.916 peak 6081 weight 1.00000E+00 volume 7.66542E+05 ppm1 7.629 ppm2 3.447 !1
ASSI {330} (( resid 27 and name HN )) ( resid 55 and name HE# ) 3.524 1.724 1.724 peak 6813 weight 1.00000E+00 volume 3.95041E+05 ppm1 9.466 ppm2 7.408
ASSI {331} (( resid 27 and name HN )) (( resid 84 and name HE )) 3.485 1.785 3.785 peak 6819 weight 1.00000E+00 volume 2.22645E+05 ppm1 9.469 ppm2 6.573 !2
ASSI {332} (( resid 27 and name HA )) (( resid 27 and name HN )) 2.931 1.131 1.131 peak 6821 weight 1.00000E+00 volume 9.19443E+05 ppm1 9.462 ppm2 5.017
ASSI {333} (( resid 27 and name HN )) ( resid 27 and name HB# ) 2.792 0.992 0.992 peak 6823 weight 1.00000E+00 volume 1.43284E+06 ppm1 9.466 ppm2 3.443
ASSI {334} (( resid 28 and name HA )) (( resid 27 and name HN )) 3.252 1.452 1.452 peak 6824 weight 1.00000E+00 volume 3.77327E+05 ppm1 9.461 ppm2 3.656
ASSI {335} (( resid 29 and name HB1 )) (( resid 27 and name HN )) 3.269 1.569 5.61 peak 6826 weight 1.00000E+00 volume 3.70453E+05 ppm1 9.466 ppm2 3.007 !2
ASSI {336} (( resid 27 and name HN )) ( resid 84 and name HD# ) 3.387 1.687 2.527 peak 6828 weight 1.00000E+00 volume 2.90635E+05 ppm1 9.464 ppm2 2.377 !1
ASSI {337} (( resid 27 and name HN )) ( resid 84 and name HB# ) 3.255 1.555 3.564 peak 6830 weight 1.00000E+00 volume 3.94023E+05 ppm1 9.461 ppm2 1.686 !2
ASSI {338} (( resid 27 and name HN )) ( resid 28 and name HB# ) 3.591 1.792 1.792 peak 6831 weight 1.00000E+00 volume 5.26743E+05 ppm1 9.465 ppm2 1.382
ASSI {339} (( resid 27 and name HN )) ( resid 48 and name HB# ) 3.838 2.138 4.028 peak 6833 weight 1.00000E+00 volume 3.20014E+05 ppm1 9.464 ppm2 1.098 !3
ASSI {340} (( resid 27 and name HN )) ( resid 8 and name HG2#) 3.995 2.295 4.156 peak 6836 weight 1.00000E+00 volume 2.44039E+05 ppm1 9.466 ppm2 -0.576 !2
ASSI {341} (( resid 28 and name HN )) (( resid 27 and name HN )) 3.113 1.313 1.313 peak 8966 weight 1.00000E+00 volume 5.83698E+05 ppm1 9.242 ppm2 9.468
ASSI {342} (( resid 28 and name HN )) (( resid 27 and name HA )) 2.49 0.79 1.359 peak 8972 weight 1.00000E+00 volume 4.25192E+06 ppm1 9.244 ppm2 5.012 !1
ASSI {343} (( resid 28 and name HN )) ( resid 27 and name HB# ) 2.896 1.096 1.096 peak 8978 weight 1.00000E+00 volume 1.06833E+06 ppm1 9.242 ppm2 3.443
ASSI {344} (( resid 54 and name HN )) ( resid 27 and name HB# ) 3.45 1.75 4.401 peak 9170 weight 1.00000E+00 volume 2.33008E+05 ppm1 9.945 ppm2 3.433 !3
ASSI {345} (( resid 29 and name HN )) (( resid 28 and name HN )) 2.49 0.6895 0.6895 peak 6069 weight 1.00000E+00 volume 4.33165E+06 ppm1 7.627 ppm2 9.239
ASSI {346} (( resid 29 and name HN )) (( resid 28 and name HA )) 2.821 1.021 1.021 peak 6080 weight 1.00000E+00 volume 1.34644E+06 ppm1 7.628 ppm2 3.658
ASSI {347} (( resid 29 and name HN )) ( resid 28 and name HB# ) 2.814 1.014 1.014 peak 6089 weight 1.00000E+00 volume 4.25808E+06 ppm1 7.625 ppm2 1.386
ASSI {348} (( resid 55 and name HN )) ( resid 28 and name HB# ) 3.522 1.822 2.282 peak 6331 weight 1.00000E+00 volume 6.11727E+05 ppm1 7.426 ppm2 1.392 !1
ASSI {349} (( resid 28 and name HN )) (( resid 55 and name HZ )) 3.258 1.558 2.048 peak 8970 weight 1.00000E+00 volume 4.16346E+05 ppm1 9.242 ppm2 7.182 !1
ASSI {350} (( resid 28 and name HA )) (( resid 28 and name HN )) 2.864 1.064 1.064 peak 8977 weight 1.00000E+00 volume 1.18588E+06 ppm1 9.244 ppm2 3.660
ASSI {351} (( resid 28 and name HN )) (( resid 54 and name HA )) 3.299 1.599 3.299 peak 8980 weight 1.00000E+00 volume 3.76000E+05 ppm1 9.244 ppm2 3.233 !2
ASSI {352} (( resid 29 and name HB1 )) (( resid 28 and name HN )) 3.324 1.624 2.274 peak 8982 weight 1.00000E+00 volume 3.31332E+05 ppm1 9.241 ppm2 2.997 !1
ASSI {353} (( resid 30 and name HB1 )) (( resid 28 and name HN )) 3.401 1.701 2.631 peak 8985 weight 1.00000E+00 volume 2.62507E+05 ppm1 9.246 ppm2 2.689 !1
ASSI {354} (( resid 28 and name HN )) ( resid 28 and name HB# ) 2.745 0.9455 0.9455 peak 8988 weight 1.00000E+00 volume 5.22141E+06 ppm1 9.243 ppm2 1.388
ASSI {355} (( resid 28 and name HA )) (( resid 54 and name HN )) 3.213 1.413 1.413 peak 9167 weight 1.00000E+00 volume 4.31471E+05 ppm1 9.942 ppm2 3.649
ASSI {356} (( resid 54 and name HN )) ( resid 28 and name HB# ) 3.24 1.54 1.97 peak 9178 weight 1.00000E+00 volume 1.22959E+06 ppm1 9.932 ppm2 1.393 !1
ASSI {357} (( resid 29 and name HN )) ( resid 55 and name HE# ) 3.437 1.737 2.377 peak 6065 weight 1.00000E+00 volume 5.07923E+05 ppm1 7.632 ppm2 7.391 !1
ASSI {358} (( resid 31 and name HN )) (( resid 29 and name HN )) 3.293 1.593 2.343 peak 6067 weight 1.00000E+00 volume 3.73545E+05 ppm1 7.625 ppm2 8.733 !1
ASSI {359} (( resid 29 and name HN )) (( resid 30 and name HN )) 2.915 1.115 1.115 peak 6068 weight 1.00000E+00 volume 1.03002E+06 ppm1 7.625 ppm2 8.618
ASSI {360} (( resid 29 and name HN )) (( resid 54 and name HN )) 3.365 1.665 2.155 peak 6070 weight 1.00000E+00 volume 3.08558E+05 ppm1 7.626 ppm2 9.940 !1
ASSI {361} (( resid 29 and name HN )) (( resid 54 and name HA )) 3.224 1.524 2.844 peak 6083 weight 1.00000E+00 volume 4.24125E+05 ppm1 7.627 ppm2 3.234 !2
ASSI {362} (( resid 29 and name HN )) (( resid 29 and name HB1 )) 2.704 0.9035 0.9035 peak 6084 weight 1.00000E+00 volume 2.04378E+06 ppm1 7.628 ppm2 3.012
ASSI {363} (( resid 29 and name HN )) (( resid 29 and name HB2 )) 2.653 0.953 1.603 peak 6085 weight 1.00000E+00 volume 2.32822E+06 ppm1 7.626 ppm2 2.685 !1
ASSI {364} (( resid 31 and name HN )) (( resid 29 and name HB2 )) 3.317 1.617 2.058 peak 7965 weight 1.00000E+00 volume 3.11083E+05 ppm1 8.744 ppm2 2.660 !1
ASSI {365} (( resid 29 and name HA )) (( resid 30 and name HN )) 2.703 0.9025 0.9025 peak 9343 weight 1.00000E+00 volume 1.97127E+06 ppm1 8.628 ppm2 4.876
ASSI {366} (( resid 29 and name HB2 )) (( resid 30 and name HN )) 3.01 1.31 1.83 peak 9354 weight 1.00000E+00 volume 7.25381E+05 ppm1 8.624 ppm2 2.678 !1
ASSI {367} (( resid 80 and name HN )) ( resid 30 and name HE# ) 3.961 2.161 2.161 peak 7778 weight 1.00000E+00 volume 1.70899E+05 ppm1 7.149 ppm2 6.391
ASSI {368} (( resid 31 and name HN )) (( resid 30 and name HN )) 2.674 0.874 0.874 peak 7946 weight 1.00000E+00 volume 2.20913E+06 ppm1 8.745 ppm2 8.622
ASSI {369} (( resid 31 and name HN )) ( resid 30 and name HD# ) 3.715 1.914 1.914 peak 7953 weight 1.00000E+00 volume 2.56375E+05 ppm1 8.746 ppm2 6.855
ASSI {370} (( resid 31 and name HN )) (( resid 30 and name HA )) 2.986 1.186 1.186 peak 7955 weight 1.00000E+00 volume 8.18114E+05 ppm1 8.742 ppm2 5.060
ASSI {371} (( resid 31 and name HN )) (( resid 30 and name HB1 )) 3.312 1.512 1.512 peak 7966 weight 1.00000E+00 volume 3.24711E+05 ppm1 8.747 ppm2 2.713
ASSI {372} (( resid 33 and name HN )) ( resid 30 and name HD# ) 3.376 1.576 1.576 peak 8488 weight 1.00000E+00 volume 5.37514E+05 ppm1 7.278 ppm2 6.864
ASSI {373} (( resid 30 and name HA )) (( resid 33 and name HN )) 3.213 1.413 1.413 peak 8490 weight 1.00000E+00 volume 4.21609E+05 ppm1 7.273 ppm2 5.075
ASSI {374} (( resid 30 and name HB2 )) (( resid 33 and name HN )) 3.253 1.453 1.453 peak 8497 weight 1.00000E+00 volume 3.97575E+05 ppm1 7.277 ppm2 2.917
ASSI {375} (( resid 32 and name HN )) (( resid 30 and name HN )) 3.131 1.331 1.331 peak 9082 weight 1.00000E+00 volume 5.62516E+05 ppm1 7.631 ppm2 8.612
ASSI {376} (( resid 30 and name HA )) (( resid 32 and name HN )) 3.037 1.237 1.237 peak 9090 weight 1.00000E+00 volume 6.89748E+05 ppm1 7.633 ppm2 5.050
ASSI {377} (( resid 30 and name HB1 )) (( resid 32 and name HN )) 3.408 1.708 3.148 peak 9099 weight 1.00000E+00 volume 2.62518E+05 ppm1 7.635 ppm2 2.701 !2
ASSI {378} (( resid 81 and name HN )) ( resid 30 and name HE# ) 3.664 1.864 1.864 peak 9219 weight 1.00000E+00 volume 2.91098E+05 ppm1 8.728 ppm2 6.391
ASSI {379} (( resid 30 and name HN )) ( resid 30 and name HD# ) 3.444 1.643 1.643 peak 9340 weight 1.00000E+00 volume 4.79145E+05 ppm1 8.629 ppm2 6.837
ASSI {380} (( resid 30 and name HA )) (( resid 30 and name HN )) 2.985 1.185 1.185 peak 9342 weight 1.00000E+00 volume 7.72758E+05 ppm1 8.626 ppm2 5.044
ASSI {381} (( resid 30 and name HB2 )) (( resid 30 and name HN )) 3.159 1.359 1.359 peak 9353 weight 1.00000E+00 volume 4.83892E+05 ppm1 8.629 ppm2 2.899
ASSI {382} (( resid 30 and name HB1 )) (( resid 30 and name HN )) 3.147 1.347 1.347 peak 9355 weight 1.00000E+00 volume 4.87539E+05 ppm1 8.629 ppm2 2.721
ASSI {383} (( resid 30 and name HN )) (( resid 53 and name HG2 )) 3.367 1.667 4.187 peak 9357 weight 1.00000E+00 volume 2.86484E+05 ppm1 8.620 ppm2 1.726 !3
ASSI {384} (( resid 34 and name HN )) ( resid 30 and name HD# ) 3.294 1.494 1.494 peak 9683 weight 1.00000E+00 volume 7.13167E+05 ppm1 7.318 ppm2 6.849
ASSI {385} (( resid 30 and name HA )) (( resid 34 and name HN )) 3.367 1.667 2.087 peak 9686 weight 1.00000E+00 volume 2.90929E+05 ppm1 7.309 ppm2 5.056 !1
ASSI {386} (( resid 30 and name HB2 )) (( resid 34 and name HN )) 3.458 1.758 3.119 peak 9695 weight 1.00000E+00 volume 2.37598E+05 ppm1 7.310 ppm2 2.912 !2
ASSI {387} (( resid 31 and name HN )) (( resid 33 and name HN )) 3.072 1.272 1.272 peak 7950 weight 1.00000E+00 volume 6.49303E+05 ppm1 8.746 ppm2 7.288
ASSI {388} (( resid 31 and name HN )) (( resid 31 and name HD2 )) 3.284 1.584 2.594 peak 7951 weight 1.00000E+00 volume 3.45986E+05 ppm1 8.739 ppm2 7.106 !2
ASSI {389} (( resid 31 and name HN )) (( resid 31 and name HB1 )) 2.722 0.922 0.922 peak 7959 weight 1.00000E+00 volume 1.83336E+06 ppm1 8.745 ppm2 3.562
ASSI {390} (( resid 31 and name HN )) (( resid 81 and name HB1 )) 3.003 1.303 3.513 peak 7964 weight 1.00000E+00 volume 7.94751E+05 ppm1 8.747 ppm2 2.972 !3
ASSI {391} (( resid 31 and name HN )) ( resid 32 and name HG2#) 3.644 1.845 1.845 peak 7971 weight 1.00000E+00 volume 4.71817E+05 ppm1 8.748 ppm2 0.549
ASSI {392} (( resid 31 and name HD2 )) (( resid 33 and name HN )) 3.444 1.744 2.593 peak 8483 weight 1.00000E+00 volume 2.34588E+05 ppm1 7.273 ppm2 7.137 !1
ASSI {393} (( resid 33 and name HN )) (( resid 31 and name HA )) 3.23 1.43 1.43 peak 8491 weight 1.00000E+00 volume 4.00903E+05 ppm1 7.280 ppm2 4.853
ASSI {394} (( resid 31 and name HN )) (( resid 32 and name HN )) 2.679 0.8785 0.8785 peak 9081 weight 1.00000E+00 volume 2.13603E+06 ppm1 7.632 ppm2 8.743
ASSI {395} (( resid 31 and name HA )) (( resid 32 and name HN )) 2.985 1.185 1.185 peak 9091 weight 1.00000E+00 volume 8.09930E+05 ppm1 7.634 ppm2 4.853
ASSI {396} (( resid 32 and name HN )) (( resid 31 and name HB1 )) 2.776 0.976 0.976 peak 9097 weight 1.00000E+00 volume 1.44995E+06 ppm1 7.632 ppm2 3.553
ASSI {397} (( resid 54 and name HN )) (( resid 31 and name HB1 )) 3.525 1.825 4.045 peak 9171 weight 1.00000E+00 volume 1.89039E+05 ppm1 9.940 ppm2 3.569 !3
ASSI {398} (( resid 31 and name HN )) (( resid 34 and name HN )) 3.424 1.624 1.624 peak 9678 weight 1.00000E+00 volume 2.70231E+05 ppm1 7.317 ppm2 8.742
ASSI {399} (( resid 34 and name HN )) (( resid 31 and name HB1 )) 3.303 1.603 2.603 peak 9693 weight 1.00000E+00 volume 3.49543E+05 ppm1 7.321 ppm2 3.559 !1
ASSI {400} (( resid 33 and name HN )) (( resid 32 and name HA )) 2.785 0.985 0.985 peak 8494 weight 1.00000E+00 volume 1.49399E+06 ppm1 7.271 ppm2 3.642
ASSI {401} (( resid 33 and name HN )) ( resid 32 and name HG2#) 3.324 1.523 1.523 peak 8503 weight 1.00000E+00 volume 9.91661E+05 ppm1 7.275 ppm2 0.542
ASSI {402} (( resid 33 and name HN )) (( resid 32 and name HN )) 2.485 0.685 0.685 peak 9083 weight 1.00000E+00 volume 4.30954E+06 ppm1 7.634 ppm2 7.278
ASSI {403} (( resid 32 and name HN )) (( resid 34 and name HA )) 3.497 1.797 3.367 peak 9092 weight 1.00000E+00 volume 2.16021E+05 ppm1 7.639 ppm2 4.630 !2
ASSI {404} (( resid 32 and name HN )) (( resid 33 and name HA )) 3.211 1.511 2.201 peak 9094 weight 1.00000E+00 volume 4.40477E+05 ppm1 7.631 ppm2 4.423 !1
ASSI {405} (( resid 32 and name HN )) (( resid 32 and name HA )) 2.41 0.61 0.61 peak 9096 weight 1.00000E+00 volume 5.80714E+06 ppm1 7.634 ppm2 3.640
ASSI {406} (( resid 81 and name HB2 )) (( resid 32 and name HN )) 3.343 1.643 3.593 peak 9098 weight 1.00000E+00 volume 3.07283E+05 ppm1 7.630 ppm2 3.324 !2
ASSI {407} (( resid 32 and name HN )) (( resid 33 and name HB1 )) 3.09 1.39 4.04 peak 9102 weight 1.00000E+00 volume 6.38163E+05 ppm1 7.635 ppm2 2.240 !3
ASSI {408} (( resid 34 and name HB2 )) (( resid 32 and name HN )) 3.413 1.713 3.453 peak 9103 weight 1.00000E+00 volume 2.60692E+05 ppm1 7.632 ppm2 1.886 !1
ASSI {409} (( resid 32 and name HN )) ( resid 32 and name HG2#) 2.722 0.922 0.922 peak 9104 weight 1.00000E+00 volume 5.70602E+06 ppm1 7.634 ppm2 0.545
ASSI {410} (( resid 32 and name HN )) (( resid 34 and name HN )) 2.955 1.155 1.155 peak 9677 weight 1.00000E+00 volume 8.69077E+05 ppm1 7.315 ppm2 7.626
ASSI {411} (( resid 34 and name HN )) (( resid 32 and name HA )) 3.051 1.251 1.251 peak 9692 weight 1.00000E+00 volume 6.75089E+05 ppm1 7.313 ppm2 3.647
ASSI {412} (( resid 35 and name HN )) (( resid 33 and name HB2 )) 3.417 1.717 3.417 peak 5945 weight 1.00000E+00 volume 2.78393E+05 ppm1 9.601 ppm2 3.113 !2
ASSI {413} (( resid 33 and name HN )) ( resid 33 and name HD# ) 3.248 1.449 1.449 peak 8487 weight 1.00000E+00 volume 7.49711E+05 ppm1 7.273 ppm2 6.768
ASSI {414} (( resid 33 and name HN )) (( resid 33 and name HA )) 2.744 0.9445 0.9445 peak 8493 weight 1.00000E+00 volume 1.66857E+06 ppm1 7.275 ppm2 4.424
ASSI {415} (( resid 33 and name HN )) (( resid 33 and name HB1 )) 2.792 0.9925 0.9925 peak 8499 weight 1.00000E+00 volume 1.46041E+06 ppm1 7.274 ppm2 2.242
ASSI {416} (( resid 34 and name HB1 )) (( resid 33 and name HN )) 3.334 1.534 1.534 peak 8502 weight 1.00000E+00 volume 3.14748E+05 ppm1 7.280 ppm2 1.295
ASSI {417} ( resid 34 and name HD1#) (( resid 33 and name HN )) 4.033 2.233 2.233 peak 8504 weight 1.00000E+00 volume 2.04131E+05 ppm1 7.283 ppm2 0.794
ASSI {418} ( resid 33 and name HD# ) (( resid 34 and name HN )) 3.3 1.5 1.5 peak 9684 weight 1.00000E+00 volume 6.87332E+05 ppm1 7.315 ppm2 6.754
ASSI {419} (( resid 34 and name HN )) (( resid 33 and name HA )) 2.881 1.081 1.081 peak 9690 weight 1.00000E+00 volume 1.07933E+06 ppm1 7.318 ppm2 4.422
ASSI {420} (( resid 34 and name HN )) (( resid 33 and name HB1 )) 2.886 1.087 1.087 peak 9698 weight 1.00000E+00 volume 1.10111E+06 ppm1 7.317 ppm2 2.243
ASSI {421} (( resid 33 and name HN )) (( resid 34 and name HN )) 2.329 0.529 0.529 peak 11533 weight 1.00000E+00 volume 7.48343E+06 ppm1 7.320 ppm2 7.264
ASSI {422} (( resid 35 and name HN )) (( resid 34 and name HA )) 2.487 0.687 0.687 peak 5942 weight 1.00000E+00 volume 4.27346E+06 ppm1 9.605 ppm2 4.605
ASSI {423} (( resid 35 and name HN )) (( resid 34 and name HB1 )) 3.038 1.238 1.238 peak 5951 weight 1.00000E+00 volume 7.24964E+05 ppm1 9.607 ppm2 1.288
ASSI {424} (( resid 35 and name HN )) ( resid 34 and name HD2#) 3.49 1.69 1.69 peak 5952 weight 1.00000E+00 volume 6.59815E+05 ppm1 9.603 ppm2 0.867
ASSI {425} (( resid 35 and name HN )) ( resid 34 and name HD1#) 3.67 1.869 1.869 peak 5953 weight 1.00000E+00 volume 4.28231E+05 ppm1 9.607 ppm2 0.768
ASSI {426} (( resid 36 and name HN )) (( resid 34 and name HA )) 2.721 0.921 0.921 peak 7077 weight 1.00000E+00 volume 1.86597E+06 ppm1 7.958 ppm2 4.607
ASSI {427} (( resid 36 and name HN )) (( resid 34 and name HB2 )) 2.789 1.089 1.769 peak 7090 weight 1.00000E+00 volume 1.42375E+06 ppm1 7.957 ppm2 1.889 !1
ASSI {428} (( resid 36 and name HN )) (( resid 34 and name HG )) 2.6 0.8005 0.8005 peak 7091 weight 1.00000E+00 volume 2.69862E+06 ppm1 7.955 ppm2 1.706
ASSI {429} (( resid 36 and name HN )) (( resid 34 and name HB1 )) 2.983 1.183 1.183 peak 7093 weight 1.00000E+00 volume 8.21000E+05 ppm1 7.958 ppm2 1.304
ASSI {430} (( resid 36 and name HN )) ( resid 34 and name HD1#) 3.421 1.621 1.621 peak 7095 weight 1.00000E+00 volume 7.65518E+05 ppm1 7.954 ppm2 0.785
ASSI {431} (( resid 39 and name HN )) (( resid 34 and name HB1 )) 3.481 1.781 7.701 peak 8018 weight 1.00000E+00 volume 2.15505E+05 ppm1 8.393 ppm2 1.298 !2
ASSI {432} (( resid 39 and name HN )) ( resid 34 and name HD1#) 3.61 1.91 5.73 peak 8020 weight 1.00000E+00 volume 5.07381E+05 ppm1 8.398 ppm2 0.762 !4
ASSI {433} (( resid 37 and name HN )) ( resid 34 and name HD1#) 3.729 2.029 2.429 peak 9033 weight 1.00000E+00 volume 3.67684E+05 ppm1 9.782 ppm2 0.792 !1
ASSI {434} (( resid 35 and name HN )) (( resid 34 and name HN )) 3.185 1.385 1.385 peak 9679 weight 1.00000E+00 volume 4.61273E+05 ppm1 7.321 ppm2 9.600
ASSI {435} (( resid 34 and name HN )) (( resid 34 and name HA )) 2.764 0.9635 0.9635 peak 9688 weight 1.00000E+00 volume 1.61387E+06 ppm1 7.316 ppm2 4.605
ASSI {436} (( resid 34 and name HN )) ( resid 35 and name HB# ) 3.332 1.632 2.302 peak 9691 weight 1.00000E+00 volume 3.34735E+05 ppm1 7.317 ppm2 3.956 !1
ASSI {437} (( resid 34 and name HB1 )) (( resid 34 and name HN )) 2.835 1.035 1.035 peak 9701 weight 1.00000E+00 volume 1.28293E+06 ppm1 7.317 ppm2 1.294
ASSI {438} ( resid 34 and name HD1#) (( resid 34 and name HN )) 3.667 1.866 1.866 peak 9703 weight 1.00000E+00 volume 4.29040E+05 ppm1 7.316 ppm2 0.784
ASSI {439} ( resid 34 and name HD2#) (( resid 34 and name HN )) 3.606 1.806 1.806 peak 9704 weight 1.00000E+00 volume 5.07517E+05 ppm1 7.323 ppm2 0.862
ASSI {440} (( resid 35 and name HN )) (( resid 36 and name HE )) 3.154 1.454 4.433 peak 5939 weight 1.00000E+00 volume 5.26404E+05 ppm1 9.600 ppm2 6.784 !3
ASSI {441} (( resid 35 and name HN )) (( resid 35 and name HA )) 2.703 0.9025 0.9025 peak 5943 weight 1.00000E+00 volume 1.98398E+06 ppm1 9.604 ppm2 4.488
ASSI {442} (( resid 35 and name HN )) ( resid 35 and name HB# ) 2.625 0.825 0.825 peak 5944 weight 1.00000E+00 volume 2.51275E+06 ppm1 9.606 ppm2 3.950
ASSI {443} (( resid 35 and name HN )) (( resid 36 and name HG2 )) 3.233 1.533 3.683 peak 5950 weight 1.00000E+00 volume 4.10778E+05 ppm1 9.601 ppm2 1.547 !2
ASSI {444} (( resid 35 and name HN )) (( resid 36 and name HN )) 2.487 0.687 0.687 peak 7068 weight 1.00000E+00 volume 4.31509E+06 ppm1 7.958 ppm2 9.600
ASSI {445} (( resid 35 and name HA )) (( resid 36 and name HN )) 2.768 0.968 0.968 peak 7078 weight 1.00000E+00 volume 1.59949E+06 ppm1 7.959 ppm2 4.488
ASSI {446} (( resid 36 and name HN )) ( resid 35 and name HB# ) 2.743 0.943 0.943 peak 7080 weight 1.00000E+00 volume 1.70356E+06 ppm1 7.957 ppm2 3.950
ASSI {447} (( resid 36 and name HN )) (( resid 36 and name HE )) 3.09 1.39 2.53 peak 7074 weight 1.00000E+00 volume 5.89526E+05 ppm1 7.955 ppm2 6.779 !2
ASSI {448} (( resid 36 and name HN )) (( resid 36 and name HA )) 2.711 0.911 0.911 peak 7076 weight 1.00000E+00 volume 1.91282E+06 ppm1 7.959 ppm2 4.788
ASSI {449} (( resid 36 and name HN )) (( resid 36 and name HD1 )) 3.097 1.397 4.407 peak 7083 weight 1.00000E+00 volume 5.91241E+05 ppm1 7.956 ppm2 3.238 !3
ASSI {450} (( resid 36 and name HN )) (( resid 36 and name HB1 )) 2.838 1.038 1.038 peak 7087 weight 1.00000E+00 volume 1.25604E+06 ppm1 7.958 ppm2 2.072
ASSI {451} (( resid 80 and name HN )) (( resid 36 and name HA )) 3.034 1.334 2.384 peak 7784 weight 1.00000E+00 volume 6.73508E+05 ppm1 7.146 ppm2 4.802 !2
ASSI {452} (( resid 80 and name HN )) (( resid 36 and name HB1 )) 3.471 1.771 4.441 peak 7793 weight 1.00000E+00 volume 2.30097E+05 ppm1 7.156 ppm2 2.044 !3
ASSI {453} (( resid 79 and name HN )) (( resid 36 and name HA )) 2.933 1.233 4.253 peak 7902 weight 1.00000E+00 volume 9.08996E+05 ppm1 7.874 ppm2 4.778 !4
ASSI {454} (( resid 39 and name HN )) (( resid 36 and name HB1 )) 3.407 1.707 5.187 peak 8012 weight 1.00000E+00 volume 2.69962E+05 ppm1 8.398 ppm2 2.046 !1
ASSI {455} (( resid 37 and name HN )) (( resid 36 and name HE )) 3.266 1.566 3.026 peak 9004 weight 1.00000E+00 volume 3.88401E+05 ppm1 9.788 ppm2 6.779 !2
ASSI {456} (( resid 37 and name HN )) (( resid 36 and name HA )) 2.589 0.789 0.789 peak 9012 weight 1.00000E+00 volume 2.90025E+06 ppm1 9.782 ppm2 4.782
ASSI {457} (( resid 37 and name HN )) (( resid 36 and name HB1 )) 2.758 0.958 0.958 peak 9023 weight 1.00000E+00 volume 1.61443E+06 ppm1 9.782 ppm2 2.067
ASSI {458} (( resid 37 and name HN )) (( resid 36 and name HB2 )) 2.655 0.955 1.534 peak 9026 weight 1.00000E+00 volume 2.27326E+06 ppm1 9.781 ppm2 1.762 !1
ASSI {459} (( resid 39 and name HN )) (( resid 37 and name HB2 )) 3.016 1.316 4.246 peak 8008 weight 1.00000E+00 volume 7.49584E+05 ppm1 8.397 ppm2 2.626 !3
ASSI {460} (( resid 37 and name HN )) (( resid 38 and name HN )) 2.997 1.197 1.197 peak 8993 weight 1.00000E+00 volume 7.71230E+05 ppm1 9.784 ppm2 8.522
ASSI {461} (( resid 37 and name HN )) (( resid 38 and name HD22)) 3.289 1.589 2.959 peak 8995 weight 1.00000E+00 volume 3.48201E+05 ppm1 9.783 ppm2 8.150 !1
ASSI {462} (( resid 37 and name HN )) (( resid 79 and name HN )) 3.42 1.72 2.13 peak 8998 weight 1.00000E+00 volume 2.59329E+05 ppm1 9.783 ppm2 7.866 !1
ASSI {463} (( resid 37 and name HN )) (( resid 78 and name HN )) 3.354 1.654 4.244 peak 8999 weight 1.00000E+00 volume 2.99575E+05 ppm1 9.786 ppm2 7.723 !3
ASSI {464} (( resid 80 and name HN )) (( resid 37 and name HN )) 3.017 1.217 1.217 peak 9001 weight 1.00000E+00 volume 7.77987E+05 ppm1 9.784 ppm2 7.135
ASSI {465} (( resid 37 and name HN )) (( resid 73 and name HZ3 )) 3.514 1.714 1.714 peak 9006 weight 1.00000E+00 volume 2.01088E+05 ppm1 9.792 ppm2 6.661
OR {465} (( resid 37 and name HN )) (( resid 73 and name HH2 ))
ASSI {466} (( resid 37 and name HN )) (( resid 39 and name HA )) 3.288 1.588 5.808 peak 9010 weight 1.00000E+00 volume 3.51638E+05 ppm1 9.784 ppm2 5.013 !2
ASSI {467} (( resid 37 and name HN )) (( resid 37 and name HB2 )) 2.7 0.8995 0.8995 peak 9020 weight 1.00000E+00 volume 1.98742E+06 ppm1 9.786 ppm2 2.628
ASSI {468} (( resid 70 and name HB1 )) (( resid 37 and name HN )) 3.155 1.455 3.295 peak 9022 weight 1.00000E+00 volume 4.95453E+05 ppm1 9.784 ppm2 2.295 !2
ASSI {469} (( resid 80 and name HB1 )) (( resid 37 and name HN )) 2.928 1.228 2.378 peak 9027 weight 1.00000E+00 volume 9.26450E+05 ppm1 9.785 ppm2 1.578 !1
ASSI {470} ( resid 80 and name HD2#) (( resid 37 and name HN )) 3.94 2.24 2.7 peak 9030 weight 1.00000E+00 volume 2.50898E+05 ppm1 9.788 ppm2 1.185 !1
ASSI {471} (( resid 37 and name HB2 )) (( resid 38 and name HN )) 3.081 1.281 1.281 peak 9478 weight 1.00000E+00 volume 6.23213E+05 ppm1 8.504 ppm2 2.631
ASSI {472} (( resid 78 and name HA )) (( resid 38 and name HD21)) 3.44 1.74 4.34 peak 5449 weight 1.00000E+00 volume 2.43680E+05 ppm1 8.555 ppm2 4.642 !3
ASSI {473} (( resid 69 and name HN )) (( resid 38 and name HA )) 3.027 1.327 3.767 peak 7377 weight 1.00000E+00 volume 6.71412E+05 ppm1 6.913 ppm2 5.290 !2
ASSI {474} (( resid 40 and name HN )) (( resid 38 and name HA )) 3.375 1.675 2.535 peak 7588 weight 1.00000E+00 volume 2.76155E+05 ppm1 9.099 ppm2 5.271 !1
ASSI {475} (( resid 39 and name HN )) (( resid 38 and name HN )) 2.509 0.809 1.719 peak 7972 weight 1.00000E+00 volume 3.92142E+06 ppm1 8.395 ppm2 8.498 !1
ASSI {476} (( resid 70 and name HB1 )) (( resid 38 and name HN )) 2.728 1.028 2.677 peak 9479 weight 1.00000E+00 volume 1.77080E+06 ppm1 8.493 ppm2 2.308 !2
ASSI {477} (( resid 38 and name HD22)) (( resid 38 and name HN )) 2.903 1.203 2.753 peak 11437 weight 1.00000E+00 volume 1.00143E+06 ppm1 8.498 ppm2 8.155 !2
ASSI {478} (( resid 39 and name HN )) (( resid 38 and name HD22)) 3.137 1.437 3.727 peak 12547 weight 1.00000E+00 volume 5.61175E+05 ppm1 8.397 ppm2 8.166 !3
ASSI {479} (( resid 67 and name HN )) (( resid 39 and name HA )) 3.154 1.454 2.063 peak 6976 weight 1.00000E+00 volume 4.86672E+05 ppm1 9.257 ppm2 5.029 !1
ASSI {480} (( resid 69 and name HN )) (( resid 39 and name HA )) 3.093 1.293 1.293 peak 7376 weight 1.00000E+00 volume 6.10996E+05 ppm1 6.914 ppm2 5.022
ASSI {481} (( resid 40 and name HN )) (( resid 39 and name HB1 )) 3.032 1.232 1.232 peak 7592 weight 1.00000E+00 volume 7.46311E+05 ppm1 9.089 ppm2 4.312
ASSI {482} (( resid 69 and name HN )) (( resid 39 and name HN )) 3.162 1.462 2.052 peak 7978 weight 1.00000E+00 volume 5.10263E+05 ppm1 8.394 ppm2 6.901 !1
ASSI {483} (( resid 40 and name HN )) (( resid 39 and name HN )) 3.104 1.304 1.304 peak 7982 weight 1.00000E+00 volume 5.91123E+05 ppm1 8.392 ppm2 9.094
ASSI {484} (( resid 39 and name HN )) (( resid 39 and name HA )) 2.952 1.152 1.152 peak 7992 weight 1.00000E+00 volume 8.78078E+05 ppm1 8.395 ppm2 5.008
ASSI {485} (( resid 39 and name HB1 )) (( resid 39 and name HN )) 3.155 1.356 1.356 peak 7997 weight 1.00000E+00 volume 5.16011E+05 ppm1 8.396 ppm2 4.336
ASSI {486} (( resid 39 and name HN )) (( resid 68 and name HB1 )) 3.193 1.493 5.093 peak 8011 weight 1.00000E+00 volume 4.66212E+05 ppm1 8.397 ppm2 2.154 !3
ASSI {487} (( resid 39 and name HN )) (( resid 69 and name HG1 )) 3.322 1.622 2.902 peak 8013 weight 1.00000E+00 volume 3.30101E+05 ppm1 8.395 ppm2 1.938 !2
ASSI {488} (( resid 39 and name HN )) ( resid 40 and name HD1#) 3.74 1.94 1.94 peak 8027 weight 1.00000E+00 volume 3.81442E+05 ppm1 8.397 ppm2 -0.581
ASSI {489} ( resid 40 and name HG2#) (( resid 42 and name HN )) 3.608 1.808 1.808 peak 5343 weight 1.00000E+00 volume 5.24319E+05 ppm1 9.325 ppm2 0.245
ASSI {490} (( resid 42 and name HN )) ( resid 40 and name HD1#) 4.452 2.652 2.652 peak 5344 weight 1.00000E+00 volume 1.20811E+05 ppm1 9.326 ppm2 -0.580
ASSI {491} (( resid 47 and name HN )) ( resid 40 and name HG2#) 3.835 2.135 3.554 peak 6958 weight 1.00000E+00 volume 3.07430E+05 ppm1 8.576 ppm2 0.254 !2
ASSI {492} (( resid 40 and name HN )) (( resid 67 and name HN )) 3.152 1.353 1.353 peak 6962 weight 1.00000E+00 volume 4.86696E+05 ppm1 9.256 ppm2 9.098
ASSI {493} ( resid 40 and name HG2#) (( resid 67 and name HN )) 3.746 1.946 1.946 peak 6995 weight 1.00000E+00 volume 3.56544E+05 ppm1 9.253 ppm2 0.240
ASSI {494} (( resid 9 and name HN )) ( resid 40 and name HG2#) 3.272 1.472 1.472 peak 7437 weight 1.00000E+00 volume 1.12491E+06 ppm1 8.355 ppm2 0.247
ASSI {495} (( resid 40 and name HN )) (( resid 73 and name HN )) 2.934 1.234 4.955 peak 7577 weight 1.00000E+00 volume 9.26013E+05 ppm1 9.093 ppm2 7.263 !4
ASSI {496} (( resid 69 and name HN )) (( resid 40 and name HN )) 2.954 1.154 1.154 peak 7581 weight 1.00000E+00 volume 8.85062E+05 ppm1 9.095 ppm2 6.891
ASSI {497} (( resid 68 and name HA )) (( resid 40 and name HN )) 3.102 1.402 1.812 peak 7595 weight 1.00000E+00 volume 5.75450E+05 ppm1 9.090 ppm2 3.694 !1
ASSI {498} (( resid 62 and name HB1 )) (( resid 40 and name HN )) 3.186 1.486 5.115 peak 7608 weight 1.00000E+00 volume 4.67363E+05 ppm1 9.095 ppm2 1.408 !2
ASSI {499} (( resid 40 and name HN )) ( resid 40 and name HG2#) 3.51 1.71 1.71 peak 7615 weight 1.00000E+00 volume 6.42149E+05 ppm1 9.092 ppm2 0.240
ASSI {500} ( resid 62 and name HD2#) (( resid 40 and name HN )) 3.915 2.115 2.115 peak 7616 weight 1.00000E+00 volume 2.79055E+05 ppm1 9.096 ppm2 -0.228
ASSI {501} (( resid 40 and name HN )) ( resid 40 and name HD1#) 3.59 1.79 1.79 peak 7617 weight 1.00000E+00 volume 5.43029E+05 ppm1 9.092 ppm2 -0.595
ASSI {502} (( resid 73 and name HN )) (( resid 40 and name HG11)) 3.551 1.851 5.611 peak 8311 weight 1.00000E+00 volume 1.76134E+05 ppm1 7.277 ppm2 1.385 !4
ASSI {503} (( resid 40 and name HN )) (( resid 73 and name HE3 )) 3.45 1.75 3.191 peak 10714 weight 1.00000E+00 volume 2.55406E+05 ppm1 9.093 ppm2 6.410 !2
ASSI {504} (( resid 41 and name HN )) (( resid 40 and name HA )) 2.732 0.932 0.932 peak 11074 weight 1.00000E+00 volume 1.77457E+06 ppm1 9.039 ppm2 5.374
ASSI {505} ( resid 40 and name HG2#) (( resid 41 and name HN )) 3.024 1.224 1.224 peak 11092 weight 1.00000E+00 volume 2.18461E+06 ppm1 9.039 ppm2 0.252
ASSI {506} (( resid 41 and name HN )) ( resid 40 and name HD1#) 3.575 1.776 1.776 peak 11095 weight 1.00000E+00 volume 5.42144E+05 ppm1 9.040 ppm2 -0.588
ASSI {507} (( resid 42 and name HN )) (( resid 41 and name HN )) 3.275 1.475 1.475 peak 5317 weight 1.00000E+00 volume 3.94938E+05 ppm1 9.325 ppm2 9.020
ASSI {508} (( resid 42 and name HN )) (( resid 41 and name HA )) 2.564 0.764 0.764 peak 5325 weight 1.00000E+00 volume 3.17800E+06 ppm1 9.325 ppm2 4.981
ASSI {509} (( resid 42 and name HN )) (( resid 41 and name HG2 )) 3.435 1.735 2.775 peak 5339 weight 1.00000E+00 volume 2.80699E+05 ppm1 9.325 ppm2 1.303 !2
ASSI {510} (( resid 66 and name HN )) (( resid 41 and name HA )) 3.087 1.387 1.947 peak 6593 weight 1.00000E+00 volume 6.02098E+05 ppm1 8.325 ppm2 4.983 !1
ASSI {511} (( resid 66 and name HN )) (( resid 41 and name HG2 )) 3.207 1.507 4.047 peak 6611 weight 1.00000E+00 volume 4.52540E+05 ppm1 8.331 ppm2 1.289 !3
ASSI {512} (( resid 66 and name HN )) (( resid 41 and name HG1 )) 3.235 1.535 5.545 peak 6613 weight 1.00000E+00 volume 4.12434E+05 ppm1 8.322 ppm2 0.791 !3
ASSI {513} (( resid 41 and name HE1 )) (( resid 67 and name HN )) 3.272 1.472 1.472 peak 6987 weight 1.00000E+00 volume 3.64823E+05 ppm1 9.255 ppm2 1.668
OR {513} (( resid 41 and name HB2 )) (( resid 67 and name HN ))
ASSI {514} (( resid 41 and name HB1 )) (( resid 67 and name HN )) 3.271 1.471 1.471 peak 6988 weight 1.00000E+00 volume 3.66673E+05 ppm1 9.252 ppm2 1.744
ASSI {515} (( resid 65 and name HN )) (( resid 41 and name HA )) 3.201 1.401 1.401 peak 7047 weight 1.00000E+00 volume 4.27897E+05 ppm1 8.660 ppm2 4.997
ASSI {516} (( resid 41 and name HB2 )) (( resid 69 and name HN )) 2.942 1.242 6.463 peak 7398 weight 1.00000E+00 volume 8.78912E+05 ppm1 6.914 ppm2 1.677 !2
ASSI {517} (( resid 9 and name HN )) (( resid 41 and name HE1 )) 3.139 1.439 2.919 peak 7429 weight 1.00000E+00 volume 5.05114E+05 ppm1 8.359 ppm2 1.667 !2
OR {517} (( resid 9 and name HN )) (( resid 41 and name HB2 ))
ASSI {518} (( resid 43 and name HN )) (( resid 41 and name HE1 )) 3.397 1.697 2.747 peak 7765 weight 1.00000E+00 volume 2.65639E+05 ppm1 8.547 ppm2 1.688 !1
OR {518} (( resid 41 and name HB2 )) (( resid 43 and name HN ))
ASSI {519} (( resid 9 and name HN )) (( resid 41 and name HN )) 3.016 1.216 1.216 peak 8510 weight 1.00000E+00 volume 7.66744E+05 ppm1 9.035 ppm2 8.354
ASSI {520} (( resid 41 and name HN )) (( resid 66 and name HA )) 3.229 1.529 1.869 peak 8520 weight 1.00000E+00 volume 4.08590E+05 ppm1 9.031 ppm2 4.818 !1
ASSI {521} (( resid 41 and name HN )) (( resid 9 and name HB )) 2.984 1.184 1.184 peak 8525 weight 1.00000E+00 volume 8.43559E+05 ppm1 9.038 ppm2 3.514
ASSI {522} (( resid 41 and name HB1 )) (( resid 41 and name HN )) 2.908 1.108 1.108 peak 8529 weight 1.00000E+00 volume 1.03534E+06 ppm1 9.038 ppm2 1.728
ASSI {523} (( resid 41 and name HN )) (( resid 41 and name HG2 )) 3.043 1.243 1.243 peak 11087 weight 1.00000E+00 volume 6.85731E+05 ppm1 9.040 ppm2 1.308
ASSI {524} ( resid 62 and name HD2#) (( resid 41 and name HN )) 3.916 2.116 2.116 peak 11093 weight 1.00000E+00 volume 2.63047E+05 ppm1 9.040 ppm2 -0.225
ASSI {525} (( resid 41 and name HN )) ( resid 8 and name HD1#) 3.87 2.07 2.07 peak 11094 weight 1.00000E+00 volume 3.03621E+05 ppm1 9.040 ppm2 -0.084
ASSI {526} ( resid 9 and name HG2#) (( resid 41 and name HN )) 3.372 1.571 1.571 peak 12751 weight 1.00000E+00 volume 9.13898E+05 ppm1 9.044 ppm2 0.551
ASSI {527} (( resid 65 and name HN )) (( resid 42 and name HN )) 2.814 1.014 1.014 peak 5319 weight 1.00000E+00 volume 1.40557E+06 ppm1 9.323 ppm2 8.656
ASSI {528} (( resid 42 and name HN )) (( resid 47 and name HD1 )) 3.242 1.542 2.522 peak 5322 weight 1.00000E+00 volume 3.98137E+05 ppm1 9.323 ppm2 6.952 !1
ASSI {529} (( resid 64 and name HA )) (( resid 42 and name HN )) 2.993 1.293 1.753 peak 5329 weight 1.00000E+00 volume 8.23170E+05 ppm1 9.324 ppm2 4.015 !1
ASSI {530} (( resid 42 and name HN )) (( resid 65 and name HA2 )) 3.471 1.771 2.251 peak 5331 weight 1.00000E+00 volume 2.42007E+05 ppm1 9.325 ppm2 3.901 !1
ASSI {531} (( resid 7 and name HB2 )) (( resid 42 and name HN )) 3.098 1.398 6.018 peak 5338 weight 1.00000E+00 volume 6.02968E+05 ppm1 9.325 ppm2 1.655 !2
ASSI {532} (( resid 44 and name HN )) (( resid 42 and name HN )) 3.279 1.579 2.648 peak 5502 weight 1.00000E+00 volume 3.58627E+05 ppm1 9.322 ppm2 8.436 !1
ASSI {533} (( resid 64 and name HE22)) (( resid 42 and name HN )) 3.5 1.7 1.7 peak 5989 weight 1.00000E+00 volume 2.18553E+05 ppm1 6.923 ppm2 9.311
ASSI {534} (( resid 66 and name HN )) (( resid 42 and name HN )) 2.913 1.213 3.094 peak 6588 weight 1.00000E+00 volume 9.89174E+05 ppm1 8.326 ppm2 9.309 !3
ASSI {535} (( resid 47 and name HN )) (( resid 42 and name HA )) 3.33 1.63 5.8 peak 6942 weight 1.00000E+00 volume 3.09312E+05 ppm1 8.583 ppm2 4.219 !4
ASSI {536} (( resid 65 and name HN )) ( resid 42 and name HG2#) 3.058 1.258 1.258 peak 7060 weight 1.00000E+00 volume 1.98344E+06 ppm1 8.661 ppm2 1.080
ASSI {537} (( resid 65 and name HN )) ( resid 42 and name HG1#) 3.268 1.468 1.468 peak 7062 weight 1.00000E+00 volume 1.12355E+06 ppm1 8.661 ppm2 0.711
ASSI {538} (( resid 44 and name HN )) ( resid 42 and name HG2#) 3.278 1.478 1.478 peak 7119 weight 1.00000E+00 volume 1.10935E+06 ppm1 8.440 ppm2 1.091
ASSI {539} (( resid 9 and name HN )) (( resid 42 and name HA )) 2.931 1.131 1.131 peak 7419 weight 1.00000E+00 volume 9.48863E+05 ppm1 8.360 ppm2 4.240
ASSI {540} (( resid 43 and name HN )) (( resid 42 and name HN )) 3.313 1.513 1.513 peak 7754 weight 1.00000E+00 volume 3.41493E+05 ppm1 8.551 ppm2 9.317
ASSI {541} (( resid 43 and name HN )) ( resid 42 and name HG2#) 3.17 1.37 1.37 peak 7767 weight 1.00000E+00 volume 1.48867E+06 ppm1 8.544 ppm2 1.083
ASSI {542} (( resid 43 and name HN )) ( resid 42 and name HG1#) 3.506 1.707 1.707 peak 7769 weight 1.00000E+00 volume 6.23550E+05 ppm1 8.542 ppm2 0.716
ASSI {543} ( resid 42 and name HG2#) (( resid 64 and name HN )) 3.133 1.433 1.853 peak 8096 weight 1.00000E+00 volume 1.60766E+06 ppm1 8.555 ppm2 1.084 !1
ASSI {544} (( resid 45 and name HN )) ( resid 42 and name HG2#) 3.622 1.821 1.821 peak 8457 weight 1.00000E+00 volume 4.79034E+05 ppm1 8.096 ppm2 1.096
ASSI {545} ( resid 9 and name HG2#) (( resid 42 and name HN )) 3.884 2.184 3.494 peak 9982 weight 1.00000E+00 volume 2.95784E+05 ppm1 9.331 ppm2 0.567 !2
ASSI {546} ( resid 62 and name HD2#) (( resid 42 and name HN )) 3.905 2.106 2.106 peak 9984 weight 1.00000E+00 volume 3.19841E+05 ppm1 9.331 ppm2 -0.224
ASSI {547} (( resid 64 and name HE22)) (( resid 43 and name HA )) 3.421 1.621 1.621 peak 5992 weight 1.00000E+00 volume 2.59915E+05 ppm1 6.918 ppm2 4.490
ASSI {548} (( resid 44 and name HN )) (( resid 43 and name HG1 )) 2.988 1.288 3.128 peak 7112 weight 1.00000E+00 volume 7.67610E+05 ppm1 8.444 ppm2 2.141 !2
ASSI {549} (( resid 44 and name HN )) (( resid 43 and name HB1 )) 2.838 1.138 2.438 peak 7113 weight 1.00000E+00 volume 1.24845E+06 ppm1 8.443 ppm2 2.045 !2
ASSI {550} (( resid 44 and name HN )) (( resid 43 and name HB2 )) 2.915 1.215 1.575 peak 7115 weight 1.00000E+00 volume 1.00634E+06 ppm1 8.444 ppm2 1.896 !1
ASSI {551} (( resid 43 and name HB1 )) (( resid 7 and name HN )) 3.452 1.752 3.822 peak 7141 weight 1.00000E+00 volume 2.32379E+05 ppm1 8.594 ppm2 2.059 !2
ASSI {552} (( resid 43 and name HB2 )) (( resid 7 and name HN )) 3.237 1.537 2.168 peak 7142 weight 1.00000E+00 volume 4.02902E+05 ppm1 8.593 ppm2 1.895 !1
ASSI {553} (( resid 9 and name HN )) (( resid 43 and name HN )) 3.067 1.367 2.777 peak 7405 weight 1.00000E+00 volume 6.23595E+05 ppm1 8.356 ppm2 8.543 !2
ASSI {554} (( resid 9 and name HN )) (( resid 43 and name HB1 )) 3.49 1.79 4.74 peak 7425 weight 1.00000E+00 volume 2.23221E+05 ppm1 8.350 ppm2 2.057 !3
ASSI {555} (( resid 43 and name HN )) (( resid 65 and name HN )) 3.196 1.496 3.866 peak 7753 weight 1.00000E+00 volume 4.26142E+05 ppm1 8.555 ppm2 8.641 !2
ASSI {556} (( resid 43 and name HN )) (( resid 64 and name HA )) 3.524 1.824 2.724 peak 7759 weight 1.00000E+00 volume 1.96948E+05 ppm1 8.550 ppm2 3.996 !2
ASSI {557} (( resid 43 and name HN )) (( resid 43 and name HG1 )) 3.075 1.275 1.275 peak 7761 weight 1.00000E+00 volume 6.20022E+05 ppm1 8.544 ppm2 2.148
ASSI {558} (( resid 43 and name HN )) (( resid 43 and name HG2 )) 3.093 1.292 1.292 peak 7763 weight 1.00000E+00 volume 5.86747E+05 ppm1 8.546 ppm2 2.202
ASSI {559} (( resid 43 and name HN )) (( resid 7 and name HG1 )) 3.352 1.552 1.552 peak 7768 weight 1.00000E+00 volume 3.03651E+05 ppm1 8.551 ppm2 1.212
ASSI {560} (( resid 44 and name HN )) (( resid 7 and name HN )) 2.828 1.128 1.578 peak 7098 weight 1.00000E+00 volume 1.27139E+06 ppm1 8.440 ppm2 8.592 !1
ASSI {561} (( resid 44 and name HN )) (( resid 64 and name HE22)) 3.369 1.569 1.569 peak 7101 weight 1.00000E+00 volume 2.84446E+05 ppm1 8.433 ppm2 6.924
ASSI {562} (( resid 44 and name HN )) (( resid 64 and name HA )) 3.004 1.204 1.204 peak 7108 weight 1.00000E+00 volume 7.08173E+05 ppm1 8.439 ppm2 4.025
ASSI {563} (( resid 44 and name HN )) (( resid 45 and name HA1 )) 3.389 1.689 2.129 peak 7109 weight 1.00000E+00 volume 2.66619E+05 ppm1 8.447 ppm2 3.850 !1
ASSI {564} (( resid 44 and name HN )) (( resid 64 and name HG2 )) 3.462 1.662 1.662 peak 7110 weight 1.00000E+00 volume 2.30900E+05 ppm1 8.433 ppm2 2.319
ASSI {565} (( resid 7 and name HB2 )) (( resid 44 and name HN )) 3.255 1.555 3.365 peak 7117 weight 1.00000E+00 volume 3.90911E+05 ppm1 8.449 ppm2 1.647 !2
ASSI {566} (( resid 44 and name HN )) (( resid 7 and name HG1 )) 3.574 1.874 4.274 peak 7118 weight 1.00000E+00 volume 1.79510E+05 ppm1 8.436 ppm2 1.203 !2
ASSI {567} (( resid 44 and name HN )) (( resid 64 and name HN )) 3.114 1.414 3.414 peak 8066 weight 1.00000E+00 volume 5.62500E+05 ppm1 8.550 ppm2 8.438 !2
ASSI {568} (( resid 44 and name HN )) (( resid 45 and name HN )) 2.959 1.159 1.159 peak 8440 weight 1.00000E+00 volume 8.82482E+05 ppm1 8.092 ppm2 8.437
ASSI {569} (( resid 45 and name HN )) (( resid 47 and name HE1 )) 3.189 1.389 1.389 peak 6377 weight 1.00000E+00 volume 4.66344E+05 ppm1 9.465 ppm2 8.103
ASSI {570} (( resid 7 and name HN )) (( resid 45 and name HA1 )) 3.54 1.74 1.74 peak 7135 weight 1.00000E+00 volume 1.93543E+05 ppm1 8.586 ppm2 3.865
ASSI {571} (( resid 45 and name HN )) (( resid 64 and name HN )) 3.287 1.587 2.497 peak 8070 weight 1.00000E+00 volume 3.54017E+05 ppm1 8.560 ppm2 8.098 !1
ASSI {572} (( resid 5 and name HN )) (( resid 45 and name HN )) 3.348 1.648 3.947 peak 8441 weight 1.00000E+00 volume 3.09131E+05 ppm1 8.098 ppm2 8.302 !3
ASSI {573} (( resid 64 and name HE22)) (( resid 45 and name HN )) 3.367 1.667 3.727 peak 8444 weight 1.00000E+00 volume 2.95736E+05 ppm1 8.093 ppm2 6.925 !2
ASSI {574} (( resid 45 and name HN )) (( resid 6 and name HA )) 3.056 1.256 1.256 peak 8445 weight 1.00000E+00 volume 6.69093E+05 ppm1 8.095 ppm2 4.521
ASSI {575} (( resid 45 and name HN )) (( resid 45 and name HA1 )) 2.664 0.8645 0.8645 peak 8449 weight 1.00000E+00 volume 2.22198E+06 ppm1 8.098 ppm2 3.845
ASSI {576} (( resid 45 and name HN )) (( resid 64 and name HB1 )) 3.111 1.411 3.281 peak 8456 weight 1.00000E+00 volume 5.55685E+05 ppm1 8.105 ppm2 2.000 !2
ASSI {577} (( resid 45 and name HN )) ( resid 6 and name HG2#) 3.603 1.803 1.803 peak 8458 weight 1.00000E+00 volume 4.94351E+05 ppm1 8.105 ppm2 0.992
ASSI {578} (( resid 45 and name HN )) ( resid 85 and name HB# ) 4.095 2.294 2.294 peak 8460 weight 1.00000E+00 volume 1.97726E+05 ppm1 8.093 ppm2 0.125
ASSI {579} (( resid 46 and name HN )) (( resid 86 and name HN )) 2.416 0.716 3.686 peak 5188 weight 1.00000E+00 volume 5.45234E+06 ppm1 8.077 ppm2 8.072 !4
ASSI {580} (( resid 47 and name HE1 )) (( resid 46 and name HA )) 3.321 1.621 3.091 peak 6383 weight 1.00000E+00 volume 3.35000E+05 ppm1 9.455 ppm2 4.847 !2
ASSI {581} (( resid 47 and name HN )) (( resid 46 and name HA )) 2.588 0.788 0.788 peak 6938 weight 1.00000E+00 volume 2.89070E+06 ppm1 8.576 ppm2 4.855
ASSI {582} (( resid 64 and name HN )) (( resid 46 and name HA )) 2.99 1.19 1.19 peak 8074 weight 1.00000E+00 volume 7.98424E+05 ppm1 8.557 ppm2 4.853
ASSI {583} (( resid 47 and name HN )) (( resid 86 and name HN )) 3.537 1.736 1.736 peak 5191 weight 1.00000E+00 volume 2.01794E+05 ppm1 8.064 ppm2 8.564
ASSI {584} (( resid 47 and name HZ2 )) (( resid 86 and name HN )) 3.468 1.668 1.668 peak 5473 weight 1.00000E+00 volume 2.29198E+05 ppm1 8.077 ppm2 6.964
OR {584} (( resid 47 and name HD1 )) (( resid 86 and name HN ))
ASSI {585} (( resid 47 and name HB1 )) (( resid 86 and name HN )) 3.325 1.625 2.045 peak 5475 weight 1.00000E+00 volume 3.31853E+05 ppm1 8.086 ppm2 2.926 !1
ASSI {586} (( resid 48 and name HN )) (( resid 47 and name HE3 )) 3.181 1.381 1.381 peak 5701 weight 1.00000E+00 volume 4.60091E+05 ppm1 9.522 ppm2 7.181
ASSI {587} (( resid 48 and name HN )) (( resid 47 and name HD1 )) 3.471 1.771 2.481 peak 5702 weight 1.00000E+00 volume 2.25561E+05 ppm1 9.536 ppm2 6.956 !1
ASSI {588} (( resid 48 and name HN )) (( resid 47 and name HB1 )) 2.91 1.11 1.11 peak 5715 weight 1.00000E+00 volume 9.91820E+05 ppm1 9.522 ppm2 2.938
ASSI {589} (( resid 48 and name HN )) (( resid 47 and name HB2 )) 2.971 1.171 1.171 peak 5716 weight 1.00000E+00 volume 8.36949E+05 ppm1 9.522 ppm2 2.663
ASSI {590} (( resid 85 and name HN )) (( resid 47 and name HZ2 )) 3.53 1.731 1.731 peak 5777 weight 1.00000E+00 volume 1.93793E+05 ppm1 8.236 ppm2 6.973
ASSI {591} (( resid 85 and name HN )) (( resid 47 and name HH2 )) 3.56 1.76 1.76 peak 5778 weight 1.00000E+00 volume 1.79765E+05 ppm1 8.238 ppm2 6.656
ASSI {592} (( resid 47 and name HE1 )) (( resid 7 and name HA )) 3.368 1.568 1.568 peak 6382 weight 1.00000E+00 volume 3.06421E+05 ppm1 9.455 ppm2 4.994
ASSI {593} (( resid 47 and name HE1 )) (( resid 6 and name HA )) 3.012 1.212 1.212 peak 6384 weight 1.00000E+00 volume 7.81691E+05 ppm1 9.464 ppm2 4.533
ASSI {594} (( resid 47 and name HN )) (( resid 62 and name HN )) 3.04 1.24 1.24 peak 6929 weight 1.00000E+00 volume 6.85223E+05 ppm1 8.575 ppm2 9.652
ASSI {595} (( resid 47 and name HN )) (( resid 48 and name HN )) 3.098 1.298 1.298 peak 6930 weight 1.00000E+00 volume 5.93994E+05 ppm1 8.578 ppm2 9.516
ASSI {596} (( resid 47 and name HN )) (( resid 47 and name HZ2 )) 2.997 1.197 1.197 peak 6934 weight 1.00000E+00 volume 7.86913E+05 ppm1 8.572 ppm2 6.962
OR {596} (( resid 47 and name HN )) (( resid 47 and name HD1 ))
ASSI {597} (( resid 47 and name HN )) (( resid 48 and name HA )) 3.423 1.623 1.623 peak 6936 weight 1.00000E+00 volume 2.72663E+05 ppm1 8.580 ppm2 5.190
ASSI {598} (( resid 47 and name HN )) (( resid 61 and name HA )) 2.956 1.256 1.996 peak 6940 weight 1.00000E+00 volume 8.42770E+05 ppm1 8.577 ppm2 4.982 !1
ASSI {599} (( resid 47 and name HN )) (( resid 47 and name HB1 )) 2.917 1.117 1.117 peak 6945 weight 1.00000E+00 volume 9.96876E+05 ppm1 8.576 ppm2 2.930
ASSI {600} (( resid 47 and name HN )) (( resid 47 and name HB2 )) 3.375 1.575 1.575 peak 6948 weight 1.00000E+00 volume 2.84141E+05 ppm1 8.578 ppm2 2.668
ASSI {601} (( resid 47 and name HN )) (( resid 64 and name HB1 )) 3.231 1.531 4.941 peak 6949 weight 1.00000E+00 volume 4.08081E+05 ppm1 8.579 ppm2 2.028 !2
ASSI {602} (( resid 47 and name HN )) (( resid 62 and name HB2 )) 3.169 1.469 1.929 peak 6951 weight 1.00000E+00 volume 4.78938E+05 ppm1 8.580 ppm2 1.351 !1
ASSI {603} (( resid 47 and name HN )) (( resid 86 and name HB )) 3.29 1.49 1.49 peak 6952 weight 1.00000E+00 volume 3.44064E+05 ppm1 8.574 ppm2 1.553
ASSI {604} (( resid 47 and name HN )) ( resid 8 and name HD1#) 3.579 1.779 1.779 peak 6959 weight 1.00000E+00 volume 5.42518E+05 ppm1 8.580 ppm2 -0.085
ASSI {605} (( resid 47 and name HN )) ( resid 62 and name HD2#) 3.96 2.159 2.159 peak 6961 weight 1.00000E+00 volume 2.51959E+05 ppm1 8.579 ppm2 -0.219
ASSI {606} (( resid 47 and name HE1 )) (( resid 7 and name HN )) 2.997 1.297 2.197 peak 7123 weight 1.00000E+00 volume 8.05452E+05 ppm1 8.598 ppm2 9.456 !2
ASSI {607} (( resid 8 and name HN )) (( resid 47 and name HE1 )) 3.522 1.723 1.723 peak 7685 weight 1.00000E+00 volume 2.11156E+05 ppm1 8.463 ppm2 9.458
ASSI {608} (( resid 8 and name HN )) (( resid 47 and name HZ2 )) 3.089 1.289 1.289 peak 7687 weight 1.00000E+00 volume 6.17783E+05 ppm1 8.465 ppm2 6.948
ASSI {609} (( resid 84 and name HN )) (( resid 47 and name HA )) 3.498 1.698 1.698 peak 7877 weight 1.00000E+00 volume 2.16931E+05 ppm1 10.100 ppm2 4.819
ASSI {610} (( resid 47 and name HN )) (( resid 49 and name HN )) 2.973 1.273 3.113 peak 9654 weight 1.00000E+00 volume 8.20754E+05 ppm1 9.078 ppm2 8.563 !2
ASSI {611} (( resid 47 and name HZ2 )) (( resid 7 and name HN )) 3.159 1.358 1.358 peak 10545 weight 1.00000E+00 volume 5.02396E+05 ppm1 8.603 ppm2 6.950
OR {611} (( resid 47 and name HD1 )) (( resid 7 and name HN ))
ASSI {612} (( resid 64 and name HN )) (( resid 47 and name HD1 )) 3.458 1.758 2.418 peak 10893 weight 1.00000E+00 volume 2.32854E+05 ppm1 8.553 ppm2 6.947 !1
ASSI {613} (( resid 48 and name HN )) (( resid 86 and name HN )) 3.152 1.352 1.352 peak 5192 weight 1.00000E+00 volume 5.29639E+05 ppm1 8.075 ppm2 9.526
ASSI {614} (( resid 86 and name HN )) ( resid 48 and name HB# ) 4.116 2.316 2.316 peak 5199 weight 1.00000E+00 volume 1.97136E+05 ppm1 8.079 ppm2 1.115
ASSI {615} (( resid 62 and name HN )) (( resid 48 and name HN )) 3.229 1.529 1.869 peak 5691 weight 1.00000E+00 volume 4.37617E+05 ppm1 9.535 ppm2 9.648 !1
ASSI {616} (( resid 84 and name HN )) (( resid 48 and name HN )) 3.01 1.21 1.21 peak 5694 weight 1.00000E+00 volume 7.68825E+05 ppm1 9.525 ppm2 10.094
ASSI {617} (( resid 49 and name HN )) (( resid 48 and name HN )) 3.205 1.405 1.405 peak 5695 weight 1.00000E+00 volume 4.55260E+05 ppm1 9.525 ppm2 9.074
ASSI {618} (( resid 48 and name HN )) (( resid 83 and name HA )) 3.292 1.492 1.492 peak 5705 weight 1.00000E+00 volume 3.88866E+05 ppm1 9.522 ppm2 6.448
ASSI {619} (( resid 48 and name HN )) (( resid 48 and name HA )) 3.101 1.301 1.301 peak 5706 weight 1.00000E+00 volume 6.00459E+05 ppm1 9.524 ppm2 5.174
ASSI {620} (( resid 48 and name HN )) (( resid 62 and name HA )) 3.331 1.631 4.251 peak 5710 weight 1.00000E+00 volume 3.07817E+05 ppm1 9.524 ppm2 5.033 !2
ASSI {621} (( resid 48 and name HN )) (( resid 85 and name HA )) 3.006 1.206 1.206 peak 5714 weight 1.00000E+00 volume 7.38040E+05 ppm1 9.529 ppm2 3.195
ASSI {622} (( resid 48 and name HN )) ( resid 84 and name HG# ) 3.262 1.562 2.032 peak 5717 weight 1.00000E+00 volume 3.83077E+05 ppm1 9.525 ppm2 1.332 !1
ASSI {623} (( resid 48 and name HN )) (( resid 86 and name HB )) 3.299 1.499 1.499 peak 5719 weight 1.00000E+00 volume 3.48115E+05 ppm1 9.520 ppm2 1.562
ASSI {624} (( resid 48 and name HN )) ( resid 80 and name HD1#) 3.535 1.835 3.495 peak 5720 weight 1.00000E+00 volume 6.19593E+05 ppm1 9.526 ppm2 0.878 !2
ASSI {625} (( resid 48 and name HN )) ( resid 85 and name HB# ) 3.612 1.812 1.812 peak 5726 weight 1.00000E+00 volume 5.01382E+05 ppm1 9.519 ppm2 0.152
ASSI {626} ( resid 62 and name HD1#) (( resid 48 and name HN )) 3.984 2.284 2.684 peak 5727 weight 1.00000E+00 volume 2.27146E+05 ppm1 9.518 ppm2 0.272 !1
ASSI {627} (( resid 48 and name HN )) ( resid 8 and name HD1#) 3.884 2.084 2.084 peak 5728 weight 1.00000E+00 volume 2.66042E+05 ppm1 9.517 ppm2 -0.091
ASSI {628} (( resid 85 and name HN )) ( resid 48 and name HB# ) 3.939 2.139 2.139 peak 5787 weight 1.00000E+00 volume 2.57272E+05 ppm1 8.236 ppm2 1.121
ASSI {629} (( resid 62 and name HN )) (( resid 48 and name HA )) 3.137 1.337 1.337 peak 5856 weight 1.00000E+00 volume 5.18557E+05 ppm1 9.643 ppm2 5.176
ASSI {630} (( resid 61 and name HN )) (( resid 48 and name HA )) 3.542 1.742 1.742 peak 8578 weight 1.00000E+00 volume 1.88506E+05 ppm1 8.178 ppm2 5.193
ASSI {631} (( resid 49 and name HN )) (( resid 48 and name HA )) 2.59 0.79 0.79 peak 9658 weight 1.00000E+00 volume 2.82935E+06 ppm1 9.076 ppm2 5.168
ASSI {632} (( resid 9 and name HN )) ( resid 49 and name HG2#) 3.768 2.068 4.397 peak 7434 weight 1.00000E+00 volume 3.54929E+05 ppm1 8.360 ppm2 0.844 !2
ASSI {633} (( resid 84 and name HN )) (( resid 49 and name HN )) 3.519 1.719 1.719 peak 7864 weight 1.00000E+00 volume 2.14907E+05 ppm1 10.094 ppm2 9.069
ASSI {634} (( resid 84 and name HN )) (( resid 49 and name HA )) 3.235 1.435 1.435 peak 7876 weight 1.00000E+00 volume 4.21392E+05 ppm1 10.096 ppm2 5.355
ASSI {635} (( resid 52 and name HN )) ( resid 49 and name HG2#) 3.857 2.157 3.757 peak 8402 weight 1.00000E+00 volume 2.92327E+05 ppm1 8.274 ppm2 0.823 !2
ASSI {636} (( resid 81 and name HN )) ( resid 49 and name HG1#) 3.881 2.082 2.082 peak 9235 weight 1.00000E+00 volume 2.82574E+05 ppm1 8.728 ppm2 1.079
ASSI {637} (( resid 81 and name HN )) ( resid 49 and name HG2#) 3.764 1.964 1.964 peak 9236 weight 1.00000E+00 volume 3.59980E+05 ppm1 8.720 ppm2 0.847
ASSI {638} (( resid 49 and name HA )) (( resid 50 and name HN )) 2.724 0.9245 0.9245 peak 9527 weight 1.00000E+00 volume 1.82674E+06 ppm1 8.875 ppm2 5.348
ASSI {639} (( resid 50 and name HN )) (( resid 49 and name HB )) 2.883 1.083 1.083 peak 9539 weight 1.00000E+00 volume 1.09713E+06 ppm1 8.876 ppm2 2.313
ASSI {640} (( resid 50 and name HN )) ( resid 49 and name HG1#) 3.218 1.418 1.418 peak 9542 weight 1.00000E+00 volume 1.31392E+06 ppm1 8.877 ppm2 1.071
ASSI {641} (( resid 50 and name HN )) ( resid 49 and name HG2#) 3.41 1.611 1.611 peak 9546 weight 1.00000E+00 volume 8.08173E+05 ppm1 8.875 ppm2 0.832
ASSI {642} (( resid 49 and name HN )) (( resid 50 and name HN )) 3.321 1.521 1.521 peak 9651 weight 1.00000E+00 volume 3.21277E+05 ppm1 9.075 ppm2 8.865
ASSI {643} (( resid 49 and name HN )) (( resid 62 and name HN )) 3.181 1.381 1.381 peak 9653 weight 1.00000E+00 volume 4.85592E+05 ppm1 9.078 ppm2 9.649
ASSI {644} (( resid 49 and name HN )) (( resid 83 and name HA )) 3.45 1.65 1.65 peak 9656 weight 1.00000E+00 volume 2.34428E+05 ppm1 9.081 ppm2 6.439
ASSI {645} (( resid 49 and name HN )) (( resid 49 and name HA )) 3.152 1.352 1.352 peak 9657 weight 1.00000E+00 volume 4.79137E+05 ppm1 9.076 ppm2 5.334
ASSI {646} (( resid 49 and name HN )) (( resid 62 and name HA )) 3.072 1.372 3.152 peak 9659 weight 1.00000E+00 volume 6.15077E+05 ppm1 9.079 ppm2 5.041 !2
ASSI {647} (( resid 49 and name HN )) (( resid 61 and name HA )) 3.059 1.259 1.259 peak 9660 weight 1.00000E+00 volume 6.36192E+05 ppm1 9.072 ppm2 4.982
ASSI {648} (( resid 49 and name HN )) (( resid 62 and name HB1 )) 3.345 1.645 2.714 peak 9668 weight 1.00000E+00 volume 2.79231E+05 ppm1 9.074 ppm2 1.396 !1
ASSI {649} (( resid 49 and name HN )) ( resid 49 and name HG2#) 2.985 1.185 1.185 peak 9672 weight 1.00000E+00 volume 2.42964E+06 ppm1 9.075 ppm2 0.835
ASSI {650} ( resid 62 and name HD1#) (( resid 49 and name HN )) 3.569 1.769 1.769 peak 9674 weight 1.00000E+00 volume 5.49227E+05 ppm1 9.081 ppm2 0.276
ASSI {651} (( resid 49 and name HN )) ( resid 55 and name HD# ) 3.694 1.994 4.243 peak 11525 weight 1.00000E+00 volume 2.60715E+05 ppm1 9.082 ppm2 6.804 !2
ASSI {652} (( resid 51 and name HN )) (( resid 50 and name HA )) 2.974 1.174 1.174 peak 7506 weight 1.00000E+00 volume 8.28438E+05 ppm1 9.626 ppm2 5.588
ASSI {653} (( resid 57 and name HN )) (( resid 50 and name HB1 )) 3.245 1.545 2.785 peak 7560 weight 1.00000E+00 volume 4.10829E+05 ppm1 8.444 ppm2 3.219 !2
ASSI {654} (( resid 52 and name HN )) (( resid 50 and name HA )) 3.024 1.224 1.224 peak 8374 weight 1.00000E+00 volume 7.46921E+05 ppm1 8.266 ppm2 5.598
ASSI {655} (( resid 50 and name HN )) (( resid 81 and name HN )) 3.234 1.433 1.433 peak 9213 weight 1.00000E+00 volume 4.17746E+05 ppm1 8.728 ppm2 8.857
ASSI {656} (( resid 84 and name HN )) (( resid 50 and name HN )) 3.378 1.678 2.949 peak 9516 weight 1.00000E+00 volume 2.87629E+05 ppm1 8.869 ppm2 10.104 !2
ASSI {657} (( resid 50 and name HN )) (( resid 52 and name HN )) 3.382 1.682 2.152 peak 9517 weight 1.00000E+00 volume 2.91342E+05 ppm1 8.873 ppm2 8.269 !1
ASSI {658} (( resid 50 and name HN )) (( resid 83 and name HA )) 2.976 1.176 1.176 peak 9524 weight 1.00000E+00 volume 8.64620E+05 ppm1 8.877 ppm2 6.436
ASSI {659} (( resid 50 and name HN )) (( resid 50 and name HA )) 3.129 1.329 1.329 peak 9529 weight 1.00000E+00 volume 5.66171E+05 ppm1 8.873 ppm2 5.584
ASSI {660} (( resid 50 and name HN )) (( resid 59 and name HA )) 3.596 1.896 3.246 peak 9530 weight 1.00000E+00 volume 1.78543E+05 ppm1 8.891 ppm2 5.128 !2
ASSI {661} (( resid 50 and name HN )) (( resid 83 and name HB1 )) 3.227 1.527 1.957 peak 9533 weight 1.00000E+00 volume 4.24214E+05 ppm1 8.868 ppm2 3.720 !1
ASSI {662} (( resid 50 and name HN )) (( resid 81 and name HB1 )) 3.322 1.622 2.432 peak 9538 weight 1.00000E+00 volume 3.38684E+05 ppm1 8.871 ppm2 2.971 !1
ASSI {663} (( resid 50 and name HN )) ( resid 80 and name HD2#) 3.476 1.676 1.676 peak 9545 weight 1.00000E+00 volume 6.81546E+05 ppm1 8.867 ppm2 1.186
ASSI {664} (( resid 50 and name HN )) (( resid 51 and name HN )) 3.3 1.5 1.5 peak 11450 weight 1.00000E+00 volume 3.45144E+05 ppm1 8.869 ppm2 9.624
ASSI {665} (( resid 62 and name HB1 )) (( resid 50 and name HN )) 3.458 1.758 5.679 peak 11461 weight 1.00000E+00 volume 2.41004E+05 ppm1 8.867 ppm2 1.394 !2
ASSI {666} (( resid 56 and name HN )) (( resid 51 and name HN )) 3.502 1.802 3.062 peak 5599 weight 1.00000E+00 volume 2.06451E+05 ppm1 6.357 ppm2 9.629 !2
ASSI {667} (( resid 58 and name HN )) (( resid 51 and name HN )) 3.09 1.39 2.45 peak 6359 weight 1.00000E+00 volume 6.09411E+05 ppm1 8.310 ppm2 9.609 !2
ASSI {668} (( resid 58 and name HN )) (( resid 51 and name HG1 )) 3.038 1.338 4.289 peak 6367 weight 1.00000E+00 volume 6.89362E+05 ppm1 8.312 ppm2 2.713 !4
ASSI {669} (( resid 58 and name HN )) (( resid 51 and name HB2 )) 2.873 1.173 2.174 peak 6368 weight 1.00000E+00 volume 1.11091E+06 ppm1 8.306 ppm2 2.610 !2
ASSI {670} (( resid 58 and name HN )) (( resid 51 and name HB1 )) 2.872 1.172 1.572 peak 6369 weight 1.00000E+00 volume 1.08897E+06 ppm1 8.307 ppm2 2.491 !1
ASSI {671} (( resid 58 and name HN )) (( resid 51 and name HG2 )) 3.199 1.499 3.458 peak 6370 weight 1.00000E+00 volume 4.13471E+05 ppm1 8.297 ppm2 1.971 !2
ASSI {672} (( resid 77 and name HN )) (( resid 51 and name HG1 )) 3.252 1.552 4.042 peak 7238 weight 1.00000E+00 volume 3.83888E+05 ppm1 7.300 ppm2 2.721 !4
ASSI {673} (( resid 51 and name HN )) (( resid 51 and name HA )) 3.333 1.534 1.534 peak 7507 weight 1.00000E+00 volume 3.05047E+05 ppm1 9.618 ppm2 4.727
ASSI {674} (( resid 51 and name HN )) (( resid 57 and name HA2 )) 3.3 1.6 3.0 peak 7509 weight 1.00000E+00 volume 3.37986E+05 ppm1 9.621 ppm2 4.293 !2
ASSI {675} (( resid 79 and name HD1 )) (( resid 51 and name HN )) 3.438 1.738 6.458 peak 7511 weight 1.00000E+00 volume 2.38877E+05 ppm1 9.617 ppm2 3.164 !4
ASSI {676} (( resid 51 and name HN )) (( resid 51 and name HG1 )) 3.223 1.422 1.422 peak 7516 weight 1.00000E+00 volume 4.07939E+05 ppm1 9.616 ppm2 2.724
ASSI {677} (( resid 51 and name HN )) (( resid 51 and name HG2 )) 3.245 1.445 1.445 peak 7519 weight 1.00000E+00 volume 3.81385E+05 ppm1 9.610 ppm2 1.980
ASSI {678} ( resid 80 and name HD2#) (( resid 51 and name HN )) 3.639 1.839 1.839 peak 7523 weight 1.00000E+00 volume 4.59646E+05 ppm1 9.613 ppm2 1.179
ASSI {679} (( resid 57 and name HN )) (( resid 51 and name HB2 )) 3.133 1.433 3.913 peak 7564 weight 1.00000E+00 volume 5.30002E+05 ppm1 8.435 ppm2 2.632 !3
ASSI {680} (( resid 57 and name HN )) (( resid 51 and name HB1 )) 3.072 1.372 2.582 peak 7565 weight 1.00000E+00 volume 6.41632E+05 ppm1 8.435 ppm2 2.477 !2
ASSI {681} (( resid 57 and name HN )) (( resid 51 and name HG2 )) 3.409 1.709 4.279 peak 7567 weight 1.00000E+00 volume 2.56270E+05 ppm1 8.442 ppm2 1.981 !3
ASSI {682} (( resid 80 and name HN )) (( resid 51 and name HA )) 2.598 0.898 2.838 peak 7783 weight 1.00000E+00 volume 2.67334E+06 ppm1 7.148 ppm2 4.744 !3
ASSI {683} (( resid 79 and name HN )) (( resid 51 and name HG1 )) 3.114 1.414 2.884 peak 7910 weight 1.00000E+00 volume 5.45519E+05 ppm1 7.869 ppm2 2.716 !2
ASSI {684} (( resid 52 and name HN )) (( resid 51 and name HN )) 2.889 1.09 1.09 peak 8364 weight 1.00000E+00 volume 1.08407E+06 ppm1 8.264 ppm2 9.618
ASSI {685} (( resid 52 and name HN )) (( resid 51 and name HA )) 3.003 1.203 1.203 peak 8377 weight 1.00000E+00 volume 7.58318E+05 ppm1 8.266 ppm2 4.751
ASSI {686} (( resid 51 and name HB2 )) (( resid 52 and name HN )) 2.808 1.108 1.458 peak 8393 weight 1.00000E+00 volume 1.37138E+06 ppm1 8.264 ppm2 2.607 !1
ASSI {687} (( resid 51 and name HB1 )) (( resid 52 and name HN )) 2.766 0.966 0.966 peak 8394 weight 1.00000E+00 volume 1.56450E+06 ppm1 8.263 ppm2 2.484
ASSI {688} (( resid 52 and name HN )) (( resid 51 and name HG2 )) 2.978 1.178 1.178 peak 8397 weight 1.00000E+00 volume 8.25799E+05 ppm1 8.262 ppm2 1.979
ASSI {689} (( resid 81 and name HN )) (( resid 51 and name HA )) 3.078 1.278 1.278 peak 9220 weight 1.00000E+00 volume 6.27497E+05 ppm1 8.728 ppm2 4.734
ASSI {690} (( resid 51 and name HB1 )) (( resid 81 and name HN )) 3.424 1.724 2.634 peak 9229 weight 1.00000E+00 volume 2.36487E+05 ppm1 8.723 ppm2 2.497 !1
ASSI {691} (( resid 56 and name HN )) (( resid 51 and name HB1 )) 3.427 1.727 2.697 peak 10051 weight 1.00000E+00 volume 2.61936E+05 ppm1 6.346 ppm2 2.498 !1
ASSI {692} (( resid 51 and name HB2 )) (( resid 51 and name HN )) 3.054 1.255 1.255 peak 10688 weight 1.00000E+00 volume 6.52948E+05 ppm1 9.622 ppm2 2.617
ASSI {693} (( resid 51 and name HB1 )) (( resid 51 and name HN )) 3.048 1.248 1.248 peak 10689 weight 1.00000E+00 volume 6.63676E+05 ppm1 9.618 ppm2 2.494
ASSI {694} (( resid 56 and name HN )) (( resid 52 and name HE )) 3.336 1.636 4.016 peak 5595 weight 1.00000E+00 volume 3.16653E+05 ppm1 6.349 ppm2 7.037 !3
ASSI {695} (( resid 56 and name HN )) (( resid 52 and name HB1 )) 2.947 1.247 2.037 peak 5616 weight 1.00000E+00 volume 9.15987E+05 ppm1 6.349 ppm2 1.806 !1
ASSI {696} (( resid 56 and name HN )) (( resid 52 and name HG1 )) 3.118 1.418 3.068 peak 5619 weight 1.00000E+00 volume 5.76340E+05 ppm1 6.355 ppm2 1.477 !2
ASSI {697} (( resid 57 and name HN )) (( resid 52 and name HD2 )) 3.141 1.441 3.261 peak 7561 weight 1.00000E+00 volume 5.53058E+05 ppm1 8.438 ppm2 3.086 !2
ASSI {698} (( resid 57 and name HN )) (( resid 52 and name HN )) 2.987 1.287 2.478 peak 8361 weight 1.00000E+00 volume 8.45452E+05 ppm1 8.268 ppm2 8.428 !2
ASSI {699} (( resid 52 and name HN )) ( resid 55 and name HD# ) 3.486 1.786 4.546 peak 8370 weight 1.00000E+00 volume 4.27426E+05 ppm1 8.265 ppm2 6.801 !3
ASSI {700} (( resid 52 and name HN )) (( resid 80 and name HA )) 3.199 1.499 2.858 peak 8376 weight 1.00000E+00 volume 4.27459E+05 ppm1 8.258 ppm2 4.973 !2
ASSI {701} (( resid 52 and name HN )) (( resid 52 and name HA )) 2.771 0.971 0.971 peak 8378 weight 1.00000E+00 volume 1.64883E+06 ppm1 8.263 ppm2 4.630
ASSI {702} (( resid 56 and name HA )) (( resid 52 and name HN )) 3.223 1.523 2.863 peak 8380 weight 1.00000E+00 volume 4.00934E+05 ppm1 8.267 ppm2 4.917 !2
ASSI {703} (( resid 52 and name HN )) (( resid 57 and name HA2 )) 2.877 1.177 2.027 peak 8382 weight 1.00000E+00 volume 1.05561E+06 ppm1 8.264 ppm2 4.294 !1
ASSI {704} (( resid 52 and name HN )) (( resid 57 and name HA1 )) 2.892 1.092 1.092 peak 8384 weight 1.00000E+00 volume 1.03818E+06 ppm1 8.265 ppm2 3.674
ASSI {705} (( resid 52 and name HN )) (( resid 53 and name HD1 )) 2.915 1.215 1.995 peak 8385 weight 1.00000E+00 volume 9.85197E+05 ppm1 8.264 ppm2 3.601 !1
ASSI {706} (( resid 52 and name HN )) (( resid 52 and name HD2 )) 2.889 1.189 2.529 peak 8388 weight 1.00000E+00 volume 1.10594E+06 ppm1 8.265 ppm2 3.093 !1
ASSI {707} (( resid 81 and name HN )) (( resid 52 and name HA )) 3.492 1.692 1.692 peak 9224 weight 1.00000E+00 volume 2.19770E+05 ppm1 8.730 ppm2 4.619
ASSI {708} (( resid 56 and name HN )) (( resid 52 and name HN )) 2.921 1.122 1.122 peak 10042 weight 1.00000E+00 volume 9.78936E+05 ppm1 6.352 ppm2 8.266
ASSI {709} (( resid 57 and name HN )) (( resid 52 and name HE )) 3.498 1.698 1.698 peak 10699 weight 1.00000E+00 volume 2.06840E+05 ppm1 8.446 ppm2 7.024
ASSI {710} (( resid 56 and name HN )) (( resid 53 and name HA )) 3.222 1.422 1.422 peak 5607 weight 1.00000E+00 volume 4.09413E+05 ppm1 6.352 ppm2 3.945
ASSI {711} (( resid 56 and name HN )) (( resid 53 and name HB1 )) 3.262 1.562 4.172 peak 5618 weight 1.00000E+00 volume 3.98840E+05 ppm1 6.354 ppm2 1.597 !3
ASSI {712} (( resid 55 and name HN )) (( resid 53 and name HA )) 2.961 1.161 1.161 peak 6319 weight 1.00000E+00 volume 9.15278E+05 ppm1 7.429 ppm2 3.945
ASSI {713} (( resid 53 and name HB1 )) (( resid 55 and name HN )) 3.338 1.638 2.388 peak 6330 weight 1.00000E+00 volume 2.92560E+05 ppm1 7.412 ppm2 1.605 !1
ASSI {714} (( resid 54 and name HD22)) (( resid 53 and name HA )) 3.451 1.751 2.681 peak 8600 weight 1.00000E+00 volume 2.36350E+05 ppm1 6.792 ppm2 3.946 !1
ASSI {715} (( resid 53 and name HA )) (( resid 54 and name HN )) 2.776 0.976 0.976 peak 9164 weight 1.00000E+00 volume 1.52208E+06 ppm1 9.930 ppm2 3.950
ASSI {716} (( resid 54 and name HN )) (( resid 53 and name HG1 )) 3.301 1.601 2.071 peak 9175 weight 1.00000E+00 volume 3.53281E+05 ppm1 9.946 ppm2 1.856 !1
ASSI {717} (( resid 53 and name HB2 )) (( resid 54 and name HN )) 3.108 1.308 1.308 peak 9176 weight 1.00000E+00 volume 5.59632E+05 ppm1 9.932 ppm2 2.149
ASSI {718} (( resid 53 and name HB1 )) (( resid 54 and name HN )) 3.136 1.336 1.336 peak 9179 weight 1.00000E+00 volume 5.35481E+05 ppm1 9.935 ppm2 1.608
ASSI {719} (( resid 53 and name HB1 )) (( resid 81 and name HN )) 3.23 1.53 3.65 peak 9232 weight 1.00000E+00 volume 4.21867E+05 ppm1 8.738 ppm2 1.586 !2
ASSI {720} (( resid 56 and name HN )) (( resid 54 and name HN )) 3.351 1.551 1.551 peak 5600 weight 1.00000E+00 volume 3.17438E+05 ppm1 6.360 ppm2 9.930
ASSI {721} (( resid 54 and name HD22)) (( resid 54 and name HA )) 3.268 1.568 2.118 peak 8602 weight 1.00000E+00 volume 3.64380E+05 ppm1 6.791 ppm2 3.203 !1
ASSI {722} (( resid 55 and name HN )) (( resid 54 and name HN )) 2.908 1.108 1.108 peak 9157 weight 1.00000E+00 volume 1.02269E+06 ppm1 9.935 ppm2 7.415
ASSI {723} ( resid 56 and name HB# ) (( resid 54 and name HN )) 3.828 2.028 2.028 peak 9180 weight 1.00000E+00 volume 3.17353E+05 ppm1 9.934 ppm2 1.266
ASSI {724} (( resid 56 and name HN )) (( resid 54 and name HB1 )) 3.126 1.426 3.086 peak 10050 weight 1.00000E+00 volume 5.38463E+05 ppm1 6.348 ppm2 2.677 !2
ASSI {725} (( resid 56 and name HN )) (( resid 55 and name HN )) 2.672 0.8725 0.8725 peak 5596 weight 1.00000E+00 volume 2.16825E+06 ppm1 6.353 ppm2 7.420
ASSI {726} (( resid 56 and name HA )) (( resid 55 and name HN )) 3.292 1.592 2.392 peak 6317 weight 1.00000E+00 volume 3.56152E+05 ppm1 7.425 ppm2 4.916 !1
ASSI {727} ( resid 56 and name HB# ) (( resid 55 and name HN )) 3.436 1.635 1.635 peak 6332 weight 1.00000E+00 volume 7.49236E+05 ppm1 7.425 ppm2 1.260
ASSI {728} ( resid 80 and name HD1#) (( resid 55 and name HN )) 4.016 2.316 5.566 peak 6333 weight 1.00000E+00 volume 2.14914E+05 ppm1 7.417 ppm2 0.871 !2
ASSI {729} (( resid 56 and name HN )) (( resid 57 and name HN )) 2.895 1.195 1.745 peak 5597 weight 1.00000E+00 volume 1.04344E+06 ppm1 6.354 ppm2 8.436 !1
ASSI {730} (( resid 56 and name HN )) (( resid 56 and name HA )) 2.639 0.839 0.839 peak 5602 weight 1.00000E+00 volume 2.45920E+06 ppm1 6.353 ppm2 4.908
ASSI {731} (( resid 57 and name HN )) (( resid 56 and name HA )) 2.502 0.7015 0.7015 peak 7553 weight 1.00000E+00 volume 3.99674E+06 ppm1 8.441 ppm2 4.905
ASSI {732} (( resid 57 and name HN )) ( resid 56 and name HB# ) 2.657 0.8575 0.8575 peak 7571 weight 1.00000E+00 volume 6.99926E+06 ppm1 8.440 ppm2 1.258
ASSI {733} (( resid 56 and name HN )) ( resid 56 and name HB# ) 2.57 0.77 0.77 peak 10053 weight 1.00000E+00 volume 9.56828E+06 ppm1 6.352 ppm2 1.261
ASSI {734} (( resid 57 and name HN )) (( resid 58 and name HN )) 2.999 1.299 1.759 peak 6358 weight 1.00000E+00 volume 7.29999E+05 ppm1 8.305 ppm2 8.427 !1
ASSI {735} (( resid 58 and name HN )) (( resid 57 and name HA2 )) 2.736 0.9365 0.9365 peak 6363 weight 1.00000E+00 volume 1.72008E+06 ppm1 8.307 ppm2 4.292
ASSI {736} (( resid 57 and name HN )) (( resid 57 and name HA2 )) 2.643 0.8435 0.8435 peak 7556 weight 1.00000E+00 volume 2.38776E+06 ppm1 8.438 ppm2 4.295
ASSI {737} (( resid 57 and name HN )) (( resid 57 and name HA1 )) 2.534 0.734 0.734 peak 7558 weight 1.00000E+00 volume 3.50057E+06 ppm1 8.440 ppm2 3.677
ASSI {738} (( resid 58 and name HN )) ( resid 58 and name HE# ) 3.571 1.871 2.53 peak 6362 weight 1.00000E+00 volume 3.64263E+05 ppm1 8.286 ppm2 6.850 !1
ASSI {739} (( resid 58 and name HN )) (( resid 58 and name HA )) 2.999 1.199 1.199 peak 6364 weight 1.00000E+00 volume 7.20599E+05 ppm1 8.308 ppm2 4.211
ASSI {740} (( resid 58 and name HN )) ( resid 58 and name HB# ) 2.809 1.009 1.009 peak 6366 weight 1.00000E+00 volume 1.34775E+06 ppm1 8.310 ppm2 2.923
ASSI {741} (( resid 61 and name HN )) (( resid 60 and name HA )) 2.773 0.973 0.973 peak 8580 weight 1.00000E+00 volume 1.54865E+06 ppm1 8.179 ppm2 4.653
ASSI {742} (( resid 61 and name HN )) (( resid 60 and name HB2 )) 3.179 1.38 1.38 peak 8581 weight 1.00000E+00 volume 4.51811E+05 ppm1 8.178 ppm2 3.207
ASSI {743} (( resid 61 and name HN )) (( resid 60 and name HB1 )) 3.106 1.306 1.306 peak 8583 weight 1.00000E+00 volume 5.71191E+05 ppm1 8.184 ppm2 2.344
ASSI {744} (( resid 62 and name HN )) (( resid 61 and name HA )) 2.7 0.9 0.9 peak 5854 weight 1.00000E+00 volume 1.94017E+06 ppm1 9.648 ppm2 4.978
ASSI {745} (( resid 62 and name HN )) (( resid 61 and name HB )) 3.157 1.357 1.357 peak 5861 weight 1.00000E+00 volume 4.82544E+05 ppm1 9.647 ppm2 2.054
ASSI {746} (( resid 62 and name HN )) (( resid 61 and name HG11)) 3.196 1.396 1.396 peak 5863 weight 1.00000E+00 volume 4.44364E+05 ppm1 9.645 ppm2 1.524
ASSI {747} (( resid 61 and name HG12)) (( resid 87 and name HN )) 3.501 1.801 5.321 peak 8181 weight 1.00000E+00 volume 2.33093E+05 ppm1 8.662 ppm2 1.154 !1
ASSI {748} (( resid 62 and name HN )) (( resid 61 and name HN )) 3.401 1.601 1.601 peak 8575 weight 1.00000E+00 volume 2.47617E+05 ppm1 8.167 ppm2 9.641
ASSI {749} (( resid 61 and name HA )) (( resid 61 and name HN )) 3.117 1.317 1.317 peak 8577 weight 1.00000E+00 volume 5.69434E+05 ppm1 8.177 ppm2 4.971
ASSI {750} (( resid 61 and name HN )) (( resid 61 and name HB )) 2.76 0.96 0.96 peak 8585 weight 1.00000E+00 volume 1.62946E+06 ppm1 8.176 ppm2 2.051
ASSI {751} (( resid 61 and name HG11)) (( resid 61 and name HN )) 2.985 1.185 1.185 peak 8587 weight 1.00000E+00 volume 7.67225E+05 ppm1 8.177 ppm2 1.515
ASSI {752} ( resid 62 and name HD1#) (( resid 61 and name HN )) 3.652 1.952 3.122 peak 8594 weight 1.00000E+00 volume 4.52971E+05 ppm1 8.179 ppm2 0.293 !2
ASSI {753} (( resid 62 and name HN )) (( resid 63 and name HD1 )) 3.357 1.557 1.557 peak 5858 weight 1.00000E+00 volume 2.99925E+05 ppm1 9.652 ppm2 4.151
ASSI {754} (( resid 62 and name HN )) ( resid 63 and name HG# ) 3.243 1.543 2.703 peak 5862 weight 1.00000E+00 volume 3.63930E+05 ppm1 9.640 ppm2 1.989 !1
ASSI {755} (( resid 62 and name HB2 )) (( resid 62 and name HN )) 2.94 1.14 1.14 peak 5865 weight 1.00000E+00 volume 8.85341E+05 ppm1 9.648 ppm2 1.354
ASSI {756} ( resid 62 and name HD1#) (( resid 62 and name HN )) 3.285 1.485 1.485 peak 5872 weight 1.00000E+00 volume 1.07026E+06 ppm1 9.643 ppm2 0.285
ASSI {757} (( resid 62 and name HN )) ( resid 8 and name HD1#) 3.987 2.187 2.187 peak 5873 weight 1.00000E+00 volume 2.25427E+05 ppm1 9.654 ppm2 -0.092
ASSI {758} ( resid 62 and name HD2#) (( resid 62 and name HN )) 3.78 1.98 1.98 peak 5874 weight 1.00000E+00 volume 3.42510E+05 ppm1 9.651 ppm2 -0.239
ASSI {759} (( resid 62 and name HB1 )) (( resid 65 and name HN )) 3.36 1.66 3.18 peak 7059 weight 1.00000E+00 volume 2.95918E+05 ppm1 8.666 ppm2 1.391 !1
ASSI {760} ( resid 62 and name HD1#) (( resid 65 and name HN )) 4.123 2.423 3.653 peak 7065 weight 1.00000E+00 volume 1.75760E+05 ppm1 8.666 ppm2 0.289 !2
ASSI {761} (( resid 73 and name HN )) (( resid 62 and name HG )) 3.087 1.387 3.747 peak 8313 weight 1.00000E+00 volume 5.92101E+05 ppm1 7.278 ppm2 1.115 !2
ASSI {762} ( resid 62 and name HD1#) (( resid 73 and name HN )) 3.66 1.96 2.3 peak 8316 weight 1.00000E+00 volume 4.76444E+05 ppm1 7.276 ppm2 0.276 !1
ASSI {763} ( resid 62 and name HD2#) (( resid 73 and name HN )) 3.694 1.994 2.524 peak 8317 weight 1.00000E+00 volume 4.32374E+05 ppm1 7.276 ppm2 -0.240 !1
ASSI {764} (( resid 64 and name HN )) (( resid 63 and name HB2 )) 2.504 0.704 0.704 peak 8087 weight 1.00000E+00 volume 3.90928E+06 ppm1 8.554 ppm2 2.458
ASSI {765} (( resid 64 and name HA )) (( resid 64 and name HE21)) 3.232 1.432 1.432 peak 5996 weight 1.00000E+00 volume 3.92356E+05 ppm1 7.580 ppm2 4.027
ASSI {766} (( resid 64 and name HE22)) (( resid 64 and name HA )) 3.309 1.509 1.509 peak 5997 weight 1.00000E+00 volume 3.14890E+05 ppm1 6.919 ppm2 4.021
ASSI {767} (( resid 66 and name HN )) (( resid 64 and name HE22)) 3.014 1.314 2.084 peak 6590 weight 1.00000E+00 volume 7.34170E+05 ppm1 8.328 ppm2 6.921 !1
ASSI {768} (( resid 66 and name HN )) (( resid 64 and name HA )) 2.85 1.15 3.68 peak 6598 weight 1.00000E+00 volume 1.26793E+06 ppm1 8.328 ppm2 4.005 !2
ASSI {769} (( resid 65 and name HN )) (( resid 64 and name HE21)) 3.457 1.657 1.657 peak 7043 weight 1.00000E+00 volume 2.27382E+05 ppm1 8.673 ppm2 7.555
ASSI {770} (( resid 65 and name HN )) (( resid 64 and name HA )) 2.609 0.809 0.809 peak 7051 weight 1.00000E+00 volume 2.65542E+06 ppm1 8.662 ppm2 4.010
ASSI {771} (( resid 64 and name HG2 )) (( resid 65 and name HN )) 2.932 1.132 1.132 peak 7056 weight 1.00000E+00 volume 9.54814E+05 ppm1 8.664 ppm2 2.320
ASSI {772} (( resid 65 and name HN )) (( resid 64 and name HN )) 2.854 1.154 1.874 peak 8067 weight 1.00000E+00 volume 1.22508E+06 ppm1 8.557 ppm2 8.656 !1
ASSI {773} (( resid 64 and name HN )) (( resid 64 and name HE21)) 3.328 1.628 2.028 peak 8071 weight 1.00000E+00 volume 3.41521E+05 ppm1 8.559 ppm2 7.561 !1
ASSI {774} (( resid 64 and name HA )) (( resid 64 and name HN )) 2.76 0.9595 0.9595 peak 8081 weight 1.00000E+00 volume 1.61615E+06 ppm1 8.556 ppm2 4.013
ASSI {775} (( resid 64 and name HN )) (( resid 65 and name HA2 )) 3.154 1.454 3.054 peak 8084 weight 1.00000E+00 volume 4.77334E+05 ppm1 8.564 ppm2 3.893 !2
ASSI {776} (( resid 64 and name HG2 )) (( resid 64 and name HN )) 2.732 1.032 1.692 peak 8088 weight 1.00000E+00 volume 1.80347E+06 ppm1 8.557 ppm2 2.322 !1
ASSI {777} (( resid 66 and name HN )) (( resid 65 and name HN )) 2.924 1.224 1.664 peak 6586 weight 1.00000E+00 volume 1.01288E+06 ppm1 8.328 ppm2 8.662 !1
ASSI {778} (( resid 66 and name HN )) (( resid 65 and name HA2 )) 2.332 0.5315 0.5315 peak 6599 weight 1.00000E+00 volume 7.96411E+06 ppm1 8.328 ppm2 3.886
ASSI {779} (( resid 65 and name HN )) ( resid 67 and name HE# ) 3.41 1.61 1.61 peak 7045 weight 1.00000E+00 volume 5.36890E+05 ppm1 8.663 ppm2 6.830
ASSI {780} (( resid 65 and name HN )) (( resid 65 and name HA2 )) 2.688 0.8875 0.8875 peak 7053 weight 1.00000E+00 volume 1.75694E+06 ppm1 8.659 ppm2 3.890
ASSI {781} (( resid 66 and name HN )) (( resid 67 and name HN )) 2.811 1.111 1.891 peak 6587 weight 1.00000E+00 volume 1.40710E+06 ppm1 8.326 ppm2 9.253 !1
ASSI {782} (( resid 66 and name HN )) ( resid 67 and name HE# ) 3.261 1.461 1.461 peak 6591 weight 1.00000E+00 volume 7.43890E+05 ppm1 8.329 ppm2 6.859
ASSI {783} (( resid 66 and name HN )) (( resid 66 and name HA )) 2.745 0.9455 0.9455 peak 6594 weight 1.00000E+00 volume 1.75614E+06 ppm1 8.325 ppm2 4.830
ASSI {784} (( resid 66 and name HN )) (( resid 66 and name HG1 )) 2.55 0.7495 0.7495 peak 6604 weight 1.00000E+00 volume 3.49122E+06 ppm1 8.328 ppm2 2.279
ASSI {785} (( resid 67 and name HN )) (( resid 66 and name HA )) 2.721 0.921 0.921 peak 6975 weight 1.00000E+00 volume 1.82490E+06 ppm1 9.253 ppm2 4.824
ASSI {786} (( resid 66 and name HG1 )) (( resid 67 and name HN )) 3.341 1.542 1.542 peak 6983 weight 1.00000E+00 volume 3.18281E+05 ppm1 9.261 ppm2 2.286
ASSI {787} (( resid 66 and name HN )) ( resid 67 and name HD# ) 3.607 1.807 1.807 peak 10358 weight 1.00000E+00 volume 3.51212E+05 ppm1 8.334 ppm2 7.061
ASSI {788} (( resid 67 and name HA )) (( resid 67 and name HN )) 3.085 1.284 1.284 peak 6974 weight 1.00000E+00 volume 5.95460E+05 ppm1 9.259 ppm2 5.156
ASSI {789} (( resid 68 and name HD1 )) (( resid 67 and name HN )) 3.271 1.47 1.47 peak 6978 weight 1.00000E+00 volume 3.44851E+05 ppm1 9.253 ppm2 3.914
ASSI {790} (( resid 72 and name HB2 )) (( resid 67 and name HN )) 3.264 1.564 3.165 peak 6982 weight 1.00000E+00 volume 3.71402E+05 ppm1 9.260 ppm2 2.432 !2
ASSI {791} (( resid 67 and name HN )) (( resid 68 and name HB1 )) 3.248 1.548 2.849 peak 6984 weight 1.00000E+00 volume 3.70351E+05 ppm1 9.250 ppm2 2.119 !2
ASSI {792} (( resid 69 and name HN )) (( resid 67 and name HA )) 2.853 1.053 1.053 peak 7375 weight 1.00000E+00 volume 1.20819E+06 ppm1 6.913 ppm2 5.143
ASSI {793} (( resid 72 and name HN )) ( resid 67 and name HD# ) 3.512 1.712 1.712 peak 8922 weight 1.00000E+00 volume 4.15096E+05 ppm1 8.020 ppm2 7.041
ASSI {794} (( resid 72 and name HN )) (( resid 67 and name HA )) 3.454 1.754 2.434 peak 8927 weight 1.00000E+00 volume 2.22734E+05 ppm1 8.030 ppm2 5.152 !1
ASSI {795} (( resid 71 and name HN )) (( resid 67 and name HB1 )) 3.548 1.848 3.048 peak 9256 weight 1.00000E+00 volume 1.86880E+05 ppm1 8.516 ppm2 3.214 !2
ASSI {796} (( resid 73 and name HN )) ( resid 67 and name HD# ) 3.444 1.643 1.643 peak 10968 weight 1.00000E+00 volume 4.76224E+05 ppm1 7.281 ppm2 7.040
ASSI {797} (( resid 69 and name HN )) (( resid 68 and name HD1 )) 2.769 1.069 2.17 peak 7381 weight 1.00000E+00 volume 1.54222E+06 ppm1 6.914 ppm2 3.914 !2
ASSI {798} (( resid 68 and name HA )) (( resid 69 and name HN )) 2.871 1.071 1.071 peak 7384 weight 1.00000E+00 volume 1.15641E+06 ppm1 6.914 ppm2 3.688
ASSI {799} (( resid 72 and name HN )) (( resid 68 and name HD1 )) 3.185 1.485 4.715 peak 8930 weight 1.00000E+00 volume 4.53323E+05 ppm1 8.022 ppm2 3.936 !4
ASSI {800} (( resid 70 and name HN )) (( resid 69 and name HN )) 3.149 1.349 1.349 peak 6410 weight 1.00000E+00 volume 4.96029E+05 ppm1 8.418 ppm2 6.913
ASSI {801} (( resid 69 and name HN )) (( resid 72 and name HN )) 2.846 1.146 1.576 peak 7364 weight 1.00000E+00 volume 1.24643E+06 ppm1 6.914 ppm2 8.029 !1
ASSI {802} (( resid 69 and name HN )) (( resid 71 and name HN )) 3.024 1.324 2.624 peak 7365 weight 1.00000E+00 volume 7.32987E+05 ppm1 6.914 ppm2 8.522 !2
ASSI {803} (( resid 69 and name HN )) (( resid 72 and name HA )) 2.979 1.279 2.819 peak 7379 weight 1.00000E+00 volume 8.13691E+05 ppm1 6.914 ppm2 4.377 !2
ASSI {804} (( resid 70 and name HB1 )) (( resid 69 and name HN )) 2.824 1.124 3.683 peak 7395 weight 1.00000E+00 volume 1.25373E+06 ppm1 6.915 ppm2 2.314 !2
ASSI {805} (( resid 69 and name HN )) (( resid 73 and name HN )) 3.147 1.447 3.468 peak 8285 weight 1.00000E+00 volume 4.96401E+05 ppm1 7.281 ppm2 6.923 !3
ASSI {806} (( resid 73 and name HN )) (( resid 69 and name HG1 )) 2.865 1.165 5.665 peak 8307 weight 1.00000E+00 volume 1.15076E+06 ppm1 7.276 ppm2 1.953 !4
ASSI {807} (( resid 71 and name HN )) (( resid 69 and name HA )) 3.108 1.408 1.808 peak 9250 weight 1.00000E+00 volume 5.58503E+05 ppm1 8.521 ppm2 5.363 !1
ASSI {808} (( resid 75 and name HN )) ( resid 70 and name HD# ) 3.706 1.906 1.906 peak 5063 weight 1.00000E+00 volume 2.75336E+05 ppm1 7.561 ppm2 6.591
ASSI {809} (( resid 78 and name HN )) ( resid 70 and name HE# ) 3.477 1.777 3.227 peak 5353 weight 1.00000E+00 volume 4.54743E+05 ppm1 7.715 ppm2 6.540 !3
ASSI {810} (( resid 70 and name HN )) (( resid 73 and name HZ3 )) 3.254 1.554 4.994 peak 6411 weight 1.00000E+00 volume 3.77845E+05 ppm1 8.409 ppm2 6.685 !2
ASSI {811} (( resid 70 and name HN )) (( resid 70 and name HB1 )) 2.833 1.033 1.033 peak 6416 weight 1.00000E+00 volume 1.21525E+06 ppm1 8.408 ppm2 2.308
ASSI {812} (( resid 77 and name HN )) ( resid 70 and name HD# ) 3.46 1.66 1.66 peak 7228 weight 1.00000E+00 volume 4.51033E+05 ppm1 7.304 ppm2 6.591
ASSI {813} (( resid 70 and name HB2 )) (( resid 77 and name HN )) 3.476 1.676 1.676 peak 7240 weight 1.00000E+00 volume 2.21130E+05 ppm1 7.292 ppm2 2.179
ASSI {814} (( resid 70 and name HB1 )) (( resid 77 and name HN )) 3.61 1.91 3.12 peak 7241 weight 1.00000E+00 volume 1.61832E+05 ppm1 7.309 ppm2 2.294 !2
ASSI {815} (( resid 70 and name HB1 )) (( resid 72 and name HN )) 3.236 1.536 2.306 peak 8937 weight 1.00000E+00 volume 4.08084E+05 ppm1 8.016 ppm2 2.311 !1
ASSI {816} (( resid 70 and name HN )) (( resid 71 and name HN )) 2.811 1.01 1.01 peak 9237 weight 1.00000E+00 volume 1.33528E+06 ppm1 8.519 ppm2 8.410
ASSI {817} (( resid 70 and name HB1 )) (( resid 71 and name HN )) 3.117 1.317 1.317 peak 9258 weight 1.00000E+00 volume 5.60601E+05 ppm1 8.521 ppm2 2.311
ASSI {818} (( resid 75 and name HN )) (( resid 71 and name HG2 )) 3.783 1.983 1.983 peak 5073 weight 1.00000E+00 volume 1.14144E+05 ppm1 7.557 ppm2 2.097
ASSI {819} (( resid 71 and name HE22)) (( resid 71 and name HA )) 3.41 1.71 3.09 peak 6038 weight 1.00000E+00 volume 2.74360E+05 ppm1 6.216 ppm2 3.820 !2
ASSI {820} (( resid 73 and name HN )) (( resid 71 and name HN )) 3.07 1.27 1.27 peak 8280 weight 1.00000E+00 volume 6.42016E+05 ppm1 7.276 ppm2 8.509
ASSI {821} (( resid 73 and name HN )) (( resid 71 and name HB1 )) 2.98 1.28 2.22 peak 8309 weight 1.00000E+00 volume 7.78260E+05 ppm1 7.276 ppm2 1.839 !1
ASSI {822} (( resid 73 and name HN )) (( resid 71 and name HB2 )) 3.123 1.423 2.734 peak 8310 weight 1.00000E+00 volume 5.49578E+05 ppm1 7.277 ppm2 1.748 !2
ASSI {823} (( resid 71 and name HB1 )) (( resid 74 and name HN )) 3.351 1.651 2.77 peak 9050 weight 1.00000E+00 volume 2.97802E+05 ppm1 7.637 ppm2 1.822 !2
ASSI {824} (( resid 71 and name HB2 )) (( resid 74 and name HN )) 3.387 1.687 3.127 peak 9051 weight 1.00000E+00 volume 2.73317E+05 ppm1 7.649 ppm2 1.744 !2
ASSI {825} (( resid 71 and name HN )) (( resid 72 and name HN )) 2.84 1.04 1.04 peak 9238 weight 1.00000E+00 volume 1.22866E+06 ppm1 8.518 ppm2 8.026
ASSI {826} (( resid 75 and name HN )) (( resid 71 and name HN )) 3.184 1.484 1.934 peak 9242 weight 1.00000E+00 volume 4.63332E+05 ppm1 8.522 ppm2 7.552 !1
ASSI {827} (( resid 71 and name HN )) (( resid 71 and name HE21)) 3.321 1.521 1.521 peak 9244 weight 1.00000E+00 volume 3.03945E+05 ppm1 8.522 ppm2 7.163
ASSI {828} (( resid 71 and name HN )) (( resid 73 and name HZ3 )) 3.241 1.541 6.261 peak 9246 weight 1.00000E+00 volume 3.84460E+05 ppm1 8.514 ppm2 6.689 !3
ASSI {829} (( resid 71 and name HE22)) (( resid 71 and name HN )) 3.423 1.723 2.673 peak 9249 weight 1.00000E+00 volume 2.47618E+05 ppm1 8.522 ppm2 6.210 !2
ASSI {830} (( resid 71 and name HN )) (( resid 72 and name HA )) 3.357 1.657 2.867 peak 9251 weight 1.00000E+00 volume 2.97046E+05 ppm1 8.510 ppm2 4.385 !2
ASSI {831} (( resid 71 and name HN )) (( resid 75 and name HA2 )) 3.459 1.659 1.659 peak 9254 weight 1.00000E+00 volume 2.29084E+05 ppm1 8.526 ppm2 3.679
ASSI {832} (( resid 71 and name HN )) ( resid 72 and name HD# ) 3.446 1.746 2.446 peak 9255 weight 1.00000E+00 volume 2.20300E+05 ppm1 8.522 ppm2 3.438 !1
ASSI {833} (( resid 73 and name HN )) (( resid 72 and name HE )) 2.734 1.034 4.974 peak 8275 weight 1.00000E+00 volume 1.73751E+06 ppm1 7.282 ppm2 7.730 !4
ASSI {834} (( resid 73 and name HN )) (( resid 72 and name HN )) 2.606 0.806 0.806 peak 8278 weight 1.00000E+00 volume 2.75981E+06 ppm1 7.278 ppm2 8.030
ASSI {835} (( resid 73 and name HN )) (( resid 72 and name HA )) 2.882 1.082 1.082 peak 8292 weight 1.00000E+00 volume 1.12559E+06 ppm1 7.279 ppm2 4.368
ASSI {836} (( resid 73 and name HN )) ( resid 72 and name HD# ) 2.827 1.127 2.316 peak 8297 weight 1.00000E+00 volume 1.31075E+06 ppm1 7.277 ppm2 3.438 !1
ASSI {837} (( resid 73 and name HN )) ( resid 72 and name HG# ) 2.865 1.165 2.125 peak 8308 weight 1.00000E+00 volume 1.15076E+06 ppm1 7.275 ppm2 1.878 !2
ASSI {838} (( resid 72 and name HA )) (( resid 72 and name HN )) 2.769 0.969 0.969 peak 8928 weight 1.00000E+00 volume 1.50876E+06 ppm1 8.030 ppm2 4.375
ASSI {839} (( resid 72 and name HN )) ( resid 72 and name HD# ) 2.829 1.029 1.029 peak 8932 weight 1.00000E+00 volume 1.26374E+06 ppm1 8.030 ppm2 3.416
ASSI {840} (( resid 72 and name HN )) (( resid 74 and name HN )) 3.25 1.45 1.45 peak 9035 weight 1.00000E+00 volume 4.07173E+05 ppm1 7.648 ppm2 8.025
ASSI {841} (( resid 74 and name HN )) ( resid 72 and name HG# ) 3.472 1.772 2.202 peak 9049 weight 1.00000E+00 volume 2.23534E+05 ppm1 7.650 ppm2 1.907 !1
ASSI {842} (( resid 75 and name HN )) (( resid 73 and name HD1 )) 3.48 1.68 1.68 peak 5065 weight 1.00000E+00 volume 2.42029E+05 ppm1 7.554 ppm2 6.067
ASSI {843} (( resid 75 and name HN )) (( resid 73 and name HE1 )) 3.264 1.464 1.464 peak 5076 weight 1.00000E+00 volume 3.86265E+05 ppm1 7.562 ppm2 9.983
ASSI {844} (( resid 73 and name HN )) (( resid 74 and name HN )) 2.571 0.7705 0.7705 peak 8276 weight 1.00000E+00 volume 3.13764E+06 ppm1 7.277 ppm2 7.648
ASSI {845} (( resid 73 and name HN )) (( resid 74 and name HA )) 2.739 1.039 1.849 peak 8294 weight 1.00000E+00 volume 1.73623E+06 ppm1 7.278 ppm2 4.021 !1
ASSI {846} (( resid 73 and name HN )) (( resid 75 and name HA2 )) 3.263 1.463 1.463 peak 8296 weight 1.00000E+00 volume 3.84626E+05 ppm1 7.276 ppm2 3.670
ASSI {847} (( resid 73 and name HB2 )) (( resid 74 and name HN )) 3.265 1.465 1.465 peak 9040 weight 1.00000E+00 volume 3.49413E+05 ppm1 7.655 ppm2 3.462
ASSI {848} (( resid 73 and name HH2 )) (( resid 78 and name HN )) 3.687 1.987 2.427 peak 9924 weight 1.00000E+00 volume 1.44818E+05 ppm1 7.719 ppm2 6.651 !1
ASSI {849} (( resid 73 and name HN )) (( resid 73 and name HE3 )) 3.495 1.795 2.225 peak 10976 weight 1.00000E+00 volume 2.18915E+05 ppm1 7.283 ppm2 6.395 !1
ASSI {850} (( resid 73 and name HN )) (( resid 73 and name HD1 )) 3.409 1.609 1.609 peak 10977 weight 1.00000E+00 volume 2.62081E+05 ppm1 7.283 ppm2 6.054
ASSI {851} (( resid 74 and name HB1 )) (( resid 73 and name HN )) 3.153 1.453 3.243 peak 10984 weight 1.00000E+00 volume 4.80401E+05 ppm1 7.279 ppm2 2.809 !2
ASSI {852} (( resid 75 and name HN )) (( resid 74 and name HN )) 2.772 0.972 0.972 peak 5060 weight 1.00000E+00 volume 1.70932E+06 ppm1 7.557 ppm2 7.646
ASSI {853} (( resid 75 and name HN )) (( resid 74 and name HA )) 2.942 1.143 1.143 peak 5066 weight 1.00000E+00 volume 9.45804E+05 ppm1 7.554 ppm2 4.020
ASSI {854} (( resid 75 and name HN )) (( resid 74 and name HB1 )) 2.928 1.228 1.757 peak 5070 weight 1.00000E+00 volume 9.45089E+05 ppm1 7.560 ppm2 2.810 !1
ASSI {855} (( resid 74 and name HN )) (( resid 74 and name HA )) 2.592 0.792 0.792 peak 9038 weight 1.00000E+00 volume 2.83736E+06 ppm1 7.651 ppm2 4.013
ASSI {856} (( resid 75 and name HA2 )) (( resid 74 and name HN )) 3.295 1.494 1.494 peak 9041 weight 1.00000E+00 volume 3.25539E+05 ppm1 7.662 ppm2 3.667
ASSI {857} (( resid 74 and name HN )) (( resid 74 and name HG2 )) 2.808 1.008 1.008 peak 9042 weight 1.00000E+00 volume 1.35942E+06 ppm1 7.654 ppm2 2.605
ASSI {858} (( resid 74 and name HB1 )) (( resid 74 and name HN )) 2.852 1.152 2.112 peak 9044 weight 1.00000E+00 volume 1.17910E+06 ppm1 7.654 ppm2 2.815 !2
ASSI {859} (( resid 74 and name HB2 )) (( resid 74 and name HN )) 2.858 1.058 1.058 peak 9046 weight 1.00000E+00 volume 1.18518E+06 ppm1 7.652 ppm2 2.367
ASSI {860} (( resid 75 and name HN )) (( resid 76 and name HN )) 2.478 0.778 1.328 peak 5061 weight 1.00000E+00 volume 4.60279E+06 ppm1 7.558 ppm2 7.559 !1
ASSI {861} (( resid 75 and name HN )) (( resid 75 and name HA2 )) 2.972 1.172 1.172 peak 5068 weight 1.00000E+00 volume 8.36852E+05 ppm1 7.560 ppm2 3.669
ASSI {862} (( resid 75 and name HA2 )) (( resid 77 and name HN )) 2.937 1.237 1.597 peak 7234 weight 1.00000E+00 volume 9.00396E+05 ppm1 7.306 ppm2 3.682 !1
ASSI {863} (( resid 78 and name HN )) (( resid 76 and name HN )) 2.976 1.276 3.896 peak 6721 weight 1.00000E+00 volume 9.26834E+05 ppm1 7.708 ppm2 7.575 !4
ASSI {864} (( resid 78 and name HN )) (( resid 76 and name HB2 )) 3.345 1.645 3.324 peak 6729 weight 1.00000E+00 volume 3.04487E+05 ppm1 7.714 ppm2 1.286 !1
ASSI {865} (( resid 77 and name HN )) (( resid 76 and name HA )) 2.763 0.963 0.963 peak 7232 weight 1.00000E+00 volume 1.61198E+06 ppm1 7.306 ppm2 4.313
ASSI {866} (( resid 76 and name HB2 )) (( resid 77 and name HN )) 2.815 1.015 1.015 peak 7246 weight 1.00000E+00 volume 1.33055E+06 ppm1 7.310 ppm2 1.303
ASSI {867} (( resid 77 and name HN )) ( resid 76 and name HD2#) 3.485 1.685 1.685 peak 7247 weight 1.00000E+00 volume 6.44547E+05 ppm1 7.306 ppm2 0.740
ASSI {868} (( resid 77 and name HN )) ( resid 76 and name HD1#) 3.506 1.707 1.707 peak 7248 weight 1.00000E+00 volume 6.28826E+05 ppm1 7.303 ppm2 0.598
ASSI {869} (( resid 76 and name HB1 )) (( resid 77 and name HN )) 2.834 1.134 1.674 peak 10600 weight 1.00000E+00 volume 1.27754E+06 ppm1 7.310 ppm2 1.453 !1
ASSI {870} (( resid 77 and name HD21)) (( resid 78 and name HN )) 3.316 1.516 1.516 peak 5164 weight 1.00000E+00 volume 2.99919E+05 ppm1 7.862 ppm2 7.727
ASSI {871} (( resid 79 and name HN )) (( resid 77 and name HD21)) 2.485 0.785 3.045 peak 5166 weight 1.00000E+00 volume 4.11920E+06 ppm1 7.862 ppm2 7.857 !2
ASSI {872} (( resid 77 and name HD21)) (( resid 77 and name HA )) 3.49 1.69 1.69 peak 5172 weight 1.00000E+00 volume 2.19898E+05 ppm1 7.857 ppm2 3.596
ASSI {873} (( resid 77 and name HD22)) (( resid 77 and name HA )) 3.464 1.664 1.664 peak 5173 weight 1.00000E+00 volume 2.19273E+05 ppm1 7.216 ppm2 3.599
ASSI {874} (( resid 77 and name HB2 )) (( resid 78 and name HN )) 2.511 0.811 2.091 peak 5363 weight 1.00000E+00 volume 3.87423E+06 ppm1 7.716 ppm2 3.264 !1
ASSI {875} (( resid 77 and name HD22)) (( resid 78 and name HN )) 2.813 1.113 3.213 peak 6723 weight 1.00000E+00 volume 1.40523E+06 ppm1 7.715 ppm2 7.229 !2
ASSI {876} (( resid 78 and name HN )) (( resid 77 and name HN )) 2.991 1.191 1.191 peak 7223 weight 1.00000E+00 volume 7.38623E+05 ppm1 7.306 ppm2 7.708
ASSI {877} (( resid 77 and name HN )) (( resid 77 and name HA )) 2.716 0.9155 0.9155 peak 7233 weight 1.00000E+00 volume 1.83276E+06 ppm1 7.302 ppm2 3.596
ASSI {878} (( resid 77 and name HB2 )) (( resid 77 and name HN )) 3.02 1.22 1.22 peak 7236 weight 1.00000E+00 volume 7.18140E+05 ppm1 7.304 ppm2 3.266
ASSI {879} (( resid 78 and name HB1 )) (( resid 77 and name HN )) 3.409 1.709 2.669 peak 7239 weight 1.00000E+00 volume 2.52014E+05 ppm1 7.301 ppm2 2.585 !2
ASSI {880} (( resid 79 and name HN )) (( resid 77 and name HA )) 3.138 1.438 3.317 peak 7905 weight 1.00000E+00 volume 5.21866E+05 ppm1 7.869 ppm2 3.597 !3
ASSI {881} (( resid 79 and name HN )) (( resid 77 and name HB2 )) 2.908 1.208 4.718 peak 7907 weight 1.00000E+00 volume 9.93756E+05 ppm1 7.873 ppm2 3.274 !4
ASSI {882} (( resid 78 and name HA )) (( resid 77 and name HN )) 3.474 1.674 1.674 peak 10597 weight 1.00000E+00 volume 2.23155E+05 ppm1 7.297 ppm2 4.643
ASSI {883} (( resid 78 and name HN )) (( resid 78 and name HA )) 2.894 1.094 1.094 peak 5361 weight 1.00000E+00 volume 1.06119E+06 ppm1 7.715 ppm2 4.621
ASSI {884} (( resid 78 and name HB1 )) (( resid 78 and name HN )) 2.813 1.013 1.013 peak 5369 weight 1.00000E+00 volume 1.33755E+06 ppm1 7.714 ppm2 2.578
ASSI {885} (( resid 79 and name HN )) (( resid 78 and name HN )) 2.655 0.955 2.605 peak 7889 weight 1.00000E+00 volume 2.26387E+06 ppm1 7.872 ppm2 7.712 !3
ASSI {886} (( resid 79 and name HN )) (( resid 78 and name HA )) 2.781 0.9815 0.9815 peak 7900 weight 1.00000E+00 volume 1.45790E+06 ppm1 7.869 ppm2 4.619
ASSI {887} (( resid 80 and name HN )) (( resid 79 and name HA )) 2.489 0.689 0.689 peak 7782 weight 1.00000E+00 volume 4.07363E+06 ppm1 7.147 ppm2 4.701
ASSI {888} (( resid 80 and name HN )) (( resid 79 and name HB2 )) 2.907 1.207 2.547 peak 7791 weight 1.00000E+00 volume 1.01489E+06 ppm1 7.144 ppm2 1.905 !2
ASSI {889} (( resid 80 and name HN )) (( resid 79 and name HN )) 2.862 1.162 1.752 peak 7894 weight 1.00000E+00 volume 1.14493E+06 ppm1 7.872 ppm2 7.155 !1
ASSI {890} (( resid 79 and name HB2 )) (( resid 79 and name HN )) 2.54 0.84 1.29 peak 7915 weight 1.00000E+00 volume 3.41965E+06 ppm1 7.871 ppm2 1.901 !1
ASSI {891} (( resid 79 and name HN )) ( resid 79 and name HG# ) 2.469 0.769 1.679 peak 7917 weight 1.00000E+00 volume 4.52388E+06 ppm1 7.872 ppm2 1.617 !1
ASSI {892} ( resid 80 and name HD2#) (( resid 79 and name HN )) 3.694 1.893 1.893 peak 7918 weight 1.00000E+00 volume 4.08019E+05 ppm1 7.870 ppm2 1.185
ASSI {893} (( resid 80 and name HN )) (( resid 80 and name HA )) 3.022 1.222 1.222 peak 7781 weight 1.00000E+00 volume 7.22407E+05 ppm1 7.151 ppm2 4.985
ASSI {894} (( resid 80 and name HB2 )) (( resid 80 and name HN )) 3.038 1.238 1.238 peak 7796 weight 1.00000E+00 volume 6.93938E+05 ppm1 7.149 ppm2 1.329
ASSI {895} (( resid 80 and name HN )) ( resid 80 and name HD2#) 3.376 1.576 1.576 peak 7798 weight 1.00000E+00 volume 8.96506E+05 ppm1 7.152 ppm2 1.176
ASSI {896} (( resid 80 and name HN )) (( resid 81 and name HN )) 3.241 1.441 1.441 peak 9217 weight 1.00000E+00 volume 4.09554E+05 ppm1 8.728 ppm2 7.132
ASSI {897} (( resid 81 and name HN )) (( resid 80 and name HA )) 2.833 1.033 1.033 peak 9221 weight 1.00000E+00 volume 1.30291E+06 ppm1 8.730 ppm2 4.989
ASSI {898} (( resid 80 and name HB2 )) (( resid 81 and name HN )) 3.194 1.394 1.394 peak 9233 weight 1.00000E+00 volume 4.69997E+05 ppm1 8.732 ppm2 1.320
ASSI {899} ( resid 80 and name HD2#) (( resid 81 and name HN )) 3.292 1.492 1.492 peak 9234 weight 1.00000E+00 volume 1.10748E+06 ppm1 8.735 ppm2 1.186
ASSI {900} (( resid 81 and name HN )) (( resid 82 and name HN )) 2.642 0.942 1.772 peak 9215 weight 1.00000E+00 volume 2.43810E+06 ppm1 8.731 ppm2 7.655 !1
ASSI {901} (( resid 84 and name HN )) (( resid 83 and name HA )) 2.816 1.016 1.016 peak 7871 weight 1.00000E+00 volume 1.35201E+06 ppm1 10.102 ppm2 6.441
ASSI {902} (( resid 84 and name HN )) (( resid 83 and name HB2 )) 3.037 1.236 1.236 peak 7879 weight 1.00000E+00 volume 6.97405E+05 ppm1 10.101 ppm2 3.602
ASSI {903} (( resid 84 and name HN )) (( resid 83 and name HB1 )) 3.075 1.275 1.275 peak 7881 weight 1.00000E+00 volume 6.21219E+05 ppm1 10.099 ppm2 3.714
ASSI {904} (( resid 85 and name HN )) ( resid 84 and name HB# ) 3.037 1.236 1.236 peak 5784 weight 1.00000E+00 volume 6.90928E+05 ppm1 8.234 ppm2 1.691
ASSI {905} (( resid 84 and name HN )) (( resid 84 and name HA )) 3.136 1.336 1.336 peak 7878 weight 1.00000E+00 volume 5.67762E+05 ppm1 10.095 ppm2 4.952
ASSI {906} (( resid 84 and name HN )) ( resid 84 and name HB# ) 3.24 1.441 1.441 peak 7884 weight 1.00000E+00 volume 4.64224E+05 ppm1 10.098 ppm2 1.695
ASSI {907} (( resid 85 and name HN )) (( resid 86 and name HN )) 3.306 1.506 1.506 peak 5187 weight 1.00000E+00 volume 3.78257E+05 ppm1 8.072 ppm2 8.227
ASSI {908} (( resid 86 and name HN )) (( resid 85 and name HA )) 2.683 0.8825 0.8825 peak 5197 weight 1.00000E+00 volume 2.05882E+06 ppm1 8.074 ppm2 3.199
ASSI {909} ( resid 85 and name HB# ) (( resid 86 and name HN )) 3.122 1.322 1.322 peak 5203 weight 1.00000E+00 volume 1.67025E+06 ppm1 8.075 ppm2 0.137
ASSI {910} (( resid 85 and name HN )) (( resid 85 and name HA )) 3.117 1.317 1.317 peak 5781 weight 1.00000E+00 volume 5.46706E+05 ppm1 8.234 ppm2 3.200
ASSI {911} (( resid 85 and name HN )) ( resid 85 and name HB# ) 2.926 1.126 1.126 peak 5791 weight 1.00000E+00 volume 2.86697E+06 ppm1 8.238 ppm2 0.139
ASSI {912} ( resid 85 and name HB# ) (( resid 88 and name HN )) 4.102 2.402 3.762 peak 7189 weight 1.00000E+00 volume 1.84892E+05 ppm1 8.687 ppm2 0.139 !2
ASSI {913} ( resid 85 and name HB# ) (( resid 87 and name HN )) 3.929 2.129 2.129 peak 8183 weight 1.00000E+00 volume 2.50250E+05 ppm1 8.671 ppm2 0.130
ASSI {914} (( resid 86 and name HN )) (( resid 87 and name HN )) 3.235 1.435 1.435 peak 5190 weight 1.00000E+00 volume 4.03261E+05 ppm1 8.072 ppm2 8.666
ASSI {915} (( resid 86 and name HN )) (( resid 86 and name HB )) 2.787 0.987 0.987 peak 5198 weight 1.00000E+00 volume 1.46144E+06 ppm1 8.074 ppm2 1.552
ASSI {916} (( resid 86 and name HN )) ( resid 87 and name HB# ) 3.255 1.555 2.915 peak 5474 weight 1.00000E+00 volume 3.82186E+05 ppm1 8.077 ppm2 3.051 !1
ASSI {917} (( resid 87 and name HN )) (( resid 86 and name HB )) 2.891 1.191 1.741 peak 8176 weight 1.00000E+00 volume 1.04295E+06 ppm1 8.667 ppm2 1.561 !1
ASSI {918} (( resid 88 and name HN )) (( resid 87 and name HA )) 2.353 0.5525 0.5525 peak 7169 weight 1.00000E+00 volume 7.22035E+06 ppm1 8.693 ppm2 4.660
ASSI {919} (( resid 88 and name HN )) ( resid 87 and name HB# ) 2.614 0.814 0.814 peak 7176 weight 1.00000E+00 volume 2.68332E+06 ppm1 8.694 ppm2 3.050
ASSI {920} (( resid 87 and name HN )) (( resid 87 and name HA )) 2.751 0.951 0.951 peak 8170 weight 1.00000E+00 volume 1.56989E+06 ppm1 8.669 ppm2 4.662
ASSI {921} (( resid 87 and name HN )) ( resid 87 and name HB# ) 2.409 0.6085 0.6085 peak 8173 weight 1.00000E+00 volume 5.68091E+06 ppm1 8.669 ppm2 3.052
ASSI {922} (( resid 88 and name HN )) (( resid 89 and name HD2 )) 2.922 1.222 1.922 peak 7173 weight 1.00000E+00 volume 9.70353E+05 ppm1 8.692 ppm2 3.611 !1
ASSI {923} (( resid 88 and name HN )) (( resid 89 and name HB1 )) 3.392 1.692 3.852 peak 7177 weight 1.00000E+00 volume 2.71470E+05 ppm1 8.686 ppm2 2.021 !2
ASSI {924} (( resid 88 and name HN )) (( resid 88 and name HG )) 2.385 0.685 1.155 peak 7179 weight 1.00000E+00 volume 6.29045E+06 ppm1 8.693 ppm2 1.593 !1
OR {924} (( resid 88 and name HN )) (( resid 88 and name HB1 ))
ASSI {925} (( resid 88 and name HN )) (( resid 88 and name HB2 )) 2.582 0.782 0.782 peak 7181 weight 1.00000E+00 volume 3.01185E+06 ppm1 8.693 ppm2 1.472
ASSI {926} ( resid 88 and name HD2#) (( resid 88 and name HN )) 3.003 1.204 1.204 peak 7187 weight 1.00000E+00 volume 2.24876E+06 ppm1 8.693 ppm2 0.790
ASSI {927} (( resid 91 and name HN )) (( resid 89 and name HB2 )) 3.077 1.377 3.117 peak 6027 weight 1.00000E+00 volume 6.29360E+05 ppm1 8.635 ppm2 2.264 !2
ASSI {928} (( resid 91 and name HN )) (( resid 89 and name HG1 )) 3.429 1.729 5.479 peak 6028 weight 1.00000E+00 volume 2.50986E+05 ppm1 8.636 ppm2 1.897 !3
ASSI {929} (( resid 91 and name HN )) (( resid 89 and name HB1 )) 3.062 1.362 4.452 peak 6030 weight 1.00000E+00 volume 6.20475E+05 ppm1 8.633 ppm2 2.005 !2
ASSI {930} (( resid 92 and name HN )) (( resid 89 and name HB1 )) 3.243 1.543 3.233 peak 6244 weight 1.00000E+00 volume 3.90464E+05 ppm1 8.054 ppm2 2.002 !1
ASSI {931} (( resid 89 and name HB2 )) (( resid 90 and name HN )) 2.825 1.025 1.025 peak 6660 weight 1.00000E+00 volume 1.25248E+06 ppm1 8.700 ppm2 2.262
ASSI {932} (( resid 89 and name HB1 )) (( resid 90 and name HN )) 2.833 1.033 1.033 peak 6661 weight 1.00000E+00 volume 1.22282E+06 ppm1 8.700 ppm2 2.012
ASSI {933} (( resid 91 and name HN )) (( resid 90 and name HN )) 2.085 0.385 2.255 peak 6017 weight 1.00000E+00 volume 2.48248E+07 ppm1 8.633 ppm2 8.695 !3
ASSI {934} (( resid 91 and name HN )) (( resid 90 and name HA )) 2.292 0.592 1.262 peak 6021 weight 1.00000E+00 volume 9.34232E+06 ppm1 8.635 ppm2 4.373 !1
ASSI {935} (( resid 93 and name HN )) (( resid 90 and name HA )) 3.331 1.531 1.531 peak 6468 weight 1.00000E+00 volume 3.35170E+05 ppm1 7.821 ppm2 4.367
ASSI {936} (( resid 90 and name HA )) (( resid 94 and name HN )) 3.231 1.531 5.051 peak 8105 weight 1.00000E+00 volume 4.24782E+05 ppm1 8.352 ppm2 4.360 !3
ASSI {937} (( resid 92 and name HN )) (( resid 91 and name HN )) 2.631 0.931 1.361 peak 6018 weight 1.00000E+00 volume 2.53982E+06 ppm1 8.636 ppm2 8.058 !1
ASSI {938} (( resid 93 and name HN )) (( resid 91 and name HN )) 3.218 1.518 1.968 peak 6019 weight 1.00000E+00 volume 4.42581E+05 ppm1 8.635 ppm2 7.804 !1
ASSI {939} (( resid 93 and name HA )) (( resid 91 and name HN )) 2.837 1.137 3.307 peak 6020 weight 1.00000E+00 volume 1.30648E+06 ppm1 8.634 ppm2 4.502 !3
ASSI {940} (( resid 91 and name HN )) (( resid 91 and name HA1 )) 2.37 0.57 0.57 peak 6022 weight 1.00000E+00 volume 6.72158E+06 ppm1 8.635 ppm2 4.153
ASSI {941} (( resid 93 and name HN )) (( resid 91 and name HA1 )) 3.147 1.447 2.188 peak 6470 weight 1.00000E+00 volume 5.11783E+05 ppm1 7.815 ppm2 4.155 !1
ASSI {942} (( resid 92 and name HN )) (( resid 93 and name HB1 )) 3.218 1.518 3.038 peak 6247 weight 1.00000E+00 volume 4.28035E+05 ppm1 8.056 ppm2 1.781 !2
ASSI {943} (( resid 92 and name HN )) (( resid 93 and name HN )) 2.765 0.965 0.965 peak 6460 weight 1.00000E+00 volume 1.58939E+06 ppm1 7.819 ppm2 8.060
ASSI {944} (( resid 93 and name HE22)) (( resid 93 and name HA )) 3.431 1.731 2.871 peak 4906 weight 1.00000E+00 volume 2.74077E+05 ppm1 6.874 ppm2 4.475 !1
ASSI {945} (( resid 93 and name HE21)) (( resid 93 and name HN )) 3.331 1.631 3.501 peak 6463 weight 1.00000E+00 volume 3.19091E+05 ppm1 7.823 ppm2 7.526 !2
ASSI {946} (( resid 93 and name HE22)) (( resid 93 and name HN )) 3.295 1.595 3.605 peak 6464 weight 1.00000E+00 volume 3.61537E+05 ppm1 7.812 ppm2 6.858 !2
ASSI {947} (( resid 93 and name HN )) (( resid 93 and name HB1 )) 2.58 0.88 1.48 peak 6471 weight 1.00000E+00 volume 2.92365E+06 ppm1 7.819 ppm2 1.780 !1
ASSI {948} (( resid 93 and name HN )) (( resid 93 and name HG1 )) 2.57 0.87 1.2 peak 6472 weight 1.00000E+00 volume 3.00997E+06 ppm1 7.820 ppm2 2.261 !1
ASSI {949} (( resid 93 and name HN )) (( resid 93 and name HB2 )) 2.643 0.943 1.533 peak 6473 weight 1.00000E+00 volume 2.33803E+06 ppm1 7.816 ppm2 1.960 !1
ASSI {950} (( resid 93 and name HN )) (( resid 95 and name HB1 )) 3.269 1.569 4.259 peak 6475 weight 1.00000E+00 volume 3.87813E+05 ppm1 7.823 ppm2 1.551 !3
ASSI {951} (( resid 94 and name HN )) (( resid 93 and name HB2 )) 2.719 0.919 0.919 peak 8107 weight 1.00000E+00 volume 1.72200E+06 ppm1 8.363 ppm2 1.965
ASSI {952} (( resid 94 and name HN )) (( resid 93 and name HB1 )) 2.865 1.065 1.065 peak 11002 weight 1.00000E+00 volume 1.10881E+06 ppm1 8.343 ppm2 1.781
ASSI {953} (( resid 94 and name HB1 )) (( resid 94 and name HN )) 2.863 1.063 1.063 peak 8106 weight 1.00000E+00 volume 1.14134E+06 ppm1 8.349 ppm2 2.773
ASSI {954} (( resid 94 and name HN )) ( resid 94 and name HD# ) 3.194 1.394 1.394 peak 8329 weight 1.00000E+00 volume 9.11558E+05 ppm1 8.346 ppm2 6.622
ASSI {955} (( resid 95 and name HA )) (( resid 96 and name HN )) 2.702 0.902 0.902 peak 9497 weight 1.00000E+00 volume 1.90883E+06 ppm1 9.040 ppm2 4.999
ASSI {956} (( resid 96 and name HN )) ( resid 95 and name HG# ) 2.832 1.032 1.032 peak 9503 weight 1.00000E+00 volume 1.24238E+06 ppm1 9.038 ppm2 1.260
ASSI {957} (( resid 96 and name HN )) (( resid 95 and name HB1 )) 2.966 1.166 1.166 peak 9504 weight 1.00000E+00 volume 7.91094E+05 ppm1 9.040 ppm2 1.558
ASSI {958} (( resid 96 and name HN )) (( resid 98 and name HG12)) 3.392 1.692 3.412 peak 9506 weight 1.00000E+00 volume 2.52809E+05 ppm1 9.033 ppm2 1.367 !2
ASSI {959} ( resid 96 and name HG2#) (( resid 96 and name HN )) 3.094 1.294 1.294 peak 9510 weight 1.00000E+00 volume 1.79052E+06 ppm1 9.042 ppm2 -0.436
ASSI {960} (( resid 99 and name HN )) (( resid 97 and name HA )) 3.202 1.502 2.941 peak 7300 weight 1.00000E+00 volume 4.48324E+05 ppm1 8.086 ppm2 5.162 !1
ASSI {961} (( resid 97 and name HN )) (( resid 97 and name HA )) 3.176 1.376 1.376 peak 9750 weight 1.00000E+00 volume 4.84924E+05 ppm1 8.861 ppm2 5.146
ASSI {962} (( resid 97 and name HN )) (( resid 97 and name HG2 )) 3.433 1.633 1.633 peak 9758 weight 1.00000E+00 volume 2.49349E+05 ppm1 8.858 ppm2 2.199
ASSI {963} (( resid 97 and name HN )) ( resid 98 and name HD1#) 3.625 1.825 1.825 peak 9769 weight 1.00000E+00 volume 4.78942E+05 ppm1 8.855 ppm2 0.304
ASSI {964} (( resid 97 and name HN )) ( resid 98 and name HG2#) 3.812 2.012 2.012 peak 9770 weight 1.00000E+00 volume 3.12652E+05 ppm1 8.861 ppm2 0.424
ASSI {965} (( resid 99 and name HN )) (( resid 98 and name HG12)) 3.196 1.396 1.396 peak 7322 weight 1.00000E+00 volume 4.39107E+05 ppm1 8.079 ppm2 1.368
ASSI {966} (( resid 99 and name HN )) (( resid 98 and name HG11)) 3.183 1.483 2.263 peak 7327 weight 1.00000E+00 volume 4.52597E+05 ppm1 8.083 ppm2 0.728 !1
ASSI {967} (( resid 99 and name HN )) ( resid 98 and name HG2#) 3.201 1.401 1.401 peak 7328 weight 1.00000E+00 volume 1.33545E+06 ppm1 8.085 ppm2 0.412
ASSI {968} (( resid 99 and name HN )) ( resid 98 and name HD1#) 3.469 1.669 1.669 peak 7329 weight 1.00000E+00 volume 6.71730E+05 ppm1 8.081 ppm2 0.302
ASSI {969} (( resid 99 and name HN )) ( resid 99 and name HD# ) 3.793 1.993 1.993 peak 7292 weight 1.00000E+00 volume 2.19332E+05 ppm1 8.079 ppm2 6.698
ASSI {970} (( resid 99 and name HA )) (( resid 99 and name HN )) 2.965 1.165 1.165 peak 7298 weight 1.00000E+00 volume 8.57652E+05 ppm1 8.082 ppm2 5.498
ASSI {971} (( resid 106 and name HN )) (( resid 100 and name HB1 )) 3.466 1.666 1.666 peak 5219 weight 1.00000E+00 volume 2.47616E+05 ppm1 8.377 ppm2 2.430
ASSI {972} (( resid 106 and name HN )) (( resid 100 and name HB2 )) 3.21 1.51 3.45 peak 5220 weight 1.00000E+00 volume 4.33195E+05 ppm1 8.372 ppm2 2.318 !2
ASSI {973} (( resid 100 and name HN )) (( resid 101 and name HN )) 2.88 1.079 1.079 peak 5390 weight 1.00000E+00 volume 1.14475E+06 ppm1 7.867 ppm2 8.925
ASSI {974} (( resid 101 and name HN )) (( resid 100 and name HA )) 3.207 1.406 1.406 peak 5394 weight 1.00000E+00 volume 4.52525E+05 ppm1 7.873 ppm2 4.365
ASSI {975} (( resid 101 and name HN )) (( resid 100 and name HG1 )) 3.653 1.853 1.853 peak 5400 weight 1.00000E+00 volume 1.73608E+05 ppm1 7.866 ppm2 2.685
ASSI {976} (( resid 101 and name HN )) (( resid 100 and name HB2 )) 2.832 1.132 1.641 peak 5402 weight 1.00000E+00 volume 1.31322E+06 ppm1 7.868 ppm2 2.316 !1
ASSI {977} (( resid 105 and name HN )) (( resid 100 and name HN )) 3.44 1.74 2.2 peak 5738 weight 1.00000E+00 volume 2.47600E+05 ppm1 6.476 ppm2 8.927 !1
ASSI {978} (( resid 105 and name HN )) (( resid 100 and name HG1 )) 3.242 1.542 5.212 peak 5757 weight 1.00000E+00 volume 3.96985E+05 ppm1 6.474 ppm2 2.689 !2
ASSI {979} (( resid 100 and name HN )) (( resid 129 and name HN )) 3.367 1.667 2.467 peak 6840 weight 1.00000E+00 volume 2.95689E+05 ppm1 8.928 ppm2 7.993 !1
ASSI {980} (( resid 109 and name HN )) (( resid 100 and name HN )) 3.389 1.689 2.359 peak 6841 weight 1.00000E+00 volume 2.78350E+05 ppm1 8.927 ppm2 8.224 !1
ASSI {981} (( resid 100 and name HN )) (( resid 108 and name HN )) 3.585 1.785 1.785 peak 6843 weight 1.00000E+00 volume 1.74517E+05 ppm1 8.930 ppm2 7.739
ASSI {982} (( resid 100 and name HN )) ( resid 109 and name HD# ) 3.667 1.967 2.397 peak 6846 weight 1.00000E+00 volume 2.95741E+05 ppm1 8.937 ppm2 6.999 !1
ASSI {983} (( resid 100 and name HN )) ( resid 99 and name HD# ) 3.953 2.153 2.153 peak 6849 weight 1.00000E+00 volume 1.58677E+05 ppm1 8.922 ppm2 6.689
ASSI {984} (( resid 100 and name HN )) (( resid 99 and name HA )) 2.747 0.947 0.947 peak 6851 weight 1.00000E+00 volume 1.68320E+06 ppm1 8.934 ppm2 5.493
ASSI {985} (( resid 100 and name HN )) (( resid 108 and name HA )) 3.174 1.474 1.904 peak 6852 weight 1.00000E+00 volume 4.74390E+05 ppm1 8.933 ppm2 4.944 !1
ASSI {986} (( resid 100 and name HN )) (( resid 98 and name HA )) 3.396 1.696 2.625 peak 6854 weight 1.00000E+00 volume 2.49869E+05 ppm1 8.935 ppm2 4.774 !1
ASSI {987} (( resid 100 and name HN )) (( resid 100 and name HA )) 2.928 1.128 1.128 peak 6855 weight 1.00000E+00 volume 9.39109E+05 ppm1 8.933 ppm2 4.365
ASSI {988} (( resid 100 and name HN )) (( resid 106 and name HA1 )) 3.517 1.717 1.717 peak 6857 weight 1.00000E+00 volume 2.11650E+05 ppm1 8.937 ppm2 4.097
ASSI {989} (( resid 100 and name HN )) (( resid 100 and name HG1 )) 3.088 1.288 1.288 peak 6861 weight 1.00000E+00 volume 6.26955E+05 ppm1 8.931 ppm2 2.690
ASSI {990} (( resid 100 and name HN )) (( resid 124 and name HG1 )) 3.165 1.465 2.575 peak 6862 weight 1.00000E+00 volume 4.71460E+05 ppm1 8.936 ppm2 2.553 !1
ASSI {991} (( resid 100 and name HN )) (( resid 107 and name HB1 )) 3.166 1.366 1.366 peak 6865 weight 1.00000E+00 volume 4.75447E+05 ppm1 8.934 ppm2 1.844
OR {991} (( resid 100 and name HN )) (( resid 107 and name HG1 ))
ASSI {992} (( resid 100 and name HN )) (( resid 99 and name HN )) 3.139 1.339 1.339 peak 7284 weight 1.00000E+00 volume 5.26909E+05 ppm1 8.085 ppm2 8.925
ASSI {993} (( resid 99 and name HN )) (( resid 100 and name HG1 )) 3.408 1.708 4.348 peak 7313 weight 1.00000E+00 volume 2.58712E+05 ppm1 8.082 ppm2 2.678 !2
ASSI {994} (( resid 125 and name HN )) (( resid 100 and name HG1 )) 3.365 1.565 1.565 peak 8561 weight 1.00000E+00 volume 3.06183E+05 ppm1 8.877 ppm2 2.674
ASSI {995} (( resid 125 and name HN )) (( resid 100 and name HB1 )) 3.321 1.621 5.041 peak 8563 weight 1.00000E+00 volume 3.36333E+05 ppm1 8.868 ppm2 2.451 !3
ASSI {996} (( resid 125 and name HN )) (( resid 100 and name HG2 )) 3.43 1.73 2.64 peak 8564 weight 1.00000E+00 volume 2.54018E+05 ppm1 8.884 ppm2 2.344 !1
ASSI {997} (( resid 107 and name HN )) (( resid 100 and name HA )) 3.181 1.481 2.751 peak 8702 weight 1.00000E+00 volume 4.78641E+05 ppm1 8.767 ppm2 4.355 !2
ASSI {998} (( resid 107 and name HN )) (( resid 100 and name HG1 )) 3.009 1.309 2.869 peak 8707 weight 1.00000E+00 volume 7.74373E+05 ppm1 8.769 ppm2 2.690 !2
ASSI {999} (( resid 107 and name HN )) (( resid 100 and name HB1 )) 2.717 0.9175 0.9175 peak 8708 weight 1.00000E+00 volume 1.85137E+06 ppm1 8.766 ppm2 2.437
ASSI {1000} (( resid 107 and name HN )) (( resid 100 and name HB2 )) 2.571 0.871 1.361 peak 8709 weight 1.00000E+00 volume 3.10094E+06 ppm1 8.767 ppm2 2.327 !1
OR {1000} (( resid 107 and name HN )) (( resid 100 and name HG2 ))
ASSI {1001} (( resid 100 and name HN )) (( resid 102 and name HN )) 3.332 1.632 3.872 peak 11464 weight 1.00000E+00 volume 3.15315E+05 ppm1 8.603 ppm2 8.920 !2
ASSI {1002} (( resid 102 and name HN )) (( resid 100 and name HG2 )) 3.274 1.574 3.204 peak 11479 weight 1.00000E+00 volume 3.57286E+05 ppm1 8.600 ppm2 2.351 !2
ASSI {1003} (( resid 101 and name HN )) (( resid 106 and name HN )) 3.263 1.463 1.463 peak 5209 weight 1.00000E+00 volume 3.85285E+05 ppm1 8.368 ppm2 7.867
ASSI {1004} (( resid 106 and name HN )) ( resid 101 and name HE# ) 3.293 1.493 1.493 peak 5218 weight 1.00000E+00 volume 3.79113E+05 ppm1 8.378 ppm2 2.908
ASSI {1005} (( resid 106 and name HN )) (( resid 101 and name HB2 )) 3.208 1.408 1.408 peak 5221 weight 1.00000E+00 volume 4.07361E+05 ppm1 8.374 ppm2 1.780
ASSI {1006} (( resid 106 and name HN )) (( resid 101 and name HD2 )) 2.976 1.175 1.175 peak 5223 weight 1.00000E+00 volume 8.07425E+05 ppm1 8.373 ppm2 1.604
ASSI {1007} (( resid 106 and name HN )) (( resid 101 and name HG1 )) 3.235 1.435 1.435 peak 5225 weight 1.00000E+00 volume 4.41875E+05 ppm1 8.377 ppm2 1.179
ASSI {1008} (( resid 107 and name HN )) (( resid 101 and name HN )) 3.152 1.353 1.353 peak 5389 weight 1.00000E+00 volume 5.20587E+05 ppm1 7.868 ppm2 8.767
ASSI {1009} (( resid 105 and name HN )) (( resid 101 and name HN )) 3.772 1.972 1.972 peak 5391 weight 1.00000E+00 volume 1.22868E+05 ppm1 7.868 ppm2 6.476
ASSI {1010} (( resid 101 and name HN )) (( resid 99 and name HA )) 3.506 1.706 1.706 peak 5392 weight 1.00000E+00 volume 2.15932E+05 ppm1 7.865 ppm2 5.495
ASSI {1011} (( resid 106 and name HA1 )) (( resid 101 and name HN )) 3.224 1.425 1.425 peak 5395 weight 1.00000E+00 volume 4.28398E+05 ppm1 7.870 ppm2 4.101
ASSI {1012} (( resid 101 and name HN )) ( resid 99 and name HB# ) 2.96 1.16 1.16 peak 5398 weight 1.00000E+00 volume 8.85471E+05 ppm1 7.868 ppm2 3.386
ASSI {1013} (( resid 101 and name HN )) ( resid 101 and name HE# ) 3.593 1.793 1.793 peak 5399 weight 1.00000E+00 volume 1.95074E+05 ppm1 7.869 ppm2 2.910
ASSI {1014} (( resid 101 and name HN )) (( resid 101 and name HB2 )) 2.947 1.147 1.147 peak 5404 weight 1.00000E+00 volume 9.45322E+05 ppm1 7.868 ppm2 1.788
ASSI {1015} (( resid 101 and name HN )) (( resid 101 and name HD2 )) 3.288 1.489 1.489 peak 5405 weight 1.00000E+00 volume 3.68316E+05 ppm1 7.868 ppm2 1.616
ASSI {1016} (( resid 101 and name HN )) (( resid 101 and name HG2 )) 2.93 1.13 1.13 peak 5407 weight 1.00000E+00 volume 9.90429E+05 ppm1 7.866 ppm2 1.298
ASSI {1017} (( resid 101 and name HN )) (( resid 101 and name HG1 )) 2.939 1.139 1.139 peak 5408 weight 1.00000E+00 volume 9.58820E+05 ppm1 7.867 ppm2 1.172
ASSI {1018} (( resid 101 and name HN )) (( resid 129 and name HA )) 3.319 1.619 4.119 peak 5527 weight 1.00000E+00 volume 3.28778E+05 ppm1 7.873 ppm2 4.623 !3
ASSI {1019} (( resid 101 and name HN )) (( resid 128 and name HB1 )) 3.213 1.513 2.713 peak 5528 weight 1.00000E+00 volume 4.24878E+05 ppm1 7.872 ppm2 3.143 !2
ASSI {1020} (( resid 105 and name HN )) (( resid 101 and name HB2 )) 3.029 1.229 1.229 peak 5762 weight 1.00000E+00 volume 7.18284E+05 ppm1 6.474 ppm2 1.779
ASSI {1021} (( resid 105 and name HN )) (( resid 101 and name HG2 )) 3.192 1.492 2.873 peak 5766 weight 1.00000E+00 volume 4.59881E+05 ppm1 6.468 ppm2 1.305 !2
ASSI {1022} (( resid 105 and name HN )) (( resid 101 and name HG1 )) 3.312 1.612 2.022 peak 5767 weight 1.00000E+00 volume 3.30890E+05 ppm1 6.476 ppm2 1.171 !1
ASSI {1023} (( resid 107 and name HN )) ( resid 101 and name HE# ) 3.14 1.44 1.84 peak 8706 weight 1.00000E+00 volume 5.65945E+05 ppm1 8.767 ppm2 2.909 !1
ASSI {1024} (( resid 107 and name HN )) (( resid 101 and name HD2 )) 3.295 1.495 1.495 peak 8714 weight 1.00000E+00 volume 3.67262E+05 ppm1 8.768 ppm2 1.629
ASSI {1025} (( resid 107 and name HN )) (( resid 101 and name HB1 )) 3.067 1.367 4.007 peak 8716 weight 1.00000E+00 volume 6.13858E+05 ppm1 8.768 ppm2 1.497 !2
ASSI {1026} (( resid 107 and name HN )) (( resid 101 and name HG2 )) 3.202 1.502 2.802 peak 8718 weight 1.00000E+00 volume 4.56612E+05 ppm1 8.763 ppm2 1.297 !2
ASSI {1027} (( resid 107 and name HN )) (( resid 101 and name HG1 )) 3.12 1.32 1.32 peak 8719 weight 1.00000E+00 volume 5.44957E+05 ppm1 8.764 ppm2 1.183
ASSI {1028} (( resid 101 and name HN )) (( resid 102 and name HN )) 3.021 1.321 1.67 peak 9551 weight 1.00000E+00 volume 7.52625E+05 ppm1 8.597 ppm2 7.865 !1
ASSI {1029} (( resid 102 and name HN )) (( resid 101 and name HG2 )) 2.87 1.17 1.891 peak 9579 weight 1.00000E+00 volume 1.15506E+06 ppm1 8.596 ppm2 1.303 !1
ASSI {1030} (( resid 108 and name HN )) (( resid 101 and name HN )) 3.223 1.523 4.413 peak 9581 weight 1.00000E+00 volume 4.56003E+05 ppm1 7.751 ppm2 7.868 !3
ASSI {1031} (( resid 102 and name HN )) (( resid 101 and name HB2 )) 2.673 0.973 2.183 peak 11482 weight 1.00000E+00 volume 2.15560E+06 ppm1 8.598 ppm2 1.786 !2
ASSI {1032} (( resid 105 and name HN )) (( resid 102 and name HN )) 3.287 1.587 2.747 peak 5737 weight 1.00000E+00 volume 3.60993E+05 ppm1 6.477 ppm2 8.594 !2
ASSI {1033} (( resid 129 and name HN )) (( resid 102 and name HA2 )) 3.24 1.441 1.441 peak 6217 weight 1.00000E+00 volume 3.80950E+05 ppm1 8.017 ppm2 3.867
ASSI {1034} (( resid 159 and name HN )) (( resid 102 and name HA1 )) 3.457 1.757 2.927 peak 8634 weight 1.00000E+00 volume 2.37215E+05 ppm1 7.867 ppm2 3.768 !2
ASSI {1035} (( resid 102 and name HN )) (( resid 105 and name HA )) 3.392 1.692 4.042 peak 9556 weight 1.00000E+00 volume 2.74242E+05 ppm1 8.600 ppm2 4.887 !2
ASSI {1036} (( resid 102 and name HN )) (( resid 129 and name HA )) 3.292 1.592 4.192 peak 9557 weight 1.00000E+00 volume 3.67340E+05 ppm1 8.595 ppm2 4.636 !3
ASSI {1037} (( resid 128 and name HB1 )) (( resid 102 and name HN )) 2.924 1.124 1.124 peak 9570 weight 1.00000E+00 volume 9.83764E+05 ppm1 8.595 ppm2 3.145
ASSI {1038} (( resid 106 and name HN )) (( resid 102 and name HN )) 3.386 1.686 4.617 peak 9871 weight 1.00000E+00 volume 2.85121E+05 ppm1 8.373 ppm2 8.607 !2
ASSI {1039} (( resid 102 and name HN )) (( resid 128 and name HA )) 3.331 1.531 1.531 peak 11470 weight 1.00000E+00 volume 3.27524E+05 ppm1 8.603 ppm2 4.743
ASSI {1040} (( resid 105 and name HN )) (( resid 103 and name HA )) 3.189 1.489 2.549 peak 5754 weight 1.00000E+00 volume 4.50143E+05 ppm1 6.471 ppm2 3.071 !1
ASSI {1041} (( resid 105 and name HN )) (( resid 103 and name HB1 )) 3.127 1.427 3.336 peak 5759 weight 1.00000E+00 volume 5.41044E+05 ppm1 6.471 ppm2 2.392 !2
ASSI {1042} (( resid 104 and name HN )) (( resid 103 and name HA )) 3.151 1.351 1.351 peak 7937 weight 1.00000E+00 volume 5.13844E+05 ppm1 7.905 ppm2 3.081
ASSI {1043} (( resid 104 and name HN )) (( resid 103 and name HB1 )) 3.589 1.789 1.789 peak 7941 weight 1.00000E+00 volume 1.61470E+05 ppm1 7.904 ppm2 2.372
ASSI {1044} (( resid 130 and name HN )) ( resid 104 and name HE# ) 3.445 1.645 1.645 peak 5570 weight 1.00000E+00 volume 4.82884E+05 ppm1 9.959 ppm2 7.220
ASSI {1045} (( resid 105 and name HN )) ( resid 104 and name HD# ) 3.207 1.406 1.406 peak 5729 weight 1.00000E+00 volume 9.20897E+05 ppm1 6.477 ppm2 6.591
ASSI {1046} (( resid 105 and name HN )) ( resid 104 and name HE# ) 3.485 1.785 3.485 peak 5732 weight 1.00000E+00 volume 4.25949E+05 ppm1 6.480 ppm2 7.210 !2
ASSI {1047} (( resid 105 and name HN )) (( resid 104 and name HB2 )) 2.952 1.252 2.282 peak 5755 weight 1.00000E+00 volume 8.81687E+05 ppm1 6.474 ppm2 2.934 !2
ASSI {1048} (( resid 105 and name HN )) (( resid 104 and name HA )) 2.666 0.866 0.866 peak 5758 weight 1.00000E+00 volume 2.21585E+06 ppm1 6.476 ppm2 2.573
ASSI {1049} (( resid 104 and name HN )) (( resid 129 and name HN )) 2.703 1.003 4.402 peak 6192 weight 1.00000E+00 volume 1.90170E+06 ppm1 8.019 ppm2 7.901 !4
ASSI {1050} (( resid 129 and name HN )) ( resid 104 and name HD# ) 3.588 1.888 3.038 peak 6203 weight 1.00000E+00 volume 3.35450E+05 ppm1 8.018 ppm2 6.588 !2
ASSI {1051} ( resid 104 and name HE# ) (( resid 99 and name HN )) 3.385 1.685 3.525 peak 7288 weight 1.00000E+00 volume 5.48501E+05 ppm1 8.086 ppm2 7.223 !2
ASSI {1052} (( resid 99 and name HN )) ( resid 104 and name HD# ) 3.777 1.978 1.978 peak 7293 weight 1.00000E+00 volume 2.37454E+05 ppm1 8.074 ppm2 6.580
ASSI {1053} (( resid 104 and name HN )) (( resid 130 and name HN )) 3.503 1.803 4.163 peak 7924 weight 1.00000E+00 volume 2.11632E+05 ppm1 7.924 ppm2 9.962 !3
ASSI {1054} (( resid 104 and name HN )) ( resid 104 and name HD# ) 3.417 1.617 1.617 peak 7927 weight 1.00000E+00 volume 5.06996E+05 ppm1 7.904 ppm2 6.586
ASSI {1055} (( resid 104 and name HN )) (( resid 129 and name HA )) 3.468 1.768 3.338 peak 7930 weight 1.00000E+00 volume 2.37212E+05 ppm1 7.922 ppm2 4.615 !2
ASSI {1056} (( resid 104 and name HN )) (( resid 104 and name HB1 )) 3.362 1.562 1.562 peak 7942 weight 1.00000E+00 volume 2.85531E+05 ppm1 7.916 ppm2 2.080
ASSI {1057} (( resid 106 and name HN )) (( resid 105 and name HA )) 2.502 0.7015 0.7015 peak 5212 weight 1.00000E+00 volume 3.98858E+06 ppm1 8.374 ppm2 4.890
ASSI {1058} (( resid 105 and name HN )) (( resid 106 and name HN )) 2.882 1.182 1.752 peak 5736 weight 1.00000E+00 volume 1.11166E+06 ppm1 6.476 ppm2 8.370 !1
ASSI {1059} (( resid 105 and name HN )) (( resid 105 and name HA )) 2.697 0.8975 0.8975 peak 5743 weight 1.00000E+00 volume 1.99112E+06 ppm1 6.475 ppm2 4.886
ASSI {1060} (( resid 105 and name HN )) (( resid 98 and name HA )) 3.204 1.504 4.614 peak 5744 weight 1.00000E+00 volume 4.59651E+05 ppm1 6.474 ppm2 4.762 !2
ASSI {1061} (( resid 105 and name HN )) (( resid 129 and name HA )) 3.229 1.529 3.919 peak 5745 weight 1.00000E+00 volume 4.19698E+05 ppm1 6.474 ppm2 4.639 !3
ASSI {1062} (( resid 105 and name HN )) (( resid 129 and name HB2 )) 3.268 1.568 2.548 peak 5746 weight 1.00000E+00 volume 3.59727E+05 ppm1 6.475 ppm2 4.293 !2
ASSI {1063} (( resid 105 and name HN )) ( resid 105 and name HB# ) 2.433 0.6325 0.6325 peak 5749 weight 1.00000E+00 volume 5.20923E+06 ppm1 6.475 ppm2 3.761
ASSI {1064} (( resid 107 and name HN )) (( resid 105 and name HB2 )) 3.07 1.37 4.64 peak 8705 weight 1.00000E+00 volume 6.22563E+05 ppm1 8.764 ppm2 3.746 !3
ASSI {1065} (( resid 108 and name HN )) (( resid 105 and name HA )) 3.261 1.561 5.562 peak 9587 weight 1.00000E+00 volume 3.75109E+05 ppm1 7.751 ppm2 4.889 !3
ASSI {1066} (( resid 106 and name HA1 )) (( resid 106 and name HN )) 2.617 0.817 0.817 peak 5213 weight 1.00000E+00 volume 2.63193E+06 ppm1 8.375 ppm2 4.096
ASSI {1067} (( resid 106 and name HN )) (( resid 107 and name HB1 )) 2.957 1.257 4.327 peak 5482 weight 1.00000E+00 volume 8.46488E+05 ppm1 8.368 ppm2 1.841 !3
OR {1067} (( resid 106 and name HN )) (( resid 107 and name HG1 ))
ASSI {1068} (( resid 107 and name HN )) (( resid 106 and name HN )) 2.889 1.189 1.859 peak 8693 weight 1.00000E+00 volume 1.12065E+06 ppm1 8.764 ppm2 8.369 !1
ASSI {1069} (( resid 107 and name HN )) (( resid 106 and name HA1 )) 2.632 0.832 0.832 peak 8703 weight 1.00000E+00 volume 2.52677E+06 ppm1 8.767 ppm2 4.094
ASSI {1070} (( resid 108 and name HN )) (( resid 107 and name HE21)) 2.83 1.03 1.03 peak 5279 weight 1.00000E+00 volume 1.29515E+06 ppm1 6.918 ppm2 7.738
ASSI {1071} (( resid 107 and name HN )) (( resid 108 and name HN )) 3.011 1.311 2.412 peak 8696 weight 1.00000E+00 volume 7.75324E+05 ppm1 8.764 ppm2 7.739 !2
ASSI {1072} (( resid 107 and name HN )) (( resid 99 and name HA )) 3.48 1.68 1.68 peak 8698 weight 1.00000E+00 volume 2.33335E+05 ppm1 8.765 ppm2 5.485
ASSI {1073} (( resid 107 and name HN )) (( resid 124 and name HG1 )) 3.195 1.495 4.545 peak 8710 weight 1.00000E+00 volume 4.63153E+05 ppm1 8.762 ppm2 2.572 !3
ASSI {1074} (( resid 107 and name HN )) (( resid 124 and name HB1 )) 3.164 1.464 5.834 peak 8711 weight 1.00000E+00 volume 4.93533E+05 ppm1 8.762 ppm2 2.187 !4
ASSI {1075} (( resid 107 and name HN )) (( resid 107 and name HB2 )) 2.587 0.787 0.787 peak 8712 weight 1.00000E+00 volume 2.92937E+06 ppm1 8.766 ppm2 2.050
ASSI {1076} (( resid 108 and name HN )) (( resid 107 and name HB2 )) 2.842 1.142 1.882 peak 9592 weight 1.00000E+00 volume 1.25543E+06 ppm1 7.746 ppm2 2.050 !1
ASSI {1077} (( resid 108 and name HN )) (( resid 107 and name HB1 )) 2.684 0.984 1.414 peak 9593 weight 1.00000E+00 volume 2.07566E+06 ppm1 7.748 ppm2 1.842 !1
OR {1077} (( resid 108 and name HN )) (( resid 107 and name HG1 ))
ASSI {1078} (( resid 107 and name HN )) (( resid 107 and name HE21)) 3.498 1.798 2.539 peak 9892 weight 1.00000E+00 volume 2.27487E+05 ppm1 6.916 ppm2 8.783 !1
ASSI {1079} (( resid 108 and name HN )) (( resid 99 and name HN )) 3.337 1.637 5.027 peak 7287 weight 1.00000E+00 volume 3.05749E+05 ppm1 8.081 ppm2 7.744 !4
ASSI {1080} (( resid 109 and name HN )) (( resid 108 and name HN )) 3.072 1.272 1.272 peak 9185 weight 1.00000E+00 volume 6.44732E+05 ppm1 8.225 ppm2 7.744
ASSI {1081} (( resid 109 and name HN )) (( resid 108 and name HA )) 2.675 0.875 0.875 peak 9191 weight 1.00000E+00 volume 2.11995E+06 ppm1 8.228 ppm2 4.944
ASSI {1082} (( resid 109 and name HN )) ( resid 108 and name HE# ) 3.42 1.62 1.62 peak 9202 weight 1.00000E+00 volume 7.65542E+05 ppm1 8.226 ppm2 1.800
ASSI {1083} (( resid 109 and name HN )) (( resid 108 and name HG1 )) 2.607 0.907 1.477 peak 9204 weight 1.00000E+00 volume 2.67140E+06 ppm1 8.228 ppm2 1.407 !1
ASSI {1084} (( resid 108 and name HN )) (( resid 108 and name HA )) 3.024 1.224 1.224 peak 9586 weight 1.00000E+00 volume 7.00283E+05 ppm1 7.747 ppm2 4.952
ASSI {1085} (( resid 108 and name HN )) (( resid 108 and name HG1 )) 2.854 1.154 1.954 peak 9596 weight 1.00000E+00 volume 1.18539E+06 ppm1 7.745 ppm2 1.410 !1
ASSI {1086} (( resid 108 and name HN )) (( resid 108 and name HG2 )) 2.687 0.987 1.727 peak 9597 weight 1.00000E+00 volume 1.99588E+06 ppm1 7.750 ppm2 1.467 !1
ASSI {1087} (( resid 109 and name HA )) (( resid 111 and name HN )) 3.301 1.601 3.731 peak 5891 weight 1.00000E+00 volume 3.48394E+05 ppm1 8.869 ppm2 4.579 !3
ASSI {1088} (( resid 99 and name HN )) ( resid 109 and name HD# ) 3.249 1.549 3.769 peak 7290 weight 1.00000E+00 volume 7.61803E+05 ppm1 8.083 ppm2 6.992 !2
ASSI {1089} (( resid 110 and name HN )) (( resid 109 and name HA )) 2.536 0.736 0.736 peak 7664 weight 1.00000E+00 volume 3.47037E+06 ppm1 8.803 ppm2 4.584
ASSI {1090} (( resid 110 and name HN )) (( resid 109 and name HB2 )) 2.88 1.18 1.65 peak 7666 weight 1.00000E+00 volume 1.09921E+06 ppm1 8.804 ppm2 2.599 !1
ASSI {1091} (( resid 109 and name HN )) (( resid 110 and name HN )) 2.827 1.127 1.766 peak 9183 weight 1.00000E+00 volume 1.29039E+06 ppm1 8.225 ppm2 8.802 !1
ASSI {1092} (( resid 109 and name HN )) (( resid 99 and name HA )) 3.005 1.305 1.745 peak 9189 weight 1.00000E+00 volume 7.72356E+05 ppm1 8.232 ppm2 5.487 !1
ASSI {1093} (( resid 109 and name HN )) (( resid 97 and name HA )) 3.18 1.38 1.38 peak 9190 weight 1.00000E+00 volume 4.78358E+05 ppm1 8.225 ppm2 5.155
ASSI {1094} (( resid 109 and name HN )) (( resid 109 and name HA )) 2.892 1.092 1.092 peak 9193 weight 1.00000E+00 volume 1.07754E+06 ppm1 8.228 ppm2 4.587
ASSI {1095} (( resid 109 and name HN )) (( resid 110 and name HB1 )) 3.434 1.734 2.464 peak 9199 weight 1.00000E+00 volume 2.44510E+05 ppm1 8.232 ppm2 1.891 !1
ASSI {1096} (( resid 109 and name HN )) (( resid 97 and name HG1 )) 3.475 1.775 2.695 peak 9200 weight 1.00000E+00 volume 2.23082E+05 ppm1 8.227 ppm2 2.161 !1
ASSI {1097} (( resid 109 and name HN )) (( resid 98 and name HG11)) 2.886 1.086 1.086 peak 9209 weight 1.00000E+00 volume 1.04294E+06 ppm1 8.228 ppm2 0.715
ASSI {1098} (( resid 109 and name HN )) ( resid 98 and name HD1#) 3.361 1.561 1.561 peak 9210 weight 1.00000E+00 volume 8.88750E+05 ppm1 8.228 ppm2 0.312
ASSI {1099} (( resid 109 and name HN )) ( resid 98 and name HG2#) 3.736 1.936 1.936 peak 9211 weight 1.00000E+00 volume 3.71813E+05 ppm1 8.227 ppm2 0.411
ASSI {1100} (( resid 109 and name HN )) (( resid 96 and name HG11)) 3.497 1.797 4.667 peak 9212 weight 1.00000E+00 volume 2.10400E+05 ppm1 8.221 ppm2 0.149 !3
ASSI {1101} (( resid 109 and name HN )) (( resid 97 and name HN )) 3.483 1.783 3.363 peak 9748 weight 1.00000E+00 volume 2.29804E+05 ppm1 8.860 ppm2 8.235 !2
ASSI {1102} (( resid 111 and name HN )) (( resid 110 and name HA )) 2.694 0.894 0.894 peak 5885 weight 1.00000E+00 volume 1.95288E+06 ppm1 8.866 ppm2 5.442
ASSI {1103} (( resid 111 and name HN )) (( resid 110 and name HB1 )) 2.872 1.172 1.682 peak 5894 weight 1.00000E+00 volume 1.08871E+06 ppm1 8.863 ppm2 1.900 !1
ASSI {1104} (( resid 110 and name HN )) ( resid 122 and name HE# ) 3.76 1.96 1.96 peak 7655 weight 1.00000E+00 volume 2.29607E+05 ppm1 8.802 ppm2 7.334
ASSI {1105} (( resid 110 and name HN )) (( resid 110 and name HA )) 2.947 1.147 1.147 peak 7661 weight 1.00000E+00 volume 9.07707E+05 ppm1 8.801 ppm2 5.448
ASSI {1106} (( resid 110 and name HN )) (( resid 110 and name HB1 )) 2.819 1.019 1.019 peak 7670 weight 1.00000E+00 volume 1.32941E+06 ppm1 8.805 ppm2 1.902
ASSI {1107} (( resid 110 and name HN )) (( resid 98 and name HG12)) 3.285 1.585 4.365 peak 7675 weight 1.00000E+00 volume 3.43997E+05 ppm1 8.797 ppm2 1.374 !3
ASSI {1108} (( resid 112 and name HN )) (( resid 110 and name HG2 )) 3.502 1.802 2.472 peak 9832 weight 1.00000E+00 volume 2.19139E+05 ppm1 8.176 ppm2 2.027 !1
OR {1108} (( resid 112 and name HN )) (( resid 110 and name HB2 ))
ASSI {1109} (( resid 96 and name HN )) (( resid 110 and name HA )) 3.506 1.707 1.707 peak 11445 weight 1.00000E+00 volume 2.12133E+05 ppm1 9.050 ppm2 5.431
ASSI {1110} (( resid 112 and name HN )) (( resid 111 and name HA )) 2.445 0.6445 0.6445 peak 5084 weight 1.00000E+00 volume 4.92935E+06 ppm1 8.166 ppm2 5.225
ASSI {1111} (( resid 112 and name HN )) (( resid 111 and name HB )) 2.934 1.234 1.754 peak 5089 weight 1.00000E+00 volume 9.68924E+05 ppm1 8.166 ppm2 4.390 !1
ASSI {1112} (( resid 96 and name HN )) (( resid 111 and name HN )) 2.903 1.103 1.103 peak 5875 weight 1.00000E+00 volume 1.03464E+06 ppm1 8.874 ppm2 9.037
ASSI {1113} (( resid 97 and name HN )) (( resid 111 and name HN )) 2.38 0.68 3.38 peak 5876 weight 1.00000E+00 volume 6.39901E+06 ppm1 8.864 ppm2 8.864 !2
ASSI {1114} (( resid 112 and name HN )) (( resid 111 and name HN )) 3.186 1.386 1.386 peak 5879 weight 1.00000E+00 volume 4.68455E+05 ppm1 8.863 ppm2 8.166
ASSI {1115} (( resid 111 and name HN )) ( resid 122 and name HE# ) 3.717 1.917 1.917 peak 5881 weight 1.00000E+00 volume 2.66923E+05 ppm1 8.864 ppm2 7.340
ASSI {1116} (( resid 111 and name HN )) (( resid 137 and name HH2 )) 3.427 1.727 2.917 peak 5884 weight 1.00000E+00 volume 2.48559E+05 ppm1 8.865 ppm2 6.891 !2
ASSI {1117} (( resid 111 and name HN )) (( resid 111 and name HA )) 2.843 1.043 1.043 peak 5886 weight 1.00000E+00 volume 1.20121E+06 ppm1 8.865 ppm2 5.237
ASSI {1118} (( resid 95 and name HA )) (( resid 111 and name HN )) 3.216 1.416 1.416 peak 5888 weight 1.00000E+00 volume 4.05098E+05 ppm1 8.861 ppm2 4.995
ASSI {1119} (( resid 111 and name HN )) (( resid 111 and name HB )) 3.094 1.294 1.294 peak 5893 weight 1.00000E+00 volume 5.55796E+05 ppm1 8.858 ppm2 4.384
ASSI {1120} (( resid 111 and name HN )) (( resid 97 and name HG2 )) 3.123 1.423 3.133 peak 5897 weight 1.00000E+00 volume 5.23577E+05 ppm1 8.865 ppm2 2.219 !2
ASSI {1121} (( resid 111 and name HN )) ( resid 95 and name HG# ) 3.176 1.476 1.836 peak 5902 weight 1.00000E+00 volume 4.65112E+05 ppm1 8.861 ppm2 1.264 !1
ASSI {1122} (( resid 111 and name HN )) ( resid 133 and name HD# ) 3.865 2.165 4.215 peak 5905 weight 1.00000E+00 volume 2.89688E+05 ppm1 8.861 ppm2 0.752 !2
ASSI {1123} ( resid 96 and name HG2#) (( resid 111 and name HN )) 3.233 1.433 1.433 peak 5906 weight 1.00000E+00 volume 1.27218E+06 ppm1 8.865 ppm2 -0.440
ASSI {1124} (( resid 113 and name HN )) (( resid 111 and name HA )) 2.659 0.959 2.519 peak 6115 weight 1.00000E+00 volume 2.20610E+06 ppm1 8.450 ppm2 5.216 !1
ASSI {1125} (( resid 112 and name HN )) (( resid 96 and name HN )) 3.567 1.867 2.278 peak 5081 weight 1.00000E+00 volume 2.12759E+05 ppm1 8.155 ppm2 9.020 !1
ASSI {1126} (( resid 112 and name HN )) (( resid 137 and name HH2 )) 3.76 2.06 3.88 peak 5083 weight 1.00000E+00 volume 1.27379E+05 ppm1 8.173 ppm2 6.897 !2
ASSI {1127} (( resid 113 and name HG2 )) (( resid 112 and name HN )) 3.089 1.289 1.289 peak 5091 weight 1.00000E+00 volume 6.08242E+05 ppm1 8.169 ppm2 2.460
ASSI {1128} (( resid 113 and name HB2 )) (( resid 112 and name HN )) 3.16 1.46 3.14 peak 5093 weight 1.00000E+00 volume 5.08997E+05 ppm1 8.169 ppm2 1.929 !2
ASSI {1129} (( resid 112 and name HN )) ( resid 95 and name HG# ) 3.501 1.801 2.811 peak 5097 weight 1.00000E+00 volume 2.34996E+05 ppm1 8.166 ppm2 1.252 !1
ASSI {1130} ( resid 96 and name HG2#) (( resid 112 and name HN )) 3.973 2.173 2.173 peak 5098 weight 1.00000E+00 volume 2.44977E+05 ppm1 8.170 ppm2 -0.434
ASSI {1131} (( resid 113 and name HN )) (( resid 112 and name HN )) 2.55 0.85 2.57 peak 6106 weight 1.00000E+00 volume 3.32159E+06 ppm1 8.444 ppm2 8.159 !2
ASSI {1132} (( resid 113 and name HN )) (( resid 112 and name HB )) 3.159 1.359 1.359 peak 6117 weight 1.00000E+00 volume 4.89830E+05 ppm1 8.452 ppm2 4.959
ASSI {1133} (( resid 112 and name HA )) (( resid 94 and name HN )) 3.435 1.735 2.435 peak 8102 weight 1.00000E+00 volume 2.28769E+05 ppm1 8.366 ppm2 5.200 !1
ASSI {1134} (( resid 114 and name HN )) (( resid 112 and name HN )) 3.225 1.525 4.255 peak 8319 weight 1.00000E+00 volume 4.28337E+05 ppm1 8.339 ppm2 8.148 !2
ASSI {1135} (( resid 114 and name HN )) ( resid 112 and name HG2#) 3.328 1.628 4.358 peak 8351 weight 1.00000E+00 volume 9.68902E+05 ppm1 8.338 ppm2 1.499 !2
ASSI {1136} (( resid 96 and name HN )) (( resid 112 and name HA )) 3.003 1.204 1.204 peak 9496 weight 1.00000E+00 volume 7.60655E+05 ppm1 9.042 ppm2 5.187
ASSI {1137} ( resid 173 and name HE# ) (( resid 113 and name HN )) 3.489 1.689 1.689 peak 6109 weight 1.00000E+00 volume 4.16959E+05 ppm1 8.446 ppm2 7.280
ASSI {1138} (( resid 113 and name HG2 )) (( resid 113 and name HN )) 2.773 0.973 0.973 peak 6124 weight 1.00000E+00 volume 1.57660E+06 ppm1 8.447 ppm2 2.463
ASSI {1139} (( resid 113 and name HN )) ( resid 175 and name HD# ) 3.119 1.419 2.949 peak 6125 weight 1.00000E+00 volume 5.23599E+05 ppm1 8.453 ppm2 2.796 !3
ASSI {1140} (( resid 113 and name HB2 )) (( resid 113 and name HN )) 2.704 1.004 2.034 peak 6128 weight 1.00000E+00 volume 1.90099E+06 ppm1 8.446 ppm2 1.925 !2
ASSI {1141} (( resid 113 and name HN )) (( resid 175 and name HB2 )) 3.314 1.614 4.554 peak 6137 weight 1.00000E+00 volume 3.12203E+05 ppm1 8.447 ppm2 0.793 !2
ASSI {1142} ( resid 96 and name HG2#) (( resid 113 and name HN )) 3.939 2.139 2.139 peak 6138 weight 1.00000E+00 volume 2.67472E+05 ppm1 8.440 ppm2 -0.439
ASSI {1143} (( resid 114 and name HN )) (( resid 113 and name HN )) 2.792 1.092 1.732 peak 8318 weight 1.00000E+00 volume 1.45891E+06 ppm1 8.335 ppm2 8.463 !1
ASSI {1144} (( resid 114 and name HN )) (( resid 113 and name HA )) 2.46 0.6595 0.6595 peak 8333 weight 1.00000E+00 volume 4.69578E+06 ppm1 8.335 ppm2 4.742
ASSI {1145} (( resid 113 and name HG2 )) (( resid 114 and name HN )) 2.598 0.898 2.387 peak 8345 weight 1.00000E+00 volume 2.79813E+06 ppm1 8.337 ppm2 2.468 !2
ASSI {1146} (( resid 113 and name HN )) (( resid 114 and name HB1 )) 3.543 1.843 2.933 peak 8474 weight 1.00000E+00 volume 2.03234E+05 ppm1 8.454 ppm2 3.301 !1
ASSI {1147} (( resid 113 and name HN )) (( resid 96 and name HN )) 3.482 1.683 1.683 peak 9492 weight 1.00000E+00 volume 2.19682E+05 ppm1 9.034 ppm2 8.432
ASSI {1148} (( resid 113 and name HN )) (( resid 137 and name HH2 )) 2.989 1.289 2.189 peak 10185 weight 1.00000E+00 volume 7.91211E+05 ppm1 8.461 ppm2 6.910 !2
ASSI {1149} (( resid 174 and name HN )) (( resid 114 and name HA )) 3.429 1.629 1.629 peak 5674 weight 1.00000E+00 volume 2.45430E+05 ppm1 9.539 ppm2 4.797
ASSI {1150} (( resid 114 and name HN )) (( resid 115 and name HN )) 2.948 1.248 1.808 peak 8321 weight 1.00000E+00 volume 9.32870E+05 ppm1 8.336 ppm2 8.981 !1
ASSI {1151} (( resid 114 and name HN )) (( resid 137 and name HZ3 )) 3.373 1.673 6.473 peak 8322 weight 1.00000E+00 volume 2.82667E+05 ppm1 8.339 ppm2 7.316 !4
ASSI {1152} (( resid 114 and name HN )) (( resid 175 and name HE )) 2.783 1.083 2.813 peak 8327 weight 1.00000E+00 volume 1.50380E+06 ppm1 8.338 ppm2 6.744 !3
ASSI {1153} (( resid 114 and name HN )) (( resid 174 and name HA )) 3.004 1.304 3.204 peak 8331 weight 1.00000E+00 volume 7.88919E+05 ppm1 8.337 ppm2 5.261 !2
ASSI {1154} (( resid 114 and name HN )) (( resid 114 and name HA )) 2.657 0.857 0.857 peak 8334 weight 1.00000E+00 volume 2.18866E+06 ppm1 8.337 ppm2 4.787
ASSI {1155} (( resid 114 and name HN )) (( resid 116 and name HD2 )) 3.322 1.622 4.602 peak 8338 weight 1.00000E+00 volume 3.30053E+05 ppm1 8.338 ppm2 3.959 !3
ASSI {1156} (( resid 114 and name HN )) (( resid 114 and name HB1 )) 2.681 0.8815 0.8815 peak 8341 weight 1.00000E+00 volume 2.13002E+06 ppm1 8.336 ppm2 3.314
ASSI {1157} (( resid 114 and name HN )) (( resid 114 and name HB2 )) 2.577 0.877 1.247 peak 8343 weight 1.00000E+00 volume 3.00120E+06 ppm1 8.335 ppm2 2.534 !1
ASSI {1158} (( resid 114 and name HN )) (( resid 174 and name HB2 )) 2.979 1.279 2.989 peak 8350 weight 1.00000E+00 volume 8.55763E+05 ppm1 8.341 ppm2 1.653 !2
ASSI {1159} (( resid 114 and name HN )) ( resid 96 and name HG2#) 3.921 2.221 3.651 peak 8360 weight 1.00000E+00 volume 2.64295E+05 ppm1 8.343 ppm2 -0.447 !2
ASSI {1160} (( resid 117 and name HN )) (( resid 114 and name HB1 )) 3.338 1.638 6.388 peak 9293 weight 1.00000E+00 volume 3.13411E+05 ppm1 7.173 ppm2 3.310 !4
ASSI {1161} (( resid 115 and name HB2 )) (( resid 173 and name HN )) 2.973 1.173 1.173 peak 6530 weight 1.00000E+00 volume 8.49964E+05 ppm1 8.936 ppm2 2.352
ASSI {1162} (( resid 121 and name HE22)) (( resid 115 and name HA )) 3.348 1.547 1.547 peak 6776 weight 1.00000E+00 volume 2.98020E+05 ppm1 6.797 ppm2 4.925
ASSI {1163} (( resid 121 and name HE21)) (( resid 115 and name HA )) 3.362 1.562 1.562 peak 6777 weight 1.00000E+00 volume 2.98252E+05 ppm1 7.052 ppm2 4.933
ASSI {1164} (( resid 121 and name HN )) (( resid 115 and name HA )) 3.352 1.652 4.432 peak 7010 weight 1.00000E+00 volume 3.15134E+05 ppm1 7.283 ppm2 4.939 !3
ASSI {1165} (( resid 173 and name HN )) (( resid 116 and name HA )) 2.952 1.152 1.152 peak 6522 weight 1.00000E+00 volume 8.94711E+05 ppm1 8.936 ppm2 3.932
ASSI {1166} (( resid 119 and name HN )) (( resid 116 and name HD1 )) 3.421 1.721 5.981 peak 7846 weight 1.00000E+00 volume 2.42900E+05 ppm1 8.956 ppm2 3.486 !2
ASSI {1167} (( resid 145 and name HN )) (( resid 116 and name HA )) 3.11 1.31 1.31 peak 8667 weight 1.00000E+00 volume 5.79111E+05 ppm1 7.879 ppm2 3.934
ASSI {1168} (( resid 145 and name HN )) (( resid 116 and name HD1 )) 3.326 1.626 4.126 peak 8673 weight 1.00000E+00 volume 3.28060E+05 ppm1 7.883 ppm2 3.468 !3
ASSI {1169} (( resid 172 and name HN )) (( resid 116 and name HA )) 3.245 1.545 2.535 peak 8824 weight 1.00000E+00 volume 3.82939E+05 ppm1 8.360 ppm2 3.933 !1
ASSI {1170} (( resid 117 and name HN )) (( resid 116 and name HD1 )) 2.557 0.857 1.556 peak 9290 weight 1.00000E+00 volume 3.25361E+06 ppm1 7.178 ppm2 3.458 !1
ASSI {1171} (( resid 173 and name HN )) ( resid 116 and name HB# ) 3.241 1.541 2.481 peak 10344 weight 1.00000E+00 volume 3.81570E+05 ppm1 8.937 ppm2 1.919 !1
ASSI {1172} (( resid 173 and name HN )) (( resid 116 and name HG2 )) 3.159 1.459 3.529 peak 12053 weight 1.00000E+00 volume 5.03428E+05 ppm1 8.932 ppm2 2.040 !2
ASSI {1173} (( resid 173 and name HN )) (( resid 117 and name HN )) 3.122 1.422 2.722 peak 6507 weight 1.00000E+00 volume 5.56128E+05 ppm1 8.941 ppm2 7.164 !2
ASSI {1174} (( resid 173 and name HN )) (( resid 117 and name HA )) 3.12 1.42 2.98 peak 6516 weight 1.00000E+00 volume 5.58911E+05 ppm1 8.939 ppm2 4.915 !2
ASSI {1175} (( resid 121 and name HN )) (( resid 117 and name HB2 )) 3.091 1.291 1.291 peak 7018 weight 1.00000E+00 volume 5.95210E+05 ppm1 7.287 ppm2 3.518
ASSI {1176} (( resid 118 and name HN )) (( resid 117 and name HA )) 2.845 1.045 1.045 peak 7198 weight 1.00000E+00 volume 1.24187E+06 ppm1 8.680 ppm2 4.909
ASSI {1177} (( resid 120 and name HN )) (( resid 117 and name HA )) 3.363 1.563 1.563 peak 8042 weight 1.00000E+00 volume 2.96306E+05 ppm1 7.676 ppm2 4.928
ASSI {1178} (( resid 120 and name HN )) (( resid 117 and name HB2 )) 2.84 1.04 1.04 peak 8050 weight 1.00000E+00 volume 1.28533E+06 ppm1 7.673 ppm2 3.519
ASSI {1179} (( resid 145 and name HN )) (( resid 117 and name HA )) 3.423 1.723 3.073 peak 8665 weight 1.00000E+00 volume 2.50593E+05 ppm1 7.874 ppm2 4.895 !2
ASSI {1180} (( resid 172 and name HN )) (( resid 117 and name HN )) 3.362 1.662 3.272 peak 8806 weight 1.00000E+00 volume 2.86439E+05 ppm1 8.365 ppm2 7.174 !2
ASSI {1181} (( resid 121 and name HN )) (( resid 117 and name HN )) 2.892 1.192 2.292 peak 9267 weight 1.00000E+00 volume 1.05810E+06 ppm1 7.177 ppm2 7.288 !2
ASSI {1182} (( resid 118 and name HN )) (( resid 117 and name HN )) 2.903 1.203 1.613 peak 9273 weight 1.00000E+00 volume 1.08319E+06 ppm1 7.175 ppm2 8.679 !1
ASSI {1183} (( resid 144 and name HN )) (( resid 117 and name HN )) 3.264 1.464 1.464 peak 9274 weight 1.00000E+00 volume 4.14543E+05 ppm1 7.175 ppm2 9.677
ASSI {1184} ( resid 145 and name HD# ) (( resid 117 and name HN )) 3.364 1.664 2.073 peak 9275 weight 1.00000E+00 volume 6.02596E+05 ppm1 7.177 ppm2 6.718 !1
OR {1184} ( resid 145 and name HE# ) (( resid 117 and name HN ))
ASSI {1185} (( resid 117 and name HN )) (( resid 172 and name HA )) 3.256 1.556 3.366 peak 9283 weight 1.00000E+00 volume 4.11559E+05 ppm1 7.172 ppm2 4.561 !2
ASSI {1186} (( resid 119 and name HA )) (( resid 117 and name HN )) 3.07 1.37 4.78 peak 9285 weight 1.00000E+00 volume 6.52856E+05 ppm1 7.174 ppm2 4.244 !2
ASSI {1187} (( resid 121 and name HA )) (( resid 117 and name HN )) 2.858 1.158 4.408 peak 9288 weight 1.00000E+00 volume 1.19257E+06 ppm1 7.177 ppm2 3.856 !4
ASSI {1188} (( resid 117 and name HN )) (( resid 143 and name HD1 )) 3.151 1.451 6.82 peak 9292 weight 1.00000E+00 volume 5.28480E+05 ppm1 7.176 ppm2 3.623 !4
ASSI {1189} (( resid 144 and name HA )) (( resid 117 and name HN )) 3.206 1.506 2.216 peak 9294 weight 1.00000E+00 volume 4.71472E+05 ppm1 7.177 ppm2 3.163 !1
ASSI {1190} (( resid 117 and name HN )) (( resid 120 and name HB1 )) 2.578 0.878 3.968 peak 9302 weight 1.00000E+00 volume 2.97220E+06 ppm1 7.178 ppm2 1.840 !3
ASSI {1191} (( resid 117 and name HN )) (( resid 121 and name HG1 )) 3.28 1.58 2.6 peak 9306 weight 1.00000E+00 volume 3.59983E+05 ppm1 7.175 ppm2 1.165 !2
ASSI {1192} (( resid 117 and name HN )) (( resid 121 and name HB1 )) 3.09 1.39 2.459 peak 9308 weight 1.00000E+00 volume 6.32377E+05 ppm1 7.173 ppm2 0.880 !2
ASSI {1193} ( resid 118 and name HD1#) (( resid 117 and name HN )) 3.84 2.14 3.67 peak 9310 weight 1.00000E+00 volume 3.33838E+05 ppm1 7.178 ppm2 0.637 !2
ASSI {1194} (( resid 170 and name HN )) ( resid 118 and name HD1#) 3.861 2.061 2.061 peak 5652 weight 1.00000E+00 volume 2.81168E+05 ppm1 7.293 ppm2 0.662
ASSI {1195} (( resid 122 and name HN )) ( resid 118 and name HD1#) 3.885 2.085 2.085 peak 5820 weight 1.00000E+00 volume 2.90727E+05 ppm1 7.824 ppm2 0.634
ASSI {1196} (( resid 127 and name HN )) ( resid 118 and name HD1#) 3.84 2.04 2.04 peak 5974 weight 1.00000E+00 volume 3.00224E+05 ppm1 8.132 ppm2 0.649
ASSI {1197} ( resid 118 and name HG2#) (( resid 123 and name HN )) 3.475 1.675 1.675 peak 6275 weight 1.00000E+00 volume 7.00130E+05 ppm1 7.493 ppm2 1.013
ASSI {1198} (( resid 123 and name HN )) ( resid 118 and name HD1#) 3.886 2.186 3.146 peak 6278 weight 1.00000E+00 volume 2.73860E+05 ppm1 7.501 ppm2 0.663 !1
ASSI {1199} (( resid 173 and name HN )) ( resid 118 and name HD1#) 3.552 1.752 1.752 peak 6540 weight 1.00000E+00 volume 5.71076E+05 ppm1 8.938 ppm2 0.645
ASSI {1200} ( resid 118 and name HD1#) (( resid 126 and name HN )) 3.393 1.693 2.593 peak 6569 weight 1.00000E+00 volume 8.58133E+05 ppm1 7.612 ppm2 0.643 !1
ASSI {1201} (( resid 118 and name HN )) (( resid 121 and name HN )) 3.495 1.696 1.696 peak 7001 weight 1.00000E+00 volume 2.16609E+05 ppm1 7.274 ppm2 8.666
ASSI {1202} ( resid 118 and name HG2#) (( resid 121 and name HN )) 3.371 1.671 2.031 peak 7036 weight 1.00000E+00 volume 9.34391E+05 ppm1 7.286 ppm2 1.009 !1
ASSI {1203} (( resid 118 and name HN )) (( resid 122 and name HN )) 3.447 1.747 2.267 peak 7192 weight 1.00000E+00 volume 2.61026E+05 ppm1 8.677 ppm2 7.851 !1
ASSI {1204} (( resid 118 and name HN )) (( resid 120 and name HN )) 3.188 1.388 1.388 peak 7193 weight 1.00000E+00 volume 4.77083E+05 ppm1 8.677 ppm2 7.679
ASSI {1205} (( resid 118 and name HN )) ( resid 172 and name HB# ) 3.31 1.51 1.51 peak 7202 weight 1.00000E+00 volume 3.82445E+05 ppm1 8.672 ppm2 4.202
ASSI {1206} (( resid 118 and name HN )) (( resid 118 and name HB )) 2.904 1.104 1.104 peak 7213 weight 1.00000E+00 volume 1.05053E+06 ppm1 8.679 ppm2 1.797
ASSI {1207} (( resid 118 and name HN )) ( resid 118 and name HD1#) 3.447 1.647 1.647 peak 7219 weight 1.00000E+00 volume 7.49019E+05 ppm1 8.680 ppm2 0.654
ASSI {1208} ( resid 118 and name HD1#) (( resid 119 and name HN )) 3.508 1.708 1.708 peak 7861 weight 1.00000E+00 volume 6.19927E+05 ppm1 8.964 ppm2 0.643
ASSI {1209} (( resid 125 and name HN )) ( resid 118 and name HD1#) 3.967 2.267 3.037 peak 8573 weight 1.00000E+00 volume 2.35928E+05 ppm1 8.871 ppm2 0.642 !1
ASSI {1210} (( resid 118 and name HN )) (( resid 172 and name HN )) 3.15 1.35 1.35 peak 8799 weight 1.00000E+00 volume 5.44952E+05 ppm1 8.354 ppm2 8.678
ASSI {1211} ( resid 118 and name HD1#) (( resid 172 and name HN )) 3.25 1.45 1.45 peak 8845 weight 1.00000E+00 volume 1.21603E+06 ppm1 8.357 ppm2 0.634
ASSI {1212} (( resid 118 and name HN )) (( resid 140 and name HN )) 3.511 1.811 4.391 peak 8849 weight 1.00000E+00 volume 2.00261E+05 ppm1 8.958 ppm2 8.695 !3
ASSI {1213} (( resid 118 and name HN )) (( resid 122 and name HB2 )) 3.367 1.667 3.147 peak 10585 weight 1.00000E+00 volume 3.20580E+05 ppm1 8.689 ppm2 2.774 !2
ASSI {1214} (( resid 171 and name HN )) (( resid 118 and name HN )) 3.306 1.606 3.956 peak 10730 weight 1.00000E+00 volume 3.38276E+05 ppm1 8.550 ppm2 8.666 !2
ASSI {1215} (( resid 119 and name HA )) (( resid 171 and name HE21)) 3.405 1.705 3.335 peak 5513 weight 1.00000E+00 volume 2.72209E+05 ppm1 7.704 ppm2 4.261 !1
ASSI {1216} (( resid 119 and name HA )) (( resid 171 and name HE22)) 3.239 1.539 3.249 peak 5514 weight 1.00000E+00 volume 4.14587E+05 ppm1 7.105 ppm2 4.254 !3
ASSI {1217} (( resid 119 and name HA )) (( resid 122 and name HN )) 3.031 1.231 1.231 peak 5802 weight 1.00000E+00 volume 7.10674E+05 ppm1 7.838 ppm2 4.257
ASSI {1218} (( resid 122 and name HN )) ( resid 119 and name HE# ) 3.293 1.593 2.534 peak 5813 weight 1.00000E+00 volume 5.27255E+05 ppm1 7.843 ppm2 1.933 !1
OR {1218} (( resid 122 and name HN )) (( resid 119 and name HB1 ))
ASSI {1219} (( resid 119 and name HA )) (( resid 123 and name HN )) 2.688 0.8875 0.8875 peak 6260 weight 1.00000E+00 volume 2.09060E+06 ppm1 7.494 ppm2 4.259
ASSI {1220} (( resid 126 and name HN )) (( resid 119 and name HG1 )) 3.33 1.63 4.69 peak 6559 weight 1.00000E+00 volume 3.21043E+05 ppm1 7.610 ppm2 2.667 !2
ASSI {1221} (( resid 126 and name HN )) (( resid 119 and name HB2 )) 2.65 0.95 3.56 peak 6560 weight 1.00000E+00 volume 2.29905E+06 ppm1 7.611 ppm2 2.093 !3
ASSI {1222} (( resid 126 and name HN )) ( resid 119 and name HE# ) 2.912 1.212 3.302 peak 6561 weight 1.00000E+00 volume 3.02458E+06 ppm1 7.609 ppm2 1.950 !2
ASSI {1223} (( resid 121 and name HN )) (( resid 119 and name HN )) 3.183 1.382 1.382 peak 7002 weight 1.00000E+00 volume 5.07189E+05 ppm1 7.290 ppm2 8.964
ASSI {1224} (( resid 121 and name HN )) (( resid 119 and name HG1 )) 3.371 1.671 3.111 peak 7023 weight 1.00000E+00 volume 2.76262E+05 ppm1 7.288 ppm2 2.665 !2
ASSI {1225} (( resid 172 and name HN )) (( resid 119 and name HN )) 3.447 1.747 2.377 peak 7827 weight 1.00000E+00 volume 2.40533E+05 ppm1 8.957 ppm2 8.352 !1
ASSI {1226} (( resid 122 and name HN )) (( resid 119 and name HN )) 3.352 1.552 1.552 peak 7828 weight 1.00000E+00 volume 2.94564E+05 ppm1 8.962 ppm2 7.822
ASSI {1227} (( resid 120 and name HN )) (( resid 119 and name HN )) 2.699 0.899 0.899 peak 7829 weight 1.00000E+00 volume 1.96563E+06 ppm1 8.966 ppm2 7.674
ASSI {1228} (( resid 123 and name HN )) (( resid 119 and name HN )) 3.258 1.558 2.978 peak 7830 weight 1.00000E+00 volume 3.77722E+05 ppm1 8.962 ppm2 7.509 !2
ASSI {1229} (( resid 171 and name HE22)) (( resid 119 and name HN )) 3.107 1.407 2.337 peak 7832 weight 1.00000E+00 volume 5.55008E+05 ppm1 8.963 ppm2 7.093 !1
ASSI {1230} (( resid 124 and name HN )) (( resid 119 and name HN )) 3.067 1.367 2.877 peak 7833 weight 1.00000E+00 volume 6.46050E+05 ppm1 8.964 ppm2 6.928 !2
ASSI {1231} (( resid 119 and name HA )) (( resid 119 and name HN )) 2.722 0.922 0.922 peak 7840 weight 1.00000E+00 volume 1.84061E+06 ppm1 8.962 ppm2 4.254
ASSI {1232} (( resid 119 and name HN )) (( resid 119 and name HG1 )) 2.841 1.141 1.701 peak 7849 weight 1.00000E+00 volume 1.27461E+06 ppm1 8.964 ppm2 2.651 !1
ASSI {1233} (( resid 119 and name HN )) (( resid 120 and name HG2 )) 3.125 1.425 3.955 peak 7851 weight 1.00000E+00 volume 5.66094E+05 ppm1 8.964 ppm2 2.233 !3
ASSI {1234} (( resid 119 and name HB2 )) (( resid 119 and name HN )) 2.588 0.7885 0.7885 peak 7852 weight 1.00000E+00 volume 2.92094E+06 ppm1 8.965 ppm2 2.108
ASSI {1235} (( resid 121 and name HB1 )) (( resid 119 and name HN )) 3.231 1.531 4.03 peak 7859 weight 1.00000E+00 volume 4.15272E+05 ppm1 8.966 ppm2 0.897 !4
ASSI {1236} (( resid 120 and name HN )) (( resid 119 and name HA )) 2.976 1.176 1.176 peak 8044 weight 1.00000E+00 volume 8.52705E+05 ppm1 7.675 ppm2 4.259
ASSI {1237} (( resid 120 and name HN )) (( resid 119 and name HG1 )) 3.032 1.332 1.742 peak 8053 weight 1.00000E+00 volume 7.40728E+05 ppm1 7.675 ppm2 2.667 !1
ASSI {1238} (( resid 120 and name HN )) (( resid 119 and name HB2 )) 2.776 1.076 1.826 peak 8058 weight 1.00000E+00 volume 1.54515E+06 ppm1 7.672 ppm2 2.092 !1
ASSI {1239} (( resid 119 and name HA )) (( resid 124 and name HN )) 2.561 0.761 0.761 peak 8196 weight 1.00000E+00 volume 3.19523E+06 ppm1 6.931 ppm2 4.256
ASSI {1240} (( resid 124 and name HN )) (( resid 119 and name HG1 )) 3.164 1.464 2.294 peak 8204 weight 1.00000E+00 volume 4.66153E+05 ppm1 6.926 ppm2 2.659 !1
ASSI {1241} (( resid 124 and name HN )) (( resid 119 and name HG2 )) 2.985 1.285 3.195 peak 8206 weight 1.00000E+00 volume 7.93052E+05 ppm1 6.931 ppm2 2.396 !2
ASSI {1242} (( resid 125 and name HN )) (( resid 119 and name HA )) 3.407 1.607 1.607 peak 8559 weight 1.00000E+00 volume 2.71988E+05 ppm1 8.878 ppm2 4.263
ASSI {1243} (( resid 123 and name HN )) (( resid 119 and name HB2 )) 3.16 1.46 2.99 peak 10257 weight 1.00000E+00 volume 4.90339E+05 ppm1 7.497 ppm2 2.091 !2
ASSI {1244} (( resid 122 and name HN )) (( resid 120 and name HG1 )) 3.238 1.538 3.728 peak 5811 weight 1.00000E+00 volume 4.05180E+05 ppm1 7.843 ppm2 2.258 !3
ASSI {1245} (( resid 122 and name HN )) (( resid 120 and name HB1 )) 3.2 1.5 2.521 peak 5816 weight 1.00000E+00 volume 4.42442E+05 ppm1 7.836 ppm2 1.836 !1
ASSI {1246} (( resid 121 and name HN )) (( resid 120 and name HG1 )) 2.905 1.205 1.625 peak 7025 weight 1.00000E+00 volume 1.00833E+06 ppm1 7.288 ppm2 2.256 !1
ASSI {1247} (( resid 120 and name HN )) (( resid 121 and name HN )) 2.633 0.833 0.833 peak 8036 weight 1.00000E+00 volume 2.53788E+06 ppm1 7.673 ppm2 7.283
ASSI {1248} (( resid 120 and name HN )) (( resid 124 and name HN )) 3.264 1.564 3.255 peak 8039 weight 1.00000E+00 volume 3.76483E+05 ppm1 7.673 ppm2 6.932 !2
ASSI {1249} (( resid 120 and name HN )) (( resid 123 and name HA )) 3.142 1.442 2.672 peak 8041 weight 1.00000E+00 volume 5.23757E+05 ppm1 7.675 ppm2 4.811 !2
ASSI {1250} (( resid 122 and name HB2 )) (( resid 120 and name HN )) 3.431 1.731 2.381 peak 8055 weight 1.00000E+00 volume 2.53186E+05 ppm1 7.668 ppm2 2.796 !1
ASSI {1251} (( resid 120 and name HN )) (( resid 120 and name HG1 )) 2.619 0.919 2.379 peak 8057 weight 1.00000E+00 volume 2.60427E+06 ppm1 7.674 ppm2 2.266 !2
ASSI {1252} (( resid 120 and name HN )) (( resid 120 and name HB1 )) 2.487 0.687 0.687 peak 8060 weight 1.00000E+00 volume 4.13673E+06 ppm1 7.673 ppm2 1.846
ASSI {1253} (( resid 120 and name HN )) (( resid 124 and name HB2 )) 3.136 1.436 3.356 peak 8061 weight 1.00000E+00 volume 5.18607E+05 ppm1 7.671 ppm2 1.709 !1
ASSI {1254} (( resid 120 and name HN )) (( resid 121 and name HG1 )) 3.49 1.69 1.69 peak 8063 weight 1.00000E+00 volume 2.25088E+05 ppm1 7.676 ppm2 1.184
ASSI {1255} (( resid 120 and name HN )) (( resid 121 and name HB1 )) 3.222 1.522 1.972 peak 8065 weight 1.00000E+00 volume 4.28580E+05 ppm1 7.676 ppm2 0.873 !1
ASSI {1256} (( resid 121 and name HE21)) (( resid 122 and name HN )) 3.264 1.564 2.245 peak 5797 weight 1.00000E+00 volume 3.96762E+05 ppm1 7.844 ppm2 7.040 !1
ASSI {1257} (( resid 121 and name HA )) (( resid 122 and name HN )) 2.859 1.059 1.059 peak 5804 weight 1.00000E+00 volume 1.18044E+06 ppm1 7.838 ppm2 3.856
ASSI {1258} (( resid 122 and name HN )) (( resid 121 and name HG1 )) 3.112 1.312 1.312 peak 5817 weight 1.00000E+00 volume 5.76352E+05 ppm1 7.830 ppm2 1.167
ASSI {1259} (( resid 122 and name HN )) (( resid 121 and name HB1 )) 2.8 1.1 1.5 peak 5819 weight 1.00000E+00 volume 1.42423E+06 ppm1 7.837 ppm2 0.883 !1
ASSI {1260} (( resid 123 and name HN )) (( resid 121 and name HB1 )) 3.13 1.43 2.81 peak 6276 weight 1.00000E+00 volume 5.57510E+05 ppm1 7.499 ppm2 0.890 !2
ASSI {1261} (( resid 121 and name HE21)) (( resid 122 and name HA )) 3.303 1.603 3.332 peak 6778 weight 1.00000E+00 volume 3.50528E+05 ppm1 7.047 ppm2 4.368 !2
ASSI {1262} (( resid 121 and name HE21)) (( resid 121 and name HA )) 3.232 1.532 2.822 peak 6781 weight 1.00000E+00 volume 4.01726E+05 ppm1 7.049 ppm2 3.862 !2
ASSI {1263} (( resid 121 and name HA )) (( resid 121 and name HE22)) 3.352 1.652 3.202 peak 6783 weight 1.00000E+00 volume 3.01449E+05 ppm1 6.803 ppm2 3.852 !2
ASSI {1264} (( resid 121 and name HN )) (( resid 123 and name HN )) 2.896 1.096 1.096 peak 6998 weight 1.00000E+00 volume 1.04661E+06 ppm1 7.288 ppm2 7.484
ASSI {1265} (( resid 121 and name HN )) (( resid 122 and name HN )) 2.627 0.827 0.827 peak 7000 weight 1.00000E+00 volume 2.56888E+06 ppm1 7.288 ppm2 7.830
ASSI {1266} (( resid 121 and name HE21)) (( resid 121 and name HN )) 3.259 1.559 2.309 peak 7003 weight 1.00000E+00 volume 3.96709E+05 ppm1 7.291 ppm2 7.046 !1
ASSI {1267} (( resid 121 and name HN )) (( resid 124 and name HN )) 3.088 1.388 2.528 peak 7004 weight 1.00000E+00 volume 6.54102E+05 ppm1 7.290 ppm2 6.929 !2
ASSI {1268} (( resid 121 and name HN )) (( resid 121 and name HE22)) 3.29 1.59 3.49 peak 7005 weight 1.00000E+00 volume 3.34371E+05 ppm1 7.290 ppm2 6.805 !2
ASSI {1269} (( resid 121 and name HN )) ( resid 122 and name HD# ) 3.628 1.828 1.828 peak 7006 weight 1.00000E+00 volume 3.15805E+05 ppm1 7.287 ppm2 6.580
ASSI {1270} (( resid 121 and name HN )) (( resid 123 and name HA )) 3.208 1.508 2.178 peak 7011 weight 1.00000E+00 volume 4.49259E+05 ppm1 7.287 ppm2 4.813 !1
ASSI {1271} (( resid 121 and name HN )) (( resid 122 and name HA )) 3.189 1.489 2.129 peak 7013 weight 1.00000E+00 volume 4.67489E+05 ppm1 7.286 ppm2 4.388 !1
ASSI {1272} (( resid 121 and name HN )) ( resid 172 and name HB# ) 3.306 1.606 3.766 peak 7014 weight 1.00000E+00 volume 3.45960E+05 ppm1 7.288 ppm2 4.215 !1
ASSI {1273} (( resid 122 and name HB2 )) (( resid 121 and name HN )) 3.381 1.581 1.581 peak 7021 weight 1.00000E+00 volume 2.74877E+05 ppm1 7.288 ppm2 2.793
ASSI {1274} (( resid 121 and name HN )) ( resid 124 and name HG# ) 3.517 1.817 3.677 peak 7022 weight 1.00000E+00 volume 1.99005E+05 ppm1 7.293 ppm2 2.575 !2
ASSI {1275} (( resid 122 and name HB1 )) (( resid 121 and name HN )) 3.125 1.425 3.225 peak 7024 weight 1.00000E+00 volume 5.53358E+05 ppm1 7.288 ppm2 2.381 !2
ASSI {1276} (( resid 121 and name HN )) (( resid 124 and name HB2 )) 3.276 1.576 3.616 peak 7030 weight 1.00000E+00 volume 3.67939E+05 ppm1 7.288 ppm2 1.711 !1
ASSI {1277} (( resid 121 and name HN )) (( resid 121 and name HB1 )) 2.535 0.735 0.735 peak 7037 weight 1.00000E+00 volume 3.59322E+06 ppm1 7.286 ppm2 0.882
ASSI {1278} (( resid 124 and name HN )) (( resid 121 and name HB1 )) 3.376 1.676 4.326 peak 8216 weight 1.00000E+00 volume 2.84710E+05 ppm1 6.921 ppm2 0.868 !3
ASSI {1279} (( resid 122 and name HN )) (( resid 122 and name HZ )) 3.364 1.664 3.153 peak 5796 weight 1.00000E+00 volume 2.98919E+05 ppm1 7.844 ppm2 7.155 !1
ASSI {1280} (( resid 122 and name HB2 )) (( resid 122 and name HN )) 2.917 1.117 1.117 peak 5806 weight 1.00000E+00 volume 1.00666E+06 ppm1 7.842 ppm2 2.796
ASSI {1281} (( resid 122 and name HN )) ( resid 124 and name HG# ) 3.476 1.676 1.676 peak 5808 weight 1.00000E+00 volume 2.26605E+05 ppm1 7.830 ppm2 2.578
ASSI {1282} (( resid 122 and name HN )) ( resid 127 and name HD1#) 3.881 2.181 2.501 peak 5821 weight 1.00000E+00 volume 2.90291E+05 ppm1 7.823 ppm2 0.358 !1
ASSI {1283} (( resid 123 and name HN )) (( resid 122 and name HN )) 2.533 0.7325 0.7325 peak 6250 weight 1.00000E+00 volume 3.60727E+06 ppm1 7.496 ppm2 7.833
ASSI {1284} ( resid 122 and name HD# ) (( resid 123 and name HN )) 3.564 1.764 1.764 peak 6254 weight 1.00000E+00 volume 3.75256E+05 ppm1 7.495 ppm2 6.594
ASSI {1285} (( resid 122 and name HB2 )) (( resid 123 and name HN )) 3.099 1.3 1.3 peak 6266 weight 1.00000E+00 volume 6.01718E+05 ppm1 7.491 ppm2 2.783
ASSI {1286} (( resid 122 and name HB1 )) (( resid 123 and name HN )) 2.893 1.193 1.633 peak 6268 weight 1.00000E+00 volume 1.10721E+06 ppm1 7.494 ppm2 2.377 !1
ASSI {1287} (( resid 122 and name HN )) (( resid 124 and name HN )) 3.015 1.215 1.215 peak 8187 weight 1.00000E+00 volume 7.48358E+05 ppm1 6.932 ppm2 7.836
ASSI {1288} (( resid 122 and name HB2 )) (( resid 124 and name HN )) 3.233 1.433 1.433 peak 8203 weight 1.00000E+00 volume 4.08909E+05 ppm1 6.931 ppm2 2.785
ASSI {1289} (( resid 123 and name HN )) ( resid 123 and name HB# ) 2.557 0.757 0.757 peak 6264 weight 1.00000E+00 volume 3.30086E+06 ppm1 7.497 ppm2 3.465
ASSI {1290} (( resid 123 and name HN )) (( resid 124 and name HN )) 2.667 0.867 0.867 peak 8184 weight 1.00000E+00 volume 2.35498E+06 ppm1 6.925 ppm2 7.493
ASSI {1291} (( resid 124 and name HN )) ( resid 123 and name HB# ) 2.833 1.033 1.033 peak 8201 weight 1.00000E+00 volume 1.28521E+06 ppm1 6.933 ppm2 3.462
ASSI {1292} (( resid 127 and name HN )) (( resid 124 and name HA )) 3.339 1.639 3.469 peak 5959 weight 1.00000E+00 volume 2.91451E+05 ppm1 8.132 ppm2 4.814 !2
ASSI {1293} (( resid 129 and name HN )) ( resid 124 and name HE# ) 3.513 1.712 1.712 peak 6224 weight 1.00000E+00 volume 6.34888E+05 ppm1 8.019 ppm2 2.017
ASSI {1294} (( resid 124 and name HN )) (( resid 126 and name HN )) 3.127 1.427 2.726 peak 6549 weight 1.00000E+00 volume 5.48667E+05 ppm1 7.612 ppm2 6.933 !2
ASSI {1295} (( resid 126 and name HN )) (( resid 124 and name HA )) 2.645 0.945 1.385 peak 6551 weight 1.00000E+00 volume 2.40506E+06 ppm1 7.611 ppm2 4.793 !1
ASSI {1296} (( resid 125 and name HN )) (( resid 124 and name HN )) 3.09 1.39 1.699 peak 8188 weight 1.00000E+00 volume 5.85967E+05 ppm1 6.926 ppm2 8.876 !1
ASSI {1297} (( resid 124 and name HN )) (( resid 126 and name HA )) 3.293 1.593 4.564 peak 8194 weight 1.00000E+00 volume 3.40650E+05 ppm1 6.928 ppm2 4.923 !2
ASSI {1298} (( resid 124 and name HN )) (( resid 124 and name HG1 )) 2.796 0.9955 0.9955 peak 8205 weight 1.00000E+00 volume 1.45038E+06 ppm1 6.931 ppm2 2.557
ASSI {1299} (( resid 124 and name HN )) (( resid 125 and name HB2 )) 3.185 1.485 4.175 peak 8212 weight 1.00000E+00 volume 4.52732E+05 ppm1 6.935 ppm2 1.828 !2
ASSI {1300} (( resid 125 and name HN )) (( resid 124 and name HA )) 2.474 0.6745 0.6745 peak 8555 weight 1.00000E+00 volume 4.40212E+06 ppm1 8.876 ppm2 4.793
ASSI {1301} (( resid 125 and name HN )) (( resid 124 and name HG1 )) 2.843 1.143 2.573 peak 8562 weight 1.00000E+00 volume 1.23089E+06 ppm1 8.874 ppm2 2.557 !2
ASSI {1302} (( resid 124 and name HB1 )) (( resid 124 and name HN )) 2.89 1.09 1.09 peak 10941 weight 1.00000E+00 volume 1.05324E+06 ppm1 6.929 ppm2 2.182
ASSI {1303} (( resid 171 and name HE22)) (( resid 125 and name HA )) 2.862 1.062 1.062 peak 5359 weight 1.00000E+00 volume 1.18310E+06 ppm1 7.106 ppm2 4.389
ASSI {1304} (( resid 127 and name HN )) (( resid 125 and name HA )) 2.942 1.242 3.692 peak 5962 weight 1.00000E+00 volume 8.97154E+05 ppm1 8.128 ppm2 4.393 !3
ASSI {1305} (( resid 125 and name HN )) (( resid 126 and name HN )) 2.361 0.5605 0.5605 peak 6546 weight 1.00000E+00 volume 7.11390E+06 ppm1 7.610 ppm2 8.873
ASSI {1306} (( resid 126 and name HN )) (( resid 125 and name HA )) 2.645 0.8455 0.8455 peak 6553 weight 1.00000E+00 volume 2.45736E+06 ppm1 7.610 ppm2 4.387
ASSI {1307} ( resid 125 and name HD# ) (( resid 126 and name HN )) 3.14 1.34 1.34 peak 6554 weight 1.00000E+00 volume 5.12054E+05 ppm1 7.616 ppm2 3.234
ASSI {1308} (( resid 126 and name HN )) (( resid 125 and name HB2 )) 2.619 0.919 1.558 peak 6562 weight 1.00000E+00 volume 2.64034E+06 ppm1 7.610 ppm2 1.846 !1
ASSI {1309} (( resid 125 and name HN )) (( resid 170 and name HN )) 3.336 1.636 3.796 peak 8550 weight 1.00000E+00 volume 3.13968E+05 ppm1 8.875 ppm2 7.281 !2
ASSI {1310} (( resid 125 and name HN )) (( resid 126 and name HA )) 3.072 1.372 2.482 peak 8557 weight 1.00000E+00 volume 6.52562E+05 ppm1 8.873 ppm2 4.920 !2
ASSI {1311} (( resid 125 and name HN )) (( resid 125 and name HA )) 2.756 0.9565 0.9565 peak 8558 weight 1.00000E+00 volume 1.61408E+06 ppm1 8.876 ppm2 4.389
ASSI {1312} (( resid 125 and name HN )) ( resid 125 and name HD# ) 3.084 1.284 1.284 peak 8560 weight 1.00000E+00 volume 6.13814E+05 ppm1 8.873 ppm2 3.233
ASSI {1313} (( resid 125 and name HN )) (( resid 125 and name HB2 )) 2.613 0.8135 0.8135 peak 8568 weight 1.00000E+00 volume 2.66646E+06 ppm1 8.876 ppm2 1.837
ASSI {1314} (( resid 170 and name HN )) (( resid 126 and name HA )) 2.822 1.022 1.022 peak 5631 weight 1.00000E+00 volume 1.32308E+06 ppm1 7.294 ppm2 4.913
ASSI {1315} (( resid 170 and name HN )) (( resid 126 and name HB1 )) 3.024 1.324 1.714 peak 5642 weight 1.00000E+00 volume 7.33197E+05 ppm1 7.296 ppm2 1.977 !1
ASSI {1316} (( resid 127 and name HN )) (( resid 126 and name HA )) 2.679 0.879 0.879 peak 5957 weight 1.00000E+00 volume 2.11898E+06 ppm1 8.128 ppm2 4.915
ASSI {1317} (( resid 127 and name HN )) (( resid 126 and name HB1 )) 2.855 1.055 1.055 peak 5965 weight 1.00000E+00 volume 1.19040E+06 ppm1 8.131 ppm2 1.980
ASSI {1318} (( resid 129 and name HN )) (( resid 126 and name HA )) 3.489 1.789 4.388 peak 6213 weight 1.00000E+00 volume 2.03795E+05 ppm1 8.020 ppm2 4.915 !3
ASSI {1319} (( resid 127 and name HN )) (( resid 126 and name HN )) 2.97 1.17 1.17 peak 6543 weight 1.00000E+00 volume 8.61923E+05 ppm1 7.610 ppm2 8.118
ASSI {1320} (( resid 126 and name HN )) (( resid 128 and name HE1 )) 3.428 1.628 1.628 peak 6544 weight 1.00000E+00 volume 2.58885E+05 ppm1 7.607 ppm2 8.548
ASSI {1321} (( resid 170 and name HN )) (( resid 126 and name HN )) 2.965 1.265 2.595 peak 6547 weight 1.00000E+00 volume 8.64212E+05 ppm1 7.608 ppm2 7.280 !1
ASSI {1322} (( resid 126 and name HN )) (( resid 126 and name HA )) 2.705 0.905 0.905 peak 6550 weight 1.00000E+00 volume 1.98885E+06 ppm1 7.609 ppm2 4.919
ASSI {1323} (( resid 126 and name HN )) (( resid 127 and name HB )) 3.16 1.46 3.91 peak 6565 weight 1.00000E+00 volume 4.94395E+05 ppm1 7.611 ppm2 1.489 !3
ASSI {1324} (( resid 127 and name HG11)) (( resid 126 and name HN )) 3.358 1.658 3.958 peak 6570 weight 1.00000E+00 volume 2.85166E+05 ppm1 7.617 ppm2 0.851 !2
ASSI {1325} (( resid 126 and name HN )) ( resid 127 and name HD1#) 3.902 2.102 2.102 peak 6571 weight 1.00000E+00 volume 2.71621E+05 ppm1 7.613 ppm2 0.350
ASSI {1326} ( resid 126 and name HG# ) (( resid 169 and name HN )) 3.006 1.306 2.776 peak 7351 weight 1.00000E+00 volume 7.57048E+05 ppm1 7.469 ppm2 2.209 !2
ASSI {1327} (( resid 169 and name HN )) (( resid 126 and name HB1 )) 3.512 1.712 1.712 peak 7353 weight 1.00000E+00 volume 2.15472E+05 ppm1 7.463 ppm2 1.974
ASSI {1328} (( resid 127 and name HN )) (( resid 170 and name HN )) 3.014 1.215 1.215 peak 5628 weight 1.00000E+00 volume 7.71515E+05 ppm1 7.292 ppm2 8.126
ASSI {1329} (( resid 170 and name HN )) ( resid 127 and name HD1#) 3.832 2.032 2.032 peak 5653 weight 1.00000E+00 volume 3.24949E+05 ppm1 7.291 ppm2 0.348
ASSI {1330} (( resid 170 and name HB )) (( resid 127 and name HN )) 2.859 1.159 2.418 peak 5969 weight 1.00000E+00 volume 1.16813E+06 ppm1 8.128 ppm2 1.630 !2
ASSI {1331} ( resid 170 and name HG2#) (( resid 127 and name HN )) 3.329 1.629 2.059 peak 5972 weight 1.00000E+00 volume 9.76928E+05 ppm1 8.129 ppm2 0.795 !1
ASSI {1332} (( resid 127 and name HN )) (( resid 127 and name HG11)) 2.968 1.168 1.168 peak 5973 weight 1.00000E+00 volume 8.58448E+05 ppm1 8.131 ppm2 0.843
ASSI {1333} ( resid 170 and name HG1#) (( resid 127 and name HN )) 3.556 1.756 1.756 peak 5975 weight 1.00000E+00 volume 6.13134E+05 ppm1 8.129 ppm2 0.469
ASSI {1334} (( resid 127 and name HN )) ( resid 127 and name HD1#) 3.411 1.611 1.611 peak 5976 weight 1.00000E+00 volume 8.13110E+05 ppm1 8.129 ppm2 0.344
ASSI {1335} (( resid 129 and name HN )) (( resid 127 and name HN )) 2.862 1.162 3.592 peak 6194 weight 1.00000E+00 volume 1.11630E+06 ppm1 8.021 ppm2 8.106 !3
ASSI {1336} (( resid 129 and name HN )) (( resid 127 and name HA )) 2.745 0.945 0.945 peak 6214 weight 1.00000E+00 volume 1.71976E+06 ppm1 8.019 ppm2 4.405
ASSI {1337} (( resid 129 and name HN )) ( resid 127 and name HD1#) 3.497 1.797 2.427 peak 6234 weight 1.00000E+00 volume 6.42420E+05 ppm1 8.022 ppm2 0.348 !1
ASSI {1338} (( resid 99 and name HN )) (( resid 127 and name HA )) 3.176 1.476 1.976 peak 7305 weight 1.00000E+00 volume 4.61677E+05 ppm1 8.083 ppm2 4.406 !1
ASSI {1339} (( resid 171 and name HN )) ( resid 127 and name HD1#) 3.946 2.146 2.146 peak 7651 weight 1.00000E+00 volume 2.47722E+05 ppm1 8.542 ppm2 0.348
ASSI {1340} (( resid 172 and name HN )) ( resid 127 and name HD1#) 3.506 1.806 4.126 peak 8847 weight 1.00000E+00 volume 6.45322E+05 ppm1 8.358 ppm2 0.345 !2
ASSI {1341} (( resid 129 and name HN )) (( resid 128 and name HB1 )) 2.874 1.074 1.074 peak 6220 weight 1.00000E+00 volume 1.12690E+06 ppm1 8.020 ppm2 3.148
ASSI {1342} (( resid 128 and name HB1 )) (( resid 99 and name HN )) 3.299 1.599 3.949 peak 7309 weight 1.00000E+00 volume 3.35187E+05 ppm1 8.080 ppm2 3.132 !1
ASSI {1343} (( resid 128 and name HA )) (( resid 162 and name HN )) 3.176 1.476 3.707 peak 9387 weight 1.00000E+00 volume 4.86855E+05 ppm1 8.155 ppm2 4.729 !2
ASSI {1344} (( resid 129 and name HB1 )) (( resid 130 and name HN )) 3.423 1.623 1.623 peak 5581 weight 1.00000E+00 volume 2.41364E+05 ppm1 9.960 ppm2 4.504
ASSI {1345} (( resid 129 and name HB2 )) (( resid 130 and name HN )) 3.361 1.561 1.561 peak 5582 weight 1.00000E+00 volume 2.90778E+05 ppm1 9.949 ppm2 4.285
ASSI {1346} (( resid 129 and name HN )) (( resid 130 and name HN )) 3.288 1.488 1.488 peak 6198 weight 1.00000E+00 volume 3.67141E+05 ppm1 8.019 ppm2 9.952
ASSI {1347} (( resid 129 and name HN )) (( resid 163 and name HE3 )) 3.088 1.388 4.538 peak 6201 weight 1.00000E+00 volume 6.11693E+05 ppm1 8.016 ppm2 7.108 !3
ASSI {1348} (( resid 129 and name HN )) ( resid 99 and name HE# ) 3.553 1.853 3.993 peak 6205 weight 1.00000E+00 volume 3.72085E+05 ppm1 8.013 ppm2 6.388 !1
ASSI {1349} (( resid 129 and name HN )) (( resid 130 and name HA )) 3.413 1.614 1.614 peak 6206 weight 1.00000E+00 volume 3.23164E+05 ppm1 8.009 ppm2 5.800
ASSI {1350} (( resid 129 and name HN )) (( resid 99 and name HA )) 3.312 1.612 2.292 peak 6208 weight 1.00000E+00 volume 3.57638E+05 ppm1 8.016 ppm2 5.482 !1
ASSI {1351} (( resid 129 and name HN )) (( resid 129 and name HA )) 2.808 1.008 1.008 peak 6212 weight 1.00000E+00 volume 1.41015E+06 ppm1 8.018 ppm2 4.635
ASSI {1352} (( resid 129 and name HB2 )) (( resid 129 and name HN )) 3.067 1.267 1.267 peak 6215 weight 1.00000E+00 volume 6.32722E+05 ppm1 8.020 ppm2 4.289
ASSI {1353} (( resid 129 and name HN )) (( resid 130 and name HB2 )) 3.46 1.659 1.659 peak 6222 weight 1.00000E+00 volume 2.44659E+05 ppm1 8.021 ppm2 2.811
ASSI {1354} (( resid 129 and name HN )) (( resid 168 and name HG1 )) 3.109 1.409 2.418 peak 6225 weight 1.00000E+00 volume 5.80879E+05 ppm1 8.018 ppm2 1.672 !1
OR {1354} (( resid 129 and name HN )) (( resid 168 and name HB1 ))
ASSI {1355} (( resid 129 and name HN )) ( resid 131 and name HG# ) 2.954 1.254 4.534 peak 6228 weight 1.00000E+00 volume 9.24377E+05 ppm1 8.017 ppm2 1.516 !2
ASSI {1356} (( resid 129 and name HN )) ( resid 170 and name HG2#) 3.654 1.954 4.904 peak 6232 weight 1.00000E+00 volume 4.75147E+05 ppm1 8.023 ppm2 0.782 !2
ASSI {1357} (( resid 129 and name HN )) (( resid 99 and name HN )) 2.796 0.9965 0.9965 peak 7282 weight 1.00000E+00 volume 1.29930E+06 ppm1 8.085 ppm2 8.010
ASSI {1358} (( resid 99 and name HN )) (( resid 129 and name HA )) 3.312 1.612 2.052 peak 7303 weight 1.00000E+00 volume 3.26558E+05 ppm1 8.084 ppm2 4.642 !1
ASSI {1359} (( resid 129 and name HA )) (( resid 157 and name HN )) 3.513 1.813 2.263 peak 9364 weight 1.00000E+00 volume 2.13433E+05 ppm1 8.166 ppm2 4.610 !1
ASSI {1360} (( resid 130 and name HN )) (( resid 163 and name HE3 )) 3.285 1.585 2.996 peak 5568 weight 1.00000E+00 volume 3.48704E+05 ppm1 9.954 ppm2 7.097 !2
ASSI {1361} (( resid 130 and name HN )) (( resid 98 and name HA )) 3.451 1.651 1.651 peak 5580 weight 1.00000E+00 volume 2.27546E+05 ppm1 9.958 ppm2 4.762
ASSI {1362} (( resid 130 and name HN )) (( resid 130 and name HB2 )) 3.662 1.862 1.862 peak 5587 weight 1.00000E+00 volume 1.41400E+05 ppm1 9.956 ppm2 2.820
ASSI {1363} (( resid 99 and name HN )) (( resid 130 and name HA )) 2.976 1.176 1.176 peak 7297 weight 1.00000E+00 volume 8.30163E+05 ppm1 8.081 ppm2 5.813
ASSI {1364} (( resid 99 and name HN )) (( resid 130 and name HB2 )) 3.189 1.389 1.389 peak 7310 weight 1.00000E+00 volume 4.48149E+05 ppm1 8.083 ppm2 2.811
ASSI {1365} (( resid 156 and name HN )) (( resid 131 and name HA )) 3.645 1.945 3.525 peak 5006 weight 1.00000E+00 volume 1.50791E+05 ppm1 7.972 ppm2 5.224 !3
ASSI {1366} (( resid 99 and name HN )) (( resid 131 and name HA )) 3.14 1.44 5.59 peak 7299 weight 1.00000E+00 volume 5.22049E+05 ppm1 8.083 ppm2 5.213 !3
ASSI {1367} ( resid 131 and name HD# ) (( resid 157 and name HN )) 3.388 1.688 2.358 peak 9373 weight 1.00000E+00 volume 2.73489E+05 ppm1 8.170 ppm2 1.691 !1
OR {1367} (( resid 131 and name HB2 )) (( resid 157 and name HN ))
ASSI {1368} (( resid 97 and name HN )) (( resid 131 and name HB1 )) 3.494 1.794 3.234 peak 9760 weight 1.00000E+00 volume 2.16116E+05 ppm1 8.863 ppm2 1.856 !2
ASSI {1369} (( resid 157 and name HN )) (( resid 131 and name HA )) 3.074 1.374 1.804 peak 11360 weight 1.00000E+00 volume 6.35752E+05 ppm1 8.173 ppm2 5.214 !1
ASSI {1370} (( resid 96 and name HN )) ( resid 133 and name HD# ) 3.67 1.97 2.4 peak 9507 weight 1.00000E+00 volume 4.31568E+05 ppm1 9.042 ppm2 0.744 !1
ASSI {1371} (( resid 134 and name HN )) (( resid 134 and name HA )) 3.168 1.368 1.368 peak 5295 weight 1.00000E+00 volume 4.85645E+05 ppm1 8.869 ppm2 4.609
ASSI {1372} (( resid 92 and name HN )) (( resid 134 and name HG2 )) 3.346 1.546 1.546 peak 6246 weight 1.00000E+00 volume 3.08554E+05 ppm1 8.057 ppm2 2.144
ASSI {1373} (( resid 93 and name HN )) (( resid 134 and name HA )) 3.449 1.749 5.439 peak 6466 weight 1.00000E+00 volume 2.45535E+05 ppm1 7.819 ppm2 4.621 !3
ASSI {1374} (( resid 93 and name HN )) (( resid 134 and name HG2 )) 3.101 1.401 1.821 peak 6474 weight 1.00000E+00 volume 5.32048E+05 ppm1 7.819 ppm2 2.151 !1
ASSI {1375} (( resid 134 and name HA )) (( resid 90 and name HN )) 3.12 1.42 3.561 peak 6652 weight 1.00000E+00 volume 5.70806E+05 ppm1 8.697 ppm2 4.629 !2
ASSI {1376} (( resid 90 and name HN )) (( resid 134 and name HG2 )) 3.351 1.651 3.15 peak 6662 weight 1.00000E+00 volume 3.09580E+05 ppm1 8.705 ppm2 2.142 !2
ASSI {1377} ( resid 136 and name HG1#) (( resid 176 and name HN )) 3.796 1.996 1.996 peak 5485 weight 1.00000E+00 volume 3.41474E+05 ppm1 7.880 ppm2 0.990
ASSI {1378} (( resid 87 and name HN )) (( resid 136 and name HA )) 3.328 1.628 3.648 peak 8169 weight 1.00000E+00 volume 3.24647E+05 ppm1 8.669 ppm2 4.778 !3
ASSI {1379} (( resid 176 and name HN )) (( resid 137 and name HA )) 3.073 1.273 1.273 peak 5236 weight 1.00000E+00 volume 6.57211E+05 ppm1 7.877 ppm2 5.326
ASSI {1380} (( resid 174 and name HN )) (( resid 137 and name HZ3 )) 3.22 1.52 5.96 peak 5658 weight 1.00000E+00 volume 4.30715E+05 ppm1 9.536 ppm2 7.328 !3
ASSI {1381} (( resid 174 and name HN )) (( resid 137 and name HH2 )) 3.163 1.463 3.123 peak 5662 weight 1.00000E+00 volume 5.08588E+05 ppm1 9.530 ppm2 6.921 !2
OR {1381} (( resid 174 and name HN )) (( resid 137 and name HD1 ))
ASSI {1382} (( resid 174 and name HN )) (( resid 137 and name HA )) 3.137 1.437 3.767 peak 5672 weight 1.00000E+00 volume 5.60076E+05 ppm1 9.543 ppm2 5.341 !3
ASSI {1383} (( resid 137 and name HB1 )) (( resid 152 and name HN )) 3.465 1.765 2.775 peak 6734 weight 1.00000E+00 volume 2.39644E+05 ppm1 9.317 ppm2 2.587 !2
ASSI {1384} (( resid 140 and name HN )) (( resid 137 and name HD1 )) 3.43 1.73 2.98 peak 8858 weight 1.00000E+00 volume 2.46154E+05 ppm1 8.965 ppm2 6.898 !2
ASSI {1385} (( resid 138 and name HN )) (( resid 137 and name HE3 )) 3.492 1.692 1.692 peak 9107 weight 1.00000E+00 volume 2.19664E+05 ppm1 9.448 ppm2 7.304
OR {1385} (( resid 138 and name HN )) (( resid 137 and name HZ3 ))
ASSI {1386} (( resid 175 and name HN )) (( resid 137 and name HH2 )) 3.302 1.602 2.332 peak 9472 weight 1.00000E+00 volume 3.21840E+05 ppm1 8.498 ppm2 6.892 !1
OR {1386} (( resid 175 and name HN )) (( resid 137 and name HD1 ))
ASSI {1387} (( resid 96 and name HN )) (( resid 137 and name HH2 )) 3.383 1.583 1.583 peak 9494 weight 1.00000E+00 volume 2.84429E+05 ppm1 9.040 ppm2 6.918
ASSI {1388} (( resid 97 and name HN )) (( resid 137 and name HZ2 )) 3.448 1.748 3.328 peak 9749 weight 1.00000E+00 volume 2.36886E+05 ppm1 8.868 ppm2 7.071 !1
ASSI {1389} (( resid 138 and name HN )) (( resid 176 and name HN )) 3.497 1.697 1.697 peak 5230 weight 1.00000E+00 volume 2.29923E+05 ppm1 7.872 ppm2 9.455
ASSI {1390} (( resid 138 and name HN )) (( resid 174 and name HN )) 3.046 1.346 1.786 peak 5654 weight 1.00000E+00 volume 6.28660E+05 ppm1 9.539 ppm2 9.434 !1
ASSI {1391} (( resid 174 and name HN )) ( resid 138 and name HG2#) 3.529 1.729 1.729 peak 5690 weight 1.00000E+00 volume 6.10600E+05 ppm1 9.541 ppm2 0.332
ASSI {1392} (( resid 139 and name HN )) (( resid 138 and name HN )) 3.612 1.812 1.812 peak 6872 weight 1.00000E+00 volume 1.70016E+05 ppm1 8.975 ppm2 9.445
ASSI {1393} (( resid 139 and name HN )) ( resid 138 and name HD1#) 3.355 1.655 2.015 peak 6892 weight 1.00000E+00 volume 8.91968E+05 ppm1 8.963 ppm2 0.776 !1
ASSI {1394} (( resid 139 and name HN )) ( resid 138 and name HG2#) 3.188 1.388 1.388 peak 6896 weight 1.00000E+00 volume 1.38947E+06 ppm1 8.964 ppm2 0.327
ASSI {1395} ( resid 138 and name HD1#) (( resid 61 and name HN )) 3.482 1.683 1.683 peak 8592 weight 1.00000E+00 volume 6.72373E+05 ppm1 8.185 ppm2 0.798
ASSI {1396} (( resid 146 and name HN )) ( resid 138 and name HG2#) 3.941 2.241 3.581 peak 8797 weight 1.00000E+00 volume 2.63382E+05 ppm1 6.134 ppm2 0.332 !2
ASSI {1397} (( resid 140 and name HN )) ( resid 138 and name HG2#) 3.612 1.812 1.812 peak 8886 weight 1.00000E+00 volume 5.01594E+05 ppm1 8.957 ppm2 0.338
ASSI {1398} (( resid 138 and name HN )) (( resid 174 and name HA )) 3.516 1.816 3.596 peak 9109 weight 1.00000E+00 volume 1.91915E+05 ppm1 9.449 ppm2 5.247 !2
ASSI {1399} (( resid 138 and name HN )) (( resid 138 and name HG12)) 3.261 1.461 1.461 peak 9117 weight 1.00000E+00 volume 3.73842E+05 ppm1 9.452 ppm2 1.501
ASSI {1400} (( resid 176 and name HG11)) (( resid 138 and name HN )) 3.448 1.648 1.648 peak 9118 weight 1.00000E+00 volume 2.37056E+05 ppm1 9.444 ppm2 1.384
ASSI {1401} (( resid 139 and name HA )) (( resid 141 and name HN )) 3.554 1.854 2.525 peak 5429 weight 1.00000E+00 volume 1.82072E+05 ppm1 9.250 ppm2 5.469 !1
ASSI {1402} (( resid 174 and name HN )) (( resid 139 and name HA )) 3.103 1.403 1.822 peak 5671 weight 1.00000E+00 volume 5.82076E+05 ppm1 9.539 ppm2 5.472 !1
ASSI {1403} (( resid 139 and name HN )) (( resid 150 and name HN )) 3.091 1.291 1.291 peak 6871 weight 1.00000E+00 volume 6.26416E+05 ppm1 8.972 ppm2 8.729
ASSI {1404} (( resid 139 and name HN )) ( resid 140 and name HD# ) 3.78 1.98 1.98 peak 6873 weight 1.00000E+00 volume 2.24201E+05 ppm1 8.962 ppm2 7.128
ASSI {1405} (( resid 139 and name HN )) (( resid 139 and name HA )) 3.452 1.652 1.652 peak 6877 weight 1.00000E+00 volume 2.41687E+05 ppm1 8.970 ppm2 5.473
ASSI {1406} (( resid 139 and name HN )) (( resid 150 and name HA )) 3.194 1.494 2.704 peak 6879 weight 1.00000E+00 volume 4.20944E+05 ppm1 8.971 ppm2 4.943 !2
ASSI {1407} (( resid 139 and name HN )) (( resid 139 and name HB1 )) 3.152 1.352 1.352 peak 6886 weight 1.00000E+00 volume 4.77394E+05 ppm1 8.967 ppm2 2.962
ASSI {1408} (( resid 149 and name HB1 )) (( resid 139 and name HN )) 3.165 1.465 1.865 peak 6889 weight 1.00000E+00 volume 4.54692E+05 ppm1 8.965 ppm2 1.564 !1
ASSI {1409} (( resid 142 and name HN )) (( resid 139 and name HB1 )) 3.364 1.664 3.893 peak 8139 weight 1.00000E+00 volume 2.95233E+05 ppm1 8.063 ppm2 2.960 !2
ASSI {1410} (( resid 139 and name HA )) (( resid 172 and name HN )) 3.264 1.564 3.514 peak 8813 weight 1.00000E+00 volume 3.74762E+05 ppm1 8.358 ppm2 5.474 !2
ASSI {1411} (( resid 139 and name HB1 )) (( resid 172 and name HN )) 3.433 1.733 3.993 peak 8830 weight 1.00000E+00 volume 2.39196E+05 ppm1 8.362 ppm2 2.961 !2
ASSI {1412} (( resid 140 and name HN )) (( resid 139 and name HZ )) 3.331 1.631 3.731 peak 8865 weight 1.00000E+00 volume 3.22826E+05 ppm1 8.961 ppm2 6.250 !1
ASSI {1413} (( resid 139 and name HA )) (( resid 140 and name HN )) 2.836 1.036 1.036 peak 8867 weight 1.00000E+00 volume 1.22992E+06 ppm1 8.959 ppm2 5.471
ASSI {1414} (( resid 139 and name HB1 )) (( resid 140 and name HN )) 3.087 1.287 1.287 peak 8875 weight 1.00000E+00 volume 6.40757E+05 ppm1 8.958 ppm2 2.966
ASSI {1415} (( resid 139 and name HB2 )) (( resid 140 and name HN )) 3.231 1.43 1.43 peak 8876 weight 1.00000E+00 volume 4.17525E+05 ppm1 8.961 ppm2 3.066
ASSI {1416} (( resid 150 and name HN )) ( resid 139 and name HE# ) 3.696 1.996 5.446 peak 9322 weight 1.00000E+00 volume 2.78425E+05 ppm1 8.743 ppm2 5.434 !3
ASSI {1417} (( resid 150 and name HN )) (( resid 139 and name HB1 )) 3.336 1.536 1.536 peak 9327 weight 1.00000E+00 volume 3.13536E+05 ppm1 8.741 ppm2 2.990
ASSI {1418} (( resid 141 and name HN )) ( resid 140 and name HE# ) 4.131 2.331 2.331 peak 4937 weight 1.00000E+00 volume 1.17554E+05 ppm1 9.245 ppm2 6.646
ASSI {1419} (( resid 141 and name HN )) ( resid 140 and name HD# ) 3.912 2.112 2.112 peak 5428 weight 1.00000E+00 volume 1.66338E+05 ppm1 9.245 ppm2 7.110
ASSI {1420} (( resid 144 and name HN )) (( resid 140 and name HB1 )) 3.379 1.679 2.409 peak 6345 weight 1.00000E+00 volume 2.74288E+05 ppm1 9.680 ppm2 3.594 !1
ASSI {1421} (( resid 171 and name HN )) (( resid 140 and name HB2 )) 3.471 1.771 3.521 peak 7638 weight 1.00000E+00 volume 2.51952E+05 ppm1 8.533 ppm2 3.311 !2
ASSI {1422} (( resid 142 and name HN )) ( resid 140 and name HD# ) 3.855 2.055 2.055 peak 8119 weight 1.00000E+00 volume 1.99183E+05 ppm1 8.068 ppm2 7.116
ASSI {1423} (( resid 142 and name HN )) (( resid 140 and name HA )) 3.142 1.342 1.342 peak 8129 weight 1.00000E+00 volume 5.19179E+05 ppm1 8.069 ppm2 5.765
ASSI {1424} (( resid 142 and name HN )) (( resid 140 and name HB2 )) 3.043 1.243 1.243 peak 8138 weight 1.00000E+00 volume 6.78496E+05 ppm1 8.070 ppm2 3.315
ASSI {1425} (( resid 145 and name HN )) (( resid 140 and name HB1 )) 3.208 1.408 1.408 peak 8672 weight 1.00000E+00 volume 4.73730E+05 ppm1 7.879 ppm2 3.590
ASSI {1426} (( resid 146 and name HN )) (( resid 140 and name HB1 )) 2.933 1.133 1.133 peak 8775 weight 1.00000E+00 volume 9.58352E+05 ppm1 6.139 ppm2 3.588
ASSI {1427} (( resid 146 and name HN )) (( resid 140 and name HB2 )) 2.972 1.172 1.172 peak 8779 weight 1.00000E+00 volume 8.40052E+05 ppm1 6.141 ppm2 3.321
ASSI {1428} (( resid 172 and name HN )) (( resid 140 and name HA )) 3.257 1.557 3.827 peak 8812 weight 1.00000E+00 volume 4.14080E+05 ppm1 8.357 ppm2 5.765 !3
ASSI {1429} (( resid 140 and name HB2 )) (( resid 172 and name HN )) 2.979 1.179 1.179 peak 8828 weight 1.00000E+00 volume 8.62812E+05 ppm1 8.356 ppm2 3.314
ASSI {1430} (( resid 141 and name HN )) (( resid 140 and name HN )) 3.579 1.779 1.779 peak 8850 weight 1.00000E+00 volume 1.67868E+05 ppm1 8.963 ppm2 9.242
ASSI {1431} (( resid 174 and name HN )) (( resid 140 and name HN )) 3.411 1.711 2.141 peak 8851 weight 1.00000E+00 volume 2.73041E+05 ppm1 8.962 ppm2 9.528 !1
ASSI {1432} (( resid 171 and name HN )) (( resid 140 and name HN )) 3.256 1.556 3.286 peak 8852 weight 1.00000E+00 volume 3.93432E+05 ppm1 8.957 ppm2 8.520 !2
ASSI {1433} (( resid 172 and name HN )) (( resid 140 and name HN )) 3.08 1.38 1.82 peak 8853 weight 1.00000E+00 volume 6.41667E+05 ppm1 8.953 ppm2 8.352 !1
ASSI {1434} (( resid 142 and name HN )) (( resid 140 and name HN )) 3.48 1.68 1.68 peak 8854 weight 1.00000E+00 volume 2.24741E+05 ppm1 8.952 ppm2 8.070
ASSI {1435} (( resid 140 and name HN )) ( resid 140 and name HE# ) 3.468 1.768 2.398 peak 8862 weight 1.00000E+00 volume 4.44674E+05 ppm1 8.954 ppm2 6.646 !1
ASSI {1436} (( resid 140 and name HN )) (( resid 173 and name HA )) 3.162 1.361 1.361 peak 8863 weight 1.00000E+00 volume 4.91469E+05 ppm1 8.960 ppm2 6.380
ASSI {1437} (( resid 146 and name HN )) (( resid 140 and name HN )) 2.967 1.267 4.627 peak 8864 weight 1.00000E+00 volume 8.57172E+05 ppm1 8.957 ppm2 6.135 !3
ASSI {1438} (( resid 140 and name HN )) (( resid 140 and name HA )) 3.115 1.315 1.315 peak 8866 weight 1.00000E+00 volume 5.77233E+05 ppm1 8.955 ppm2 5.760
ASSI {1439} (( resid 173 and name HB1 )) (( resid 140 and name HN )) 3.333 1.533 1.533 peak 8871 weight 1.00000E+00 volume 3.37206E+05 ppm1 8.966 ppm2 3.734
ASSI {1440} (( resid 173 and name HB2 )) (( resid 140 and name HN )) 3.2 1.4 1.4 peak 8873 weight 1.00000E+00 volume 4.40466E+05 ppm1 8.963 ppm2 3.508
ASSI {1441} (( resid 140 and name HB2 )) (( resid 140 and name HN )) 3.047 1.247 1.247 peak 8874 weight 1.00000E+00 volume 6.70195E+05 ppm1 8.960 ppm2 3.310
ASSI {1442} ( resid 142 and name HB# ) (( resid 140 and name HN )) 3.365 1.665 3.465 peak 8882 weight 1.00000E+00 volume 2.90089E+05 ppm1 8.957 ppm2 1.452 !1
ASSI {1443} ( resid 170 and name HG1#) (( resid 140 and name HN )) 3.181 1.481 1.931 peak 8885 weight 1.00000E+00 volume 1.44028E+06 ppm1 8.960 ppm2 0.472 !1
ASSI {1444} (( resid 174 and name HN )) ( resid 140 and name HD# ) 3.435 1.635 1.635 peak 10062 weight 1.00000E+00 volume 5.13948E+05 ppm1 9.537 ppm2 7.107
ASSI {1445} (( resid 172 and name HN )) ( resid 140 and name HE# ) 3.556 1.856 4.226 peak 11186 weight 1.00000E+00 volume 3.63823E+05 ppm1 8.355 ppm2 6.661 !1
ASSI {1446} (( resid 141 and name HB1 )) (( resid 141 and name HN )) 3.111 1.311 1.311 peak 4944 weight 1.00000E+00 volume 5.43044E+05 ppm1 9.239 ppm2 2.375
ASSI {1447} (( resid 148 and name HB2 )) (( resid 141 and name HN )) 3.72 1.92 1.92 peak 4946 weight 1.00000E+00 volume 1.32409E+05 ppm1 9.246 ppm2 1.669
ASSI {1448} (( resid 149 and name HB1 )) (( resid 141 and name HN )) 3.334 1.634 3.284 peak 4947 weight 1.00000E+00 volume 3.21499E+05 ppm1 9.250 ppm2 1.555 !2
ASSI {1449} (( resid 141 and name HB2 )) (( resid 170 and name HN )) 3.237 1.537 4.537 peak 5638 weight 1.00000E+00 volume 3.93352E+05 ppm1 7.292 ppm2 2.522 !3
ASSI {1450} (( resid 170 and name HN )) (( resid 141 and name HG1 )) 3.415 1.715 3.125 peak 5640 weight 1.00000E+00 volume 2.61649E+05 ppm1 7.290 ppm2 2.638 !2
ASSI {1451} (( resid 141 and name HG1 )) (( resid 148 and name HN )) 3.401 1.701 3.011 peak 6059 weight 1.00000E+00 volume 2.59604E+05 ppm1 8.603 ppm2 2.645 !2
ASSI {1452} (( resid 169 and name HN )) (( resid 141 and name HG1 )) 3.377 1.677 4.337 peak 7349 weight 1.00000E+00 volume 3.07463E+05 ppm1 7.463 ppm2 2.631 !3
ASSI {1453} (( resid 171 and name HN )) (( resid 141 and name HA )) 2.66 0.96 2.71 peak 7633 weight 1.00000E+00 volume 2.18036E+06 ppm1 8.542 ppm2 4.406 !2
ASSI {1454} (( resid 171 and name HN )) (( resid 141 and name HG1 )) 3.357 1.657 2.887 peak 7642 weight 1.00000E+00 volume 3.00653E+05 ppm1 8.540 ppm2 2.653 !2
ASSI {1455} (( resid 142 and name HN )) (( resid 141 and name HN )) 3.014 1.215 1.215 peak 8115 weight 1.00000E+00 volume 7.26410E+05 ppm1 8.071 ppm2 9.261
ASSI {1456} (( resid 142 and name HN )) (( resid 141 and name HA )) 2.979 1.179 1.179 peak 8134 weight 1.00000E+00 volume 8.11631E+05 ppm1 8.072 ppm2 4.418
ASSI {1457} (( resid 141 and name HB1 )) (( resid 142 and name HN )) 2.777 0.9775 0.9775 peak 8142 weight 1.00000E+00 volume 1.47193E+06 ppm1 8.069 ppm2 2.371
ASSI {1458} (( resid 172 and name HN )) (( resid 141 and name HA )) 2.716 1.016 3.326 peak 8821 weight 1.00000E+00 volume 1.88528E+06 ppm1 8.358 ppm2 4.413 !3
ASSI {1459} (( resid 141 and name HB1 )) (( resid 150 and name HN )) 3.295 1.595 4.494 peak 9329 weight 1.00000E+00 volume 3.38043E+05 ppm1 8.741 ppm2 2.363 !2
ASSI {1460} (( resid 150 and name HN )) (( resid 141 and name HG1 )) 3.522 1.822 5.982 peak 9330 weight 1.00000E+00 volume 1.93123E+05 ppm1 8.744 ppm2 2.638 !3
ASSI {1461} (( resid 148 and name HN )) (( resid 141 and name HA )) 3.261 1.561 3.461 peak 10166 weight 1.00000E+00 volume 3.91171E+05 ppm1 8.618 ppm2 4.420 !2
ASSI {1462} (( resid 142 and name HN )) (( resid 148 and name HN )) 3.527 1.728 1.728 peak 6052 weight 1.00000E+00 volume 1.98977E+05 ppm1 8.613 ppm2 8.061
ASSI {1463} ( resid 142 and name HD1#) (( resid 148 and name HN )) 3.633 1.933 2.453 peak 6063 weight 1.00000E+00 volume 4.63596E+05 ppm1 8.612 ppm2 0.909 !1
ASSI {1464} ( resid 142 and name HB# ) (( resid 147 and name HN )) 3.134 1.334 1.334 peak 6102 weight 1.00000E+00 volume 4.96585E+05 ppm1 8.368 ppm2 1.459
ASSI {1465} ( resid 142 and name HD1#) (( resid 147 and name HN )) 3.286 1.586 2.106 peak 6103 weight 1.00000E+00 volume 1.06839E+06 ppm1 8.368 ppm2 0.900 !1
ASSI {1466} (( resid 171 and name HN )) (( resid 142 and name HN )) 3.425 1.725 3.545 peak 7626 weight 1.00000E+00 volume 2.43626E+05 ppm1 8.548 ppm2 8.082 !3
ASSI {1467} (( resid 142 and name HN )) (( resid 145 and name HN )) 3.303 1.603 2.413 peak 8118 weight 1.00000E+00 volume 3.44880E+05 ppm1 8.060 ppm2 7.880 !1
ASSI {1468} (( resid 142 and name HN )) (( resid 142 and name HA )) 2.87 1.071 1.071 peak 8131 weight 1.00000E+00 volume 1.15908E+06 ppm1 8.067 ppm2 4.984
ASSI {1469} (( resid 142 and name HN )) (( resid 145 and name HA )) 3.521 1.821 2.991 peak 8140 weight 1.00000E+00 volume 1.94616E+05 ppm1 8.069 ppm2 2.807 !2
ASSI {1470} (( resid 142 and name HN )) (( resid 146 and name HB1 )) 3.098 1.398 3.118 peak 8146 weight 1.00000E+00 volume 5.99563E+05 ppm1 8.066 ppm2 1.903 !3
ASSI {1471} (( resid 142 and name HN )) (( resid 148 and name HB2 )) 3.075 1.375 4.755 peak 8150 weight 1.00000E+00 volume 5.69488E+05 ppm1 8.070 ppm2 1.654 !2
ASSI {1472} (( resid 142 and name HN )) ( resid 170 and name HG1#) 3.949 2.249 3.709 peak 8159 weight 1.00000E+00 volume 2.42537E+05 ppm1 8.070 ppm2 0.463 !2
ASSI {1473} (( resid 145 and name HN )) ( resid 142 and name HD1#) 3.887 2.187 4.457 peak 8688 weight 1.00000E+00 volume 2.74178E+05 ppm1 7.879 ppm2 0.918 !3
ASSI {1474} (( resid 142 and name HN )) (( resid 146 and name HN )) 2.995 1.295 1.705 peak 8756 weight 1.00000E+00 volume 8.02579E+05 ppm1 6.140 ppm2 8.075 !1
ASSI {1475} (( resid 146 and name HN )) ( resid 142 and name HD1#) 3.217 1.517 3.407 peak 8794 weight 1.00000E+00 volume 1.30694E+06 ppm1 6.141 ppm2 0.899 !3
ASSI {1476} (( resid 146 and name HN )) ( resid 142 and name HD2#) 3.639 1.84 1.84 peak 8796 weight 1.00000E+00 volume 4.58087E+05 ppm1 6.142 ppm2 0.988
ASSI {1477} (( resid 172 and name HN )) (( resid 142 and name HA )) 3.234 1.534 1.984 peak 8815 weight 1.00000E+00 volume 4.01594E+05 ppm1 8.359 ppm2 4.982 !1
ASSI {1478} (( resid 144 and name HN )) (( resid 143 and name HA )) 2.747 0.947 0.947 peak 6342 weight 1.00000E+00 volume 1.64348E+06 ppm1 9.683 ppm2 4.168
ASSI {1479} (( resid 143 and name HB1 )) (( resid 144 and name HN )) 2.901 1.101 1.101 peak 6355 weight 1.00000E+00 volume 1.00576E+06 ppm1 9.682 ppm2 1.829
ASSI {1480} (( resid 171 and name HN )) (( resid 143 and name HD1 )) 3.255 1.555 5.145 peak 7637 weight 1.00000E+00 volume 3.78764E+05 ppm1 8.543 ppm2 3.626 !3
ASSI {1481} (( resid 145 and name HN )) (( resid 143 and name HA )) 2.886 1.086 1.086 peak 8668 weight 1.00000E+00 volume 1.05253E+06 ppm1 7.884 ppm2 4.152
ASSI {1482} (( resid 145 and name HN )) ( resid 143 and name HG# ) 3.319 1.619 2.859 peak 8682 weight 1.00000E+00 volume 3.16108E+05 ppm1 7.882 ppm2 2.053 !2
ASSI {1483} (( resid 146 and name HN )) (( resid 143 and name HD2 )) 3.145 1.445 2.205 peak 8776 weight 1.00000E+00 volume 5.29862E+05 ppm1 6.141 ppm2 3.673 !1
ASSI {1484} (( resid 146 and name HN )) ( resid 143 and name HG# ) 3.208 1.508 2.708 peak 8786 weight 1.00000E+00 volume 4.41807E+05 ppm1 6.138 ppm2 2.042 !1
ASSI {1485} (( resid 172 and name HN )) (( resid 143 and name HA )) 3.021 1.221 1.221 peak 8823 weight 1.00000E+00 volume 7.19822E+05 ppm1 8.358 ppm2 4.144
ASSI {1486} ( resid 143 and name HG# ) (( resid 172 and name HN )) 3.195 1.495 2.405 peak 8837 weight 1.00000E+00 volume 4.74345E+05 ppm1 8.355 ppm2 2.053 !1
ASSI {1487} (( resid 144 and name HN )) (( resid 144 and name HD21)) 3.442 1.642 1.642 peak 6142 weight 1.00000E+00 volume 2.46034E+05 ppm1 7.392 ppm2 9.680
ASSI {1488} (( resid 144 and name HN )) (( resid 144 and name HD22)) 3.276 1.476 1.476 peak 6337 weight 1.00000E+00 volume 3.52695E+05 ppm1 9.684 ppm2 6.775
ASSI {1489} (( resid 144 and name HN )) (( resid 173 and name HN )) 3.314 1.614 2.884 peak 6503 weight 1.00000E+00 volume 3.41500E+05 ppm1 8.937 ppm2 9.677 !2
ASSI {1490} (( resid 144 and name HA )) (( resid 173 and name HN )) 3.447 1.747 3.177 peak 6529 weight 1.00000E+00 volume 2.39316E+05 ppm1 8.940 ppm2 3.161 !2
ASSI {1491} (( resid 144 and name HN )) (( resid 145 and name HN )) 2.946 1.146 1.146 peak 8651 weight 1.00000E+00 volume 9.29923E+05 ppm1 7.885 ppm2 9.682
ASSI {1492} (( resid 145 and name HN )) (( resid 144 and name HD22)) 2.956 1.256 3.066 peak 8658 weight 1.00000E+00 volume 8.50449E+05 ppm1 7.881 ppm2 6.772 !2
ASSI {1493} (( resid 145 and name HN )) (( resid 144 and name HB2 )) 3.038 1.239 1.239 peak 8678 weight 1.00000E+00 volume 6.98080E+05 ppm1 7.880 ppm2 2.731
ASSI {1494} (( resid 144 and name HN )) (( resid 146 and name HN )) 3.168 1.468 1.909 peak 8762 weight 1.00000E+00 volume 5.18505E+05 ppm1 6.139 ppm2 9.672 !1
ASSI {1495} (( resid 144 and name HB2 )) (( resid 146 and name HN )) 3.032 1.332 2.032 peak 8785 weight 1.00000E+00 volume 7.01704E+05 ppm1 6.142 ppm2 2.717 !1
ASSI {1496} (( resid 145 and name HN )) (( resid 173 and name HN )) 3.205 1.505 1.945 peak 6505 weight 1.00000E+00 volume 4.35875E+05 ppm1 8.937 ppm2 7.878 !1
ASSI {1497} (( resid 145 and name HN )) (( resid 146 and name HE )) 3.488 1.788 4.038 peak 8653 weight 1.00000E+00 volume 2.19316E+05 ppm1 7.889 ppm2 7.047 !2
ASSI {1498} (( resid 145 and name HN )) (( resid 173 and name HA )) 3.35 1.55 1.55 peak 8660 weight 1.00000E+00 volume 3.17810E+05 ppm1 7.884 ppm2 6.361
ASSI {1499} (( resid 145 and name HN )) (( resid 146 and name HN )) 2.79 0.9905 0.9905 peak 8661 weight 1.00000E+00 volume 1.49804E+06 ppm1 7.884 ppm2 6.133
ASSI {1500} (( resid 145 and name HN )) (( resid 172 and name HA )) 3.304 1.604 3.514 peak 8663 weight 1.00000E+00 volume 3.65412E+05 ppm1 7.879 ppm2 4.551 !2
ASSI {1501} (( resid 145 and name HN )) ( resid 172 and name HB# ) 2.86 1.16 1.62 peak 8666 weight 1.00000E+00 volume 1.13543E+06 ppm1 7.884 ppm2 4.212 !1
ASSI {1502} (( resid 145 and name HN )) (( resid 145 and name HB1 )) 2.904 1.103 1.103 peak 8676 weight 1.00000E+00 volume 1.01338E+06 ppm1 7.882 ppm2 2.936
ASSI {1503} (( resid 145 and name HN )) (( resid 145 and name HA )) 2.819 1.019 1.019 peak 8677 weight 1.00000E+00 volume 1.32578E+06 ppm1 7.880 ppm2 2.820
ASSI {1504} (( resid 145 and name HN )) (( resid 145 and name HB2 )) 2.867 1.067 1.067 peak 8683 weight 1.00000E+00 volume 1.15846E+06 ppm1 7.884 ppm2 1.870
ASSI {1505} (( resid 146 and name HN )) (( resid 145 and name HB1 )) 2.958 1.258 2.438 peak 8782 weight 1.00000E+00 volume 8.88542E+05 ppm1 6.140 ppm2 2.931 !2
ASSI {1506} (( resid 146 and name HN )) (( resid 145 and name HB2 )) 2.643 0.943 1.792 peak 8787 weight 1.00000E+00 volume 2.37531E+06 ppm1 6.140 ppm2 1.891 !1
ASSI {1507} (( resid 145 and name HN )) (( resid 172 and name HN )) 3.22 1.42 1.42 peak 8804 weight 1.00000E+00 volume 4.22718E+05 ppm1 8.357 ppm2 7.887
ASSI {1508} (( resid 147 and name HN )) (( resid 146 and name HA )) 2.796 0.9955 0.9955 peak 6094 weight 1.00000E+00 volume 1.39194E+06 ppm1 8.369 ppm2 4.853
ASSI {1509} (( resid 146 and name HD2 )) (( resid 147 and name HN )) 3.184 1.484 3.694 peak 6097 weight 1.00000E+00 volume 4.39979E+05 ppm1 8.371 ppm2 3.230 !3
ASSI {1510} (( resid 146 and name HB1 )) (( resid 147 and name HN )) 2.867 1.067 1.067 peak 6100 weight 1.00000E+00 volume 1.10833E+06 ppm1 8.371 ppm2 1.922
ASSI {1511} (( resid 146 and name HN )) (( resid 148 and name HN )) 3.425 1.725 4.215 peak 8758 weight 1.00000E+00 volume 2.63489E+05 ppm1 6.145 ppm2 8.609 !2
ASSI {1512} (( resid 146 and name HN )) (( resid 146 and name HA )) 2.772 0.9725 0.9725 peak 8767 weight 1.00000E+00 volume 1.54804E+06 ppm1 6.141 ppm2 4.851
ASSI {1513} (( resid 146 and name HN )) (( resid 172 and name HA )) 3.418 1.718 4.858 peak 8770 weight 1.00000E+00 volume 2.73785E+05 ppm1 6.139 ppm2 4.562 !3
ASSI {1514} (( resid 146 and name HD2 )) (( resid 146 and name HN )) 2.8 1.1 2.809 peak 8778 weight 1.00000E+00 volume 1.43726E+06 ppm1 6.141 ppm2 3.226 !3
ASSI {1515} (( resid 146 and name HN )) (( resid 174 and name HD1 )) 3.529 1.829 4.079 peak 8789 weight 1.00000E+00 volume 2.01564E+05 ppm1 6.144 ppm2 2.182 !3
ASSI {1516} (( resid 146 and name HN )) (( resid 172 and name HN )) 3.229 1.529 2.859 peak 8811 weight 1.00000E+00 volume 4.44544E+05 ppm1 8.358 ppm2 6.125 !2
ASSI {1517} (( resid 146 and name HN )) (( resid 147 and name HN )) 3.298 1.498 1.498 peak 10180 weight 1.00000E+00 volume 3.43420E+05 ppm1 8.370 ppm2 6.131
ASSI {1518} (( resid 147 and name HN )) (( resid 148 and name HN )) 3.337 1.537 1.537 peak 6049 weight 1.00000E+00 volume 3.07797E+05 ppm1 8.611 ppm2 8.355
ASSI {1519} (( resid 147 and name HN )) (( resid 147 and name HA1 )) 2.933 1.133 1.133 peak 6095 weight 1.00000E+00 volume 9.04586E+05 ppm1 8.367 ppm2 4.311
ASSI {1520} (( resid 149 and name HG2 )) (( resid 148 and name HN )) 2.955 1.255 4.955 peak 6057 weight 1.00000E+00 volume 8.41364E+05 ppm1 8.603 ppm2 2.503 !4
ASSI {1521} (( resid 148 and name HB2 )) (( resid 148 and name HN )) 3.097 1.297 1.297 peak 6061 weight 1.00000E+00 volume 5.69231E+05 ppm1 8.611 ppm2 1.655
ASSI {1522} (( resid 148 and name HG2 )) (( resid 148 and name HN )) 3.04 1.34 1.75 peak 6062 weight 1.00000E+00 volume 6.58871E+05 ppm1 8.607 ppm2 1.487 !1
ASSI {1523} (( resid 150 and name HN )) (( resid 148 and name HN )) 3.31 1.61 4.16 peak 9312 weight 1.00000E+00 volume 3.27867E+05 ppm1 8.739 ppm2 8.619 !2
ASSI {1524} (( resid 171 and name HN )) (( resid 149 and name HA )) 3.389 1.689 6.3 peak 7632 weight 1.00000E+00 volume 2.85859E+05 ppm1 8.549 ppm2 4.878 !3
ASSI {1525} (( resid 61 and name HN )) (( resid 149 and name HE22)) 3.182 1.482 1.902 peak 8574 weight 1.00000E+00 volume 4.70446E+05 ppm1 8.181 ppm2 7.892 !1
ASSI {1526} (( resid 149 and name HB2 )) (( resid 61 and name HN )) 3.601 1.901 2.391 peak 8588 weight 1.00000E+00 volume 1.77440E+05 ppm1 8.183 ppm2 1.740 !1
ASSI {1527} (( resid 150 and name HN )) (( resid 149 and name HA )) 2.95 1.15 1.15 peak 9323 weight 1.00000E+00 volume 8.63163E+05 ppm1 8.736 ppm2 4.887
ASSI {1528} (( resid 149 and name HB2 )) (( resid 150 and name HN )) 3.213 1.413 1.413 peak 9332 weight 1.00000E+00 volume 4.24185E+05 ppm1 8.737 ppm2 1.754
ASSI {1529} (( resid 150 and name HB1 )) (( resid 163 and name HN )) 3.588 1.888 2.828 peak 5456 weight 1.00000E+00 volume 1.63387E+05 ppm1 7.604 ppm2 3.573 !2
ASSI {1530} (( resid 164 and name HN )) ( resid 150 and name HE# ) 3.681 1.981 3.411 peak 6432 weight 1.00000E+00 volume 2.89840E+05 ppm1 7.818 ppm2 6.720 !2
ASSI {1531} (( resid 151 and name HN )) (( resid 150 and name HN )) 3.376 1.576 1.576 peak 7719 weight 1.00000E+00 volume 2.83438E+05 ppm1 8.279 ppm2 8.724
ASSI {1532} (( resid 167 and name HN )) ( resid 150 and name HE# ) 3.499 1.799 2.209 peak 9130 weight 1.00000E+00 volume 4.25858E+05 ppm1 7.634 ppm2 6.697 !1
ASSI {1533} (( resid 150 and name HN )) (( resid 150 and name HA )) 3.021 1.221 1.221 peak 9324 weight 1.00000E+00 volume 6.76999E+05 ppm1 8.732 ppm2 4.947
ASSI {1534} (( resid 150 and name HB1 )) (( resid 150 and name HN )) 3.263 1.463 1.463 peak 9326 weight 1.00000E+00 volume 3.75279E+05 ppm1 8.734 ppm2 3.562
ASSI {1535} (( resid 150 and name HB1 )) (( resid 151 and name HN )) 3.362 1.562 1.562 peak 10771 weight 1.00000E+00 volume 2.63915E+05 ppm1 8.278 ppm2 3.593
ASSI {1536} (( resid 48 and name HN )) ( resid 151 and name HD# ) 3.398 1.698 3.348 peak 5723 weight 1.00000E+00 volume 8.04782E+05 ppm1 9.523 ppm2 0.765 !2
ASSI {1537} (( resid 151 and name HN )) (( resid 151 and name HG )) 3.099 1.399 2.11 peak 7745 weight 1.00000E+00 volume 5.73875E+05 ppm1 8.281 ppm2 1.348 !1
ASSI {1538} (( resid 151 and name HN )) (( resid 151 and name HB2 )) 2.835 1.034 1.034 peak 10777 weight 1.00000E+00 volume 1.21203E+06 ppm1 8.282 ppm2 1.900
ASSI {1539} (( resid 151 and name HN )) ( resid 151 and name HD# ) 3.213 1.413 1.413 peak 10782 weight 1.00000E+00 volume 1.25484E+06 ppm1 8.280 ppm2 0.759
ASSI {1540} (( resid 156 and name HN )) (( resid 156 and name HA )) 2.799 0.999 0.999 peak 5007 weight 1.00000E+00 volume 1.43127E+06 ppm1 7.971 ppm2 3.938
ASSI {1541} (( resid 156 and name HN )) (( resid 156 and name HG2 )) 3.252 1.552 2.082 peak 5011 weight 1.00000E+00 volume 3.93408E+05 ppm1 7.972 ppm2 2.033 !1
ASSI {1542} (( resid 156 and name HN )) ( resid 156 and name HB# ) 3.354 1.554 1.554 peak 5012 weight 1.00000E+00 volume 3.16475E+05 ppm1 7.967 ppm2 1.935
ASSI {1543} (( resid 157 and name HN )) (( resid 156 and name HG2 )) 3.474 1.675 1.675 peak 11366 weight 1.00000E+00 volume 2.36328E+05 ppm1 8.172 ppm2 2.034
ASSI {1544} (( resid 157 and name HN )) (( resid 163 and name HE3 )) 3.595 1.895 2.344 peak 9361 weight 1.00000E+00 volume 1.68674E+05 ppm1 8.162 ppm2 7.107 !1
ASSI {1545} (( resid 157 and name HN )) (( resid 163 and name HA )) 3.498 1.798 5.668 peak 9362 weight 1.00000E+00 volume 2.20200E+05 ppm1 8.159 ppm2 5.333 !3
ASSI {1546} (( resid 159 and name HN )) (( resid 158 and name HN )) 2.956 1.156 1.156 peak 8627 weight 1.00000E+00 volume 8.65604E+05 ppm1 7.865 ppm2 8.979
ASSI {1547} (( resid 159 and name HN )) ( resid 158 and name HG# ) 3.198 1.398 1.398 peak 8642 weight 1.00000E+00 volume 4.35739E+05 ppm1 7.874 ppm2 1.701
ASSI {1548} (( resid 162 and name HN )) (( resid 158 and name HN )) 3.469 1.769 2.319 peak 9379 weight 1.00000E+00 volume 2.33750E+05 ppm1 8.150 ppm2 8.982 !1
ASSI {1549} (( resid 162 and name HN )) (( resid 158 and name HA )) 3.159 1.459 4.939 peak 9395 weight 1.00000E+00 volume 5.14829E+05 ppm1 8.153 ppm2 3.395 !3
ASSI {1550} (( resid 163 and name HN )) (( resid 159 and name HG1 )) 3.735 2.035 2.685 peak 5056 weight 1.00000E+00 volume 1.32914E+05 ppm1 7.601 ppm2 1.192 !1
ASSI {1551} (( resid 163 and name HN )) (( resid 159 and name HN )) 3.261 1.561 3.121 peak 8625 weight 1.00000E+00 volume 3.71269E+05 ppm1 7.867 ppm2 7.609 !2
ASSI {1552} (( resid 159 and name HN )) (( resid 159 and name HA )) 3.068 1.268 1.268 peak 8630 weight 1.00000E+00 volume 6.20286E+05 ppm1 7.867 ppm2 5.275
ASSI {1553} (( resid 159 and name HN )) (( resid 162 and name HA )) 3.189 1.389 1.389 peak 8632 weight 1.00000E+00 volume 4.57588E+05 ppm1 7.868 ppm2 4.602
ASSI {1554} (( resid 160 and name HD1 )) (( resid 159 and name HN )) 3.364 1.664 2.123 peak 8633 weight 1.00000E+00 volume 2.90037E+05 ppm1 7.872 ppm2 4.080 !1
ASSI {1555} (( resid 159 and name HN )) (( resid 159 and name HB2 )) 2.818 1.018 1.018 peak 8641 weight 1.00000E+00 volume 1.31304E+06 ppm1 7.869 ppm2 1.579
OR {1555} (( resid 159 and name HN )) (( resid 159 and name HD1 ))
ASSI {1556} (( resid 159 and name HN )) (( resid 160 and name HG1 )) 3.261 1.561 3.262 peak 8643 weight 1.00000E+00 volume 3.40505E+05 ppm1 7.873 ppm2 1.498 !2
OR {1556} (( resid 159 and name HN )) (( resid 160 and name HB2 ))
ASSI {1557} (( resid 159 and name HN )) (( resid 160 and name HA )) 3.324 1.624 2.233 peak 8645 weight 1.00000E+00 volume 3.29085E+05 ppm1 7.868 ppm2 1.049 !1
ASSI {1558} (( resid 159 and name HN )) (( resid 159 and name HG1 )) 3.032 1.232 1.232 peak 8646 weight 1.00000E+00 volume 6.91802E+05 ppm1 7.868 ppm2 1.185
ASSI {1559} (( resid 159 and name HN )) ( resid 161 and name HD1#) 3.675 1.874 1.874 peak 8647 weight 1.00000E+00 volume 4.38863E+05 ppm1 7.869 ppm2 0.734
OR {1559} (( resid 159 and name HN )) ( resid 161 and name HG2#)
ASSI {1560} (( resid 162 and name HN )) (( resid 159 and name HA )) 3.269 1.469 1.469 peak 9385 weight 1.00000E+00 volume 3.67995E+05 ppm1 8.155 ppm2 5.271
ASSI {1561} (( resid 162 and name HN )) ( resid 159 and name HE# ) 3.091 1.391 2.501 peak 9399 weight 1.00000E+00 volume 6.01922E+05 ppm1 8.160 ppm2 2.873 !2
ASSI {1562} (( resid 162 and name HN )) (( resid 159 and name HB1 )) 3.142 1.442 2.322 peak 9400 weight 1.00000E+00 volume 5.21637E+05 ppm1 8.157 ppm2 1.938 !2
ASSI {1563} (( resid 162 and name HN )) (( resid 159 and name HB2 )) 2.878 1.078 1.078 peak 9402 weight 1.00000E+00 volume 1.09105E+06 ppm1 8.155 ppm2 1.572
OR {1563} (( resid 162 and name HN )) (( resid 159 and name HD1 ))
ASSI {1564} (( resid 159 and name HG1 )) (( resid 162 and name HN )) 2.84 1.04 1.04 peak 9404 weight 1.00000E+00 volume 1.26008E+06 ppm1 8.154 ppm2 1.192
ASSI {1565} (( resid 161 and name HN )) (( resid 159 and name HG2 )) 2.83 1.13 2.5 peak 9612 weight 1.00000E+00 volume 1.26047E+06 ppm1 7.189 ppm2 1.320 !1
ASSI {1566} (( resid 161 and name HN )) (( resid 159 and name HG1 )) 2.849 1.149 2.569 peak 9613 weight 1.00000E+00 volume 1.23539E+06 ppm1 7.185 ppm2 1.202 !1
ASSI {1567} (( resid 163 and name HN )) (( resid 160 and name HB2 )) 3.66 1.96 2.421 peak 5054 weight 1.00000E+00 volume 1.46524E+05 ppm1 7.596 ppm2 1.508 !1
ASSI {1568} (( resid 163 and name HN )) (( resid 160 and name HA )) 3.388 1.587 1.587 peak 5057 weight 1.00000E+00 volume 2.81566E+05 ppm1 7.596 ppm2 1.045
ASSI {1569} (( resid 164 and name HN )) (( resid 160 and name HA )) 3.189 1.489 4.399 peak 6456 weight 1.00000E+00 volume 4.61954E+05 ppm1 7.816 ppm2 1.061 !3
ASSI {1570} (( resid 169 and name HN )) (( resid 160 and name HG2 )) 3.272 1.572 4.622 peak 7355 weight 1.00000E+00 volume 3.39179E+05 ppm1 7.468 ppm2 1.762 !3
ASSI {1571} (( resid 160 and name HB1 )) (( resid 169 and name HN )) 3.187 1.487 1.887 peak 7360 weight 1.00000E+00 volume 5.05209E+05 ppm1 7.466 ppm2 1.028 !1
ASSI {1572} (( resid 167 and name HN )) (( resid 160 and name HG2 )) 3.225 1.525 3.075 peak 9143 weight 1.00000E+00 volume 4.20830E+05 ppm1 7.639 ppm2 1.758 !2
ASSI {1573} (( resid 167 and name HN )) (( resid 160 and name HA )) 3.052 1.352 2.672 peak 9150 weight 1.00000E+00 volume 6.89431E+05 ppm1 7.646 ppm2 1.039 !2
ASSI {1574} (( resid 162 and name HN )) (( resid 160 and name HA )) 2.994 1.193 1.193 peak 9405 weight 1.00000E+00 volume 8.24879E+05 ppm1 8.156 ppm2 1.051
ASSI {1575} (( resid 160 and name HD1 )) (( resid 161 and name HN )) 3.223 1.422 1.422 peak 9605 weight 1.00000E+00 volume 3.99849E+05 ppm1 7.188 ppm2 4.083
ASSI {1576} (( resid 160 and name HD2 )) (( resid 161 and name HN )) 3.09 1.289 1.289 peak 9607 weight 1.00000E+00 volume 5.91575E+05 ppm1 7.196 ppm2 3.423
ASSI {1577} (( resid 161 and name HN )) (( resid 160 and name HA )) 2.958 1.158 1.158 peak 9614 weight 1.00000E+00 volume 8.40771E+05 ppm1 7.191 ppm2 1.059
ASSI {1578} (( resid 161 and name HN )) (( resid 160 and name HB1 )) 3.075 1.276 1.276 peak 9615 weight 1.00000E+00 volume 5.81889E+05 ppm1 7.191 ppm2 0.998
ASSI {1579} (( resid 165 and name HN )) (( resid 160 and name HA )) 3.162 1.462 3.002 peak 9742 weight 1.00000E+00 volume 5.26712E+05 ppm1 7.105 ppm2 1.041 !2
ASSI {1580} (( resid 163 and name HN )) (( resid 161 and name HN )) 3.171 1.471 1.921 peak 5044 weight 1.00000E+00 volume 4.55102E+05 ppm1 7.597 ppm2 7.188 !1
ASSI {1581} (( resid 164 and name HN )) (( resid 161 and name HB )) 3.143 1.443 2.103 peak 6453 weight 1.00000E+00 volume 5.44959E+05 ppm1 7.817 ppm2 1.671 !1
ASSI {1582} (( resid 164 and name HN )) (( resid 161 and name HG11)) 3.304 1.604 2.754 peak 6455 weight 1.00000E+00 volume 3.66987E+05 ppm1 7.817 ppm2 1.353 !2
ASSI {1583} (( resid 164 and name HN )) (( resid 161 and name HG12)) 3.243 1.543 4.053 peak 6457 weight 1.00000E+00 volume 3.87678E+05 ppm1 7.812 ppm2 1.252 !3
ASSI {1584} (( resid 161 and name HN )) (( resid 162 and name HN )) 2.724 0.9245 0.9245 peak 9381 weight 1.00000E+00 volume 1.82461E+06 ppm1 8.156 ppm2 7.174
ASSI {1585} (( resid 165 and name HN )) ( resid 161 and name HD1#) 2.917 1.117 1.117 peak 9745 weight 1.00000E+00 volume 2.96941E+06 ppm1 7.107 ppm2 0.739
OR {1585} (( resid 165 and name HN )) ( resid 161 and name HG2#)
ASSI {1586} (( resid 163 and name HN )) (( resid 162 and name HB2 )) 3.261 1.461 1.461 peak 5052 weight 1.00000E+00 volume 3.67032E+05 ppm1 7.590 ppm2 3.133
ASSI {1587} (( resid 164 and name HN )) (( resid 162 and name HN )) 2.907 1.107 1.107 peak 6425 weight 1.00000E+00 volume 1.07197E+06 ppm1 7.818 ppm2 8.148
ASSI {1588} (( resid 164 and name HN )) (( resid 162 and name HB2 )) 3.193 1.493 2.243 peak 6448 weight 1.00000E+00 volume 4.69527E+05 ppm1 7.816 ppm2 3.145 !1
ASSI {1589} (( resid 163 and name HN )) (( resid 162 and name HN )) 2.693 0.8935 0.8935 peak 9380 weight 1.00000E+00 volume 2.02969E+06 ppm1 8.155 ppm2 7.600
ASSI {1590} (( resid 162 and name HN )) (( resid 163 and name HA )) 3.266 1.566 2.226 peak 9386 weight 1.00000E+00 volume 3.60929E+05 ppm1 8.152 ppm2 5.330 !1
ASSI {1591} (( resid 162 and name HN )) (( resid 164 and name HA1 )) 3.181 1.481 3.611 peak 9394 weight 1.00000E+00 volume 4.81317E+05 ppm1 8.156 ppm2 3.745 !2
ASSI {1592} ( resid 170 and name HG1#) (( resid 162 and name HN )) 3.871 2.171 5.361 peak 9410 weight 1.00000E+00 volume 3.19621E+05 ppm1 8.162 ppm2 0.490 !2
ASSI {1593} (( resid 165 and name HN )) (( resid 162 and name HN )) 3.197 1.397 1.397 peak 9708 weight 1.00000E+00 volume 4.42463E+05 ppm1 7.108 ppm2 8.151
ASSI {1594} (( resid 163 and name HN )) (( resid 163 and name HA )) 2.952 1.152 1.152 peak 5047 weight 1.00000E+00 volume 9.06721E+05 ppm1 7.600 ppm2 5.320
ASSI {1595} (( resid 163 and name HN )) (( resid 164 and name HA1 )) 3.168 1.468 1.978 peak 5050 weight 1.00000E+00 volume 4.78681E+05 ppm1 7.600 ppm2 3.760 !1
ASSI {1596} (( resid 163 and name HN )) (( resid 163 and name HB2 )) 3.388 1.587 1.587 peak 5053 weight 1.00000E+00 volume 2.79540E+05 ppm1 7.592 ppm2 2.484
ASSI {1597} (( resid 163 and name HN )) (( resid 163 and name HE1 )) 3.63 1.83 1.83 peak 5452 weight 1.00000E+00 volume 1.57888E+05 ppm1 7.583 ppm2 9.756
ASSI {1598} (( resid 170 and name HN )) (( resid 163 and name HZ2 )) 2.255 0.555 3.375 peak 5625 weight 1.00000E+00 volume 1.11551E+07 ppm1 7.296 ppm2 7.294 !2
ASSI {1599} (( resid 166 and name HN )) (( resid 163 and name HE1 )) 3.323 1.623 2.433 peak 6279 weight 1.00000E+00 volume 3.40526E+05 ppm1 9.771 ppm2 8.671 !1
ASSI {1600} (( resid 164 and name HN )) (( resid 163 and name HN )) 2.522 0.7225 0.7225 peak 6423 weight 1.00000E+00 volume 3.73945E+06 ppm1 7.819 ppm2 7.596
ASSI {1601} (( resid 164 and name HN )) (( resid 163 and name HD1 )) 3.386 1.587 1.587 peak 6434 weight 1.00000E+00 volume 3.01771E+05 ppm1 7.816 ppm2 6.205
ASSI {1602} (( resid 164 and name HN )) (( resid 163 and name HA )) 2.877 1.077 1.077 peak 6435 weight 1.00000E+00 volume 1.12250E+06 ppm1 7.820 ppm2 5.318
ASSI {1603} (( resid 164 and name HN )) (( resid 163 and name HB2 )) 3.211 1.411 1.411 peak 6450 weight 1.00000E+00 volume 4.48125E+05 ppm1 7.818 ppm2 2.483
ASSI {1604} (( resid 167 and name HN )) (( resid 163 and name HE1 )) 3.215 1.415 1.415 peak 9127 weight 1.00000E+00 volume 4.45193E+05 ppm1 7.633 ppm2 9.756
ASSI {1605} (( resid 163 and name HN )) (( resid 165 and name HN )) 2.72 0.9205 0.9205 peak 9706 weight 1.00000E+00 volume 1.84948E+06 ppm1 7.108 ppm2 7.610
ASSI {1606} (( resid 163 and name HE1 )) (( resid 165 and name HN )) 3.128 1.328 1.328 peak 9711 weight 1.00000E+00 volume 5.65661E+05 ppm1 7.105 ppm2 9.761
ASSI {1607} (( resid 165 and name HN )) (( resid 163 and name HD1 )) 3.093 1.292 1.292 peak 9717 weight 1.00000E+00 volume 5.96363E+05 ppm1 7.107 ppm2 6.204
ASSI {1608} (( resid 165 and name HN )) (( resid 163 and name HA )) 3.214 1.514 1.834 peak 9720 weight 1.00000E+00 volume 4.35675E+05 ppm1 7.109 ppm2 5.322 !1
ASSI {1609} (( resid 163 and name HB2 )) (( resid 165 and name HN )) 3.321 1.521 1.521 peak 9735 weight 1.00000E+00 volume 3.36074E+05 ppm1 7.111 ppm2 2.505
ASSI {1610} (( resid 166 and name HN )) (( resid 164 and name HN )) 3.527 1.827 3.498 peak 6426 weight 1.00000E+00 volume 2.15901E+05 ppm1 7.822 ppm2 8.682 !2
ASSI {1611} (( resid 164 and name HN )) (( resid 164 and name HA2 )) 2.485 0.6845 0.6845 peak 6436 weight 1.00000E+00 volume 4.23640E+06 ppm1 7.818 ppm2 4.561
ASSI {1612} (( resid 164 and name HN )) (( resid 164 and name HA1 )) 2.471 0.671 0.671 peak 6442 weight 1.00000E+00 volume 4.54230E+06 ppm1 7.818 ppm2 3.761
ASSI {1613} (( resid 164 and name HN )) (( resid 165 and name HN )) 2.529 0.7285 0.7285 peak 9707 weight 1.00000E+00 volume 3.68380E+06 ppm1 7.108 ppm2 7.817
ASSI {1614} (( resid 165 and name HN )) (( resid 164 and name HA2 )) 2.622 0.822 0.822 peak 9724 weight 1.00000E+00 volume 2.51772E+06 ppm1 7.108 ppm2 4.563
ASSI {1615} (( resid 166 and name HN )) (( resid 165 and name HN )) 2.865 1.165 1.805 peak 7803 weight 1.00000E+00 volume 1.19440E+06 ppm1 8.678 ppm2 7.101 !1
ASSI {1616} (( resid 166 and name HN )) (( resid 165 and name HA )) 2.414 0.6145 0.6145 peak 7808 weight 1.00000E+00 volume 5.48415E+06 ppm1 8.683 ppm2 4.496
ASSI {1617} (( resid 167 and name HN )) (( resid 165 and name HN )) 3.088 1.288 1.288 peak 9128 weight 1.00000E+00 volume 5.89452E+05 ppm1 7.639 ppm2 7.103
ASSI {1618} (( resid 165 and name HN )) (( resid 167 and name HA )) 3.4 1.7 3.62 peak 9722 weight 1.00000E+00 volume 2.69502E+05 ppm1 7.108 ppm2 4.913 !2
ASSI {1619} (( resid 165 and name HN )) (( resid 165 and name HA )) 2.581 0.7805 0.7805 peak 9723 weight 1.00000E+00 volume 2.94472E+06 ppm1 7.106 ppm2 4.490
ASSI {1620} (( resid 165 and name HN )) (( resid 168 and name HD1 )) 3.3 1.6 4.62 peak 9729 weight 1.00000E+00 volume 3.35212E+05 ppm1 7.112 ppm2 3.638 !2
ASSI {1621} (( resid 165 and name HN )) ( resid 166 and name HB# ) 3.423 1.723 2.353 peak 9738 weight 1.00000E+00 volume 7.76145E+05 ppm1 7.108 ppm2 1.444 !1
ASSI {1622} ( resid 170 and name HG1#) (( resid 165 and name HN )) 3.884 2.184 4.254 peak 9746 weight 1.00000E+00 volume 2.95616E+05 ppm1 7.109 ppm2 0.495 !2
ASSI {1623} (( resid 166 and name HN )) (( resid 167 and name HA )) 3.168 1.468 2.188 peak 7809 weight 1.00000E+00 volume 5.00810E+05 ppm1 8.688 ppm2 4.914 !1
ASSI {1624} (( resid 166 and name HN )) (( resid 168 and name HA )) 3.011 1.311 4.341 peak 7811 weight 1.00000E+00 volume 7.63416E+05 ppm1 8.684 ppm2 4.601 !2
ASSI {1625} (( resid 166 and name HN )) (( resid 168 and name HD1 )) 3.272 1.572 4.072 peak 7816 weight 1.00000E+00 volume 3.59949E+05 ppm1 8.684 ppm2 3.653 !2
ASSI {1626} (( resid 166 and name HN )) ( resid 166 and name HB# ) 2.571 0.7705 0.7705 peak 7820 weight 1.00000E+00 volume 9.44852E+06 ppm1 8.683 ppm2 1.430
ASSI {1627} (( resid 166 and name HN )) (( resid 167 and name HN )) 2.348 0.548 0.548 peak 9126 weight 1.00000E+00 volume 7.45934E+06 ppm1 7.642 ppm2 8.681
ASSI {1628} (( resid 167 and name HN )) ( resid 166 and name HB# ) 2.673 0.8735 0.8735 peak 9147 weight 1.00000E+00 volume 6.58274E+06 ppm1 7.643 ppm2 1.433
ASSI {1629} (( resid 169 and name HN )) (( resid 167 and name HB1 )) 2.768 0.9685 0.9685 peak 7345 weight 1.00000E+00 volume 1.59402E+06 ppm1 7.469 ppm2 4.155
ASSI {1630} (( resid 169 and name HN )) (( resid 167 and name HB2 )) 2.777 1.077 1.607 peak 7347 weight 1.00000E+00 volume 1.51455E+06 ppm1 7.470 ppm2 3.784 !1
ASSI {1631} (( resid 167 and name HN )) (( resid 169 and name HN )) 3.047 1.347 2.657 peak 9125 weight 1.00000E+00 volume 6.68247E+05 ppm1 7.646 ppm2 7.474 !2
ASSI {1632} (( resid 167 and name HN )) (( resid 167 and name HA )) 2.629 0.829 0.829 peak 9132 weight 1.00000E+00 volume 2.51123E+06 ppm1 7.642 ppm2 4.920
ASSI {1633} (( resid 168 and name HA )) (( resid 167 and name HN )) 3.262 1.462 1.462 peak 9135 weight 1.00000E+00 volume 3.75467E+05 ppm1 7.643 ppm2 4.602
ASSI {1634} (( resid 167 and name HN )) (( resid 168 and name HD1 )) 2.73 1.03 2.17 peak 9139 weight 1.00000E+00 volume 1.75420E+06 ppm1 7.642 ppm2 3.665 !2
ASSI {1635} ( resid 170 and name HG1#) (( resid 167 and name HN )) 4.078 2.378 3.598 peak 9155 weight 1.00000E+00 volume 1.80984E+05 ppm1 7.645 ppm2 0.491 !1
ASSI {1636} (( resid 168 and name HA )) (( resid 170 and name HN )) 3.028 1.328 1.738 peak 5634 weight 1.00000E+00 volume 7.23780E+05 ppm1 7.296 ppm2 4.584 !1
ASSI {1637} (( resid 168 and name HB2 )) (( resid 170 and name HN )) 3.388 1.587 1.587 peak 5648 weight 1.00000E+00 volume 2.80588E+05 ppm1 7.284 ppm2 1.227
ASSI {1638} (( resid 168 and name HA )) (( resid 169 and name HN )) 2.649 0.8495 0.8495 peak 7342 weight 1.00000E+00 volume 2.41885E+06 ppm1 7.469 ppm2 4.595
ASSI {1639} (( resid 168 and name HD2 )) (( resid 169 and name HN )) 2.633 0.8335 0.8335 peak 7346 weight 1.00000E+00 volume 2.46195E+06 ppm1 7.469 ppm2 3.721
ASSI {1640} (( resid 168 and name HD1 )) (( resid 169 and name HN )) 2.75 1.05 1.53 peak 7348 weight 1.00000E+00 volume 1.65681E+06 ppm1 7.470 ppm2 3.658 !1
ASSI {1641} (( resid 170 and name HN )) ( resid 169 and name HB# ) 2.845 1.045 1.045 peak 5643 weight 1.00000E+00 volume 3.69723E+06 ppm1 7.295 ppm2 1.455
ASSI {1642} (( resid 169 and name HN )) (( resid 171 and name HE21)) 3.372 1.672 5.472 peak 6724 weight 1.00000E+00 volume 2.84067E+05 ppm1 7.710 ppm2 7.448 !3
ASSI {1643} (( resid 170 and name HN )) (( resid 169 and name HN )) 2.688 0.988 2.188 peak 7333 weight 1.00000E+00 volume 2.08524E+06 ppm1 7.470 ppm2 7.295 !2
ASSI {1644} (( resid 170 and name HN )) (( resid 171 and name HE22)) 3.417 1.717 3.137 peak 5623 weight 1.00000E+00 volume 2.67799E+05 ppm1 7.293 ppm2 7.102 !3
ASSI {1645} ( resid 170 and name HG1#) (( resid 170 and name HN )) 3.346 1.546 1.546 peak 5651 weight 1.00000E+00 volume 9.33828E+05 ppm1 7.293 ppm2 0.480
ASSI {1646} (( resid 171 and name HN )) (( resid 170 and name HN )) 3.159 1.359 1.359 peak 7628 weight 1.00000E+00 volume 5.07308E+05 ppm1 8.550 ppm2 7.291
ASSI {1647} (( resid 171 and name HN )) ( resid 170 and name HG2#) 3.482 1.683 1.683 peak 7647 weight 1.00000E+00 volume 6.66202E+05 ppm1 8.538 ppm2 0.788
ASSI {1648} (( resid 171 and name HN )) ( resid 170 and name HG1#) 3.118 1.418 1.738 peak 7650 weight 1.00000E+00 volume 1.68871E+06 ppm1 8.542 ppm2 0.473 !1
ASSI {1649} (( resid 170 and name HN )) (( resid 172 and name HN )) 3.228 1.528 4.248 peak 8805 weight 1.00000E+00 volume 4.05751E+05 ppm1 8.363 ppm2 7.301 !2
ASSI {1650} (( resid 170 and name HB )) (( resid 172 and name HN )) 3.063 1.363 4.723 peak 8841 weight 1.00000E+00 volume 6.46733E+05 ppm1 8.358 ppm2 1.621 !3
ASSI {1651} ( resid 170 and name HG2#) (( resid 172 and name HN )) 3.354 1.654 3.524 peak 8844 weight 1.00000E+00 volume 9.46764E+05 ppm1 8.362 ppm2 0.788 !2
ASSI {1652} ( resid 170 and name HG1#) (( resid 172 and name HN )) 2.866 1.166 3.616 peak 8846 weight 1.00000E+00 volume 3.54959E+06 ppm1 8.359 ppm2 0.473 !3
ASSI {1653} (( resid 171 and name HE22)) (( resid 171 and name HA )) 3.354 1.554 1.554 peak 5358 weight 1.00000E+00 volume 3.03161E+05 ppm1 7.107 ppm2 4.760
ASSI {1654} (( resid 171 and name HN )) (( resid 171 and name HE22)) 3.446 1.746 2.206 peak 7629 weight 1.00000E+00 volume 2.38212E+05 ppm1 8.547 ppm2 7.091 !1
ASSI {1655} (( resid 171 and name HN )) (( resid 171 and name HA )) 3.09 1.289 1.289 peak 7630 weight 1.00000E+00 volume 5.97162E+05 ppm1 8.533 ppm2 4.750
ASSI {1656} (( resid 171 and name HN )) (( resid 172 and name HA )) 3.2 1.5 2.87 peak 7635 weight 1.00000E+00 volume 4.30678E+05 ppm1 8.540 ppm2 4.565 !2
ASSI {1657} (( resid 171 and name HN )) ( resid 172 and name HB# ) 3.332 1.632 2.782 peak 7636 weight 1.00000E+00 volume 3.01942E+05 ppm1 8.539 ppm2 4.200 !2
ASSI {1658} (( resid 171 and name HN )) (( resid 171 and name HB2 )) 3.03 1.23 1.23 peak 7640 weight 1.00000E+00 volume 6.82556E+05 ppm1 8.540 ppm2 2.415
ASSI {1659} (( resid 171 and name HN )) (( resid 172 and name HN )) 2.433 0.733 1.733 peak 8798 weight 1.00000E+00 volume 5.22236E+06 ppm1 8.358 ppm2 8.533 !1
ASSI {1660} (( resid 172 and name HN )) (( resid 171 and name HA )) 3.041 1.241 1.241 peak 8817 weight 1.00000E+00 volume 7.18791E+05 ppm1 8.357 ppm2 4.763
ASSI {1661} (( resid 171 and name HB2 )) (( resid 172 and name HN )) 2.918 1.119 1.119 peak 8833 weight 1.00000E+00 volume 9.92517E+05 ppm1 8.360 ppm2 2.416
ASSI {1662} (( resid 171 and name HN )) (( resid 171 and name HE21)) 3.481 1.681 1.681 peak 10732 weight 1.00000E+00 volume 2.21997E+05 ppm1 8.537 ppm2 7.691
ASSI {1663} (( resid 172 and name HN )) (( resid 173 and name HA )) 3.473 1.773 2.333 peak 8810 weight 1.00000E+00 volume 2.25190E+05 ppm1 8.352 ppm2 6.367 !1
ASSI {1664} (( resid 172 and name HN )) (( resid 172 and name HA )) 2.806 1.006 1.006 peak 8818 weight 1.00000E+00 volume 1.38956E+06 ppm1 8.357 ppm2 4.544
ASSI {1665} (( resid 172 and name HN )) ( resid 172 and name HB# ) 2.902 1.102 1.102 peak 8820 weight 1.00000E+00 volume 1.01989E+06 ppm1 8.359 ppm2 4.221
ASSI {1666} (( resid 173 and name HN )) (( resid 172 and name HA )) 2.631 0.8315 0.8315 peak 10333 weight 1.00000E+00 volume 2.53466E+06 ppm1 8.935 ppm2 4.557
ASSI {1667} (( resid 173 and name HN )) ( resid 172 and name HB# ) 2.671 0.871 0.871 peak 10335 weight 1.00000E+00 volume 2.13755E+06 ppm1 8.934 ppm2 4.214
ASSI {1668} (( resid 174 and name HN )) ( resid 173 and name HE# ) 3.68 1.88 1.88 peak 5661 weight 1.00000E+00 volume 2.77648E+05 ppm1 9.545 ppm2 7.258
ASSI {1669} (( resid 174 and name HN )) (( resid 173 and name HA )) 2.772 0.9725 0.9725 peak 5666 weight 1.00000E+00 volume 1.56115E+06 ppm1 9.533 ppm2 6.367
ASSI {1670} (( resid 174 and name HN )) (( resid 173 and name HB1 )) 3.142 1.342 1.342 peak 5675 weight 1.00000E+00 volume 5.19416E+05 ppm1 9.539 ppm2 3.754
ASSI {1671} (( resid 174 and name HN )) (( resid 173 and name HB2 )) 2.899 1.099 1.099 peak 5676 weight 1.00000E+00 volume 1.03480E+06 ppm1 9.534 ppm2 3.509
ASSI {1672} (( resid 173 and name HN )) (( resid 174 and name HN )) 3.271 1.47 1.47 peak 10321 weight 1.00000E+00 volume 3.88737E+05 ppm1 8.937 ppm2 9.532
ASSI {1673} (( resid 173 and name HN )) ( resid 173 and name HE# ) 3.552 1.752 1.752 peak 10323 weight 1.00000E+00 volume 3.83693E+05 ppm1 8.933 ppm2 7.279
ASSI {1674} (( resid 173 and name HN )) ( resid 173 and name HD# ) 3.417 1.617 1.617 peak 10324 weight 1.00000E+00 volume 5.44513E+05 ppm1 8.936 ppm2 6.973
ASSI {1675} (( resid 173 and name HN )) (( resid 173 and name HA )) 3.019 1.219 1.219 peak 10328 weight 1.00000E+00 volume 7.31590E+05 ppm1 8.935 ppm2 6.365
ASSI {1676} (( resid 173 and name HN )) (( resid 174 and name HA )) 2.986 1.286 2.006 peak 10330 weight 1.00000E+00 volume 8.10045E+05 ppm1 8.935 ppm2 5.247 !1
ASSI {1677} (( resid 174 and name HN )) (( resid 175 and name HN )) 3.484 1.683 1.683 peak 5657 weight 1.00000E+00 volume 2.17826E+05 ppm1 9.539 ppm2 8.493
ASSI {1678} (( resid 174 and name HN )) ( resid 94 and name HE# ) 3.551 1.851 2.311 peak 5665 weight 1.00000E+00 volume 3.64417E+05 ppm1 9.544 ppm2 6.850 !1
ASSI {1679} (( resid 174 and name HN )) (( resid 174 and name HA )) 3.168 1.369 1.369 peak 5673 weight 1.00000E+00 volume 4.85763E+05 ppm1 9.539 ppm2 5.246
ASSI {1680} (( resid 174 and name HN )) (( resid 174 and name HD2 )) 3.429 1.63 1.63 peak 5679 weight 1.00000E+00 volume 2.50408E+05 ppm1 9.536 ppm2 2.382
ASSI {1681} (( resid 174 and name HN )) (( resid 174 and name HD1 )) 3.288 1.588 2.138 peak 5681 weight 1.00000E+00 volume 3.54051E+05 ppm1 9.538 ppm2 2.159 !1
ASSI {1682} (( resid 174 and name HN )) (( resid 174 and name HB1 )) 3.142 1.342 1.342 peak 5683 weight 1.00000E+00 volume 5.23027E+05 ppm1 9.543 ppm2 1.718
ASSI {1683} (( resid 174 and name HN )) (( resid 174 and name HG2 )) 3.211 1.411 1.411 peak 5686 weight 1.00000E+00 volume 4.28386E+05 ppm1 9.538 ppm2 1.292
ASSI {1684} (( resid 174 and name HN )) ( resid 175 and name HG# ) 3.331 1.631 3.151 peak 5689 weight 1.00000E+00 volume 3.23640E+05 ppm1 9.541 ppm2 0.537 !1
ASSI {1685} (( resid 175 and name HA )) (( resid 176 and name HN )) 2.845 1.045 1.045 peak 5238 weight 1.00000E+00 volume 1.22031E+06 ppm1 7.875 ppm2 3.565
ASSI {1686} (( resid 176 and name HN )) (( resid 175 and name HB1 )) 3.252 1.452 1.452 peak 5247 weight 1.00000E+00 volume 3.92530E+05 ppm1 7.878 ppm2 0.156
ASSI {1687} ( resid 175 and name HD# ) (( resid 176 and name HN )) 3.652 1.852 1.852 peak 5484 weight 1.00000E+00 volume 1.52940E+05 ppm1 7.871 ppm2 2.809
ASSI {1688} (( resid 175 and name HN )) (( resid 175 and name HE )) 3.084 1.384 2.474 peak 8466 weight 1.00000E+00 volume 5.72309E+05 ppm1 8.480 ppm2 6.744 !2
ASSI {1689} (( resid 175 and name HN )) (( resid 176 and name HB )) 3.229 1.529 4.099 peak 9482 weight 1.00000E+00 volume 3.73802E+05 ppm1 8.491 ppm2 1.630 !2
ASSI {1690} (( resid 175 and name HN )) ( resid 175 and name HG# ) 3.139 1.339 1.339 peak 9487 weight 1.00000E+00 volume 5.39605E+05 ppm1 8.487 ppm2 0.547
ASSI {1691} (( resid 175 and name HN )) (( resid 176 and name HN )) 3.656 1.856 1.856 peak 9877 weight 1.00000E+00 volume 1.46507E+05 ppm1 7.867 ppm2 8.476
ASSI {1692} (( resid 177 and name HN )) (( resid 175 and name HN )) 3.241 1.541 5.321 peak 11046 weight 1.00000E+00 volume 3.79639E+05 ppm1 8.477 ppm2 8.057 !3
ASSI {1693} (( resid 177 and name HN )) (( resid 176 and name HN )) 2.928 1.228 2.428 peak 4950 weight 1.00000E+00 volume 9.12083E+05 ppm1 8.075 ppm2 7.882 !2
ASSI {1694} (( resid 177 and name HN )) (( resid 176 and name HA )) 2.624 0.8245 0.8245 peak 4952 weight 1.00000E+00 volume 2.44888E+06 ppm1 8.075 ppm2 4.049
ASSI {1695} (( resid 177 and name HN )) (( resid 176 and name HB )) 3.521 1.721 1.721 peak 4955 weight 1.00000E+00 volume 2.09536E+05 ppm1 8.077 ppm2 1.628
ASSI {1696} (( resid 176 and name HG11)) (( resid 177 and name HN )) 3.67 1.869 1.869 peak 4956 weight 1.00000E+00 volume 1.49490E+05 ppm1 8.076 ppm2 1.393
ASSI {1697} (( resid 176 and name HN )) ( resid 94 and name HE# ) 3.326 1.526 1.526 peak 5231 weight 1.00000E+00 volume 6.38282E+05 ppm1 7.873 ppm2 6.836
ASSI {1698} (( resid 176 and name HA )) (( resid 176 and name HN )) 3.006 1.207 1.207 peak 5237 weight 1.00000E+00 volume 7.67997E+05 ppm1 7.874 ppm2 4.051
ASSI {1699} (( resid 176 and name HN )) (( resid 176 and name HB )) 2.742 0.942 0.942 peak 5240 weight 1.00000E+00 volume 1.74332E+06 ppm1 7.875 ppm2 1.626
ASSI {1700} (( resid 176 and name HG11)) (( resid 176 and name HN )) 3.003 1.203 1.203 peak 5241 weight 1.00000E+00 volume 7.58672E+05 ppm1 7.879 ppm2 1.385
ASSI {1701} ( resid 177 and name HG# ) (( resid 176 and name HN )) 3.376 1.576 1.576 peak 5246 weight 1.00000E+00 volume 8.57041E+05 ppm1 7.879 ppm2 0.570
ASSI {1702} (( resid 177 and name HN )) (( resid 177 and name HA )) 2.959 1.159 1.159 peak 4951 weight 1.00000E+00 volume 8.37195E+05 ppm1 8.077 ppm2 4.176
ASSI {1703} (( resid 177 and name HN )) ( resid 177 and name HG# ) 2.937 1.137 1.137 peak 4960 weight 1.00000E+00 volume 2.73605E+06 ppm1 8.076 ppm2 0.574
ASSI {1704} (( resid 177 and name HN )) (( resid 178 and name HB1 )) 3.333 1.633 3.283 peak 5434 weight 1.00000E+00 volume 3.28099E+05 ppm1 8.080 ppm2 1.850 !2
ASSI {1705} (( resid 178 and name HN )) (( resid 177 and name HN )) 2.583 0.883 1.923 peak 7452 weight 1.00000E+00 volume 2.92807E+06 ppm1 7.917 ppm2 8.065 !1
ASSI {1706} (( resid 178 and name HN )) (( resid 177 and name HA )) 2.373 0.5735 0.5735 peak 7454 weight 1.00000E+00 volume 6.57320E+06 ppm1 7.918 ppm2 4.188
ASSI {1707} (( resid 178 and name HN )) ( resid 177 and name HG# ) 2.733 0.933 0.933 peak 7465 weight 1.00000E+00 volume 5.32837E+06 ppm1 7.918 ppm2 0.575
ASSI {1708} ( resid 177 and name HG# ) (( resid 94 and name HN )) 3.589 1.889 5.779 peak 8111 weight 1.00000E+00 volume 5.14936E+05 ppm1 8.349 ppm2 0.568 !3
ASSI {1709} (( resid 178 and name HN )) (( resid 178 and name HA )) 2.435 0.635 0.635 peak 7455 weight 1.00000E+00 volume 5.09848E+06 ppm1 7.918 ppm2 4.090
ASSI {1710} (( resid 178 and name HN )) (( resid 178 and name HB1 )) 2.508 0.708 0.708 peak 7459 weight 1.00000E+00 volume 3.89807E+06 ppm1 7.918 ppm2 1.841
ASSI {1711} (( resid 178 and name HN )) (( resid 88 and name HG )) 3.217 1.417 1.417 peak 7460 weight 1.00000E+00 volume 4.43420E+05 ppm1 7.915 ppm2 1.584
OR {1711} (( resid 178 and name HN )) (( resid 88 and name HB1 ))
ASSI {1712} ( resid 88 and name HD1#) (( resid 178 and name HN )) 3.152 1.352 1.352 peak 7464 weight 1.00000E+00 volume 1.40867E+06 ppm1 7.919 ppm2 0.712
!ASSI {1713} (( resid 140 and name HN )) (( resid 149 and name HG2 )) 3.331 1.631 4.901 peak 8878 weight 1.00000E+00 volume 3.17892E+05 ppm1 8.966 ppm2 2.501 !5
!ASSI {1714} (( resid 39 and name HN )) (( resid 73 and name HZ3 )) 2.93 1.23 5.31 peak 7980 weight 1.00000E+00 volume 9.42294E+05 ppm1 8.394 ppm2 6.661 !5
!ASSI {1715} ( resid 6 and name HG2#) (( resid 4 and name HN )) 3.802 2.102 4.412 peak 5112 weight 1.00000E+00 volume 3.66272E+05 ppm1 8.227 ppm2 0.984 !4
!ASSI {1716} (( resid 37 and name HN )) (( resid 81 and name HA )) 3.474 1.774 4.825 peak 9017 weight 1.00000E+00 volume 2.26245E+05 ppm1 9.783 ppm2 3.370 !3
!ASSI {1717} (( resid 142 and name HN )) (( resid 150 and name HN )) 3.533 1.833 4.823 peak 9316 weight 1.00000E+00 volume 2.00318E+05 ppm1 8.738 ppm2 8.068 !3
!ASSI {1718} (( resid 166 and name HN )) (( resid 148 and name HD2 )) 3.421 1.721 5.151 peak 7819 weight 1.00000E+00 volume 2.52706E+05 ppm1 8.684 ppm2 3.112 !4
!ASSI {1719} ( resid 58 and name HE# ) (( resid 77 and name HN )) 3.423 1.723 5.133 peak 7227 weight 1.00000E+00 volume 4.97568E+05 ppm1 7.300 ppm2 6.826 !4
!ASSI {1720} (( resid 79 and name HN )) (( resid 76 and name HN )) 3.346 1.646 5.136 peak 7891 weight 1.00000E+00 volume 2.99087E+05 ppm1 7.879 ppm2 7.557 !5
!ASSI {1721} (( resid 109 and name HN )) (( resid 101 and name HN )) 3.392 1.692 4.992 peak 9182 weight 1.00000E+00 volume 2.71260E+05 ppm1 8.218 ppm2 7.876 !3
!ASSI {1722} (( resid 19 and name HE )) (( resid 21 and name HN )) 3.362 1.662 4.852 peak 8226 weight 1.00000E+00 volume 3.12563E+05 ppm1 8.933 ppm2 7.295 !3
!ASSI {1723} (( resid 9 and name HN )) (( resid 23 and name HB2 )) 3.408 1.708 5.068 peak 7424 weight 1.00000E+00 volume 2.59917E+05 ppm1 8.360 ppm2 2.445 !4
!ASSI {1724} (( resid 77 and name HN )) (( resid 51 and name HG2 )) 3.45 1.75 4.73 peak 7242 weight 1.00000E+00 volume 2.40125E+05 ppm1 7.294 ppm2 1.967 !4
!ASSI {1725} (( resid 61 and name HG11)) (( resid 176 and name HN )) 3.235 1.535 7.175 peak 5242 weight 1.00000E+00 volume 3.98981E+05 ppm1 7.878 ppm2 1.506 !4
!ASSI {1726} (( resid 5 and name HN )) (( resid 2 and name HN )) 3.449 1.749 4.819 peak 6574 weight 1.00000E+00 volume 2.67216E+05 ppm1 8.316 ppm2 8.707 !4
!ASSI {1727} (( resid 80 and name HN )) (( resid 52 and name HG1 )) 3.353 1.653 5.233 peak 7797 weight 1.00000E+00 volume 2.97679E+05 ppm1 7.143 ppm2 1.477 !3
!ASSI {1728} (( resid 139 and name HN )) (( resid 151 and name HG )) 3.401 1.701 5.101 peak 6888 weight 1.00000E+00 volume 2.52421E+05 ppm1 8.959 ppm2 1.349 !4
!ASSI {1729} (( resid 158 and name HN )) (( resid 163 and name HE3 )) 3.553 1.853 4.743 peak 4995 weight 1.00000E+00 volume 1.74468E+05 ppm1 8.982 ppm2 7.089 !4
!ASSI {1730} (( resid 51 and name HN )) (( resid 76 and name HB1 )) 3.2 1.5 5.381 peak 7522 weight 1.00000E+00 volume 4.34975E+05 ppm1 9.619 ppm2 1.450 !5
!ASSI {1731} (( resid 138 and name HN )) (( resid 152 and name HN )) 3.697 1.997 4.867 peak 11275 weight 1.00000E+00 volume 1.39876E+05 ppm1 9.458 ppm2 9.311 !4
!ASSI {1732} (( resid 80 and name HN )) (( resid 50 and name HB1 )) 3.216 1.516 6.127 peak 7788 weight 1.00000E+00 volume 3.99222E+05 ppm1 7.147 ppm2 3.210 !3
!ASSI {1733} (( resid 171 and name HN )) ( resid 143 and name HG# ) 3.336 1.636 4.866 peak 7643 weight 1.00000E+00 volume 3.04068E+05 ppm1 8.539 ppm2 2.036 !3
!ASSI {1734} (( resid 41 and name HN )) (( resid 47 and name HD1 )) 3.228 1.528 5.278 peak 8516 weight 1.00000E+00 volume 4.17297E+05 ppm1 9.033 ppm2 6.963 !3
!ASSI {1735} (( resid 78 and name HN )) ( resid 76 and name HD2#) 3.792 2.092 4.612 peak 5524 weight 1.00000E+00 volume 3.30206E+05 ppm1 7.714 ppm2 0.754 !4
!ASSI {1736} (( resid 144 and name HN )) (( resid 118 and name HG11)) 3.333 1.633 5.174 peak 6357 weight 1.00000E+00 volume 3.15327E+05 ppm1 9.675 ppm2 1.502 !5
!ASSI {1737} (( resid 15 and name HB2 )) (( resid 69 and name HN )) 3.381 1.681 5.362 peak 7390 weight 1.00000E+00 volume 2.84779E+05 ppm1 6.918 ppm2 2.823 !3
!ASSI {1738} (( resid 30 and name HN )) (( resid 50 and name HB1 )) 3.415 1.715 5.755 peak 9350 weight 1.00000E+00 volume 2.50276E+05 ppm1 8.627 ppm2 3.219 !3
!ASSI {1739} (( resid 39 and name HN )) (( resid 73 and name HE3 )) 3.521 1.821 5.011 peak 7986 weight 1.00000E+00 volume 2.06621E+05 ppm1 8.398 ppm2 6.404 !3
!ASSI {1740} (( resid 68 and name HG2 )) (( resid 72 and name HN )) 2.605 0.905 5.485 peak 8939 weight 1.00000E+00 volume 2.63207E+06 ppm1 8.027 ppm2 1.928 !5
!ASSI {1741} (( resid 121 and name HE21)) (( resid 112 and name HN )) 3.692 1.992 5.653 peak 5082 weight 1.00000E+00 volume 1.47781E+05 ppm1 8.170 ppm2 7.021 !3
!ASSI {1742} (( resid 138 and name HN )) (( resid 114 and name HB2 )) 3.289 1.589 5.999 peak 9115 weight 1.00000E+00 volume 3.31709E+05 ppm1 9.445 ppm2 2.564 !3
!ASSI {1743} (( resid 129 and name HN )) (( resid 160 and name HG2 )) 3.192 1.492 5.543 peak 6226 weight 1.00000E+00 volume 4.44338E+05 ppm1 8.014 ppm2 1.759 !3
!ASSI {1744} (( resid 140 and name HN )) (( resid 150 and name HA )) 3.438 1.738 4.988 peak 8869 weight 1.00000E+00 volume 2.35677E+05 ppm1 8.956 ppm2 4.936 !3
!ASSI {1745} (( resid 6 and name HN )) (( resid 3 and name HA )) 2.913 1.213 6.074 peak 8952 weight 1.00000E+00 volume 9.79204E+05 ppm1 8.125 ppm2 4.423 !3
!ASSI {1746} (( resid 39 and name HN )) (( resid 73 and name HB2 )) 3.369 1.669 6.259 peak 8004 weight 1.00000E+00 volume 2.73453E+05 ppm1 8.396 ppm2 3.465 !3
!ASSI {1747} (( resid 39 and name HN )) ( resid 8 and name HD1#) 4.042 2.342 5.601 peak 8026 weight 1.00000E+00 volume 2.15087E+05 ppm1 8.406 ppm2 -0.093 !3
!ASSI {1748} (( resid 26 and name HN )) ( resid 6 and name HG2#) 3.954 2.254 4.194 peak 9647 weight 1.00000E+00 volume 2.42461E+05 ppm1 8.174 ppm2 0.991 !2
!ASSI {1749} (( resid 56 and name HN )) ( resid 28 and name HB# ) 3.309 1.609 4.959 peak 5620 weight 1.00000E+00 volume 1.08167E+06 ppm1 6.353 ppm2 1.382 !3
!ASSI {1750} (( resid 80 and name HB1 )) (( resid 31 and name HN )) 3.408 1.708 5.288 peak 7969 weight 1.00000E+00 volume 2.64913E+05 ppm1 8.746 ppm2 1.564 !3
!ASSI {1751} (( resid 37 and name HN )) ( resid 49 and name HG1#) 3.985 2.285 5.735 peak 11251 weight 1.00000E+00 volume 2.38242E+05 ppm1 9.794 ppm2 1.094 !3
!ASSI {1752} (( resid 84 and name HN )) (( resid 47 and name HD1 )) 3.171 1.471 5.181 peak 7870 weight 1.00000E+00 volume 4.76818E+05 ppm1 10.100 ppm2 6.969 !3
!ASSI {1753} (( resid 57 and name HN )) (( resid 51 and name HA )) 3.253 1.553 4.893 peak 7554 weight 1.00000E+00 volume 3.88001E+05 ppm1 8.434 ppm2 4.752 !3
!ASSI {1754} (( resid 79 and name HN )) (( resid 52 and name HG1 )) 3.062 1.362 5.272 peak 7919 weight 1.00000E+00 volume 6.43416E+05 ppm1 7.870 ppm2 1.488 !3
!ASSI {1755} (( resid 73 and name HN )) (( resid 60 and name HB1 )) 3.099 1.399 5.339 peak 8304 weight 1.00000E+00 volume 5.63918E+05 ppm1 7.279 ppm2 2.338 !3
!ASSI {1756} ( resid 62 and name HD1#) (( resid 86 and name HN )) 3.81 2.11 5.28 peak 5478 weight 1.00000E+00 volume 3.16979E+05 ppm1 8.072 ppm2 0.267 !3
!ASSI {1757} (( resid 80 and name HN )) (( resid 77 and name HB2 )) 3.216 1.516 6.047 peak 7787 weight 1.00000E+00 volume 3.99222E+05 ppm1 7.149 ppm2 3.263 !3
!ASSI {1758} (( resid 114 and name HN )) (( resid 112 and name HB )) 3.069 1.369 5.308 peak 8332 weight 1.00000E+00 volume 6.40449E+05 ppm1 8.335 ppm2 4.967 !2
!ASSI {1759} (( resid 113 and name HN )) (( resid 121 and name HG1 )) 3.078 1.378 7.348 peak 6134 weight 1.00000E+00 volume 5.86104E+05 ppm1 8.446 ppm2 1.178 !3
!ASSI {1760} (( resid 173 and name HB1 )) (( resid 117 and name HN )) 3.403 1.703 5.203 peak 9289 weight 1.00000E+00 volume 2.85689E+05 ppm1 7.176 ppm2 3.735 !3
!ASSI {1761} (( resid 151 and name HN )) (( resid 148 and name HD1 )) 3.538 1.838 6.938 peak 10774 weight 1.00000E+00 volume 2.03388E+05 ppm1 8.282 ppm2 3.250 !4
!ASSI {1762} (( resid 46 and name HN )) ( resid 4 and name HG2#) 3.961 2.261 4.101 peak 8152 weight 1.00000E+00 volume 2.46945E+05 ppm1 8.071 ppm2 1.230 !3
!ASSI {1763} (( resid 112 and name HN )) ( resid 175 and name HD# ) 3.624 1.924 4.674 peak 5090 weight 1.00000E+00 volume 1.75277E+05 ppm1 8.165 ppm2 2.786 !3
!ASSI {1764} ( resid 170 and name HG1#) (( resid 173 and name HN )) 3.946 2.246 4.306 peak 6542 weight 1.00000E+00 volume 2.38240E+05 ppm1 8.944 ppm2 0.472 !3
!ASSI {1765} (( resid 122 and name HB1 )) (( resid 117 and name HN )) 3.083 1.383 6.494 peak 9297 weight 1.00000E+00 volume 6.13145E+05 ppm1 7.176 ppm2 2.376 !3
!ASSI {1766} (( resid 150 and name HB1 )) (( resid 167 and name HN )) 3.372 1.672 5.181 peak 9140 weight 1.00000E+00 volume 2.76879E+05 ppm1 7.642 ppm2 3.564 !3
!ASSI {1767} (( resid 157 and name HN )) (( resid 132 and name HA )) 3.429 1.729 4.659 peak 9365 weight 1.00000E+00 volume 2.45391E+05 ppm1 8.152 ppm2 4.170 !3
!ASSI {1768} (( resid 29 and name HN )) ( resid 26 and name HB# ) 2.99 1.29 5.39 peak 6082 weight 1.00000E+00 volume 7.62232E+05 ppm1 7.629 ppm2 2.890 !4
!ASSI {1769} (( resid 42 and name HN )) ( resid 49 and name HG2#) 3.788 2.088 4.678 peak 5341 weight 1.00000E+00 volume 3.53525E+05 ppm1 9.324 ppm2 0.816 !3
!ASSI {1770} (( resid 151 and name HN )) (( resid 137 and name HN )) 3.451 1.751 4.561 peak 10762 weight 1.00000E+00 volume 2.45283E+05 ppm1 8.281 ppm2 7.899 !3
!ASSI {1771} (( resid 8 and name HN )) (( resid 10 and name HB1 )) 3.603 1.903 6.182 peak 7700 weight 1.00000E+00 volume 1.70894E+05 ppm1 8.460 ppm2 2.560 !3
!ASSI {1772} (( resid 23 and name HN )) (( resid 7 and name HN )) 3.032 1.332 5.072 peak 8721 weight 1.00000E+00 volume 6.78637E+05 ppm1 8.745 ppm2 8.590 !3
!ASSI {1773} (( resid 25 and name HB1 )) (( resid 6 and name HN )) 3.42 1.72 6.54 peak 8958 weight 1.00000E+00 volume 2.66007E+05 ppm1 8.123 ppm2 3.271 !2
!ASSI {1774} (( resid 80 and name HB1 )) (( resid 51 and name HN )) 3.489 1.789 4.548 peak 7521 weight 1.00000E+00 volume 2.14795E+05 ppm1 9.623 ppm2 1.574 !3
!ASSI {1775} (( resid 71 and name HN )) (( resid 68 and name HD1 )) 3.291 1.591 6.071 peak 9252 weight 1.00000E+00 volume 3.55785E+05 ppm1 8.524 ppm2 3.937 !3
!ASSI {1776} (( resid 23 and name HN )) (( resid 10 and name HB1 )) 3.361 1.661 5.421 peak 8740 weight 1.00000E+00 volume 2.90407E+05 ppm1 8.748 ppm2 2.577 !3
!ASSI {1777} (( resid 37 and name HN )) (( resid 77 and name HB1 )) 3.404 1.704 4.984 peak 9018 weight 1.00000E+00 volume 2.54205E+05 ppm1 9.776 ppm2 2.885 !3
!ASSI {1778} (( resid 113 and name HA )) (( resid 94 and name HN )) 2.994 1.294 5.183 peak 8103 weight 1.00000E+00 volume 6.81416E+05 ppm1 8.372 ppm2 4.728 !3
!ASSI {1779} (( resid 98 and name HG12)) (( resid 157 and name HN )) 3.253 1.553 6.043 peak 9374 weight 1.00000E+00 volume 3.75385E+05 ppm1 8.170 ppm2 1.371 !3
!ASSI {1780} (( resid 6 and name HN )) (( resid 87 and name HA )) 3.297 1.597 4.817 peak 8953 weight 1.00000E+00 volume 3.57451E+05 ppm1 8.128 ppm2 4.662 !2
!ASSI {1781} (( resid 66 and name HN )) ( resid 72 and name HD# ) 3.444 1.744 4.693 peak 6602 weight 1.00000E+00 volume 2.33247E+05 ppm1 8.328 ppm2 3.432 !2
!ASSI {1782} (( resid 173 and name HN )) (( resid 139 and name HZ )) 3.391 1.691 4.991 peak 6513 weight 1.00000E+00 volume 2.75558E+05 ppm1 8.939 ppm2 6.272 !2
!ASSI {1783} (( resid 157 and name HN )) (( resid 155 and name HN )) 3.462 1.762 4.572 peak 7445 weight 1.00000E+00 volume 2.40112E+05 ppm1 9.655 ppm2 8.153 !2
!ASSI {1784} (( resid 62 and name HB2 )) (( resid 46 and name HN )) 3.117 1.417 5.757 peak 8151 weight 1.00000E+00 volume 5.70491E+05 ppm1 8.072 ppm2 1.344 !3
!ASSI {1785} (( resid 160 and name HD2 )) (( resid 164 and name HN )) 3.412 1.712 5.081 peak 6445 weight 1.00000E+00 volume 2.63258E+05 ppm1 7.806 ppm2 3.423 !3
!ASSI {1786} (( resid 21 and name HN )) (( resid 13 and name HN )) 3.402 1.702 4.742 peak 8224 weight 1.00000E+00 volume 2.65030E+05 ppm1 8.931 ppm2 8.054 !3
!ASSI {1787} (( resid 23 and name HN )) ( resid 34 and name HD2#) 4.008 2.308 4.148 peak 8748 weight 1.00000E+00 volume 2.17534E+05 ppm1 8.743 ppm2 0.869 !2
!ASSI {1788} (( resid 41 and name HN )) ( resid 49 and name HG2#) 3.738 2.038 5.018 peak 8537 weight 1.00000E+00 volume 3.58642E+05 ppm1 9.037 ppm2 0.840 !3
!ASSI {1789} (( resid 151 and name HN )) ( resid 136 and name HG2#) 3.729 2.029 4.829 peak 10783 weight 1.00000E+00 volume 3.84434E+05 ppm1 8.282 ppm2 0.894 !2
!ASSI {1790} (( resid 175 and name HN )) (( resid 138 and name HG12)) 3.349 1.649 5.419 peak 9483 weight 1.00000E+00 volume 2.71254E+05 ppm1 8.503 ppm2 1.500 !3
!ASSI {1791} (( resid 19 and name HN )) ( resid 35 and name HB# ) 3.392 1.692 6.872 peak 6707 weight 1.00000E+00 volume 3.12172E+05 ppm1 8.509 ppm2 3.955 !3
!ASSI {1792} (( resid 41 and name HB2 )) (( resid 23 and name HN )) 3.316 1.616 7.256 peak 8744 weight 1.00000E+00 volume 3.21304E+05 ppm1 8.749 ppm2 1.701 !4
!ASSI {1793} (( resid 50 and name HN )) (( resid 73 and name HZ2 )) 3.503 1.803 7.603 peak 9519 weight 1.00000E+00 volume 2.19687E+05 ppm1 8.877 ppm2 7.289 !4
!ASSI {1794} (( resid 52 and name HN )) (( resid 73 and name HH2 )) 3.337 1.637 7.067 peak 8371 weight 1.00000E+00 volume 3.07637E+05 ppm1 8.267 ppm2 6.674 !3
!ASSI {1795} (( resid 145 and name HN )) (( resid 118 and name HG12)) 3.457 1.757 7.177 peak 8690 weight 1.00000E+00 volume 2.26809E+05 ppm1 7.892 ppm2 1.063 !4
!ASSI {1796} (( resid 171 and name HN )) (( resid 150 and name HN )) 3.542 1.842 6.922 peak 9314 weight 1.00000E+00 volume 1.95402E+05 ppm1 8.740 ppm2 8.518 !4
ASSI {0} (( resid 47 and name HE1 )) ( resid 10 and name HE# ) 3.103 1.403 5.373 peak 10284 weight 1.00000E+00 volume 1.22393E+06 ppm1 9.459 ppm2 7.069 !3
ASSI {1} (( resid 11 and name HB2 )) (( resid 38 and name HD21)) 3.375 1.675 3.245 peak 5450 weight 1.00000E+00 volume 2.54644E+05 ppm1 8.546 ppm2 3.207 !1
ASSI {2} (( resid 11 and name HB2 )) (( resid 38 and name HD22)) 3.362 1.662 5.402 peak 11569 weight 1.00000E+00 volume 2.96207E+05 ppm1 8.158 ppm2 3.213 !3
ASSI {3} (( resid 15 and name HD22)) (( resid 14 and name HB2 )) 3.037 1.236 1.236 peak 4931 weight 1.00000E+00 volume 7.11681E+05 ppm1 6.786 ppm2 1.687
ASSI {4} (( resid 14 and name HB1 )) (( resid 38 and name HD21)) 3.476 1.776 3.196 peak 5039 weight 1.00000E+00 volume 2.20613E+05 ppm1 8.548 ppm2 1.832 !2
ASSI {5} (( resid 15 and name HD22)) ( resid 14 and name HE# ) 3.276 1.476 1.476 peak 5426 weight 1.00000E+00 volume 3.62727E+05 ppm1 6.787 ppm2 2.971
ASSI {6} (( resid 15 and name HD22)) (( resid 14 and name HG1 )) 3.378 1.678 2.078 peak 5427 weight 1.00000E+00 volume 2.87012E+05 ppm1 6.782 ppm2 1.456 !1
ASSI {7} (( resid 14 and name HB2 )) (( resid 17 and name HE21)) 3.272 1.572 2.013 peak 6766 weight 1.00000E+00 volume 3.44766E+05 ppm1 7.221 ppm2 1.697 !1
ASSI {8} (( resid 15 and name HB1 )) (( resid 15 and name HD21)) 2.648 0.848 0.848 peak 4892 weight 1.00000E+00 volume 2.38940E+06 ppm1 7.512 ppm2 2.528
ASSI {9} (( resid 15 and name HD21)) (( resid 15 and name HD22)) 2.039 0.239 0.239 peak 4899 weight 1.00000E+00 volume 3.27871E+07 ppm1 7.512 ppm2 6.788
ASSI {10} (( resid 15 and name HB2 )) (( resid 15 and name HD22)) 2.867 1.067 1.067 peak 4909 weight 1.00000E+00 volume 1.19178E+06 ppm1 6.786 ppm2 2.817
ASSI {11} (( resid 15 and name HB1 )) (( resid 15 and name HD22)) 2.681 0.981 2.001 peak 4910 weight 1.00000E+00 volume 2.13042E+06 ppm1 6.786 ppm2 2.531 !2
ASSI {12} (( resid 15 and name HD22)) (( resid 68 and name HB2 )) 3.591 1.792 1.792 peak 4930 weight 1.00000E+00 volume 1.78141E+05 ppm1 6.788 ppm2 2.098
ASSI {13} (( resid 15 and name HD21)) (( resid 17 and name HE21)) 2.931 1.231 1.861 peak 5423 weight 1.00000E+00 volume 9.74897E+05 ppm1 7.514 ppm2 7.208 !1
ASSI {14} (( resid 15 and name HD22)) (( resid 17 and name HE21)) 2.699 0.999 2.759 peak 6743 weight 1.00000E+00 volume 2.20980E+06 ppm1 7.212 ppm2 6.799 !2
ASSI {15} (( resid 17 and name HE22)) (( resid 15 and name HD22)) 2.689 0.989 2.469 peak 6744 weight 1.00000E+00 volume 1.90011E+06 ppm1 6.916 ppm2 6.801 !2
ASSI {16} (( resid 15 and name HB2 )) (( resid 17 and name HE22)) 3.025 1.325 1.725 peak 6750 weight 1.00000E+00 volume 7.65328E+05 ppm1 6.914 ppm2 2.814 !1
ASSI {17} (( resid 15 and name HB2 )) (( resid 17 and name HE21)) 2.928 1.128 1.128 peak 6751 weight 1.00000E+00 volume 9.53970E+05 ppm1 7.216 ppm2 2.822
ASSI {18} (( resid 15 and name HB1 )) (( resid 17 and name HE21)) 2.998 1.198 1.198 peak 6754 weight 1.00000E+00 volume 7.99682E+05 ppm1 7.216 ppm2 2.526
ASSI {19} (( resid 15 and name HB1 )) (( resid 17 and name HE22)) 3.157 1.357 1.357 peak 6755 weight 1.00000E+00 volume 4.96842E+05 ppm1 6.915 ppm2 2.531
ASSI {20} (( resid 17 and name HE21)) (( resid 16 and name HB1 )) 3.261 1.561 4.761 peak 6763 weight 1.00000E+00 volume 3.99097E+05 ppm1 7.218 ppm2 2.013 !3
ASSI {21} (( resid 17 and name HE22)) (( resid 17 and name HE21)) 1.957 0.1565 0.1565 peak 6745 weight 1.00000E+00 volume 5.13175E+07 ppm1 6.915 ppm2 7.211
ASSI {22} (( resid 17 and name HB2 )) (( resid 17 and name HE22)) 2.607 0.807 0.807 peak 6756 weight 1.00000E+00 volume 2.73229E+06 ppm1 6.916 ppm2 2.290
OR {22} (( resid 17 and name HG2 )) (( resid 17 and name HE22))
ASSI {23} (( resid 17 and name HG1 )) (( resid 17 and name HE22)) 2.784 1.084 1.514 peak 6757 weight 1.00000E+00 volume 1.43530E+06 ppm1 6.914 ppm2 2.359 !1
ASSI {24} (( resid 17 and name HE22)) (( resid 69 and name HG1 )) 3.398 1.698 5.858 peak 6762 weight 1.00000E+00 volume 2.48909E+05 ppm1 6.915 ppm2 1.940 !4
ASSI {25} (( resid 17 and name HB1 )) (( resid 17 and name HE22)) 3.083 1.383 1.873 peak 6764 weight 1.00000E+00 volume 6.00640E+05 ppm1 6.913 ppm2 1.774 !1
ASSI {26} (( resid 17 and name HB1 )) (( resid 17 and name HE21)) 3.002 1.202 1.202 peak 6765 weight 1.00000E+00 volume 7.77067E+05 ppm1 7.218 ppm2 1.794
ASSI {27} (( resid 54 and name HD22)) ( resid 28 and name HB# ) 3.667 1.967 4.177 peak 8618 weight 1.00000E+00 volume 4.35419E+05 ppm1 6.799 ppm2 1.386 !3
ASSI {28} (( resid 54 and name HD21)) ( resid 28 and name HB# ) 3.885 2.185 3.165 peak 8619 weight 1.00000E+00 volume 2.73614E+05 ppm1 7.381 ppm2 1.388 !2
ASSI {29} (( resid 36 and name HE )) (( resid 38 and name HD21)) 3.628 1.928 2.978 peak 5020 weight 1.00000E+00 volume 1.62579E+05 ppm1 8.543 ppm2 6.776 !1
ASSI {30} (( resid 38 and name HD22)) (( resid 36 and name HE )) 3.843 2.043 2.043 peak 11565 weight 1.00000E+00 volume 1.06756E+05 ppm1 8.157 ppm2 6.780
ASSI {31} (( resid 38 and name HD22)) (( resid 36 and name HB1 )) 3.648 1.848 1.848 peak 11573 weight 1.00000E+00 volume 1.49524E+05 ppm1 8.155 ppm2 2.077
ASSI {32} (( resid 78 and name HB1 )) (( resid 38 and name HD21)) 3.631 1.931 3.051 peak 5032 weight 1.00000E+00 volume 1.64062E+05 ppm1 8.539 ppm2 2.581 !2
ASSI {33} (( resid 38 and name HD22)) (( resid 38 and name HD21)) 2.835 1.035 1.035 peak 11564 weight 1.00000E+00 volume 1.27775E+06 ppm1 8.157 ppm2 8.537
ASSI {34} (( resid 38 and name HD22)) (( resid 78 and name HB1 )) 3.575 1.776 1.776 peak 11571 weight 1.00000E+00 volume 1.87007E+05 ppm1 8.156 ppm2 2.578
ASSI {35} ( resid 42 and name HG2#) (( resid 64 and name HE21)) 3.968 2.168 2.168 peak 6016 weight 1.00000E+00 volume 2.37343E+05 ppm1 7.576 ppm2 1.068
ASSI {36} (( resid 64 and name HE22)) (( resid 43 and name HG1 )) 2.965 1.265 3.775 peak 6008 weight 1.00000E+00 volume 7.25065E+05 ppm1 6.916 ppm2 2.167 !3
ASSI {37} (( resid 64 and name HE21)) (( resid 43 and name HG1 )) 2.998 1.298 4.598 peak 6009 weight 1.00000E+00 volume 7.60496E+05 ppm1 7.572 ppm2 2.157 !3
ASSI {38} (( resid 47 and name HE1 )) (( resid 43 and name HB1 )) 3.495 1.795 4.775 peak 6394 weight 1.00000E+00 volume 2.17097E+05 ppm1 9.462 ppm2 2.068 !3
ASSI {39} (( resid 44 and name HA1 )) (( resid 64 and name HE21)) 3.083 1.383 3.074 peak 5995 weight 1.00000E+00 volume 6.10975E+05 ppm1 7.571 ppm2 4.089 !2
ASSI {40} (( resid 64 and name HE22)) (( resid 44 and name HA1 )) 3.067 1.367 4.277 peak 5998 weight 1.00000E+00 volume 6.43870E+05 ppm1 6.921 ppm2 4.091 !2
ASSI {41} (( resid 47 and name HE1 )) (( resid 45 and name HA1 )) 3.134 1.434 3.254 peak 6389 weight 1.00000E+00 volume 5.52156E+05 ppm1 9.455 ppm2 3.838 !2
ASSI {42} (( resid 47 and name HE1 )) (( resid 47 and name HB1 )) 3.561 1.761 1.761 peak 6390 weight 1.00000E+00 volume 1.84942E+05 ppm1 9.472 ppm2 2.910
ASSI {43} (( resid 7 and name HE1 )) (( resid 47 and name HE1 )) 3.457 1.757 3.587 peak 6391 weight 1.00000E+00 volume 2.76351E+05 ppm1 9.463 ppm2 2.692 !2
ASSI {44} (( resid 47 and name HE1 )) (( resid 7 and name HD2 )) 3.371 1.671 3.911 peak 6397 weight 1.00000E+00 volume 2.95780E+05 ppm1 9.454 ppm2 1.489 !3
ASSI {45} (( resid 47 and name HE1 )) (( resid 7 and name HG1 )) 3.321 1.521 1.521 peak 6398 weight 1.00000E+00 volume 3.40783E+05 ppm1 9.455 ppm2 1.213
ASSI {46} (( resid 47 and name HE1 )) ( resid 6 and name HG2#) 3.168 1.368 1.368 peak 6399 weight 1.00000E+00 volume 1.46083E+06 ppm1 9.462 ppm2 0.992
ASSI {47} ( resid 9 and name HG2#) (( resid 47 and name HE1 )) 4.155 2.455 4.376 peak 6403 weight 1.00000E+00 volume 1.76630E+05 ppm1 9.449 ppm2 0.542 !2
ASSI {48} ( resid 85 and name HB# ) (( resid 47 and name HE1 )) 3.889 2.089 2.089 peak 6404 weight 1.00000E+00 volume 2.79025E+05 ppm1 9.459 ppm2 0.131
ASSI {49} (( resid 47 and name HE1 )) ( resid 8 and name HD1#) 3.823 2.023 2.023 peak 6405 weight 1.00000E+00 volume 3.28182E+05 ppm1 9.463 ppm2 -0.087
ASSI {50} (( resid 47 and name HE1 )) (( resid 8 and name HB )) 3.252 1.452 1.452 peak 6406 weight 1.00000E+00 volume 3.97262E+05 ppm1 9.459 ppm2 -0.386
ASSI {51} (( resid 47 and name HE1 )) ( resid 8 and name HG2#) 3.78 1.98 1.98 peak 6407 weight 1.00000E+00 volume 3.58407E+05 ppm1 9.464 ppm2 -0.551
ASSI {52} (( resid 8 and name HG12)) (( resid 47 and name HE1 )) 3.615 1.915 2.656 peak 6408 weight 1.00000E+00 volume 1.64515E+05 ppm1 9.467 ppm2 -0.765 !1
ASSI {53} (( resid 53 and name HB2 )) (( resid 54 and name HD21)) 3.376 1.576 1.576 peak 8614 weight 1.00000E+00 volume 2.79822E+05 ppm1 7.386 ppm2 2.151
ASSI {54} (( resid 53 and name HB1 )) (( resid 54 and name HD21)) 3.231 1.531 2.591 peak 8615 weight 1.00000E+00 volume 4.02757E+05 ppm1 7.384 ppm2 1.606 !1
ASSI {55} (( resid 81 and name HB1 )) (( resid 54 and name HD21)) 3.492 1.792 5.292 peak 8605 weight 1.00000E+00 volume 2.25735E+05 ppm1 7.372 ppm2 2.983 !3
ASSI {56} (( resid 54 and name HD22)) (( resid 54 and name HB1 )) 2.643 0.943 2.314 peak 8607 weight 1.00000E+00 volume 2.38473E+06 ppm1 6.797 ppm2 2.663 !2
ASSI {57} (( resid 54 and name HD22)) (( resid 54 and name HB2 )) 2.843 1.143 1.463 peak 8608 weight 1.00000E+00 volume 1.19554E+06 ppm1 6.800 ppm2 2.727 !1
ASSI {58} (( resid 54 and name HB2 )) (( resid 54 and name HD21)) 2.78 0.98 0.98 peak 8609 weight 1.00000E+00 volume 1.42157E+06 ppm1 7.388 ppm2 2.726
ASSI {59} ( resid 56 and name HB# ) (( resid 54 and name HD21)) 4.096 2.396 3.266 peak 8620 weight 1.00000E+00 volume 1.90818E+05 ppm1 7.387 ppm2 1.252 !1
ASSI {60} (( resid 64 and name HE21)) (( resid 63 and name HB1 )) 2.992 1.292 5.632 peak 6010 weight 1.00000E+00 volume 7.70214E+05 ppm1 7.570 ppm2 2.096 !2
ASSI {61} (( resid 64 and name HE22)) (( resid 64 and name HE21)) 1.962 0.262 1.042 peak 5977 weight 1.00000E+00 volume 5.08473E+07 ppm1 7.573 ppm2 6.913 !1
ASSI {62} (( resid 64 and name HE22)) (( resid 65 and name HA2 )) 3.154 1.353 1.353 peak 6000 weight 1.00000E+00 volume 4.46372E+05 ppm1 6.916 ppm2 3.875
ASSI {63} (( resid 64 and name HE21)) (( resid 65 and name HA2 )) 3.301 1.501 1.501 peak 6001 weight 1.00000E+00 volume 3.39399E+05 ppm1 7.574 ppm2 3.891
ASSI {64} (( resid 64 and name HG2 )) (( resid 64 and name HE21)) 2.592 0.792 0.792 peak 6005 weight 1.00000E+00 volume 2.89728E+06 ppm1 7.572 ppm2 2.313
ASSI {65} (( resid 64 and name HE22)) (( resid 64 and name HG2 )) 2.708 0.908 0.908 peak 6006 weight 1.00000E+00 volume 1.86974E+06 ppm1 6.922 ppm2 2.316
ASSI {66} (( resid 71 and name HE22)) ( resid 70 and name HE# ) 3.603 1.803 1.803 peak 6032 weight 1.00000E+00 volume 3.45165E+05 ppm1 6.216 ppm2 6.538
ASSI {67} (( resid 71 and name HE21)) ( resid 70 and name HE# ) 3.668 1.968 2.628 peak 10164 weight 1.00000E+00 volume 2.92946E+05 ppm1 7.169 ppm2 6.529 !1
ASSI {68} (( resid 71 and name HE22)) (( resid 71 and name HE21)) 2.115 0.3145 0.3145 peak 6031 weight 1.00000E+00 volume 2.13731E+07 ppm1 7.176 ppm2 6.212
ASSI {69} (( resid 71 and name HE22)) (( resid 71 and name HG2 )) 2.736 1.036 1.607 peak 6041 weight 1.00000E+00 volume 1.74817E+06 ppm1 6.215 ppm2 2.095 !1
ASSI {70} (( resid 73 and name HB2 )) (( resid 73 and name HE1 )) 3.494 1.694 1.694 peak 6633 weight 1.00000E+00 volume 2.25478E+05 ppm1 9.964 ppm2 3.462
ASSI {71} (( resid 77 and name HD21)) (( resid 76 and name HB2 )) 3.465 1.765 3.685 peak 5186 weight 1.00000E+00 volume 2.23027E+05 ppm1 7.860 ppm2 1.307 !3
ASSI {72} (( resid 77 and name HD22)) (( resid 76 and name HB1 )) 3.52 1.82 4.94 peak 5471 weight 1.00000E+00 volume 1.91251E+05 ppm1 7.216 ppm2 1.435 !1
ASSI {73} (( resid 77 and name HD22)) (( resid 77 and name HD21)) 2.557 0.757 0.757 peak 5161 weight 1.00000E+00 volume 3.16368E+06 ppm1 7.855 ppm2 7.206
ASSI {74} (( resid 77 and name HD22)) (( resid 77 and name HB2 )) 3.023 1.223 1.223 peak 5174 weight 1.00000E+00 volume 7.21176E+05 ppm1 7.213 ppm2 3.274
ASSI {75} (( resid 77 and name HB2 )) (( resid 77 and name HD21)) 3.065 1.265 1.265 peak 5175 weight 1.00000E+00 volume 6.06010E+05 ppm1 7.859 ppm2 3.266
ASSI {76} (( resid 77 and name HD22)) (( resid 79 and name HD1 )) 3.411 1.711 3.321 peak 5177 weight 1.00000E+00 volume 2.57035E+05 ppm1 7.216 ppm2 3.179 !2
ASSI {77} (( resid 77 and name HD22)) (( resid 77 and name HB1 )) 3.123 1.324 1.324 peak 5178 weight 1.00000E+00 volume 5.45652E+05 ppm1 7.213 ppm2 2.857
ASSI {78} (( resid 77 and name HD22)) ( resid 79 and name HG# ) 3.462 1.762 2.742 peak 5182 weight 1.00000E+00 volume 2.31634E+05 ppm1 7.213 ppm2 1.617 !2
ASSI {79} (( resid 77 and name HD22)) (( resid 79 and name HB1 )) 3.455 1.755 2.765 peak 5470 weight 1.00000E+00 volume 2.20753E+05 ppm1 7.214 ppm2 1.823 !2
ASSI {80} (( resid 93 and name HE21)) (( resid 93 and name HE22)) 1.886 0.086 0.086 peak 4898 weight 1.00000E+00 volume 8.18122E+07 ppm1 7.515 ppm2 6.872
ASSI {81} (( resid 93 and name HE21)) ( resid 94 and name HD# ) 3.054 1.354 3.124 peak 4900 weight 1.00000E+00 volume 1.42704E+06 ppm1 7.515 ppm2 6.651 !2
ASSI {82} (( resid 93 and name HE22)) (( resid 93 and name HG2 )) 2.883 1.183 2.033 peak 4911 weight 1.00000E+00 volume 1.09927E+06 ppm1 6.873 ppm2 2.299 !1
ASSI {83} (( resid 93 and name HE21)) (( resid 93 and name HG2 )) 2.817 1.017 1.017 peak 4914 weight 1.00000E+00 volume 1.31912E+06 ppm1 7.518 ppm2 2.308
ASSI {84} (( resid 93 and name HE21)) (( resid 93 and name HG1 )) 2.586 0.786 0.786 peak 4915 weight 1.00000E+00 volume 2.97699E+06 ppm1 7.515 ppm2 2.256
ASSI {85} (( resid 93 and name HE22)) (( resid 93 and name HB2 )) 3.451 1.651 1.651 peak 4919 weight 1.00000E+00 volume 2.29150E+05 ppm1 6.872 ppm2 1.954
ASSI {86} (( resid 93 and name HE22)) (( resid 93 and name HB1 )) 3.471 1.671 1.671 peak 4920 weight 1.00000E+00 volume 2.29174E+05 ppm1 6.879 ppm2 1.778
ASSI {87} (( resid 97 and name HE22)) ( resid 99 and name HE# ) 2.798 1.098 1.838 peak 5823 weight 1.00000E+00 volume 2.80330E+06 ppm1 6.401 ppm2 6.398 !1
ASSI {88} (( resid 97 and name HE22)) (( resid 97 and name HE21)) 2.637 0.8375 0.8375 peak 5825 weight 1.00000E+00 volume 2.40620E+06 ppm1 6.401 ppm2 7.902
ASSI {89} (( resid 97 and name HE22)) (( resid 97 and name HG1 )) 3.096 1.296 1.296 peak 5829 weight 1.00000E+00 volume 5.79842E+05 ppm1 6.407 ppm2 2.170
ASSI {90} (( resid 107 and name HE21)) ( resid 109 and name HE# ) 2.053 0.353 1.553 peak 5275 weight 1.00000E+00 volume 6.52108E+07 ppm1 6.924 ppm2 6.921 !1
ASSI {91} (( resid 107 and name HE21)) (( resid 107 and name HB2 )) 3.096 1.296 1.296 peak 5283 weight 1.00000E+00 volume 5.72906E+05 ppm1 6.920 ppm2 2.064
ASSI {92} (( resid 107 and name HE21)) (( resid 107 and name HB1 )) 2.509 0.7085 0.7085 peak 5285 weight 1.00000E+00 volume 3.89115E+06 ppm1 6.921 ppm2 1.847
OR {92} (( resid 107 and name HE21)) (( resid 107 and name HG1 ))
ASSI {93} (( resid 107 and name HE21)) ( resid 108 and name HB# ) 3.162 1.462 1.891 peak 5287 weight 1.00000E+00 volume 4.87819E+05 ppm1 6.921 ppm2 1.518 !1
ASSI {94} (( resid 107 and name HE21)) (( resid 108 and name HG1 )) 3.373 1.673 3.563 peak 5288 weight 1.00000E+00 volume 2.94870E+05 ppm1 6.918 ppm2 1.397 !2
ASSI {95} (( resid 97 and name HE22)) ( resid 108 and name HE# ) 3.556 1.756 1.756 peak 5833 weight 1.00000E+00 volume 5.66662E+05 ppm1 6.402 ppm2 1.785
ASSI {96} (( resid 121 and name HE22)) (( resid 111 and name HB )) 3.291 1.491 1.491 peak 6779 weight 1.00000E+00 volume 3.78338E+05 ppm1 6.807 ppm2 4.407
ASSI {97} (( resid 93 and name HE22)) ( resid 112 and name HG2#) 3.926 2.126 2.126 peak 4924 weight 1.00000E+00 volume 2.84037E+05 ppm1 6.878 ppm2 1.493
ASSI {98} (( resid 93 and name HE22)) (( resid 112 and name HB )) 3.527 1.727 1.727 peak 5412 weight 1.00000E+00 volume 2.19846E+05 ppm1 6.872 ppm2 4.950
ASSI {99} (( resid 113 and name HB2 )) (( resid 121 and name HE22)) 3.293 1.593 3.523 peak 6790 weight 1.00000E+00 volume 3.57476E+05 ppm1 6.803 ppm2 1.921 !2
ASSI {100} (( resid 121 and name HE21)) (( resid 113 and name HB2 )) 3.304 1.604 4.094 peak 6792 weight 1.00000E+00 volume 3.40357E+05 ppm1 7.050 ppm2 1.923 !3
ASSI {101} (( resid 121 and name HE22)) (( resid 116 and name HD1 )) 3.343 1.643 4.513 peak 6784 weight 1.00000E+00 volume 3.26810E+05 ppm1 6.801 ppm2 3.473 !3
ASSI {102} ( resid 118 and name HD1#) (( resid 171 and name HE22)) 4.21 2.409 2.409 peak 5384 weight 1.00000E+00 volume 1.75129E+05 ppm1 7.107 ppm2 0.649
ASSI {103} (( resid 137 and name HE1 )) (( resid 118 and name HG11)) 3.421 1.721 4.501 peak 5843 weight 1.00000E+00 volume 2.49248E+05 ppm1 9.057 ppm2 1.520 !4
ASSI {104} (( resid 121 and name HE21)) (( resid 121 and name HE22)) 1.969 0.169 0.169 peak 6767 weight 1.00000E+00 volume 4.86672E+07 ppm1 7.049 ppm2 6.799
ASSI {105} (( resid 121 and name HE21)) ( resid 122 and name HD# ) 3.362 1.562 1.562 peak 6769 weight 1.00000E+00 volume 6.10305E+05 ppm1 7.051 ppm2 6.566
ASSI {106} (( resid 121 and name HE22)) (( resid 121 and name HG1 )) 2.715 1.015 1.524 peak 6799 weight 1.00000E+00 volume 2.00389E+06 ppm1 6.801 ppm2 1.169 !1
ASSI {107} (( resid 121 and name HE21)) (( resid 121 and name HG1 )) 2.642 0.842 0.842 peak 6800 weight 1.00000E+00 volume 2.44195E+06 ppm1 7.049 ppm2 1.172
ASSI {108} (( resid 121 and name HE21)) (( resid 121 and name HB1 )) 3.342 1.542 1.542 peak 6802 weight 1.00000E+00 volume 3.19654E+05 ppm1 7.048 ppm2 0.879
ASSI {109} (( resid 121 and name HE22)) (( resid 121 and name HB1 )) 3.361 1.561 1.561 peak 6804 weight 1.00000E+00 volume 2.77211E+05 ppm1 6.804 ppm2 0.876
ASSI {110} (( resid 121 and name HE22)) ( resid 96 and name HG2#) 4.091 2.292 2.292 peak 6806 weight 1.00000E+00 volume 1.87418E+05 ppm1 6.809 ppm2 -0.430
ASSI {111} (( resid 124 and name HB1 )) (( resid 171 and name HE22)) 3.269 1.569 3.509 peak 5520 weight 1.00000E+00 volume 3.72275E+05 ppm1 7.109 ppm2 2.188 !2
ASSI {112} (( resid 127 and name HG11)) (( resid 137 and name HE1 )) 3.088 1.388 5.768 peak 5844 weight 1.00000E+00 volume 5.66903E+05 ppm1 9.063 ppm2 0.847 !2
ASSI {113} (( resid 97 and name HE21)) ( resid 133 and name HD# ) 3.295 1.595 3.384 peak 5836 weight 1.00000E+00 volume 1.07642E+06 ppm1 7.903 ppm2 0.749 !2
ASSI {114} (( resid 97 and name HE22)) ( resid 133 and name HD# ) 3.534 1.834 4.384 peak 5837 weight 1.00000E+00 volume 5.90549E+05 ppm1 6.404 ppm2 0.744 !3
ASSI {115} (( resid 163 and name HE1 )) (( resid 139 and name HB1 )) 3.409 1.709 3.089 peak 6301 weight 1.00000E+00 volume 2.60562E+05 ppm1 9.765 ppm2 2.987 !2
ASSI {116} (( resid 149 and name HE21)) ( resid 140 and name HD# ) 3.736 1.936 1.936 peak 5911 weight 1.00000E+00 volume 2.55121E+05 ppm1 8.273 ppm2 7.114
ASSI {117} ( resid 140 and name HD# ) (( resid 149 and name HE22)) 4.011 2.212 2.212 peak 5913 weight 1.00000E+00 volume 1.48812E+05 ppm1 7.893 ppm2 7.130
ASSI {118} (( resid 171 and name HE22)) ( resid 142 and name HD2#) 3.506 1.806 4.927 peak 5383 weight 1.00000E+00 volume 6.22598E+05 ppm1 7.108 ppm2 0.976 !2
ASSI {119} (( resid 171 and name HE22)) (( resid 143 and name HD1 )) 3.319 1.619 2.648 peak 5517 weight 1.00000E+00 volume 3.29047E+05 ppm1 7.109 ppm2 3.615 !1
ASSI {120} (( resid 143 and name HB2 )) (( resid 144 and name HD21)) 3.142 1.342 1.342 peak 6152 weight 1.00000E+00 volume 5.16432E+05 ppm1 7.385 ppm2 2.439
ASSI {121} (( resid 144 and name HD21)) ( resid 143 and name HG# ) 3.262 1.462 1.462 peak 6154 weight 1.00000E+00 volume 3.88129E+05 ppm1 7.389 ppm2 2.040
ASSI {122} (( resid 143 and name HB1 )) (( resid 144 and name HD21)) 3.009 1.309 1.719 peak 6155 weight 1.00000E+00 volume 7.48772E+05 ppm1 7.389 ppm2 1.831 !1
ASSI {123} (( resid 143 and name HB1 )) (( resid 144 and name HD22)) 2.982 1.182 1.182 peak 6158 weight 1.00000E+00 volume 8.02628E+05 ppm1 6.762 ppm2 1.817
ASSI {124} (( resid 144 and name HD22)) (( resid 144 and name HB2 )) 2.877 1.077 1.077 peak 6148 weight 1.00000E+00 volume 1.14369E+06 ppm1 6.761 ppm2 2.708
ASSI {125} (( resid 144 and name HB1 )) (( resid 144 and name HD21)) 2.653 0.853 0.853 peak 6151 weight 1.00000E+00 volume 2.29939E+06 ppm1 7.387 ppm2 2.558
ASSI {126} (( resid 144 and name HB2 )) (( resid 144 and name HD21)) 2.799 0.9985 0.9985 peak 6153 weight 1.00000E+00 volume 1.38161E+06 ppm1 7.389 ppm2 2.712
ASSI {127} (( resid 144 and name HD22)) (( resid 146 and name HB2 )) 3.385 1.685 3.105 peak 6160 weight 1.00000E+00 volume 2.97846E+05 ppm1 6.768 ppm2 1.584 !2
ASSI {128} (( resid 144 and name HD22)) (( resid 144 and name HD21)) 2.049 0.349 1.029 peak 10199 weight 1.00000E+00 volume 3.08106E+07 ppm1 7.387 ppm2 6.757 !1
ASSI {129} (( resid 144 and name HD22)) (( resid 144 and name HB1 )) 2.703 1.003 1.593 peak 10204 weight 1.00000E+00 volume 1.94334E+06 ppm1 6.760 ppm2 2.558 !1
ASSI {130} (( resid 149 and name HE21)) (( resid 149 and name HE22)) 2.905 1.105 1.105 peak 5909 weight 1.00000E+00 volume 9.84969E+05 ppm1 7.890 ppm2 8.256
ASSI {131} (( resid 60 and name HB2 )) (( resid 149 and name HE22)) 3.405 1.605 1.605 peak 5916 weight 1.00000E+00 volume 2.70833E+05 ppm1 7.881 ppm2 3.211
ASSI {132} (( resid 149 and name HE21)) (( resid 149 and name HG2 )) 3.36 1.56 1.56 peak 5919 weight 1.00000E+00 volume 2.81245E+05 ppm1 8.266 ppm2 2.497
ASSI {133} (( resid 149 and name HG2 )) (( resid 149 and name HE22)) 3.186 1.386 1.386 peak 5920 weight 1.00000E+00 volume 4.50454E+05 ppm1 7.892 ppm2 2.501
ASSI {134} (( resid 74 and name HG2 )) (( resid 149 and name HE22)) 3.752 1.952 1.952 peak 5921 weight 1.00000E+00 volume 1.04864E+05 ppm1 7.892 ppm2 2.617
ASSI {135} (( resid 149 and name HE21)) (( resid 61 and name HG11)) 3.53 1.83 4.44 peak 5928 weight 1.00000E+00 volume 1.85539E+05 ppm1 8.268 ppm2 1.525 !3
ASSI {136} ( resid 150 and name HE# ) (( resid 163 and name HE1 )) 3.646 1.845 1.845 peak 6285 weight 1.00000E+00 volume 2.97531E+05 ppm1 9.760 ppm2 6.701
ASSI {137} (( resid 150 and name HB1 )) (( resid 163 and name HE1 )) 3.364 1.664 4.023 peak 6297 weight 1.00000E+00 volume 2.84196E+05 ppm1 9.761 ppm2 3.572 !4
ASSI {138} (( resid 163 and name HE1 )) (( resid 160 and name HB1 )) 3.026 1.326 1.736 peak 6305 weight 1.00000E+00 volume 7.26656E+05 ppm1 9.771 ppm2 1.032 !1
ASSI {139} (( resid 163 and name HE1 )) (( resid 163 and name HZ2 )) 2.845 1.045 1.045 peak 6283 weight 1.00000E+00 volume 1.21570E+06 ppm1 9.767 ppm2 7.268
ASSI {140} (( resid 163 and name HE1 )) (( resid 163 and name HD1 )) 2.733 0.9335 0.9335 peak 6288 weight 1.00000E+00 volume 1.76488E+06 ppm1 9.767 ppm2 6.204
ASSI {141} (( resid 163 and name HZ3 )) (( resid 163 and name HE1 )) 3.207 1.507 2.706 peak 6289 weight 1.00000E+00 volume 4.28598E+05 ppm1 9.766 ppm2 6.479 !1
ASSI {142} (( resid 163 and name HE1 )) (( resid 167 and name HB1 )) 3.463 1.763 3.553 peak 6295 weight 1.00000E+00 volume 2.29718E+05 ppm1 9.769 ppm2 4.157 !2
ASSI {143} (( resid 163 and name HE1 )) (( resid 168 and name HD2 )) 3.45 1.75 4.531 peak 6298 weight 1.00000E+00 volume 2.42710E+05 ppm1 9.769 ppm2 3.718 !3
ASSI {144} ( resid 170 and name HG1#) (( resid 163 and name HE1 )) 3.697 1.897 1.897 peak 6308 weight 1.00000E+00 volume 4.06451E+05 ppm1 9.765 ppm2 0.471
ASSI {145} (( resid 171 and name HE22)) (( resid 171 and name HE21)) 2.314 0.514 0.514 peak 5349 weight 1.00000E+00 volume 8.60198E+06 ppm1 7.107 ppm2 7.703
ASSI {146} (( resid 171 and name HG1 )) (( resid 171 and name HE22)) 2.987 1.187 1.187 peak 5370 weight 1.00000E+00 volume 8.20377E+05 ppm1 7.106 ppm2 2.535
!ASSI {147} (( resid 70 and name HB2 )) (( resid 71 and name HE22)) 3.41 1.71 5.51 peak 6042 weight 1.00000E+00 volume 2.64638E+05 ppm1 6.211 ppm2 2.207 !3
!ASSI {148} (( resid 77 and name HD21)) ( resid 70 and name HD# ) 4.095 2.395 3.964 peak 5171 weight 1.00000E+00 volume 1.33304E+05 ppm1 7.866 ppm2 6.582 !3
!ASSI {149} (( resid 17 and name HE22)) (( resid 68 and name HB1 )) 3.307 1.607 5.367 peak 6761 weight 1.00000E+00 volume 3.27371E+05 ppm1 6.914 ppm2 2.150 !3
!ASSI {150} (( resid 36 and name HG2 )) (( resid 77 and name HD21)) 3.496 1.796 4.686 peak 5185 weight 1.00000E+00 volume 2.03296E+05 ppm1 7.867 ppm2 1.538 !4
!ASSI {151} (( resid 171 and name HE22)) (( resid 128 and name HE1 )) 3.449 1.749 6.409 peak 5511 weight 1.00000E+00 volume 2.36012E+05 ppm1 7.114 ppm2 8.558 !4
!ASSI {152} (( resid 64 and name HE22)) (( resid 41 and name HD2 )) 3.357 1.657 5.597 peak 6015 weight 1.00000E+00 volume 3.09091E+05 ppm1 6.920 ppm2 1.333 !3
!ASSI {153} (( resid 97 and name HE22)) (( resid 156 and name HG2 )) 3.22 1.52 5.12 peak 5828 weight 1.00000E+00 volume 4.31770E+05 ppm1 6.410 ppm2 2.044 !3
!ASSI {154} (( resid 149 and name HE21)) ( resid 142 and name HD1#) 4.045 2.345 5.355 peak 5931 weight 1.00000E+00 volume 1.94418E+05 ppm1 8.261 ppm2 0.893 !2
!ASSI {155} (( resid 77 and name HD22)) ( resid 76 and name HD1#) 4.088 2.388 4.608 peak 5472 weight 1.00000E+00 volume 1.81404E+05 ppm1 7.201 ppm2 0.596 !2
!ASSI {156} (( resid 54 and name HD22)) ( resid 84 and name HD# ) 3.468 1.768 7.008 peak 8612 weight 1.00000E+00 volume 2.30450E+05 ppm1 6.796 ppm2 2.378 !3
ASSI {0} (( resid 5 and name HN )) (( resid 6 and name HA )) 2.627 0.927 3.727 peak 514 weight 1.00000E+00 volume 1.05656E+06 ppm1 8.312 ppm2 4.495 !3
ASSI {1} (( resid 7 and name HN )) (( resid 8 and name HB )) 2.971 1.271 2.531 peak 708 weight 1.00000E+00 volume 3.32093E+05 ppm1 8.581 ppm2 -0.339 !2
ASSI {2} (( resid 11 and name HN )) (( resid 10 and name HN )) 2.919 1.219 1.689 peak 142 weight 1.00000E+00 volume 3.75594E+05 ppm1 9.018 ppm2 8.731 !1
ASSI {3} ( resid 10 and name HD# ) (( resid 41 and name HN )) 3.223 1.523 2.753 peak 1194 weight 1.00000E+00 volume 3.29313E+05 ppm1 9.041 ppm2 6.591 !1
ASSI {4} (( resid 21 and name HN )) (( resid 11 and name HN )) 3.088 1.388 2.418 peak 18 weight 1.00000E+00 volume 2.51669E+05 ppm1 9.014 ppm2 8.891 !1
ASSI {5} (( resid 11 and name HN )) (( resid 16 and name HB2 )) 2.885 1.185 4.925 peak 145 weight 1.00000E+00 volume 4.36771E+05 ppm1 9.017 ppm2 2.924 !2
ASSI {6} (( resid 15 and name HN )) (( resid 11 and name HB1 )) 3.102 1.402 3.252 peak 650 weight 1.00000E+00 volume 2.42067E+05 ppm1 9.281 ppm2 3.428 !2
ASSI {7} (( resid 16 and name HN )) ( resid 11 and name HE# ) 3.288 1.588 2.248 peak 756 weight 1.00000E+00 volume 2.95016E+05 ppm1 8.001 ppm2 7.014 !1
ASSI {8} (( resid 40 and name HN )) (( resid 11 and name HN )) 3.033 1.333 2.393 peak 857 weight 1.00000E+00 volume 2.78971E+05 ppm1 9.096 ppm2 8.981 !2
ASSI {9} (( resid 40 and name HN )) (( resid 11 and name HA )) 3.147 1.447 4.737 peak 861 weight 1.00000E+00 volume 2.13211E+05 ppm1 9.103 ppm2 5.494 !3
ASSI {10} (( resid 11 and name HN )) (( resid 12 and name HN )) 2.961 1.261 1.721 peak 1311 weight 1.00000E+00 volume 3.46570E+05 ppm1 9.204 ppm2 9.063 !1
ASSI {11} (( resid 20 and name HN )) (( resid 11 and name HA )) 3.042 1.342 2.642 peak 1574 weight 1.00000E+00 volume 2.85207E+05 ppm1 8.190 ppm2 5.459 !2
ASSI {12} (( resid 35 and name HN )) (( resid 12 and name HA )) 2.771 1.071 2.751 peak 327 weight 1.00000E+00 volume 6.46365E+05 ppm1 9.606 ppm2 4.731 !2
ASSI {13} (( resid 15 and name HN )) (( resid 13 and name HA )) 3.134 1.434 3.434 peak 647 weight 1.00000E+00 volume 2.04652E+05 ppm1 9.260 ppm2 5.437 !2
ASSI {14} (( resid 14 and name HN )) (( resid 15 and name HD22)) 3.253 1.553 2.873 peak 11 weight 1.00000E+00 volume 1.69542E+05 ppm1 6.759 ppm2 8.576 !2
ASSI {15} (( resid 70 and name HN )) ( resid 14 and name HE# ) 3.135 1.435 2.745 peak 470 weight 1.00000E+00 volume 2.00215E+05 ppm1 8.425 ppm2 2.963 !2
ASSI {16} (( resid 14 and name HN )) (( resid 39 and name HB1 )) 2.972 1.272 2.412 peak 571 weight 1.00000E+00 volume 3.46230E+05 ppm1 8.569 ppm2 4.365 !2
ASSI {17} (( resid 17 and name HN )) (( resid 15 and name HD21)) 3.118 1.418 2.718 peak 6 weight 1.00000E+00 volume 2.51758E+05 ppm1 7.518 ppm2 6.221 !2
ASSI {18} (( resid 15 and name HN )) ( resid 70 and name HD# ) 3.324 1.624 3.994 peak 645 weight 1.00000E+00 volume 2.58853E+05 ppm1 9.272 ppm2 6.634 !3
ASSI {19} (( resid 15 and name HN )) (( resid 67 and name HA )) 2.817 1.117 4.628 peak 648 weight 1.00000E+00 volume 5.43277E+05 ppm1 9.275 ppm2 5.116 !2
ASSI {20} (( resid 16 and name HN )) (( resid 17 and name HE21)) 3.096 1.396 1.726 peak 755 weight 1.00000E+00 volume 2.34733E+05 ppm1 8.004 ppm2 7.170 !1
ASSI {21} (( resid 16 and name HN )) (( resid 67 and name HA )) 2.493 0.793 6.242 peak 760 weight 1.00000E+00 volume 1.65334E+06 ppm1 8.003 ppm2 5.108 !4
ASSI {22} (( resid 20 and name HN )) (( resid 18 and name HA2 )) 2.979 1.279 4.729 peak 1575 weight 1.00000E+00 volume 3.30571E+05 ppm1 8.192 ppm2 4.510 !3
ASSI {23} (( resid 20 and name HN )) (( resid 19 and name HE )) 2.986 1.286 2.846 peak 1567 weight 1.00000E+00 volume 3.11045E+05 ppm1 8.192 ppm2 7.320 !3
ASSI {24} (( resid 20 and name HN )) (( resid 19 and name HA )) 2.18 0.48 1.081 peak 1577 weight 1.00000E+00 volume 6.30451E+06 ppm1 8.191 ppm2 4.188 !1
ASSI {25} (( resid 20 and name HN )) (( resid 19 and name HG2 )) 2.595 0.895 3.155 peak 1585 weight 1.00000E+00 volume 1.07915E+06 ppm1 8.190 ppm2 1.936 !2
ASSI {26} (( resid 22 and name HN )) (( resid 20 and name HA )) 3.017 1.317 3.437 peak 1155 weight 1.00000E+00 volume 3.30088E+05 ppm1 7.538 ppm2 5.678 !2
ASSI {27} (( resid 41 and name HN )) (( resid 20 and name HD2 )) 3.131 1.431 6.341 peak 1198 weight 1.00000E+00 volume 2.06043E+05 ppm1 9.047 ppm2 3.083 !4
ASSI {28} (( resid 20 and name HN )) (( resid 20 and name HE )) 2.979 1.279 2.889 peak 1566 weight 1.00000E+00 volume 3.07379E+05 ppm1 8.195 ppm2 7.601 !2
ASSI {29} (( resid 20 and name HN )) ( resid 21 and name HD# ) 3.402 1.702 3.152 peak 1570 weight 1.00000E+00 volume 1.95851E+05 ppm1 8.193 ppm2 6.583 !1
ASSI {30} (( resid 20 and name HN )) (( resid 20 and name HA )) 2.613 0.813 0.813 peak 1572 weight 1.00000E+00 volume 1.08388E+06 ppm1 8.191 ppm2 5.713
ASSI {31} (( resid 20 and name HN )) (( resid 20 and name HG1 )) 2.403 0.6035 0.6035 peak 1586 weight 1.00000E+00 volume 2.36689E+06 ppm1 8.190 ppm2 1.465
ASSI {32} (( resid 20 and name HN )) (( resid 20 and name HB2 )) 2.589 0.889 2.559 peak 1588 weight 1.00000E+00 volume 1.21574E+06 ppm1 8.190 ppm2 1.223 !2
ASSI {33} (( resid 20 and name HN )) (( resid 20 and name HG2 )) 2.491 0.791 3.071 peak 1589 weight 1.00000E+00 volume 1.69221E+06 ppm1 8.189 ppm2 1.107 !2
ASSI {34} (( resid 20 and name HN )) ( resid 34 and name HD2#) 3.183 1.483 2.262 peak 1590 weight 1.00000E+00 volume 5.71952E+05 ppm1 8.190 ppm2 0.873 !1
ASSI {35} (( resid 20 and name HN )) ( resid 34 and name HD1#) 3.377 1.577 1.577 peak 1591 weight 1.00000E+00 volume 3.43887E+05 ppm1 8.195 ppm2 0.772
ASSI {36} (( resid 20 and name HN )) ( resid 9 and name HG2#) 3.347 1.647 2.547 peak 1593 weight 1.00000E+00 volume 3.98062E+05 ppm1 8.195 ppm2 0.545 !1
ASSI {37} (( resid 21 and name HN )) ( resid 30 and name HE# ) 3.184 1.384 1.384 peak 1088 weight 1.00000E+00 volume 3.73306E+05 ppm1 8.933 ppm2 6.417
ASSI {38} (( resid 21 and name HN )) ( resid 21 and name HE# ) 3.389 1.689 3.109 peak 1089 weight 1.00000E+00 volume 2.25112E+05 ppm1 8.929 ppm2 6.307 !1
ASSI {39} (( resid 24 and name HN )) (( resid 22 and name HN )) 3.037 1.337 5.476 peak 1151 weight 1.00000E+00 volume 3.01593E+05 ppm1 7.542 ppm2 8.602 !3
ASSI {40} (( resid 23 and name HA )) (( resid 22 and name HN )) 2.801 1.101 2.561 peak 1158 weight 1.00000E+00 volume 5.90384E+05 ppm1 7.540 ppm2 4.534 !2
ASSI {41} (( resid 23 and name HN )) (( resid 25 and name HA )) 2.801 1.101 6.161 peak 1260 weight 1.00000E+00 volume 5.65523E+05 ppm1 8.746 ppm2 4.889 !2
ASSI {42} (( resid 23 and name HN )) (( resid 9 and name HB )) 3.086 1.386 4.296 peak 1263 weight 1.00000E+00 volume 2.40538E+05 ppm1 8.761 ppm2 3.505 !3
ASSI {43} (( resid 23 and name HN )) (( resid 43 and name HB2 )) 2.867 1.167 5.457 peak 1265 weight 1.00000E+00 volume 4.61815E+05 ppm1 8.748 ppm2 1.939 !4
ASSI {44} (( resid 23 and name HN )) (( resid 24 and name HN )) 2.759 1.059 1.879 peak 1361 weight 1.00000E+00 volume 6.32269E+05 ppm1 8.564 ppm2 8.697 !1
ASSI {45} (( resid 25 and name HN )) ( resid 27 and name HB# ) 2.877 1.177 3.057 peak 1510 weight 1.00000E+00 volume 4.57120E+05 ppm1 8.270 ppm2 3.401 !2
ASSI {46} (( resid 7 and name HB2 )) (( resid 25 and name HN )) 3.099 1.399 4.439 peak 1515 weight 1.00000E+00 volume 2.26999E+05 ppm1 8.275 ppm2 1.594 !3
ASSI {47} (( resid 83 and name HN )) (( resid 27 and name HN )) 2.775 1.075 1.485 peak 611 weight 1.00000E+00 volume 6.19775E+05 ppm1 9.462 ppm2 9.732 !1
ASSI {48} (( resid 27 and name HN )) ( resid 55 and name HD# ) 3.239 1.539 2.849 peak 615 weight 1.00000E+00 volume 3.28014E+05 ppm1 9.464 ppm2 6.750 !1
ASSI {49} (( resid 29 and name HN )) (( resid 82 and name HN )) 2.139 0.439 3.4 peak 42 weight 1.00000E+00 volume 7.89396E+06 ppm1 7.662 ppm2 7.659 !2
ASSI {50} (( resid 30 and name HN )) (( resid 82 and name HN )) 3.143 1.343 1.343 peak 46 weight 1.00000E+00 volume 2.08572E+05 ppm1 7.660 ppm2 8.605
ASSI {51} (( resid 82 and name HN )) (( resid 30 and name HZ )) 3.444 1.744 3.754 peak 54 weight 1.00000E+00 volume 1.14788E+05 ppm1 7.662 ppm2 5.770 !3
ASSI {52} (( resid 80 and name HN )) ( resid 30 and name HD# ) 3.456 1.756 3.426 peak 928 weight 1.00000E+00 volume 1.99438E+05 ppm1 7.147 ppm2 6.899 !2
ASSI {53} (( resid 80 and name HN )) (( resid 30 and name HZ )) 3.269 1.569 2.629 peak 929 weight 1.00000E+00 volume 1.58917E+05 ppm1 7.134 ppm2 5.806 !2
ASSI {54} (( resid 31 and name HB2 )) (( resid 82 and name HN )) 2.987 1.287 3.107 peak 158 weight 1.00000E+00 volume 3.13521E+05 ppm1 7.665 ppm2 3.085 !2
ASSI {55} (( resid 35 and name HN )) (( resid 37 and name HN )) 3.102 1.402 3.742 peak 1342 weight 1.00000E+00 volume 2.36029E+05 ppm1 9.785 ppm2 9.564 !2
ASSI {56} (( resid 36 and name HN )) (( resid 37 and name HA )) 3.087 1.387 1.707 peak 689 weight 1.00000E+00 volume 2.33756E+05 ppm1 7.944 ppm2 5.280 !1
ASSI {57} (( resid 39 and name HN )) (( resid 37 and name HN )) 3.021 1.321 4.54 peak 1345 weight 1.00000E+00 volume 2.73684E+05 ppm1 9.765 ppm2 8.427 !2
ASSI {58} (( resid 38 and name HN )) ( resid 40 and name HD1#) 3.527 1.728 1.728 peak 1521 weight 1.00000E+00 volume 2.62554E+05 ppm1 8.509 ppm2 -0.635
ASSI {59} (( resid 69 and name HN )) (( resid 39 and name HB1 )) 2.935 1.135 1.135 peak 798 weight 1.00000E+00 volume 3.66840E+05 ppm1 6.915 ppm2 4.285
ASSI {60} (( resid 68 and name HA )) (( resid 39 and name HN )) 3.163 1.463 2.653 peak 1008 weight 1.00000E+00 volume 2.00502E+05 ppm1 8.399 ppm2 3.636 !2
ASSI {61} (( resid 39 and name HN )) (( resid 40 and name HG12)) 2.939 1.239 4.139 peak 1012 weight 1.00000E+00 volume 3.82862E+05 ppm1 8.394 ppm2 0.662 !2
ASSI {62} (( resid 69 and name HN )) (( resid 40 and name HG11)) 2.999 1.299 4.159 peak 804 weight 1.00000E+00 volume 2.92018E+05 ppm1 6.920 ppm2 1.341 !2
ASSI {63} (( resid 9 and name HN )) (( resid 40 and name HA )) 2.949 1.249 1.849 peak 808 weight 1.00000E+00 volume 3.69712E+05 ppm1 8.340 ppm2 5.384 !1
ASSI {64} (( resid 40 and name HN )) (( resid 66 and name HA )) 2.94 1.24 2.65 peak 863 weight 1.00000E+00 volume 3.91792E+05 ppm1 9.094 ppm2 4.869 !2
ASSI {65} (( resid 49 and name HN )) ( resid 40 and name HD1#) 3.745 2.045 4.695 peak 1600 weight 1.00000E+00 volume 1.40926E+05 ppm1 9.078 ppm2 -0.626 !2
ASSI {66} (( resid 42 and name HA )) (( resid 41 and name HN )) 3.075 1.276 1.276 peak 1196 weight 1.00000E+00 volume 2.47402E+05 ppm1 9.051 ppm2 4.194
ASSI {67} (( resid 41 and name HN )) (( resid 67 and name HB1 )) 3.0 1.3 3.57 peak 1197 weight 1.00000E+00 volume 3.09550E+05 ppm1 9.033 ppm2 3.269 !2
ASSI {68} (( resid 42 and name HN )) ( resid 8 and name HD1#) 3.352 1.652 2.072 peak 179 weight 1.00000E+00 volume 3.72274E+05 ppm1 9.335 ppm2 -0.084 !1
ASSI {69} (( resid 66 and name HN )) ( resid 42 and name HG2#) 3.471 1.771 4.101 peak 526 weight 1.00000E+00 volume 2.83189E+05 ppm1 8.336 ppm2 1.123 !3
ASSI {70} (( resid 43 and name HN )) ( resid 7 and name HG# ) 3.076 1.276 1.276 peak 924 weight 1.00000E+00 volume 2.62900E+05 ppm1 8.526 ppm2 1.212
ASSI {71} (( resid 45 and name HN )) (( resid 43 and name HA )) 2.991 1.291 4.421 peak 1168 weight 1.00000E+00 volume 3.07993E+05 ppm1 8.118 ppm2 4.450 !3
ASSI {72} (( resid 46 and name HN )) (( resid 47 and name HD1 )) 2.977 1.277 2.097 peak 1043 weight 1.00000E+00 volume 3.43421E+05 ppm1 8.068 ppm2 7.003 !1
OR {72} (( resid 46 and name HN )) (( resid 47 and name HZ2 ))
ASSI {73} ( resid 85 and name HB# ) (( resid 46 and name HN )) 3.298 1.598 2.968 peak 1057 weight 1.00000E+00 volume 4.29063E+05 ppm1 8.052 ppm2 0.143 !2
ASSI {74} (( resid 46 and name HN )) ( resid 8 and name HG2#) 3.593 1.893 5.783 peak 1058 weight 1.00000E+00 volume 2.10386E+05 ppm1 8.069 ppm2 -0.610 !3
ASSI {75} (( resid 47 and name HN )) (( resid 61 and name HG12)) 3.133 1.433 3.373 peak 655 weight 1.00000E+00 volume 2.27896E+05 ppm1 8.576 ppm2 1.221 !1
ASSI {76} (( resid 49 and name HN )) (( resid 47 and name HA )) 2.955 1.255 2.935 peak 1594 weight 1.00000E+00 volume 3.54409E+05 ppm1 9.073 ppm2 4.870 !2
ASSI {77} (( resid 62 and name HB1 )) (( resid 48 and name HN )) 2.949 1.249 3.759 peak 265 weight 1.00000E+00 volume 3.78452E+05 ppm1 9.524 ppm2 1.440 !2
ASSI {78} (( resid 50 and name HN )) (( resid 48 and name HA )) 3.058 1.358 3.778 peak 1533 weight 1.00000E+00 volume 2.70110E+05 ppm1 8.879 ppm2 5.215 !3
ASSI {79} (( resid 49 and name HA )) (( resid 82 and name HN )) 3.019 1.319 3.999 peak 153 weight 1.00000E+00 volume 3.00621E+05 ppm1 7.663 ppm2 5.349 !2
ASSI {80} (( resid 49 and name HB )) (( resid 82 and name HN )) 2.953 1.253 4.933 peak 159 weight 1.00000E+00 volume 4.43189E+05 ppm1 7.661 ppm2 2.269 !2
ASSI {81} (( resid 50 and name HN )) (( resid 82 and name HN )) 2.631 0.931 3.841 peak 44 weight 1.00000E+00 volume 1.01101E+06 ppm1 7.662 ppm2 8.863 !3
ASSI {82} (( resid 50 and name HN )) (( resid 83 and name HN )) 3.168 1.468 2.848 peak 1527 weight 1.00000E+00 volume 1.94261E+05 ppm1 8.864 ppm2 9.731 !2
ASSI {83} (( resid 56 and name HN )) (( resid 50 and name HN )) 3.028 1.328 3.278 peak 1532 weight 1.00000E+00 volume 3.13290E+05 ppm1 8.871 ppm2 6.314 !2
ASSI {84} (( resid 50 and name HN )) (( resid 80 and name HA )) 3.115 1.415 2.085 peak 1534 weight 1.00000E+00 volume 2.18748E+05 ppm1 8.865 ppm2 5.025 !1
ASSI {85} (( resid 50 and name HN )) ( resid 55 and name HD# ) 2.96 1.26 2.3 peak 2364 weight 1.00000E+00 volume 6.80464E+05 ppm1 8.874 ppm2 6.748 !1
ASSI {86} (( resid 56 and name HN )) (( resid 51 and name HG2 )) 3.108 1.408 4.638 peak 240 weight 1.00000E+00 volume 2.29221E+05 ppm1 6.352 ppm2 1.935 !2
ASSI {87} (( resid 52 and name HA )) (( resid 82 and name HN )) 2.908 1.208 4.828 peak 155 weight 1.00000E+00 volume 4.15358E+05 ppm1 7.668 ppm2 4.637 !3
ASSI {88} (( resid 56 and name HN )) (( resid 52 and name HA )) 3.006 1.306 2.657 peak 235 weight 1.00000E+00 volume 3.15446E+05 ppm1 6.350 ppm2 4.594 !2
ASSI {89} (( resid 79 and name HN )) (( resid 52 and name HG2 )) 2.985 1.285 5.315 peak 983 weight 1.00000E+00 volume 3.16500E+05 ppm1 7.878 ppm2 1.382 !2
ASSI {90} (( resid 52 and name HN )) ( resid 58 and name HB# ) 2.778 1.078 3.658 peak 1146 weight 1.00000E+00 volume 6.17413E+05 ppm1 8.263 ppm2 2.869 !3
ASSI {91} (( resid 52 and name HG1 )) (( resid 54 and name HN )) 3.016 1.316 5.636 peak 1406 weight 1.00000E+00 volume 2.90897E+05 ppm1 9.949 ppm2 1.519 !2
ASSI {92} (( resid 52 and name HN )) (( resid 81 and name HN )) 3.075 1.375 1.785 peak 1417 weight 1.00000E+00 volume 2.42122E+05 ppm1 8.734 ppm2 8.225 !1
ASSI {93} (( resid 53 and name HA )) (( resid 54 and name HD21)) 3.141 1.441 1.851 peak 1221 weight 1.00000E+00 volume 2.04625E+05 ppm1 7.365 ppm2 3.973 !1
ASSI {94} (( resid 54 and name HN )) (( resid 82 and name HN )) 3.307 1.607 2.017 peak 49 weight 1.00000E+00 volume 1.48991E+05 ppm1 7.670 ppm2 9.926 !1
ASSI {95} (( resid 54 and name HD22)) (( resid 54 and name HN )) 3.083 1.383 2.674 peak 1218 weight 1.00000E+00 volume 2.55570E+05 ppm1 6.797 ppm2 9.892 !2
ASSI {96} (( resid 54 and name HN )) (( resid 54 and name HD21)) 3.156 1.356 1.356 peak 1219 weight 1.00000E+00 volume 2.22304E+05 ppm1 7.363 ppm2 9.904
ASSI {97} (( resid 82 and name HN )) ( resid 55 and name HE# ) 3.201 1.501 3.591 peak 43 weight 1.00000E+00 volume 2.53697E+05 ppm1 7.662 ppm2 7.421 !2
OR {97} (( resid 55 and name HN )) (( resid 82 and name HN ))
ASSI {98} (( resid 83 and name HB1 )) (( resid 55 and name HN )) 3.04 1.34 6.86 peak 450 weight 1.00000E+00 volume 2.66766E+05 ppm1 7.426 ppm2 3.759 !4
ASSI {99} (( resid 84 and name HN )) ( resid 55 and name HD# ) 3.188 1.488 2.858 peak 962 weight 1.00000E+00 volume 3.60487E+05 ppm1 10.101 ppm2 6.764 !2
ASSI {100} ( resid 58 and name HE# ) (( resid 76 and name HN )) 3.307 1.607 5.137 peak 710 weight 1.00000E+00 volume 2.48242E+05 ppm1 7.534 ppm2 6.838 !3
ASSI {101} (( resid 61 and name HN )) ( resid 63 and name HG# ) 3.15 1.45 3.69 peak 1217 weight 1.00000E+00 volume 1.68891E+05 ppm1 8.171 ppm2 1.951 !2
ASSI {102} (( resid 63 and name HD1 )) (( resid 66 and name HN )) 2.683 0.983 6.533 peak 521 weight 1.00000E+00 volume 8.63581E+05 ppm1 8.325 ppm2 4.115 !2
ASSI {103} (( resid 73 and name HN )) ( resid 67 and name HE# ) 3.174 1.474 3.324 peak 1106 weight 1.00000E+00 volume 3.71600E+05 ppm1 7.285 ppm2 6.802 !3
ASSI {104} (( resid 72 and name HN )) (( resid 67 and name HB1 )) 2.941 1.241 1.691 peak 1323 weight 1.00000E+00 volume 3.55125E+05 ppm1 8.010 ppm2 3.254 !1
ASSI {105} (( resid 70 and name HN )) (( resid 73 and name HN )) 3.184 1.484 3.124 peak 1105 weight 1.00000E+00 volume 1.79530E+05 ppm1 7.289 ppm2 8.401 !2
ASSI {106} (( resid 73 and name HN )) (( resid 71 and name HE21)) 2.71 1.01 4.52 peak 1102 weight 1.00000E+00 volume 7.61816E+05 ppm1 7.276 ppm2 7.137 !4
ASSI {107} (( resid 74 and name HN )) (( resid 73 and name HE1 )) 2.966 1.266 4.437 peak 532 weight 1.00000E+00 volume 3.20576E+05 ppm1 9.986 ppm2 7.626 !2
ASSI {108} (( resid 79 and name HN )) (( resid 73 and name HH2 )) 3.143 1.343 1.343 peak 974 weight 1.00000E+00 volume 2.03920E+05 ppm1 7.884 ppm2 6.711
OR {108} (( resid 79 and name HN )) (( resid 73 and name HZ3 ))
ASSI {109} (( resid 73 and name HN )) (( resid 73 and name HH2 )) 2.917 1.217 3.617 peak 1107 weight 1.00000E+00 volume 4.00109E+05 ppm1 7.277 ppm2 6.708 !2
OR {109} (( resid 73 and name HN )) (( resid 73 and name HZ3 ))
ASSI {110} (( resid 75 and name HA2 )) (( resid 76 and name HN )) 2.775 1.075 1.955 peak 712 weight 1.00000E+00 volume 6.41104E+05 ppm1 7.539 ppm2 3.668 !1
ASSI {111} (( resid 76 and name HB1 )) (( resid 76 and name HN )) 2.774 0.974 0.974 peak 714 weight 1.00000E+00 volume 6.18005E+05 ppm1 7.538 ppm2 1.460
ASSI {112} (( resid 76 and name HN )) (( resid 76 and name HG )) 2.721 0.921 0.921 peak 715 weight 1.00000E+00 volume 7.32598E+05 ppm1 7.537 ppm2 1.638
ASSI {113} (( resid 76 and name HB2 )) (( resid 76 and name HN )) 2.653 0.853 0.853 peak 716 weight 1.00000E+00 volume 9.36861E+05 ppm1 7.541 ppm2 1.294
ASSI {114} ( resid 76 and name HD1#) (( resid 76 and name HN )) 3.208 1.408 1.408 peak 717 weight 1.00000E+00 volume 5.54222E+05 ppm1 7.538 ppm2 0.604
ASSI {115} ( resid 76 and name HD2#) (( resid 76 and name HN )) 3.306 1.506 1.506 peak 718 weight 1.00000E+00 volume 4.38230E+05 ppm1 7.538 ppm2 0.738
ASSI {116} (( resid 80 and name HN )) (( resid 78 and name HA )) 2.889 1.189 3.069 peak 931 weight 1.00000E+00 volume 4.23365E+05 ppm1 7.146 ppm2 4.577 !2
ASSI {117} (( resid 82 and name HN )) (( resid 80 and name HA )) 2.68 0.98 3.63 peak 55 weight 1.00000E+00 volume 8.62217E+05 ppm1 7.661 ppm2 4.987 !2
ASSI {118} (( resid 83 and name HN )) (( resid 82 and name HN )) 2.987 1.287 1.818 peak 47 weight 1.00000E+00 volume 3.37631E+05 ppm1 7.661 ppm2 9.718 !1
ASSI {119} (( resid 84 and name HN )) (( resid 84 and name HE )) 2.869 1.169 3.069 peak 963 weight 1.00000E+00 volume 4.60526E+05 ppm1 10.097 ppm2 6.544 !2
ASSI {120} (( resid 86 and name HN )) (( resid 87 and name HA )) 2.991 1.291 2.181 peak 73 weight 1.00000E+00 volume 2.91222E+05 ppm1 8.075 ppm2 4.624 !1
ASSI {121} (( resid 94 and name HB2 )) (( resid 94 and name HN )) 2.611 0.911 1.911 peak 1126 weight 1.00000E+00 volume 1.05826E+06 ppm1 8.346 ppm2 2.679 !1
ASSI {122} (( resid 96 and name HN )) (( resid 95 and name HN )) 3.015 1.215 1.215 peak 1522 weight 1.00000E+00 volume 2.96165E+05 ppm1 9.040 ppm2 9.160
ASSI {123} (( resid 97 and name HN )) (( resid 95 and name HA )) 3.073 1.373 3.023 peak 1626 weight 1.00000E+00 volume 2.52367E+05 ppm1 8.861 ppm2 4.962 !1
ASSI {124} (( resid 100 and name HN )) (( resid 106 and name HN )) 3.223 1.523 2.312 peak 74 weight 1.00000E+00 volume 1.64790E+05 ppm1 8.373 ppm2 8.884 !1
ASSI {125} (( resid 101 and name HN )) (( resid 107 and name HB1 )) 2.951 1.251 3.041 peak 186 weight 1.00000E+00 volume 3.69371E+05 ppm1 7.863 ppm2 1.903 !2
ASSI {126} (( resid 101 and name HN )) ( resid 127 and name HG2#) 3.471 1.771 2.501 peak 187 weight 1.00000E+00 volume 2.77294E+05 ppm1 7.868 ppm2 1.044 !1
ASSI {127} (( resid 130 and name HN )) (( resid 102 and name HA1 )) 3.068 1.368 4.178 peak 230 weight 1.00000E+00 volume 2.57838E+05 ppm1 9.972 ppm2 3.751 !2
ASSI {128} (( resid 104 and name HN )) ( resid 99 and name HD# ) 3.228 1.528 1.968 peak 987 weight 1.00000E+00 volume 3.30235E+05 ppm1 7.891 ppm2 6.698 !1
ASSI {129} (( resid 157 and name HN )) (( resid 104 and name HZ )) 3.032 1.232 1.232 peak 1461 weight 1.00000E+00 volume 2.77780E+05 ppm1 8.165 ppm2 6.911
ASSI {130} (( resid 105 and name HN )) (( resid 99 and name HA )) 3.076 1.376 1.796 peak 272 weight 1.00000E+00 volume 2.63547E+05 ppm1 6.482 ppm2 5.447 !1
ASSI {131} (( resid 99 and name HN )) (( resid 108 and name HA )) 2.904 1.204 2.303 peak 769 weight 1.00000E+00 volume 4.00954E+05 ppm1 8.082 ppm2 4.912 !2
ASSI {132} (( resid 110 and name HN )) (( resid 108 and name HA )) 3.138 1.438 2.808 peak 886 weight 1.00000E+00 volume 2.16809E+05 ppm1 8.798 ppm2 4.914 !1
ASSI {133} (( resid 109 and name HN )) (( resid 96 and name HG12)) 3.103 1.403 3.223 peak 1416 weight 1.00000E+00 volume 2.22782E+05 ppm1 8.224 ppm2 0.867 !2
ASSI {134} (( resid 98 and name HA )) (( resid 111 and name HN )) 2.771 1.071 6.401 peak 310 weight 1.00000E+00 volume 5.77599E+05 ppm1 8.867 ppm2 4.809 !3
ASSI {135} (( resid 111 and name HN )) (( resid 96 and name HG12)) 3.189 1.489 2.139 peak 315 weight 1.00000E+00 volume 1.63640E+05 ppm1 8.877 ppm2 0.871 !1
ASSI {136} (( resid 113 and name HN )) ( resid 94 and name HD# ) 2.991 1.291 1.921 peak 369 weight 1.00000E+00 volume 6.33820E+05 ppm1 8.456 ppm2 6.676 !1
ASSI {137} (( resid 95 and name HA )) (( resid 113 and name HN )) 2.925 1.225 2.385 peak 372 weight 1.00000E+00 volume 3.87002E+05 ppm1 8.453 ppm2 5.045 !2
ASSI {138} (( resid 113 and name HN )) (( resid 114 and name HB2 )) 2.877 1.177 4.257 peak 374 weight 1.00000E+00 volume 4.28074E+05 ppm1 8.457 ppm2 2.590 !2
ASSI {139} (( resid 113 and name HN )) (( resid 122 and name HZ )) 3.028 1.328 3.258 peak 1174 weight 1.00000E+00 volume 2.93007E+05 ppm1 8.466 ppm2 7.204 !2
ASSI {140} (( resid 173 and name HN )) (( resid 114 and name HB2 )) 2.958 1.258 2.278 peak 505 weight 1.00000E+00 volume 3.43576E+05 ppm1 8.921 ppm2 2.528 !1
ASSI {141} (( resid 115 and name HN )) ( resid 174 and name HB# ) 2.853 1.053 1.053 peak 218 weight 1.00000E+00 volume 4.81835E+05 ppm1 8.986 ppm2 1.683
ASSI {142} (( resid 118 and name HN )) ( resid 122 and name HD# ) 3.346 1.646 2.886 peak 737 weight 1.00000E+00 volume 2.43002E+05 ppm1 8.676 ppm2 6.628 !2
ASSI {143} (( resid 118 and name HN )) (( resid 171 and name HB1 )) 2.947 1.247 2.597 peak 743 weight 1.00000E+00 volume 3.86208E+05 ppm1 8.696 ppm2 1.428 !2
ASSI {144} (( resid 118 and name HN )) (( resid 119 and name HN )) 2.772 1.072 1.743 peak 945 weight 1.00000E+00 volume 6.61048E+05 ppm1 8.961 ppm2 8.635 !1
ASSI {145} ( resid 118 and name HD1#) (( resid 124 and name HN )) 3.394 1.694 2.414 peak 1078 weight 1.00000E+00 volume 3.64869E+05 ppm1 6.943 ppm2 0.639 !1
ASSI {146} (( resid 122 and name HN )) (( resid 119 and name HG1 )) 3.019 1.319 3.379 peak 292 weight 1.00000E+00 volume 2.92431E+05 ppm1 7.831 ppm2 2.687 !2
ASSI {147} (( resid 119 and name HA )) (( resid 121 and name HN )) 3.081 1.381 1.841 peak 668 weight 1.00000E+00 volume 2.44028E+05 ppm1 7.293 ppm2 4.298 !1
ASSI {148} (( resid 120 and name HN )) (( resid 143 and name HA )) 3.068 1.368 5.068 peak 1023 weight 1.00000E+00 volume 2.58503E+05 ppm1 7.672 ppm2 4.118 !4
ASSI {149} (( resid 121 and name HN )) (( resid 121 and name HG1 )) 2.714 1.014 1.754 peak 675 weight 1.00000E+00 volume 7.28920E+05 ppm1 7.287 ppm2 1.134 !1
ASSI {150} (( resid 122 and name HN )) (( resid 124 and name HG1 )) 3.156 1.456 2.276 peak 293 weight 1.00000E+00 volume 1.89986E+05 ppm1 7.839 ppm2 2.514 !1
ASSI {151} (( resid 125 and name HN )) (( resid 128 and name HE1 )) 3.103 1.403 2.112 peak 1206 weight 1.00000E+00 volume 2.44897E+05 ppm1 8.860 ppm2 8.536 !1
ASSI {152} (( resid 127 and name HN )) (( resid 128 and name HA )) 2.989 1.289 2.239 peak 330 weight 1.00000E+00 volume 3.19896E+05 ppm1 8.145 ppm2 4.700 !1
ASSI {153} (( resid 169 and name HN )) (( resid 128 and name HA )) 2.896 1.196 3.796 peak 785 weight 1.00000E+00 volume 4.48570E+05 ppm1 7.472 ppm2 4.702 !3
ASSI {154} (( resid 129 and name HN )) (( resid 163 and name HZ2 )) 2.946 1.246 2.346 peak 418 weight 1.00000E+00 volume 3.83767E+05 ppm1 8.015 ppm2 7.326 !1
ASSI {155} (( resid 156 and name HN )) (( resid 133 and name HB2 )) 2.982 1.282 4.763 peak 29 weight 1.00000E+00 volume 3.42618E+05 ppm1 7.964 ppm2 1.390 !4
ASSI {156} (( resid 134 and name HN )) ( resid 94 and name HE# ) 3.351 1.651 4.41 peak 95 weight 1.00000E+00 volume 2.47659E+05 ppm1 8.861 ppm2 6.877 !2
ASSI {157} (( resid 134 and name HN )) (( resid 137 and name HB2 )) 3.339 1.539 1.539 peak 99 weight 1.00000E+00 volume 1.31980E+05 ppm1 8.869 ppm2 3.018
ASSI {158} (( resid 134 and name HN )) (( resid 137 and name HB1 )) 3.245 1.545 2.495 peak 100 weight 1.00000E+00 volume 1.76210E+05 ppm1 8.873 ppm2 2.563 !1
ASSI {159} (( resid 134 and name HN )) (( resid 89 and name HB2 )) 3.275 1.575 3.215 peak 102 weight 1.00000E+00 volume 1.54551E+05 ppm1 8.866 ppm2 2.312 !2
ASSI {160} (( resid 134 and name HA )) (( resid 94 and name HN )) 2.675 0.975 4.565 peak 1121 weight 1.00000E+00 volume 9.06818E+05 ppm1 8.341 ppm2 4.607 !3
ASSI {161} (( resid 87 and name HN )) (( resid 135 and name HA2 )) 3.096 1.396 4.886 peak 1065 weight 1.00000E+00 volume 2.40662E+05 ppm1 8.679 ppm2 3.278 !3
ASSI {162} ( resid 138 and name HG2#) (( resid 152 and name HN )) 3.561 1.861 5.88 peak 593 weight 1.00000E+00 volume 2.04946E+05 ppm1 9.301 ppm2 0.329 !3
ASSI {163} (( resid 138 and name HN )) (( resid 173 and name HB2 )) 3.182 1.382 1.382 peak 1381 weight 1.00000E+00 volume 2.05768E+05 ppm1 9.469 ppm2 3.482
ASSI {164} (( resid 174 and name HN )) ( resid 139 and name HD# ) 3.088 1.388 2.368 peak 252 weight 1.00000E+00 volume 4.94284E+05 ppm1 9.535 ppm2 6.137 !1
ASSI {165} (( resid 139 and name HN )) (( resid 173 and name HA )) 3.078 1.378 3.848 peak 631 weight 1.00000E+00 volume 2.44055E+05 ppm1 8.986 ppm2 6.363 !3
ASSI {166} (( resid 139 and name HN )) (( resid 149 and name HA )) 2.748 1.048 2.378 peak 633 weight 1.00000E+00 volume 6.27985E+05 ppm1 8.968 ppm2 4.844 !2
ASSI {167} (( resid 174 and name HN )) (( resid 140 and name HA )) 3.082 1.382 4.302 peak 254 weight 1.00000E+00 volume 2.66804E+05 ppm1 9.550 ppm2 5.809 !3
ASSI {168} (( resid 145 and name HN )) (( resid 140 and name HN )) 3.168 1.468 3.018 peak 1303 weight 1.00000E+00 volume 1.90984E+05 ppm1 8.941 ppm2 7.874 !2
ASSI {169} ( resid 173 and name HE# ) (( resid 140 and name HN )) 3.353 1.653 3.703 peak 1304 weight 1.00000E+00 volume 2.39378E+05 ppm1 8.974 ppm2 7.233 !2
ASSI {170} (( resid 141 and name HN )) ( resid 172 and name HB# ) 3.139 1.439 5.119 peak 135 weight 1.00000E+00 volume 2.04331E+05 ppm1 9.239 ppm2 4.260 !4
ASSI {171} (( resid 141 and name HN )) (( resid 148 and name HN )) 3.056 1.356 2.186 peak 350 weight 1.00000E+00 volume 2.66100E+05 ppm1 8.613 ppm2 9.283 !1
ASSI {172} (( resid 169 and name HN )) (( resid 141 and name HA )) 2.922 1.222 4.942 peak 786 weight 1.00000E+00 volume 3.89880E+05 ppm1 7.471 ppm2 4.371 !3
ASSI {173} (( resid 171 and name HN )) (( resid 141 and name HN )) 3.117 1.417 3.277 peak 876 weight 1.00000E+00 volume 2.22349E+05 ppm1 8.554 ppm2 9.243 !2
ASSI {174} (( resid 171 and name HN )) (( resid 142 and name HA )) 3.091 1.391 4.471 peak 877 weight 1.00000E+00 volume 2.46101E+05 ppm1 8.557 ppm2 4.972 !3
ASSI {175} (( resid 142 and name HN )) (( resid 171 and name HE21)) 3.102 1.402 4.782 peak 1483 weight 1.00000E+00 volume 2.48979E+05 ppm1 8.058 ppm2 7.751 !3
ASSI {176} (( resid 145 and name HN )) (( resid 144 and name HD21)) 2.979 1.279 2.029 peak 1238 weight 1.00000E+00 volume 3.34720E+05 ppm1 7.884 ppm2 7.339 !1
ASSI {177} (( resid 174 and name HN )) (( resid 145 and name HB2 )) 3.051 1.351 4.301 peak 256 weight 1.00000E+00 volume 2.67682E+05 ppm1 9.554 ppm2 1.855 !1
ASSI {178} (( resid 145 and name HN )) (( resid 173 and name HB1 )) 3.096 1.396 3.926 peak 1246 weight 1.00000E+00 volume 2.38725E+05 ppm1 7.882 ppm2 3.798 !2
ASSI {179} (( resid 146 and name HN )) (( resid 147 and name HA1 )) 2.923 1.223 2.873 peak 1279 weight 1.00000E+00 volume 3.60802E+05 ppm1 6.142 ppm2 4.268 !2
ASSI {180} (( resid 172 and name HN )) (( resid 147 and name HA1 )) 2.767 1.067 5.037 peak 1294 weight 1.00000E+00 volume 5.92645E+05 ppm1 8.359 ppm2 4.355 !4
ASSI {181} (( resid 149 and name HE21)) (( resid 60 and name HA )) 3.019 1.219 1.219 peak 317 weight 1.00000E+00 volume 2.99414E+05 ppm1 8.281 ppm2 4.688
ASSI {182} (( resid 151 and name HN )) (( resid 149 and name HA )) 2.901 1.201 3.731 peak 910 weight 1.00000E+00 volume 3.73264E+05 ppm1 8.279 ppm2 4.850 !2
ASSI {183} (( resid 150 and name HN )) (( resid 151 and name HG )) 3.191 1.491 4.741 peak 1452 weight 1.00000E+00 volume 1.86078E+05 ppm1 8.736 ppm2 1.394 !2
ASSI {184} (( resid 153 and name HN )) (( resid 151 and name HG )) 2.675 0.975 4.576 peak 723 weight 1.00000E+00 volume 8.83758E+05 ppm1 8.954 ppm2 1.364 !3
ASSI {185} (( resid 151 and name HN )) (( resid 164 and name HA2 )) 3.13 1.43 4.43 peak 911 weight 1.00000E+00 volume 2.19671E+05 ppm1 8.276 ppm2 4.520 !2
ASSI {186} (( resid 156 and name HN )) (( resid 154 and name HN )) 3.368 1.668 4.888 peak 1676 weight 1.00000E+00 volume 1.18791E+05 ppm1 8.307 ppm2 7.973 !2
ASSI {187} (( resid 160 and name HD1 )) (( resid 162 and name HN )) 3.027 1.327 2.238 peak 1477 weight 1.00000E+00 volume 3.03170E+05 ppm1 8.147 ppm2 4.048 !1
ASSI {188} (( resid 160 and name HB1 )) (( resid 162 and name HN )) 2.874 1.174 2.714 peak 1479 weight 1.00000E+00 volume 4.70641E+05 ppm1 8.159 ppm2 0.974 !2
ASSI {189} (( resid 161 and name HN )) (( resid 160 and name HG2 )) 2.956 1.156 1.156 peak 1561 weight 1.00000E+00 volume 3.73731E+05 ppm1 7.199 ppm2 1.787
ASSI {190} (( resid 164 and name HN )) (( resid 161 and name HN )) 2.998 1.298 2.718 peak 474 weight 1.00000E+00 volume 3.49365E+05 ppm1 7.816 ppm2 7.229 !2
ASSI {191} (( resid 167 and name HN )) (( resid 161 and name HG11)) 2.809 1.109 2.039 peak 1394 weight 1.00000E+00 volume 5.63966E+05 ppm1 7.640 ppm2 1.302 !1
ASSI {192} (( resid 162 and name HN )) (( resid 163 and name HZ2 )) 3.117 1.417 3.197 peak 1472 weight 1.00000E+00 volume 2.21351E+05 ppm1 8.164 ppm2 7.315 !2
ASSI {193} (( resid 162 and name HN )) ( resid 165 and name HB# ) 3.22 1.52 2.03 peak 1480 weight 1.00000E+00 volume 5.37070E+05 ppm1 8.155 ppm2 0.851 !1
ASSI {194} (( resid 163 and name HN )) (( resid 165 and name HA )) 3.003 1.303 3.003 peak 148 weight 1.00000E+00 volume 3.07596E+05 ppm1 7.592 ppm2 4.460 !1
ASSI {195} (( resid 164 and name HN )) (( resid 163 and name HE1 )) 3.064 1.364 2.694 peak 436 weight 1.00000E+00 volume 2.60498E+05 ppm1 9.778 ppm2 7.807 !2
ASSI {196} (( resid 170 and name HN )) (( resid 171 and name HA )) 2.996 1.296 2.596 peak 243 weight 1.00000E+00 volume 3.22808E+05 ppm1 7.290 ppm2 4.798 !2
ASSI {197} (( resid 173 and name HN )) (( resid 173 and name HB1 )) 3.03 1.23 1.23 peak 504 weight 1.00000E+00 volume 2.80782E+05 ppm1 8.939 ppm2 3.800
ASSI {198} (( resid 64 and name HN )) (( resid 178 and name HB1 )) 2.779 1.079 3.059 peak 1036 weight 1.00000E+00 volume 6.00803E+05 ppm1 8.557 ppm2 1.881 !2
!ASSI {199} (( resid 151 and name HN )) (( resid 149 and name HG1 )) 3.153 1.453 5.673 peak 917 weight 1.00000E+00 volume 2.13031E+05 ppm1 8.273 ppm2 2.366 !3
!ASSI {200} (( resid 23 and name HN )) (( resid 10 and name HB2 )) 2.903 1.203 5.183 peak 1264 weight 1.00000E+00 volume 4.11328E+05 ppm1 8.766 ppm2 3.168 !4
!ASSI {201} (( resid 37 and name HN )) ( resid 30 and name HD# ) 3.21 1.51 5.609 peak 1349 weight 1.00000E+00 volume 3.56109E+05 ppm1 9.784 ppm2 6.901 !3
!ASSI {202} (( resid 79 and name HN )) ( resid 70 and name HE# ) 3.187 1.487 5.057 peak 972 weight 1.00000E+00 volume 3.77395E+05 ppm1 7.889 ppm2 6.498 !4
!ASSI {203} (( resid 88 and name HN )) ( resid 4 and name HG2#) 3.441 1.741 4.961 peak 733 weight 1.00000E+00 volume 3.86313E+05 ppm1 8.696 ppm2 1.264 !5
!ASSI {204} (( resid 50 and name HA )) (( resid 82 and name HN )) 3.002 1.302 5.222 peak 152 weight 1.00000E+00 volume 3.19062E+05 ppm1 7.663 ppm2 5.622 !3
!ASSI {205} (( resid 151 and name HN )) (( resid 59 and name HA )) 3.044 1.344 5.144 peak 909 weight 1.00000E+00 volume 2.50529E+05 ppm1 8.282 ppm2 5.059 !4
!ASSI {206} (( resid 91 and name HN )) (( resid 94 and name HN )) 3.038 1.338 5.369 peak 1114 weight 1.00000E+00 volume 2.57613E+05 ppm1 8.336 ppm2 8.627 !3
!ASSI {207} (( resid 22 and name HN )) (( resid 19 and name HG1 )) 3.051 1.351 6.981 peak 1165 weight 1.00000E+00 volume 2.96711E+05 ppm1 7.539 ppm2 1.726 !3
!ASSI {208} (( resid 58 and name HN )) ( resid 79 and name HG# ) 3.134 1.434 5.334 peak 460 weight 1.00000E+00 volume 2.03276E+05 ppm1 8.318 ppm2 1.571 !4
!ASSI {209} (( resid 134 and name HN )) (( resid 175 and name HB2 )) 3.174 1.474 6.234 peak 104 weight 1.00000E+00 volume 2.01567E+05 ppm1 8.846 ppm2 0.848 !3
!ASSI {210} (( resid 136 and name HA )) (( resid 154 and name HN )) 3.148 1.448 5.128 peak 110 weight 1.00000E+00 volume 2.11848E+05 ppm1 8.292 ppm2 4.808 !5
!ASSI {211} (( resid 171 and name HN )) (( resid 146 and name HN )) 3.03 1.33 6.12 peak 1270 weight 1.00000E+00 volume 3.13418E+05 ppm1 6.139 ppm2 8.497 !4
!ASSI {212} (( resid 48 and name HN )) (( resid 84 and name HE )) 3.131 1.431 5.082 peak 261 weight 1.00000E+00 volume 2.16181E+05 ppm1 9.530 ppm2 6.535 !4
!ASSI {213} (( resid 118 and name HN )) ( resid 170 and name HG1#) 3.571 1.871 4.611 peak 745 weight 1.00000E+00 volume 2.22973E+05 ppm1 8.679 ppm2 0.519 !4
!ASSI {214} (( resid 51 and name HN )) (( resid 82 and name HN )) 3.195 1.495 5.385 peak 48 weight 1.00000E+00 volume 1.84968E+05 ppm1 7.666 ppm2 9.603 !3
!ASSI {215} (( resid 81 and name HN )) (( resid 52 and name HE )) 3.208 1.508 5.598 peak 1419 weight 1.00000E+00 volume 1.85771E+05 ppm1 8.733 ppm2 6.987 !3
!ASSI {216} ( resid 170 and name HG2#) (( resid 146 and name HN )) 3.509 1.809 5.479 peak 1287 weight 1.00000E+00 volume 2.59562E+05 ppm1 6.146 ppm2 0.760 !3
!ASSI {217} (( resid 69 and name HN )) (( resid 71 and name HE21)) 2.225 0.525 5.975 peak 791 weight 1.00000E+00 volume 5.55528E+06 ppm1 6.916 ppm2 7.209 !6
!ASSI {218} (( resid 134 and name HN )) (( resid 154 and name HN )) 3.36 1.66 5.18 peak 94 weight 1.00000E+00 volume 1.23872E+05 ppm1 8.876 ppm2 8.326 !3
!ASSI {219} (( resid 46 and name HN )) (( resid 47 and name HZ3 )) 3.029 1.329 6.349 peak 1045 weight 1.00000E+00 volume 2.76172E+05 ppm1 8.056 ppm2 6.902 !3
!ASSI {220} (( resid 177 and name HA )) (( resid 90 and name HN )) 3.008 1.308 6.338 peak 561 weight 1.00000E+00 volume 3.00584E+05 ppm1 8.702 ppm2 4.227 !4
!ASSI {221} (( resid 24 and name HB2 )) (( resid 22 and name HN )) 3.061 1.361 7.19 peak 1161 weight 1.00000E+00 volume 2.66324E+05 ppm1 7.539 ppm2 2.509 !3
!ASSI {222} (( resid 145 and name HN )) ( resid 170 and name HG1#) 3.516 1.816 5.126 peak 1250 weight 1.00000E+00 volume 2.50172E+05 ppm1 7.884 ppm2 0.511 !3
!ASSI {223} ( resid 89 and name HD# ) (( resid 154 and name HN )) 3.215 1.515 7.205 peak 111 weight 1.00000E+00 volume 1.72441E+05 ppm1 8.305 ppm2 3.627 !4
!ASSI {224} (( resid 28 and name HN )) (( resid 23 and name HB1 )) 3.104 1.404 7.304 peak 1337 weight 1.00000E+00 volume 2.36031E+05 ppm1 9.235 ppm2 3.085 !3
!ASSI {225} ( resid 62 and name HD2#) (( resid 8 and name HN )) 3.654 1.954 6.574 peak 900 weight 1.00000E+00 volume 1.96657E+05 ppm1 8.463 ppm2 -0.200 !4
!ASSI {226} (( resid 68 and name HD1 )) (( resid 74 and name HN )) 2.769 1.069 7.239 peak 356 weight 1.00000E+00 volume 6.24768E+05 ppm1 7.633 ppm2 3.901 !3
!ASSI {227} (( resid 153 and name HN )) (( resid 131 and name HA )) 2.745 1.045 7.736 peak 721 weight 1.00000E+00 volume 6.97353E+05 ppm1 8.957 ppm2 5.210 !1
ASSI {0} ( resid 62 and name HD2#) (( resid 73 and name HE1 )) 3.652 1.952 4.982 peak 557 weight 1.00000E+00 volume 1.85762E+05 ppm1 9.986 ppm2 -0.243 !2
ASSI {1} (( resid 64 and name HE21)) ( resid 67 and name HE# ) 2.795 1.095 2.995 peak 334 weight 1.00000E+00 volume 1.01536E+06 ppm1 7.575 ppm2 6.804 !2
ASSI {2} (( resid 70 and name HB2 )) (( resid 73 and name HE1 )) 2.833 1.133 2.803 peak 550 weight 1.00000E+00 volume 5.01377E+05 ppm1 9.988 ppm2 2.201 !1
ASSI {3} (( resid 73 and name HE3 )) (( resid 73 and name HE1 )) 3.118 1.418 2.308 peak 537 weight 1.00000E+00 volume 2.22501E+05 ppm1 9.998 ppm2 6.409 !1
ASSI {4} (( resid 121 and name HE22)) (( resid 98 and name HG12)) 2.947 1.247 5.627 peak 609 weight 1.00000E+00 volume 3.64275E+05 ppm1 6.804 ppm2 1.413 !2
ASSI {5} (( resid 137 and name HE1 )) ( resid 96 and name HG2#) 3.649 1.849 1.849 peak 301 weight 1.00000E+00 volume 1.86868E+05 ppm1 9.075 ppm2 -0.440
ASSI {6} ( resid 138 and name HG2#) (( resid 149 and name HE22)) 3.512 1.812 2.332 peak 323 weight 1.00000E+00 volume 2.50845E+05 ppm1 7.908 ppm2 0.357 !1
!ASSI {7} ( resid 67 and name HE# ) (( resid 73 and name HE1 )) 3.088 1.388 5.998 peak 533 weight 1.00000E+00 volume 4.71050E+05 ppm1 9.991 ppm2 6.850 !3
ASSI {0} ( resid 4 and name HG2#) (( resid 3 and name HN )) 3.269 1.569 3.74 peak 4892 weight 1.00000E+00 volume 4.09930E+05 ppm1 8.679 ppm2 1.199 !4
ASSI {1} (( resid 5 and name HN )) (( resid 4 and name HB )) 2.345 0.645 2.525 peak 1686 weight 1.00000E+00 volume 2.73436E+06 ppm1 8.314 ppm2 4.269 !2
ASSI {2} ( resid 6 and name HG2#) (( resid 87 and name HN )) 3.45 1.75 2.18 peak 3286 weight 1.00000E+00 volume 2.52063E+05 ppm1 8.676 ppm2 1.024 !1
ASSI {3} (( resid 7 and name HD2 )) (( resid 7 and name HN )) 2.863 1.163 3.273 peak 2254 weight 1.00000E+00 volume 4.13786E+05 ppm1 8.590 ppm2 1.493 !2
ASSI {4} (( resid 9 and name HN )) (( resid 7 and name HE2 )) 3.151 1.451 3.041 peak 2532 weight 1.00000E+00 volume 1.88160E+05 ppm1 8.358 ppm2 2.751 !2
ASSI {5} (( resid 9 and name HN )) (( resid 8 and name HB )) 2.679 0.979 1.548 peak 2549 weight 1.00000E+00 volume 7.75917E+05 ppm1 8.355 ppm2 -0.356 !1
ASSI {6} (( resid 9 and name HN )) (( resid 8 and name HG12)) 2.593 0.793 0.793 peak 2552 weight 1.00000E+00 volume 1.06549E+06 ppm1 8.359 ppm2 -0.795
ASSI {7} (( resid 8 and name HN )) (( resid 8 and name HB )) 2.819 1.019 1.019 peak 2824 weight 1.00000E+00 volume 4.87594E+05 ppm1 8.461 ppm2 -0.351
ASSI {8} (( resid 84 and name HN )) ( resid 10 and name HE# ) 3.228 1.528 3.858 peak 2978 weight 1.00000E+00 volume 3.34965E+05 ppm1 10.097 ppm2 7.074 !3
ASSI {9} (( resid 50 and name HN )) ( resid 10 and name HE# ) 3.035 1.335 3.746 peak 4629 weight 1.00000E+00 volume 4.95516E+05 ppm1 8.871 ppm2 7.081 !3
ASSI {10} (( resid 25 and name HN )) ( resid 10 and name HE# ) 3.204 1.504 4.134 peak 5948 weight 1.00000E+00 volume 3.32288E+05 ppm1 8.275 ppm2 7.081 !3
ASSI {11} (( resid 70 and name HB1 )) (( resid 11 and name HN )) 2.534 0.834 5.125 peak 94 weight 1.00000E+00 volume 1.32579E+06 ppm1 9.014 ppm2 2.276 !3
ASSI {12} (( resid 42 and name HN )) ( resid 11 and name HD# ) 3.46 1.76 4.0 peak 433 weight 1.00000E+00 volume 1.61344E+05 ppm1 9.326 ppm2 6.738 !2
ASSI {13} (( resid 11 and name HN )) ( resid 30 and name HE# ) 3.168 1.468 4.238 peak 549 weight 1.00000E+00 volume 3.43394E+05 ppm1 9.029 ppm2 6.412 !3
ASSI {14} (( resid 11 and name HN )) ( resid 8 and name HD1#) 3.365 1.665 4.616 peak 557 weight 1.00000E+00 volume 3.20309E+05 ppm1 9.014 ppm2 -0.108 !3
ASSI {15} (( resid 20 and name HN )) ( resid 11 and name HD# ) 3.259 1.559 3.209 peak 2641 weight 1.00000E+00 volume 2.78764E+05 ppm1 8.174 ppm2 6.726 !2
ASSI {16} (( resid 40 and name HN )) (( resid 11 and name HB1 )) 3.027 1.327 3.827 peak 2708 weight 1.00000E+00 volume 2.56826E+05 ppm1 9.096 ppm2 3.374 !3
ASSI {17} ( resid 11 and name HD# ) (( resid 12 and name HN )) 3.167 1.367 1.367 peak 4004 weight 1.00000E+00 volume 3.65941E+05 ppm1 9.202 ppm2 6.782
ASSI {18} (( resid 37 and name HN )) (( resid 11 and name HN )) 2.932 1.232 4.412 peak 4101 weight 1.00000E+00 volume 3.44166E+05 ppm1 9.778 ppm2 9.054 !2
ASSI {19} (( resid 20 and name HN )) (( resid 12 and name HN )) 3.027 1.327 1.767 peak 5995 weight 1.00000E+00 volume 2.57561E+05 ppm1 8.187 ppm2 9.209 !1
ASSI {20} (( resid 38 and name HD22)) (( resid 13 and name HA )) 3.141 1.341 1.341 peak 130 weight 1.00000E+00 volume 1.95943E+05 ppm1 8.139 ppm2 5.377
ASSI {21} (( resid 14 and name HN )) (( resid 17 and name HE22)) 3.042 1.342 2.831 peak 1781 weight 1.00000E+00 volume 2.61153E+05 ppm1 8.586 ppm2 6.889 !2
ASSI {22} (( resid 14 and name HN )) (( resid 69 and name HG2 )) 2.939 1.239 2.979 peak 1799 weight 1.00000E+00 volume 3.26510E+05 ppm1 8.575 ppm2 2.050 !2
ASSI {23} (( resid 69 and name HN )) (( resid 14 and name HG1 )) 2.991 1.291 3.851 peak 2509 weight 1.00000E+00 volume 2.83766E+05 ppm1 6.914 ppm2 1.446 !4
ASSI {24} (( resid 71 and name HN )) ( resid 14 and name HD# ) 2.851 1.151 3.7 peak 4374 weight 1.00000E+00 volume 4.31043E+05 ppm1 8.524 ppm2 1.624 !3
ASSI {25} (( resid 15 and name HD21)) (( resid 69 and name HA )) 3.098 1.398 2.718 peak 520 weight 1.00000E+00 volume 2.32779E+05 ppm1 7.518 ppm2 5.343 !2
ASSI {26} (( resid 15 and name HN )) (( resid 15 and name HD21)) 3.151 1.35 1.35 peak 2010 weight 1.00000E+00 volume 1.86487E+05 ppm1 9.261 ppm2 7.541
ASSI {27} (( resid 15 and name HN )) (( resid 17 and name HA )) 3.042 1.342 4.321 peak 2020 weight 1.00000E+00 volume 2.55662E+05 ppm1 9.265 ppm2 4.659 !2
ASSI {28} (( resid 16 and name HN )) ( resid 16 and name HE# ) 3.192 1.393 1.393 peak 2363 weight 1.00000E+00 volume 3.40916E+05 ppm1 8.007 ppm2 7.286
ASSI {29} (( resid 17 and name HN )) (( resid 16 and name HB1 )) 2.654 0.954 1.954 peak 2608 weight 1.00000E+00 volume 8.38771E+05 ppm1 6.262 ppm2 2.020 !1
ASSI {30} (( resid 39 and name HN )) (( resid 16 and name HA )) 2.876 1.176 3.866 peak 3115 weight 1.00000E+00 volume 3.84552E+05 ppm1 8.395 ppm2 2.876 !3
ASSI {31} (( resid 21 and name HN )) (( resid 16 and name HB2 )) 3.0 1.3 7.48 peak 3359 weight 1.00000E+00 volume 2.79216E+05 ppm1 8.932 ppm2 2.948 !2
ASSI {32} (( resid 18 and name HN )) (( resid 17 and name HE22)) 2.994 1.294 3.933 peak 1589 weight 1.00000E+00 volume 2.84060E+05 ppm1 8.384 ppm2 6.883 !2
ASSI {33} (( resid 17 and name HN )) (( resid 39 and name HA )) 2.939 1.239 4.479 peak 2589 weight 1.00000E+00 volume 3.63457E+05 ppm1 6.266 ppm2 4.983 !3
ASSI {34} (( resid 17 and name HN )) (( resid 20 and name HB1 )) 3.054 1.354 3.315 peak 2612 weight 1.00000E+00 volume 2.31071E+05 ppm1 6.258 ppm2 1.331 !2
ASSI {35} (( resid 20 and name HN )) (( resid 19 and name HN )) 2.612 0.912 3.182 peak 1809 weight 1.00000E+00 volume 1.02619E+06 ppm1 8.511 ppm2 8.196 !2
ASSI {36} (( resid 21 and name HN )) (( resid 19 and name HB1 )) 2.873 1.173 4.144 peak 3367 weight 1.00000E+00 volume 4.09171E+05 ppm1 8.927 ppm2 1.840 !1
ASSI {37} (( resid 20 and name HN )) (( resid 21 and name HN )) 2.746 1.046 1.726 peak 3332 weight 1.00000E+00 volume 6.38340E+05 ppm1 8.931 ppm2 8.194 !1
ASSI {38} (( resid 34 and name HB2 )) (( resid 22 and name HN )) 3.066 1.366 4.075 peak 3540 weight 1.00000E+00 volume 2.46257E+05 ppm1 7.551 ppm2 1.849 !3
ASSI {39} (( resid 34 and name HB1 )) (( resid 22 and name HN )) 3.076 1.376 6.036 peak 3544 weight 1.00000E+00 volume 2.41108E+05 ppm1 7.534 ppm2 1.274 !4
ASSI {40} (( resid 24 and name HN )) ( resid 22 and name HB# ) 3.072 1.372 3.882 peak 4182 weight 1.00000E+00 volume 2.31066E+05 ppm1 8.556 ppm2 2.195 !3
ASSI {41} (( resid 23 and name HN )) (( resid 25 and name HN )) 2.829 1.129 4.479 peak 4534 weight 1.00000E+00 volume 4.67897E+05 ppm1 8.274 ppm2 8.714 !3
ASSI {42} (( resid 24 and name HN )) (( resid 24 and name HB2 )) 2.6 0.9 1.48 peak 4180 weight 1.00000E+00 volume 1.06373E+06 ppm1 8.566 ppm2 2.570 !1
ASSI {43} (( resid 25 and name HN )) (( resid 24 and name HB2 )) 2.632 0.932 2.952 peak 4562 weight 1.00000E+00 volume 9.10332E+05 ppm1 8.273 ppm2 2.567 !2
ASSI {44} (( resid 24 and name HB2 )) (( resid 6 and name HN )) 2.925 1.225 2.915 peak 5823 weight 1.00000E+00 volume 3.67962E+05 ppm1 8.125 ppm2 2.577 !1
ASSI {45} (( resid 8 and name HN )) (( resid 25 and name HN )) 2.724 1.024 3.473 peak 5944 weight 1.00000E+00 volume 6.87148E+05 ppm1 8.275 ppm2 8.431 !4
ASSI {46} (( resid 26 and name HN )) (( resid 27 and name HA )) 2.737 1.037 3.397 peak 2647 weight 1.00000E+00 volume 6.81841E+05 ppm1 8.165 ppm2 5.047 !2
ASSI {47} (( resid 84 and name HN )) (( resid 27 and name HN )) 3.165 1.465 2.985 peak 1918 weight 1.00000E+00 volume 1.77855E+05 ppm1 9.460 ppm2 10.119 !2
ASSI {48} (( resid 27 and name HN )) (( resid 83 and name HA )) 3.066 1.366 2.745 peak 1929 weight 1.00000E+00 volume 2.33603E+05 ppm1 9.466 ppm2 6.418 !2
ASSI {49} ( resid 84 and name HG# ) (( resid 27 and name HN )) 2.962 1.262 2.662 peak 1941 weight 1.00000E+00 volume 3.05102E+05 ppm1 9.471 ppm2 1.308 !2
ASSI {50} ( resid 85 and name HB# ) (( resid 27 and name HN )) 3.517 1.817 4.147 peak 1944 weight 1.00000E+00 volume 2.18350E+05 ppm1 9.456 ppm2 0.161 !3
ASSI {51} (( resid 53 and name HB2 )) (( resid 29 and name HN )) 2.896 1.196 4.596 peak 1196 weight 1.00000E+00 volume 3.83094E+05 ppm1 7.623 ppm2 2.138 !2
ASSI {52} (( resid 55 and name HN )) ( resid 30 and name HD# ) 3.003 1.303 5.203 peak 1422 weight 1.00000E+00 volume 5.00976E+05 ppm1 7.426 ppm2 6.888 !2
ASSI {53} (( resid 32 and name HN )) ( resid 30 and name HD# ) 3.098 1.398 3.018 peak 4198 weight 1.00000E+00 volume 4.27141E+05 ppm1 7.635 ppm2 6.833 !2
ASSI {54} (( resid 30 and name HN )) ( resid 30 and name HE# ) 3.352 1.552 1.552 peak 4450 weight 1.00000E+00 volume 2.16180E+05 ppm1 8.625 ppm2 6.397
ASSI {55} (( resid 53 and name HA )) (( resid 30 and name HN )) 3.041 1.341 2.601 peak 4456 weight 1.00000E+00 volume 2.45190E+05 ppm1 8.630 ppm2 3.922 !2
ASSI {56} (( resid 30 and name HB1 )) (( resid 34 and name HN )) 3.018 1.318 4.518 peak 4806 weight 1.00000E+00 volume 2.66361E+05 ppm1 7.322 ppm2 2.680 !4
ASSI {57} (( resid 31 and name HN )) ( resid 33 and name HD# ) 3.213 1.513 3.073 peak 3061 weight 1.00000E+00 volume 3.13623E+05 ppm1 8.745 ppm2 6.777 !2
ASSI {58} (( resid 35 and name HA )) (( resid 31 and name HN )) 2.932 1.232 4.832 peak 3067 weight 1.00000E+00 volume 3.23563E+05 ppm1 8.741 ppm2 4.520 !3
ASSI {59} (( resid 31 and name HN )) (( resid 33 and name HB1 )) 3.038 1.338 5.389 peak 3076 weight 1.00000E+00 volume 2.48774E+05 ppm1 8.750 ppm2 2.216 !3
ASSI {60} (( resid 54 and name HN )) (( resid 31 and name HB2 )) 2.914 1.214 4.394 peak 4282 weight 1.00000E+00 volume 3.35611E+05 ppm1 9.935 ppm2 3.060 !3
ASSI {61} ( resid 33 and name HD# ) (( resid 32 and name HN )) 3.015 1.215 1.215 peak 4196 weight 1.00000E+00 volume 5.68224E+05 ppm1 7.632 ppm2 6.783
ASSI {62} (( resid 81 and name HB1 )) (( resid 32 and name HN )) 2.958 1.258 5.388 peak 4210 weight 1.00000E+00 volume 3.23770E+05 ppm1 7.631 ppm2 2.952 !3
ASSI {63} (( resid 34 and name HB2 )) (( resid 33 and name HN )) 3.048 1.348 2.948 peak 3610 weight 1.00000E+00 volume 2.36362E+05 ppm1 7.275 ppm2 1.849 !2
ASSI {64} (( resid 35 and name HN )) (( resid 34 and name HG )) 2.623 0.823 0.823 peak 1058 weight 1.00000E+00 volume 9.23081E+05 ppm1 9.604 ppm2 1.725
ASSI {65} (( resid 35 and name HA )) (( resid 80 and name HN )) 3.028 1.328 4.878 peak 2889 weight 1.00000E+00 volume 2.64340E+05 ppm1 7.143 ppm2 4.473 !3
ASSI {66} (( resid 37 and name HN )) (( resid 36 and name HN )) 2.793 1.093 1.663 peak 2178 weight 1.00000E+00 volume 5.22069E+05 ppm1 7.959 ppm2 9.748 !1
ASSI {67} (( resid 80 and name HN )) (( resid 36 and name HN )) 2.96 1.26 3.69 peak 2181 weight 1.00000E+00 volume 3.13826E+05 ppm1 7.947 ppm2 7.115 !2
ASSI {68} (( resid 79 and name HN )) (( resid 36 and name HB1 )) 2.81 1.11 5.76 peak 3023 weight 1.00000E+00 volume 5.17523E+05 ppm1 7.867 ppm2 2.040 !3
ASSI {69} (( resid 79 and name HB2 )) (( resid 37 and name HN )) 3.003 1.303 3.293 peak 4134 weight 1.00000E+00 volume 2.79037E+05 ppm1 9.783 ppm2 1.934 !3
ASSI {70} (( resid 37 and name HN )) (( resid 40 and name HG11)) 3.024 1.324 4.814 peak 5843 weight 1.00000E+00 volume 2.47377E+05 ppm1 9.786 ppm2 1.422 !3
ASSI {71} (( resid 39 and name HN )) (( resid 40 and name HG11)) 2.736 1.036 2.175 peak 3126 weight 1.00000E+00 volume 6.61996E+05 ppm1 8.398 ppm2 1.410 !1
ASSI {72} (( resid 40 and name HN )) (( resid 73 and name HZ3 )) 2.655 0.955 4.485 peak 2692 weight 1.00000E+00 volume 8.50489E+05 ppm1 9.094 ppm2 6.650 !3
ASSI {73} (( resid 40 and name HN )) (( resid 67 and name HA )) 2.705 1.005 1.565 peak 2699 weight 1.00000E+00 volume 6.96679E+05 ppm1 9.091 ppm2 5.131 !1
ASSI {74} (( resid 40 and name HN )) ( resid 68 and name HB# ) 2.995 1.295 3.085 peak 2715 weight 1.00000E+00 volume 2.77326E+05 ppm1 9.105 ppm2 2.112 !2
ASSI {75} (( resid 40 and name HN )) (( resid 41 and name HG2 )) 2.96 1.26 2.47 peak 2718 weight 1.00000E+00 volume 3.23940E+05 ppm1 9.086 ppm2 1.313 !1
OR {75} (( resid 40 and name HN )) (( resid 41 and name HD2 ))
ASSI {76} (( resid 41 and name HB1 )) (( resid 66 and name HN )) 2.806 1.106 2.846 peak 1717 weight 1.00000E+00 volume 5.03208E+05 ppm1 8.326 ppm2 1.757 !1
ASSI {77} (( resid 41 and name HB2 )) (( resid 66 and name HN )) 2.856 1.156 3.005 peak 1718 weight 1.00000E+00 volume 4.37211E+05 ppm1 8.323 ppm2 1.662 !2
OR {77} (( resid 66 and name HN )) (( resid 41 and name HE1 ))
ASSI {78} (( resid 66 and name HN )) (( resid 41 and name HD1 )) 2.979 1.279 5.419 peak 1719 weight 1.00000E+00 volume 2.98113E+05 ppm1 8.324 ppm2 1.429 !3
ASSI {79} (( resid 67 and name HN )) (( resid 41 and name HA )) 2.687 0.887 0.887 peak 2082 weight 1.00000E+00 volume 7.27564E+05 ppm1 9.255 ppm2 4.966
ASSI {80} (( resid 67 and name HN )) (( resid 41 and name HG2 )) 2.851 1.05 1.05 peak 2099 weight 1.00000E+00 volume 4.29066E+05 ppm1 9.255 ppm2 1.319
OR {80} (( resid 41 and name HD2 )) (( resid 67 and name HN ))
ASSI {81} (( resid 67 and name HN )) (( resid 41 and name HG1 )) 2.913 1.213 2.244 peak 2102 weight 1.00000E+00 volume 3.53667E+05 ppm1 9.255 ppm2 0.810 !2
ASSI {82} (( resid 9 and name HN )) (( resid 41 and name HG2 )) 2.833 1.133 3.223 peak 2540 weight 1.00000E+00 volume 4.88586E+05 ppm1 8.362 ppm2 1.317 !2
OR {82} (( resid 9 and name HN )) (( resid 41 and name HD2 ))
ASSI {83} (( resid 8 and name HN )) (( resid 41 and name HG1 )) 3.016 1.316 7.106 peak 2819 weight 1.00000E+00 volume 2.79998E+05 ppm1 8.468 ppm2 0.767 !3
ASSI {84} (( resid 41 and name HN )) (( resid 67 and name HN )) 2.972 1.272 1.972 peak 3614 weight 1.00000E+00 volume 2.98691E+05 ppm1 9.037 ppm2 9.277 !1
ASSI {85} (( resid 41 and name HB2 )) (( resid 41 and name HN )) 2.611 0.911 1.331 peak 3639 weight 1.00000E+00 volume 9.37508E+05 ppm1 9.037 ppm2 1.653 !1
OR {85} (( resid 41 and name HE1 )) (( resid 41 and name HN ))
ASSI {86} (( resid 8 and name HG12)) (( resid 41 and name HN )) 3.086 1.386 2.646 peak 3655 weight 1.00000E+00 volume 2.25446E+05 ppm1 9.041 ppm2 -0.808 !2
ASSI {87} (( resid 42 and name HN )) (( resid 67 and name HN )) 2.929 1.229 3.139 peak 425 weight 1.00000E+00 volume 3.58989E+05 ppm1 9.325 ppm2 9.223 !2
ASSI {88} (( resid 42 and name HN )) (( resid 66 and name HA )) 2.562 0.862 1.952 peak 435 weight 1.00000E+00 volume 1.18439E+06 ppm1 9.326 ppm2 4.844 !2
ASSI {89} (( resid 66 and name HG1 )) (( resid 42 and name HN )) 3.391 1.691 2.521 peak 442 weight 1.00000E+00 volume 1.07420E+05 ppm1 9.326 ppm2 2.256 !1
ASSI {90} (( resid 8 and name HG11)) (( resid 42 and name HN )) 3.048 1.348 1.768 peak 616 weight 1.00000E+00 volume 2.56752E+05 ppm1 9.331 ppm2 0.493 !1
ASSI {91} (( resid 47 and name HE1 )) (( resid 42 and name HN )) 2.87 1.17 4.241 peak 1518 weight 1.00000E+00 volume 4.22472E+05 ppm1 9.465 ppm2 9.347 !2
ASSI {92} (( resid 66 and name HN )) ( resid 42 and name HG1#) 3.307 1.607 4.157 peak 1723 weight 1.00000E+00 volume 3.99775E+05 ppm1 8.331 ppm2 0.698 !3
ASSI {93} ( resid 42 and name HG2#) (( resid 7 and name HN )) 3.288 1.588 2.088 peak 2255 weight 1.00000E+00 volume 3.71892E+05 ppm1 8.589 ppm2 1.112 !1
ASSI {94} (( resid 64 and name HN )) (( resid 42 and name HN )) 2.983 1.283 3.943 peak 3177 weight 1.00000E+00 volume 2.87481E+05 ppm1 8.558 ppm2 9.293 !2
ASSI {95} (( resid 8 and name HN )) (( resid 43 and name HB2 )) 2.827 1.127 2.786 peak 2812 weight 1.00000E+00 volume 4.74880E+05 ppm1 8.468 ppm2 1.929 !2
ASSI {96} (( resid 44 and name HN )) (( resid 47 and name HE1 )) 3.027 1.327 2.888 peak 2208 weight 1.00000E+00 volume 2.61391E+05 ppm1 8.432 ppm2 9.436 !2
ASSI {97} (( resid 44 and name HN )) (( resid 6 and name HA )) 2.69 0.99 2.78 peak 2213 weight 1.00000E+00 volume 7.01015E+05 ppm1 8.441 ppm2 4.553 !2
ASSI {98} (( resid 44 and name HN )) ( resid 6 and name HG2#) 3.514 1.814 3.404 peak 2229 weight 1.00000E+00 volume 2.32194E+05 ppm1 8.439 ppm2 0.965 !2
ASSI {99} (( resid 44 and name HA2 )) (( resid 6 and name HN )) 2.688 0.988 4.408 peak 4060 weight 1.00000E+00 volume 7.48610E+05 ppm1 8.123 ppm2 4.209 !3
ASSI {100} (( resid 5 and name HN )) (( resid 45 and name HA1 )) 2.424 0.724 5.593 peak 1689 weight 1.00000E+00 volume 2.08041E+06 ppm1 8.314 ppm2 3.875 !3
ASSI {101} (( resid 6 and name HN )) (( resid 45 and name HA1 )) 2.487 0.787 3.418 peak 4064 weight 1.00000E+00 volume 1.60185E+06 ppm1 8.125 ppm2 3.881 !2
ASSI {102} (( resid 62 and name HN )) (( resid 46 and name HA )) 2.889 1.189 3.51 peak 964 weight 1.00000E+00 volume 3.77846E+05 ppm1 9.645 ppm2 4.863 !2
ASSI {103} (( resid 64 and name HG2 )) (( resid 46 and name HN )) 2.84 1.14 3.29 peak 3253 weight 1.00000E+00 volume 4.23849E+05 ppm1 8.068 ppm2 2.278 !1
ASSI {104} (( resid 47 and name HB2 )) (( resid 86 and name HN )) 2.992 1.292 2.222 peak 585 weight 1.00000E+00 volume 2.96270E+05 ppm1 8.071 ppm2 2.687 !1
ASSI {105} (( resid 85 and name HN )) (( resid 47 and name HA )) 2.728 1.028 2.747 peak 889 weight 1.00000E+00 volume 6.17476E+05 ppm1 8.236 ppm2 4.845 !2
ASSI {106} (( resid 47 and name HE1 )) (( resid 9 and name HA )) 3.032 1.332 5.502 peak 1494 weight 1.00000E+00 volume 2.95996E+05 ppm1 9.466 ppm2 4.649 !3
ASSI {107} (( resid 9 and name HN )) (( resid 47 and name HB2 )) 2.995 1.295 4.005 peak 2531 weight 1.00000E+00 volume 2.93248E+05 ppm1 8.351 ppm2 2.637 !2
ASSI {108} (( resid 47 and name HZ2 )) (( resid 6 and name HN )) 2.965 1.265 2.515 peak 4056 weight 1.00000E+00 volume 3.05197E+05 ppm1 8.123 ppm2 6.939 !2
ASSI {109} (( resid 85 and name HN )) (( resid 48 and name HN )) 3.111 1.411 1.971 peak 807 weight 1.00000E+00 volume 2.17254E+05 ppm1 9.521 ppm2 8.219 !1
ASSI {110} (( resid 48 and name HN )) (( resid 49 and name HA )) 3.104 1.404 1.904 peak 816 weight 1.00000E+00 volume 2.21545E+05 ppm1 9.519 ppm2 5.376 !1
ASSI {111} (( resid 49 and name HN )) ( resid 8 and name HD1#) 3.612 1.812 1.812 peak 4784 weight 1.00000E+00 volume 1.60344E+05 ppm1 9.078 ppm2 -0.109
ASSI {112} (( resid 57 and name HN )) (( resid 52 and name HG2 )) 2.71 1.01 4.1 peak 2679 weight 1.00000E+00 volume 6.82958E+05 ppm1 8.430 ppm2 1.393 !3
ASSI {113} (( resid 52 and name HN )) (( resid 82 and name HN )) 3.004 1.304 4.824 peak 3474 weight 1.00000E+00 volume 2.67410E+05 ppm1 8.266 ppm2 7.666 !4
ASSI {114} (( resid 55 and name HN )) (( resid 52 and name HN )) 3.131 1.431 3.462 peak 3475 weight 1.00000E+00 volume 2.08623E+05 ppm1 8.270 ppm2 7.449 !2
ASSI {115} (( resid 52 and name HN )) ( resid 58 and name HD# ) 3.282 1.582 3.752 peak 3476 weight 1.00000E+00 volume 2.61691E+05 ppm1 8.268 ppm2 7.187 !3
ASSI {116} (( resid 52 and name HN )) (( resid 52 and name HE )) 2.857 1.157 2.037 peak 3477 weight 1.00000E+00 volume 4.36420E+05 ppm1 8.267 ppm2 7.014 !1
ASSI {117} (( resid 52 and name HN )) (( resid 59 and name HA )) 3.13 1.43 3.52 peak 3488 weight 1.00000E+00 volume 1.90294E+05 ppm1 8.269 ppm2 5.081 !2
ASSI {118} (( resid 52 and name HG2 )) (( resid 52 and name HN )) 2.364 0.664 2.124 peak 3508 weight 1.00000E+00 volume 2.42873E+06 ppm1 8.264 ppm2 1.447 !2
ASSI {119} (( resid 55 and name HN )) (( resid 83 and name HN )) 3.022 1.322 6.352 peak 1419 weight 1.00000E+00 volume 2.58163E+05 ppm1 7.423 ppm2 9.718 !4
ASSI {120} (( resid 57 and name HN )) (( resid 58 and name HA )) 2.933 1.233 3.473 peak 2666 weight 1.00000E+00 volume 3.15793E+05 ppm1 8.439 ppm2 4.199 !2
ASSI {121} (( resid 62 and name HN )) (( resid 8 and name HG11)) 3.066 1.366 6.276 peak 980 weight 1.00000E+00 volume 2.31174E+05 ppm1 9.647 ppm2 0.546 !3
ASSI {122} ( resid 62 and name HD2#) (( resid 9 and name HN )) 3.307 1.607 3.417 peak 2547 weight 1.00000E+00 volume 3.88693E+05 ppm1 8.361 ppm2 -0.216 !2
ASSI {123} ( resid 62 and name HD1#) (( resid 64 and name HN )) 3.466 1.766 4.366 peak 3207 weight 1.00000E+00 volume 2.60115E+05 ppm1 8.558 ppm2 0.244 !2
ASSI {124} (( resid 63 and name HD1 )) (( resid 65 and name HN )) 2.723 1.023 5.193 peak 2161 weight 1.00000E+00 volume 5.30698E+05 ppm1 8.659 ppm2 4.131 !2
ASSI {125} (( resid 64 and name HE22)) (( resid 65 and name HN )) 3.188 1.488 2.038 peak 1097 weight 1.00000E+00 volume 1.62804E+05 ppm1 6.918 ppm2 8.634 !1
ASSI {126} (( resid 64 and name HB1 )) (( resid 7 and name HN )) 3.056 1.356 5.396 peak 2249 weight 1.00000E+00 volume 2.32247E+05 ppm1 8.580 ppm2 1.990 !3
ASSI {127} (( resid 65 and name HN )) ( resid 67 and name HD# ) 3.395 1.695 2.305 peak 2153 weight 1.00000E+00 volume 2.01266E+05 ppm1 8.659 ppm2 7.075 !1
ASSI {128} (( resid 65 and name HN )) (( resid 67 and name HB2 )) 2.877 1.177 4.807 peak 2163 weight 1.00000E+00 volume 3.63881E+05 ppm1 8.649 ppm2 3.791 !2
ASSI {129} (( resid 68 and name HA )) (( resid 67 and name HN )) 3.069 1.269 1.269 peak 2088 weight 1.00000E+00 volume 2.14903E+05 ppm1 9.256 ppm2 3.706
ASSI {130} (( resid 69 and name HN )) (( resid 67 and name HB1 )) 2.801 1.002 1.002 peak 2497 weight 1.00000E+00 volume 5.13201E+05 ppm1 6.915 ppm2 3.253
ASSI {131} (( resid 73 and name HN )) (( resid 67 and name HA )) 2.866 1.166 4.136 peak 3400 weight 1.00000E+00 volume 4.45038E+05 ppm1 7.279 ppm2 5.182 !4
ASSI {132} (( resid 70 and name HN )) (( resid 69 and name HA )) 2.401 0.701 1.401 peak 1523 weight 1.00000E+00 volume 2.13014E+06 ppm1 8.407 ppm2 5.353 !1
ASSI {133} (( resid 69 and name HN )) (( resid 72 and name HE )) 2.796 1.096 3.807 peak 2478 weight 1.00000E+00 volume 4.92419E+05 ppm1 6.918 ppm2 7.703 !4
ASSI {134} (( resid 69 and name HA )) (( resid 72 and name HN )) 3.052 1.352 1.972 peak 4035 weight 1.00000E+00 volume 2.18493E+05 ppm1 8.039 ppm2 5.351 !1
ASSI {135} (( resid 75 and name HN )) ( resid 70 and name HE# ) 3.286 1.586 3.226 peak 173 weight 1.00000E+00 volume 2.72078E+05 ppm1 7.559 ppm2 6.495 !2
ASSI {136} (( resid 77 and name HN )) ( resid 70 and name HE# ) 2.963 1.263 3.303 peak 2338 weight 1.00000E+00 volume 6.30292E+05 ppm1 7.305 ppm2 6.496 !3
ASSI {137} (( resid 72 and name HN )) ( resid 70 and name HD# ) 3.314 1.614 2.674 peak 4034 weight 1.00000E+00 volume 2.42666E+05 ppm1 8.016 ppm2 6.608 !1
ASSI {138} (( resid 71 and name HN )) ( resid 70 and name HE# ) 2.961 1.161 1.161 peak 4356 weight 1.00000E+00 volume 6.07264E+05 ppm1 8.517 ppm2 6.561
OR {138} (( resid 71 and name HN )) ( resid 70 and name HD# )
ASSI {139} (( resid 71 and name HA )) (( resid 77 and name HN )) 2.947 1.247 3.717 peak 2344 weight 1.00000E+00 volume 3.13740E+05 ppm1 7.313 ppm2 3.800 !1
ASSI {140} (( resid 72 and name HN )) (( resid 71 and name HE21)) 2.886 1.186 2.997 peak 4033 weight 1.00000E+00 volume 3.86570E+05 ppm1 8.024 ppm2 7.145 !3
ASSI {141} (( resid 71 and name HN )) (( resid 74 and name HN )) 3.079 1.379 2.969 peak 4350 weight 1.00000E+00 volume 2.25930E+05 ppm1 8.523 ppm2 7.683 !2
ASSI {142} (( resid 72 and name HN )) (( resid 72 and name HE )) 2.772 1.072 2.742 peak 4028 weight 1.00000E+00 volume 5.42079E+05 ppm1 8.023 ppm2 7.692 !2
ASSI {143} (( resid 73 and name HE3 )) (( resid 79 and name HN )) 3.105 1.405 5.575 peak 3007 weight 1.00000E+00 volume 2.10237E+05 ppm1 7.883 ppm2 6.396 !2
ASSI {144} (( resid 74 and name HN )) (( resid 73 and name HA )) 2.752 0.9515 0.9515 peak 4145 weight 1.00000E+00 volume 6.58656E+05 ppm1 7.652 ppm2 5.290
ASSI {145} (( resid 73 and name HA )) (( resid 73 and name HE1 )) 3.019 1.319 3.389 peak 5283 weight 1.00000E+00 volume 2.48818E+05 ppm1 9.986 ppm2 5.292 !2
ASSI {146} (( resid 76 and name HN )) (( resid 76 and name HA )) 2.716 0.9155 0.9155 peak 5403 weight 1.00000E+00 volume 7.13268E+05 ppm1 7.543 ppm2 4.321
ASSI {147} (( resid 79 and name HA )) (( resid 79 and name HN )) 2.4 0.6 0.6 peak 3010 weight 1.00000E+00 volume 2.15922E+06 ppm1 7.874 ppm2 4.673
ASSI {148} (( resid 80 and name HN )) (( resid 82 and name HN )) 3.141 1.441 4.501 peak 2880 weight 1.00000E+00 volume 1.83170E+05 ppm1 7.141 ppm2 7.661 !2
ASSI {149} (( resid 83 and name HA )) (( resid 82 and name HN )) 3.174 1.474 2.414 peak 4931 weight 1.00000E+00 volume 1.65762E+05 ppm1 7.654 ppm2 6.438 !1
ASSI {150} (( resid 85 and name HN )) ( resid 84 and name HG# ) 2.78 1.08 2.08 peak 895 weight 1.00000E+00 volume 5.59086E+05 ppm1 8.234 ppm2 1.310 !1
ASSI {151} (( resid 85 and name HN )) (( resid 84 and name HN )) 3.027 1.227 1.227 peak 5105 weight 1.00000E+00 volume 2.51129E+05 ppm1 8.227 ppm2 10.094
ASSI {152} (( resid 85 and name HN )) (( resid 86 and name HB )) 2.656 0.956 4.266 peak 894 weight 1.00000E+00 volume 8.30597E+05 ppm1 8.236 ppm2 1.579 !2
ASSI {153} (( resid 85 and name HN )) ( resid 86 and name HG1#) 3.527 1.827 3.927 peak 898 weight 1.00000E+00 volume 2.24166E+05 ppm1 8.235 ppm2 0.674 !2
ASSI {154} (( resid 90 and name HN )) ( resid 87 and name HB# ) 3.091 1.391 4.371 peak 1768 weight 1.00000E+00 volume 2.34412E+05 ppm1 8.702 ppm2 3.037 !1
ASSI {155} (( resid 90 and name HN )) ( resid 89 and name HD# ) 2.869 1.169 2.319 peak 1767 weight 1.00000E+00 volume 4.15703E+05 ppm1 8.704 ppm2 3.642 !2
ASSI {156} (( resid 90 and name HA )) (( resid 90 and name HN )) 2.482 0.682 0.682 peak 1759 weight 1.00000E+00 volume 1.50307E+06 ppm1 8.701 ppm2 4.383
ASSI {157} (( resid 93 and name HN )) (( resid 94 and name HN )) 2.754 1.054 1.664 peak 1570 weight 1.00000E+00 volume 5.95698E+05 ppm1 7.819 ppm2 8.331 !1
ASSI {158} (( resid 99 and name HN )) (( resid 96 and name HG11)) 2.997 1.297 4.687 peak 2439 weight 1.00000E+00 volume 2.84119E+05 ppm1 8.090 ppm2 0.176 !3
ASSI {159} (( resid 96 and name HN )) (( resid 96 and name HB )) 2.909 1.209 1.899 peak 4618 weight 1.00000E+00 volume 3.65794E+05 ppm1 9.049 ppm2 0.034 !1
ASSI {160} (( resid 97 and name HN )) ( resid 96 and name HG2#) 3.454 1.654 1.654 peak 4880 weight 1.00000E+00 volume 2.57851E+05 ppm1 8.859 ppm2 -0.474
ASSI {161} (( resid 97 and name HN )) (( resid 99 and name HN )) 2.928 1.228 3.967 peak 2394 weight 1.00000E+00 volume 3.31835E+05 ppm1 8.080 ppm2 8.835 !2
ASSI {162} (( resid 106 and name HN )) (( resid 100 and name HA )) 3.066 1.366 4.505 peak 324 weight 1.00000E+00 volume 2.28503E+05 ppm1 8.373 ppm2 4.333 !2
ASSI {163} (( resid 100 and name HN )) ( resid 99 and name HB# ) 2.745 0.9455 0.9455 peak 1968 weight 1.00000E+00 volume 5.93946E+05 ppm1 8.929 ppm2 3.367
ASSI {164} (( resid 100 and name HN )) (( resid 107 and name HN )) 2.696 0.896 0.896 peak 3801 weight 1.00000E+00 volume 7.32057E+05 ppm1 8.766 ppm2 8.911
ASSI {165} (( resid 102 and name HN )) (( resid 100 and name HA )) 2.911 1.211 3.571 peak 4669 weight 1.00000E+00 volume 3.78470E+05 ppm1 8.600 ppm2 4.378 !2
ASSI {166} (( resid 106 and name HN )) (( resid 101 and name HG2 )) 3.159 1.459 2.848 peak 333 weight 1.00000E+00 volume 1.95661E+05 ppm1 8.378 ppm2 1.309 !2
ASSI {167} (( resid 101 and name HN )) (( resid 99 and name HN )) 2.963 1.263 2.483 peak 495 weight 1.00000E+00 volume 3.10359E+05 ppm1 7.877 ppm2 8.058 !2
ASSI {168} (( resid 101 and name HN )) ( resid 99 and name HD# ) 3.359 1.559 1.559 peak 634 weight 1.00000E+00 volume 2.14581E+05 ppm1 7.885 ppm2 6.673
ASSI {169} (( resid 99 and name HN )) (( resid 101 and name HG1 )) 2.898 1.198 4.828 peak 2434 weight 1.00000E+00 volume 3.76476E+05 ppm1 8.080 ppm2 1.148 !3
ASSI {170} (( resid 108 and name HN )) (( resid 101 and name HG2 )) 3.075 1.375 6.916 peak 4707 weight 1.00000E+00 volume 2.28752E+05 ppm1 7.755 ppm2 1.313 !3
ASSI {171} (( resid 129 and name HN )) (( resid 102 and name HN )) 2.882 1.182 2.822 peak 4659 weight 1.00000E+00 volume 4.02238E+05 ppm1 8.596 ppm2 7.994 !2
ASSI {172} (( resid 102 and name HN )) (( resid 128 and name HD2 )) 3.08 1.28 1.28 peak 4662 weight 1.00000E+00 volume 2.15300E+05 ppm1 8.597 ppm2 7.273
ASSI {173} (( resid 129 and name HB2 )) (( resid 102 and name HN )) 2.971 1.271 3.381 peak 4672 weight 1.00000E+00 volume 3.04627E+05 ppm1 8.599 ppm2 4.262 !2
ASSI {174} (( resid 106 and name HA1 )) (( resid 102 and name HN )) 2.986 1.286 5.316 peak 4673 weight 1.00000E+00 volume 3.05206E+05 ppm1 8.600 ppm2 4.137 !3
ASSI {175} (( resid 102 and name HN )) (( resid 126 and name HB2 )) 3.054 1.354 4.524 peak 4683 weight 1.00000E+00 volume 2.42880E+05 ppm1 8.595 ppm2 2.137 !3
ASSI {176} (( resid 102 and name HN )) (( resid 159 and name HB1 )) 2.983 1.283 5.063 peak 4684 weight 1.00000E+00 volume 2.96794E+05 ppm1 8.605 ppm2 1.918 !4
ASSI {177} (( resid 104 and name HN )) (( resid 103 and name HB2 )) 2.708 1.008 2.568 peak 3049 weight 1.00000E+00 volume 6.68140E+05 ppm1 7.911 ppm2 2.618 !2
ASSI {178} (( resid 104 and name HA )) (( resid 106 and name HN )) 2.941 1.241 3.53 peak 589 weight 1.00000E+00 volume 3.34006E+05 ppm1 8.376 ppm2 2.555 !2
ASSI {179} (( resid 130 and name HN )) ( resid 104 and name HD# ) 3.261 1.462 1.462 peak 682 weight 1.00000E+00 volume 2.76227E+05 ppm1 9.953 ppm2 6.569
ASSI {180} (( resid 129 and name HB2 )) (( resid 104 and name HN )) 2.967 1.267 1.757 peak 3042 weight 1.00000E+00 volume 3.08641E+05 ppm1 7.904 ppm2 4.260 !1
ASSI {181} (( resid 105 and name HN )) ( resid 99 and name HD# ) 3.173 1.373 1.373 peak 839 weight 1.00000E+00 volume 3.41689E+05 ppm1 6.474 ppm2 6.674
ASSI {182} (( resid 105 and name HN )) (( resid 129 and name HN )) 2.84 1.14 2.91 peak 843 weight 1.00000E+00 volume 4.68235E+05 ppm1 6.475 ppm2 8.042 !2
ASSI {183} (( resid 107 and name HN )) (( resid 105 and name HA )) 3.07 1.37 3.99 peak 3808 weight 1.00000E+00 volume 2.35455E+05 ppm1 8.763 ppm2 4.911 !2
ASSI {184} (( resid 109 and name HN )) (( resid 107 and name HA )) 3.076 1.376 3.156 peak 4305 weight 1.00000E+00 volume 2.19153E+05 ppm1 8.228 ppm2 3.885 !2
ASSI {185} (( resid 111 and name HN )) ( resid 108 and name HE# ) 3.331 1.631 3.591 peak 1009 weight 1.00000E+00 volume 2.95461E+05 ppm1 8.868 ppm2 1.809 !2
ASSI {186} (( resid 110 and name HN )) (( resid 108 and name HN )) 3.099 1.399 4.17 peak 5511 weight 1.00000E+00 volume 2.18248E+05 ppm1 8.791 ppm2 7.713 !1
ASSI {187} (( resid 110 and name HN )) (( resid 97 and name HA )) 2.888 1.188 2.258 peak 2771 weight 1.00000E+00 volume 3.79298E+05 ppm1 8.796 ppm2 5.128 !2
ASSI {188} (( resid 110 and name HN )) (( resid 97 and name HG2 )) 2.899 1.199 2.179 peak 2780 weight 1.00000E+00 volume 3.73811E+05 ppm1 8.809 ppm2 2.220 !1
ASSI {189} (( resid 110 and name HN )) (( resid 97 and name HG1 )) 2.689 0.989 3.269 peak 2781 weight 1.00000E+00 volume 6.78617E+05 ppm1 8.805 ppm2 2.126 !2
ASSI {190} (( resid 110 and name HN )) (( resid 98 and name HG11)) 2.881 1.181 3.401 peak 2788 weight 1.00000E+00 volume 4.10655E+05 ppm1 8.807 ppm2 0.743 !3
ASSI {191} ( resid 173 and name HE# ) (( resid 111 and name HN )) 3.216 1.516 3.267 peak 991 weight 1.00000E+00 volume 3.14810E+05 ppm1 8.868 ppm2 7.233 !2
ASSI {192} (( resid 111 and name HN )) (( resid 98 and name HG12)) 2.849 1.149 4.59 peak 1010 weight 1.00000E+00 volume 4.33443E+05 ppm1 8.862 ppm2 1.337 !3
ASSI {193} (( resid 113 and name HN )) (( resid 111 and name HN )) 3.124 1.424 2.644 peak 1216 weight 1.00000E+00 volume 1.98959E+05 ppm1 8.455 ppm2 8.892 !1
ASSI {194} (( resid 113 and name HN )) (( resid 111 and name HB )) 2.941 1.241 3.97 peak 5721 weight 1.00000E+00 volume 3.38248E+05 ppm1 8.462 ppm2 4.373 !2
ASSI {195} (( resid 112 and name HN )) (( resid 112 and name HB )) 2.828 1.028 1.028 peak 196 weight 1.00000E+00 volume 4.83828E+05 ppm1 8.168 ppm2 4.934
ASSI {196} (( resid 112 and name HN )) (( resid 114 and name HA )) 2.945 1.245 5.585 peak 197 weight 1.00000E+00 volume 3.56275E+05 ppm1 8.168 ppm2 4.810 !2
ASSI {197} (( resid 121 and name HE22)) (( resid 113 and name HN )) 2.829 1.129 3.839 peak 1221 weight 1.00000E+00 volume 4.41275E+05 ppm1 8.449 ppm2 6.772 !2
ASSI {198} (( resid 113 and name HN )) ( resid 175 and name HG# ) 2.879 1.179 5.039 peak 1244 weight 1.00000E+00 volume 3.97131E+05 ppm1 8.451 ppm2 0.572 !3
ASSI {199} (( resid 114 and name HN )) (( resid 137 and name HZ2 )) 2.995 1.295 5.215 peak 3433 weight 1.00000E+00 volume 2.92034E+05 ppm1 8.339 ppm2 7.085 !4
ASSI {200} (( resid 114 and name HN )) ( resid 173 and name HD# ) 3.075 1.375 3.045 peak 3435 weight 1.00000E+00 volume 4.43217E+05 ppm1 8.341 ppm2 6.955 !2
ASSI {201} (( resid 114 and name HN )) (( resid 116 and name HD1 )) 3.077 1.377 2.907 peak 3449 weight 1.00000E+00 volume 2.24675E+05 ppm1 8.338 ppm2 3.438 !2
ASSI {202} (( resid 115 and name HB1 )) (( resid 114 and name HN )) 3.046 1.346 4.396 peak 3463 weight 1.00000E+00 volume 2.47428E+05 ppm1 8.344 ppm2 1.006 !2
ASSI {203} (( resid 114 and name HN )) (( resid 175 and name HB2 )) 2.938 1.238 5.718 peak 3465 weight 1.00000E+00 volume 3.39135E+05 ppm1 8.339 ppm2 0.780 !3
ASSI {204} (( resid 117 and name HN )) (( resid 114 and name HB2 )) 2.928 1.228 4.887 peak 4405 weight 1.00000E+00 volume 3.47049E+05 ppm1 7.175 ppm2 2.514 !4
ASSI {205} (( resid 120 and name HN )) (( resid 117 and name HN )) 2.876 1.176 2.956 peak 3146 weight 1.00000E+00 volume 4.24700E+05 ppm1 7.672 ppm2 7.156 !2
ASSI {206} (( resid 121 and name HE22)) (( resid 117 and name HN )) 2.823 1.123 4.523 peak 4378 weight 1.00000E+00 volume 5.01444E+05 ppm1 7.177 ppm2 6.826 !3
ASSI {207} (( resid 144 and name HB2 )) (( resid 117 and name HN )) 3.069 1.369 4.918 peak 4404 weight 1.00000E+00 volume 2.38250E+05 ppm1 7.169 ppm2 2.740 !2
ASSI {208} (( resid 117 and name HN )) (( resid 120 and name HG2 )) 2.878 1.178 3.938 peak 4407 weight 1.00000E+00 volume 3.98231E+05 ppm1 7.179 ppm2 2.194 !4
ASSI {209} (( resid 117 and name HN )) (( resid 120 and name HG1 )) 2.803 1.103 3.683 peak 4408 weight 1.00000E+00 volume 5.22422E+05 ppm1 7.175 ppm2 2.283 !3
ASSI {210} (( resid 118 and name HN )) (( resid 171 and name HA )) 2.933 1.133 1.133 peak 2308 weight 1.00000E+00 volume 3.54469E+05 ppm1 8.678 ppm2 4.780
ASSI {211} (( resid 118 and name HN )) (( resid 125 and name HA )) 3.096 1.396 4.156 peak 2310 weight 1.00000E+00 volume 2.28309E+05 ppm1 8.680 ppm2 4.410 !3
ASSI {212} (( resid 118 and name HN )) (( resid 119 and name HA )) 3.056 1.356 2.196 peak 2312 weight 1.00000E+00 volume 2.37626E+05 ppm1 8.678 ppm2 4.288 !1
ASSI {213} (( resid 118 and name HN )) (( resid 143 and name HB2 )) 2.95 1.25 2.88 peak 2317 weight 1.00000E+00 volume 3.19995E+05 ppm1 8.690 ppm2 2.469 !1
ASSI {214} (( resid 118 and name HN )) ( resid 143 and name HG# ) 3.047 1.347 2.837 peak 2320 weight 1.00000E+00 volume 2.56427E+05 ppm1 8.685 ppm2 2.064 !2
ASSI {215} ( resid 122 and name HD# ) (( resid 119 and name HN )) 3.217 1.517 4.017 peak 2943 weight 1.00000E+00 volume 3.13810E+05 ppm1 8.955 ppm2 6.610 !3
ASSI {216} (( resid 119 and name HN )) (( resid 143 and name HA )) 2.99 1.29 3.46 peak 2951 weight 1.00000E+00 volume 2.97944E+05 ppm1 8.961 ppm2 4.124 !3
ASSI {217} (( resid 121 and name HA )) (( resid 119 and name HN )) 2.998 1.298 4.518 peak 2953 weight 1.00000E+00 volume 2.78438E+05 ppm1 8.960 ppm2 3.843 !3
ASSI {218} (( resid 120 and name HN )) (( resid 123 and name HN )) 2.734 1.034 1.714 peak 1358 weight 1.00000E+00 volume 7.53131E+05 ppm1 7.488 ppm2 7.705 !1
ASSI {219} (( resid 120 and name HN )) (( resid 122 and name HN )) 2.696 0.996 1.686 peak 3138 weight 1.00000E+00 volume 6.89734E+05 ppm1 7.670 ppm2 7.806 !1
ASSI {220} (( resid 120 and name HN )) (( resid 123 and name HE1 )) 3.048 1.348 3.538 peak 3143 weight 1.00000E+00 volume 2.56882E+05 ppm1 7.676 ppm2 8.523 !3
ASSI {221} (( resid 120 and name HN )) ( resid 143 and name HD# ) 2.874 1.174 5.934 peak 3158 weight 1.00000E+00 volume 4.28768E+05 ppm1 7.673 ppm2 3.643 !4
ASSI {222} (( resid 123 and name HN )) (( resid 121 and name HG1 )) 2.918 1.218 2.949 peak 1386 weight 1.00000E+00 volume 3.70687E+05 ppm1 7.495 ppm2 1.153 !2
ASSI {223} ( resid 122 and name HD# ) (( resid 122 and name HN )) 2.987 1.188 1.188 peak 907 weight 1.00000E+00 volume 5.78243E+05 ppm1 7.839 ppm2 6.604
ASSI {224} (( resid 122 and name HN )) ( resid 124 and name HE# ) 3.271 1.571 3.79 peak 921 weight 1.00000E+00 volume 4.23680E+05 ppm1 7.841 ppm2 2.059 !2
ASSI {225} (( resid 173 and name HN )) ( resid 122 and name HD# ) 2.849 1.149 4.469 peak 1620 weight 1.00000E+00 volume 8.72340E+05 ppm1 8.936 ppm2 6.602 !2
ASSI {226} ( resid 122 and name HD# ) (( resid 124 and name HN )) 3.248 1.449 1.449 peak 3300 weight 1.00000E+00 volume 2.86723E+05 ppm1 6.927 ppm2 6.605
ASSI {227} (( resid 125 and name HN )) ( resid 124 and name HE# ) 3.07 1.37 2.88 peak 3675 weight 1.00000E+00 volume 6.95528E+05 ppm1 8.874 ppm2 2.057 !2
ASSI {228} (( resid 170 and name HN )) (( resid 125 and name HA )) 2.679 0.979 3.849 peak 745 weight 1.00000E+00 volume 7.56127E+05 ppm1 7.296 ppm2 4.365 !3
ASSI {229} (( resid 127 and name HN )) (( resid 125 and name HB2 )) 2.967 1.267 3.617 peak 1075 weight 1.00000E+00 volume 2.92269E+05 ppm1 8.135 ppm2 1.869 !1
ASSI {230} (( resid 125 and name HN )) (( resid 171 and name HE22)) 3.061 1.361 3.52 peak 3661 weight 1.00000E+00 volume 2.45352E+05 ppm1 8.871 ppm2 7.081 !3
ASSI {231} (( resid 127 and name HN )) (( resid 126 and name HB2 )) 2.564 0.864 2.244 peak 1073 weight 1.00000E+00 volume 1.13985E+06 ppm1 8.127 ppm2 2.093 !2
ASSI {232} (( resid 171 and name HE22)) (( resid 126 and name HN )) 2.954 1.254 3.954 peak 1657 weight 1.00000E+00 volume 3.06702E+05 ppm1 7.607 ppm2 7.086 !4
ASSI {233} (( resid 170 and name HB )) (( resid 126 and name HN )) 2.817 1.117 6.167 peak 1673 weight 1.00000E+00 volume 5.13571E+05 ppm1 7.610 ppm2 1.581 !3
ASSI {234} (( resid 169 and name HN )) (( resid 126 and name HB2 )) 2.949 1.249 2.429 peak 2461 weight 1.00000E+00 volume 3.42899E+05 ppm1 7.466 ppm2 2.083 !2
ASSI {235} (( resid 129 and name HN )) (( resid 127 and name HG11)) 2.762 1.062 3.672 peak 1340 weight 1.00000E+00 volume 6.01534E+05 ppm1 8.019 ppm2 0.876 !3
ASSI {236} (( resid 127 and name HG11)) (( resid 99 and name HN )) 2.918 1.218 2.978 peak 2435 weight 1.00000E+00 volume 3.56566E+05 ppm1 8.085 ppm2 0.870 !2
ASSI {237} (( resid 127 and name HN )) (( resid 169 and name HN )) 3.147 1.447 2.127 peak 2444 weight 1.00000E+00 volume 1.93535E+05 ppm1 7.468 ppm2 8.106 !1
ASSI {238} (( resid 97 and name HN )) ( resid 127 and name HG2#) 3.508 1.808 3.348 peak 4874 weight 1.00000E+00 volume 2.38983E+05 ppm1 8.858 ppm2 0.985 !2
ASSI {239} (( resid 170 and name HN )) (( resid 128 and name HA )) 3.029 1.329 4.189 peak 742 weight 1.00000E+00 volume 2.56872E+05 ppm1 7.289 ppm2 4.714 !3
ASSI {240} (( resid 129 and name HN )) ( resid 98 and name HG2#) 3.29 1.49 1.49 peak 1342 weight 1.00000E+00 volume 3.93487E+05 ppm1 8.020 ppm2 0.436
ASSI {241} (( resid 129 and name HB2 )) (( resid 99 and name HN )) 2.986 1.286 2.776 peak 2415 weight 1.00000E+00 volume 2.89799E+05 ppm1 8.082 ppm2 4.310 !2
ASSI {242} (( resid 130 and name HN )) (( resid 158 and name HN )) 3.075 1.375 3.546 peak 675 weight 1.00000E+00 volume 2.33349E+05 ppm1 9.938 ppm2 8.999 !3
ASSI {243} (( resid 130 and name HN )) (( resid 130 and name HA )) 3.213 1.413 1.413 peak 685 weight 1.00000E+00 volume 1.57439E+05 ppm1 9.952 ppm2 5.835
ASSI {244} (( resid 130 and name HN )) ( resid 131 and name HD# ) 3.091 1.391 2.771 peak 698 weight 1.00000E+00 volume 2.25142E+05 ppm1 9.953 ppm2 1.660 !2
OR {244} (( resid 130 and name HN )) (( resid 131 and name HB2 ))
ASSI {245} (( resid 130 and name HN )) (( resid 99 and name HN )) 3.248 1.548 1.949 peak 2395 weight 1.00000E+00 volume 1.40037E+05 ppm1 8.092 ppm2 9.975 !1
ASSI {246} (( resid 97 and name HN )) (( resid 131 and name HA )) 3.122 1.422 2.622 peak 4861 weight 1.00000E+00 volume 1.97057E+05 ppm1 8.854 ppm2 5.253 !2
ASSI {247} ( resid 136 and name HG1#) (( resid 177 and name HN )) 3.532 1.832 4.302 peak 545 weight 1.00000E+00 volume 2.23086E+05 ppm1 8.074 ppm2 1.001 !3
ASSI {248} ( resid 136 and name HG1#) (( resid 87 and name HN )) 3.179 1.479 1.91 peak 3287 weight 1.00000E+00 volume 5.18050E+05 ppm1 8.670 ppm2 0.957 !1
ASSI {249} (( resid 176 and name HN )) (( resid 137 and name HD1 )) 2.968 1.268 3.867 peak 342 weight 1.00000E+00 volume 3.09928E+05 ppm1 7.879 ppm2 6.935 !2
OR {249} (( resid 176 and name HN )) (( resid 137 and name HH2 ))
ASSI {250} (( resid 96 and name HA )) (( resid 137 and name HE1 )) 3.015 1.315 4.755 peak 950 weight 1.00000E+00 volume 2.61368E+05 ppm1 9.055 ppm2 4.514 !2
ASSI {251} (( resid 137 and name HZ2 )) (( resid 140 and name HN )) 2.961 1.261 5.141 peak 3970 weight 1.00000E+00 volume 3.09501E+05 ppm1 8.958 ppm2 7.087 !2
ASSI {252} (( resid 142 and name HN )) ( resid 138 and name HG2#) 3.426 1.726 3.496 peak 3267 weight 1.00000E+00 volume 2.73024E+05 ppm1 8.071 ppm2 0.353 !2
ASSI {253} (( resid 173 and name HN )) (( resid 139 and name HA )) 3.067 1.367 2.777 peak 1623 weight 1.00000E+00 volume 2.45694E+05 ppm1 8.933 ppm2 5.504 !2
ASSI {254} (( resid 139 and name HN )) (( resid 151 and name HA )) 3.024 1.324 2.334 peak 1991 weight 1.00000E+00 volume 2.55762E+05 ppm1 8.954 ppm2 4.606 !2
ASSI {255} (( resid 139 and name HN )) ( resid 170 and name HG1#) 3.378 1.678 3.979 peak 2003 weight 1.00000E+00 volume 3.24347E+05 ppm1 8.964 ppm2 0.448 !3
ASSI {256} (( resid 151 and name HN )) (( resid 139 and name HB2 )) 2.967 1.267 4.067 peak 2845 weight 1.00000E+00 volume 2.98982E+05 ppm1 8.282 ppm2 3.021 !3
ASSI {257} (( resid 139 and name HB2 )) (( resid 165 and name HN )) 3.065 1.365 5.095 peak 4842 weight 1.00000E+00 volume 2.37062E+05 ppm1 7.110 ppm2 3.020 !2
ASSI {258} (( resid 145 and name HN )) ( resid 140 and name HD# ) 3.364 1.564 1.564 peak 3763 weight 1.00000E+00 volume 2.12787E+05 ppm1 7.872 ppm2 7.142
ASSI {259} (( resid 146 and name HN )) (( resid 140 and name HA )) 2.998 1.298 2.678 peak 3872 weight 1.00000E+00 volume 2.91836E+05 ppm1 6.141 ppm2 5.790 !1
ASSI {260} (( resid 140 and name HN )) ( resid 173 and name HD# ) 3.27 1.57 2.88 peak 3968 weight 1.00000E+00 volume 2.83310E+05 ppm1 8.958 ppm2 7.013 !1
ASSI {261} (( resid 140 and name HN )) (( resid 174 and name HA )) 2.942 1.242 4.862 peak 3977 weight 1.00000E+00 volume 3.30276E+05 ppm1 8.963 ppm2 5.224 !3
ASSI {262} (( resid 150 and name HN )) ( resid 140 and name HE# ) 3.374 1.674 3.124 peak 4427 weight 1.00000E+00 volume 2.09305E+05 ppm1 8.740 ppm2 6.612 !1
ASSI {263} (( resid 150 and name HN )) (( resid 140 and name HA )) 2.979 1.279 1.709 peak 4429 weight 1.00000E+00 volume 2.99225E+05 ppm1 8.740 ppm2 5.792 !1
ASSI {264} (( resid 141 and name HN )) (( resid 173 and name HB2 )) 3.402 1.702 5.552 peak 50 weight 1.00000E+00 volume 1.02099E+05 ppm1 9.239 ppm2 3.535 !3
ASSI {265} (( resid 141 and name HN )) (( resid 147 and name HA2 )) 3.027 1.327 1.867 peak 540 weight 1.00000E+00 volume 2.68039E+05 ppm1 9.251 ppm2 3.905 !1
ASSI {266} (( resid 141 and name HN )) ( resid 142 and name HD1#) 3.385 1.685 2.755 peak 542 weight 1.00000E+00 volume 3.01810E+05 ppm1 9.254 ppm2 0.933 !2
ASSI {267} (( resid 146 and name HN )) (( resid 141 and name HA )) 3.037 1.337 4.596 peak 3880 weight 1.00000E+00 volume 2.68032E+05 ppm1 6.143 ppm2 4.384 !3
ASSI {268} (( resid 172 and name HN )) (( resid 141 and name HG1 )) 3.014 1.314 5.505 peak 3940 weight 1.00000E+00 volume 2.64238E+05 ppm1 8.346 ppm2 2.671 !3
ASSI {269} (( resid 145 and name HN )) (( resid 141 and name HN )) 3.107 1.407 4.668 peak 5765 weight 1.00000E+00 volume 2.07807E+05 ppm1 7.883 ppm2 9.279 !2
ASSI {270} (( resid 171 and name HE22)) (( resid 142 and name HA )) 3.374 1.674 3.864 peak 465 weight 1.00000E+00 volume 1.05579E+05 ppm1 7.101 ppm2 4.965 !3
ASSI {271} ( resid 142 and name HD2#) (( resid 147 and name HN )) 3.647 1.847 1.847 peak 1213 weight 1.00000E+00 volume 1.61894E+05 ppm1 8.369 ppm2 1.003
ASSI {272} (( resid 171 and name HE21)) (( resid 142 and name HA )) 2.863 1.163 2.733 peak 1836 weight 1.00000E+00 volume 4.20032E+05 ppm1 7.708 ppm2 4.963 !2
ASSI {273} (( resid 146 and name HN )) (( resid 142 and name HA )) 2.635 0.935 3.215 peak 3878 weight 1.00000E+00 volume 9.10592E+05 ppm1 6.138 ppm2 4.959 !3
ASSI {274} (( resid 142 and name HN )) (( resid 172 and name HN )) 2.975 1.275 2.655 peak 3911 weight 1.00000E+00 volume 3.07820E+05 ppm1 8.362 ppm2 8.048 !2
ASSI {275} (( resid 146 and name HN )) (( resid 143 and name HA )) 2.66 0.96 1.72 peak 3881 weight 1.00000E+00 volume 8.30470E+05 ppm1 6.142 ppm2 4.179 !1
ASSI {276} (( resid 144 and name HN )) (( resid 172 and name HA )) 2.861 1.161 3.501 peak 1450 weight 1.00000E+00 volume 4.19927E+05 ppm1 9.673 ppm2 4.535 !3
ASSI {277} (( resid 144 and name HN )) ( resid 172 and name HB# ) 2.696 0.996 1.586 peak 1452 weight 1.00000E+00 volume 6.73805E+05 ppm1 9.679 ppm2 4.242 !1
ASSI {278} (( resid 144 and name HD22)) (( resid 146 and name HN )) 2.72 1.02 3.981 peak 3862 weight 1.00000E+00 volume 6.69980E+05 ppm1 6.142 ppm2 6.800 !2
ASSI {279} (( resid 145 and name HN )) (( resid 147 and name HA1 )) 3.002 1.302 4.322 peak 3778 weight 1.00000E+00 volume 2.82336E+05 ppm1 7.884 ppm2 4.338 !2
ASSI {280} (( resid 145 and name HN )) (( resid 174 and name HB1 )) 3.023 1.323 3.013 peak 3796 weight 1.00000E+00 volume 2.54869E+05 ppm1 7.894 ppm2 1.709 !1
ASSI {281} (( resid 146 and name HN )) (( resid 145 and name HA )) 2.533 0.7325 0.7325 peak 3892 weight 1.00000E+00 volume 1.29993E+06 ppm1 6.140 ppm2 2.832
ASSI {282} (( resid 146 and name HN )) (( resid 146 and name HE )) 2.974 1.274 2.764 peak 3863 weight 1.00000E+00 volume 3.23415E+05 ppm1 6.145 ppm2 7.071 !2
ASSI {283} (( resid 146 and name HN )) (( resid 147 and name HA2 )) 2.832 1.132 3.111 peak 3883 weight 1.00000E+00 volume 4.82390E+05 ppm1 6.139 ppm2 3.905 !2
ASSI {284} (( resid 149 and name HB2 )) (( resid 146 and name HN )) 2.756 1.056 6.947 peak 3897 weight 1.00000E+00 volume 6.06970E+05 ppm1 6.142 ppm2 1.729 !3
ASSI {285} (( resid 148 and name HN )) (( resid 147 and name HA2 )) 2.623 0.923 1.512 peak 1165 weight 1.00000E+00 volume 9.42814E+05 ppm1 8.609 ppm2 3.904 !1
ASSI {286} (( resid 147 and name HN )) (( resid 147 and name HA2 )) 2.557 0.757 0.757 peak 1205 weight 1.00000E+00 volume 1.12000E+06 ppm1 8.369 ppm2 3.908
ASSI {287} (( resid 166 and name HN )) (( resid 148 and name HD1 )) 3.07 1.37 4.57 peak 2927 weight 1.00000E+00 volume 2.53349E+05 ppm1 8.677 ppm2 3.229 !4
ASSI {288} (( resid 60 and name HA )) (( resid 149 and name HE22)) 3.0 1.3 1.95 peak 1024 weight 1.00000E+00 volume 2.88229E+05 ppm1 7.892 ppm2 4.664 !1
ASSI {289} (( resid 150 and name HB1 )) (( resid 164 and name HN )) 2.89 1.19 2.78 peak 1552 weight 1.00000E+00 volume 3.89234E+05 ppm1 7.814 ppm2 3.553 !2
ASSI {290} (( resid 151 and name HN )) (( resid 152 and name HN )) 3.004 1.304 2.124 peak 2830 weight 1.00000E+00 volume 2.62840E+05 ppm1 8.284 ppm2 9.298 !1
ASSI {291} (( resid 156 and name HN )) (( resid 155 and name HG1 )) 3.172 1.472 2.982 peak 119 weight 1.00000E+00 volume 1.75228E+05 ppm1 7.968 ppm2 2.130 !3
ASSI {292} (( resid 156 and name HN )) (( resid 157 and name HN )) 3.035 1.335 1.785 peak 4468 weight 1.00000E+00 volume 2.57371E+05 ppm1 8.165 ppm2 7.949 !1
ASSI {293} (( resid 164 and name HN )) (( resid 159 and name HB1 )) 3.099 1.399 5.819 peak 1560 weight 1.00000E+00 volume 2.20990E+05 ppm1 7.815 ppm2 1.966 !3
ASSI {294} (( resid 164 and name HN )) (( resid 159 and name HB2 )) 2.958 1.258 5.058 peak 1563 weight 1.00000E+00 volume 3.78184E+05 ppm1 7.811 ppm2 1.539 !4
ASSI {295} (( resid 159 and name HN )) ( resid 159 and name HE# ) 2.916 1.216 2.916 peak 3747 weight 1.00000E+00 volume 3.52649E+05 ppm1 7.862 ppm2 2.855 !2
ASSI {296} (( resid 161 and name HN )) (( resid 159 and name HA )) 2.91 1.21 1.91 peak 4711 weight 1.00000E+00 volume 3.61518E+05 ppm1 7.189 ppm2 5.258 !1
ASSI {297} (( resid 165 and name HN )) (( resid 159 and name HB2 )) 2.779 1.079 4.509 peak 4849 weight 1.00000E+00 volume 5.36509E+05 ppm1 7.112 ppm2 1.532 !3
ASSI {298} (( resid 166 and name HN )) (( resid 160 and name HB1 )) 2.934 1.234 5.084 peak 2932 weight 1.00000E+00 volume 3.52018E+05 ppm1 8.685 ppm2 1.050 !4
ASSI {299} (( resid 160 and name HD1 )) (( resid 167 and name HN )) 2.778 1.078 4.968 peak 4246 weight 1.00000E+00 volume 5.24327E+05 ppm1 7.639 ppm2 4.069 !3
ASSI {300} (( resid 160 and name HD1 )) (( resid 165 and name HN )) 2.896 1.196 5.196 peak 4836 weight 1.00000E+00 volume 4.17039E+05 ppm1 7.105 ppm2 4.063 !3
ASSI {301} (( resid 165 and name HN )) (( resid 160 and name HG2 )) 3.038 1.338 4.099 peak 4845 weight 1.00000E+00 volume 2.70458E+05 ppm1 7.106 ppm2 1.770 !3
ASSI {302} (( resid 166 and name HN )) ( resid 161 and name HD1#) 3.042 1.342 1.872 peak 2931 weight 1.00000E+00 volume 7.34315E+05 ppm1 8.683 ppm2 0.707 !1
OR {302} (( resid 166 and name HN )) ( resid 161 and name HG2#)
ASSI {303} (( resid 167 and name HN )) ( resid 161 and name HD1#) 2.965 1.265 1.675 peak 4262 weight 1.00000E+00 volume 9.31083E+05 ppm1 7.644 ppm2 0.714 !1
OR {303} (( resid 167 and name HN )) ( resid 161 and name HG2#)
ASSI {304} (( resid 165 and name HN )) (( resid 161 and name HG11)) 2.759 1.059 1.659 peak 4848 weight 1.00000E+00 volume 6.09181E+05 ppm1 7.106 ppm2 1.314 !1
ASSI {305} (( resid 167 and name HN )) (( resid 168 and name HB2 )) 2.814 1.114 4.514 peak 4257 weight 1.00000E+00 volume 5.33472E+05 ppm1 7.637 ppm2 1.195 !2
ASSI {306} (( resid 171 and name HN )) (( resid 169 and name HN )) 3.083 1.383 5.093 peak 2443 weight 1.00000E+00 volume 2.20920E+05 ppm1 7.464 ppm2 8.561 !3
ASSI {307} (( resid 170 and name HN )) (( resid 171 and name HE21)) 3.14 1.44 2.3 peak 735 weight 1.00000E+00 volume 1.96461E+05 ppm1 7.281 ppm2 7.687 !1
ASSI {308} (( resid 170 and name HB )) (( resid 170 and name HN )) 2.519 0.819 1.23 peak 753 weight 1.00000E+00 volume 1.34621E+06 ppm1 7.293 ppm2 1.586 !1
ASSI {309} (( resid 172 and name HN )) ( resid 173 and name HD# ) 3.32 1.62 3.0 peak 3916 weight 1.00000E+00 volume 2.31006E+05 ppm1 8.369 ppm2 7.015 !1
ASSI {310} (( resid 173 and name HN )) (( resid 174 and name HB1 )) 2.941 1.241 1.871 peak 1643 weight 1.00000E+00 volume 3.26331E+05 ppm1 8.936 ppm2 1.702 !1
ASSI {311} (( resid 176 and name HN )) (( resid 175 and name HE )) 2.776 1.076 4.456 peak 341 weight 1.00000E+00 volume 5.74612E+05 ppm1 7.875 ppm2 6.722 !2
ASSI {312} (( resid 178 and name HN )) ( resid 178 and name HG# ) 2.397 0.697 1.907 peak 2566 weight 1.00000E+00 volume 2.18598E+06 ppm1 7.918 ppm2 2.179 !1
ASSI {313} (( resid 178 and name HN )) (( resid 88 and name HB2 )) 2.982 1.282 3.292 peak 2570 weight 1.00000E+00 volume 3.00121E+05 ppm1 7.919 ppm2 1.436 !4
ASSI {314} (( resid 64 and name HN )) (( resid 178 and name HG2 )) 2.693 0.993 1.413 peak 3198 weight 1.00000E+00 volume 7.39045E+05 ppm1 8.555 ppm2 2.235 !1
!ASSI {315} (( resid 84 and name HN )) ( resid 27 and name HB# ) 3.155 1.455 5.046 peak 2989 weight 1.00000E+00 volume 2.73410E+05 ppm1 10.091 ppm2 3.470 !4
!ASSI {316} (( resid 79 and name HN )) (( resid 76 and name HB2 )) 3.037 1.337 5.097 peak 3030 weight 1.00000E+00 volume 2.41024E+05 ppm1 7.875 ppm2 1.258 !4
!ASSI {317} (( resid 51 and name HB1 )) (( resid 79 and name HN )) 2.905 1.205 5.235 peak 3021 weight 1.00000E+00 volume 3.48003E+05 ppm1 7.871 ppm2 2.513 !4
!ASSI {318} (( resid 37 and name HN )) (( resid 79 and name HE )) 3.042 1.342 5.231 peak 4109 weight 1.00000E+00 volume 2.43160E+05 ppm1 9.783 ppm2 7.330 !7
!ASSI {319} (( resid 57 and name HN )) (( resid 53 and name HD1 )) 2.844 1.144 6.404 peak 2668 weight 1.00000E+00 volume 4.13985E+05 ppm1 8.442 ppm2 3.570 !3
!ASSI {320} (( resid 55 and name HA )) (( resid 54 and name HD22)) 3.078 1.378 5.188 peak 3713 weight 1.00000E+00 volume 2.29924E+05 ppm1 6.794 ppm2 2.980 !3
!ASSI {321} ( resid 170 and name HG2#) (( resid 117 and name HN )) 3.543 1.843 5.943 peak 4418 weight 1.00000E+00 volume 2.13393E+05 ppm1 7.172 ppm2 0.770 !3
!ASSI {322} (( resid 166 and name HN )) (( resid 148 and name HE )) 2.853 1.153 5.453 peak 2911 weight 1.00000E+00 volume 4.78470E+05 ppm1 8.679 ppm2 7.509 !5
!ASSI {323} (( resid 37 and name HN )) (( resid 13 and name HN )) 2.931 1.231 5.281 peak 4105 weight 1.00000E+00 volume 3.42686E+05 ppm1 9.782 ppm2 8.096 !3
!ASSI {324} (( resid 17 and name HN )) (( resid 69 and name HG1 )) 2.703 1.003 5.743 peak 2607 weight 1.00000E+00 volume 7.04495E+05 ppm1 6.265 ppm2 1.922 !3
!ASSI {325} (( resid 25 and name HN )) (( resid 27 and name HA )) 2.687 0.987 5.397 peak 4546 weight 1.00000E+00 volume 7.44573E+05 ppm1 8.271 ppm2 5.035 !3
!ASSI {326} (( resid 157 and name HN )) (( resid 104 and name HB1 )) 3.191 1.491 5.321 peak 4477 weight 1.00000E+00 volume 1.71732E+05 ppm1 8.152 ppm2 2.096 !3
!ASSI {327} (( resid 117 and name HN )) (( resid 114 and name HA )) 2.7 1.0 5.35 peak 4391 weight 1.00000E+00 volume 7.34553E+05 ppm1 7.179 ppm2 4.815 !3
!ASSI {328} (( resid 169 and name HN )) (( resid 161 and name HG11)) 2.521 0.821 7.041 peak 2465 weight 1.00000E+00 volume 1.40703E+06 ppm1 7.468 ppm2 1.362 !2
!ASSI {329} (( resid 7 and name HN )) (( resid 47 and name HZ3 )) 3.0 1.3 5.44 peak 2235 weight 1.00000E+00 volume 2.92088E+05 ppm1 8.601 ppm2 6.825 !3
!ASSI {330} (( resid 99 and name HN )) (( resid 104 and name HB2 )) 2.986 1.286 5.346 peak 2421 weight 1.00000E+00 volume 2.94975E+05 ppm1 8.086 ppm2 2.918 !3
!ASSI {331} (( resid 151 and name HN )) (( resid 61 and name HB )) 2.969 1.269 5.259 peak 2851 weight 1.00000E+00 volume 2.97672E+05 ppm1 8.278 ppm2 2.020 !3
!ASSI {332} (( resid 40 and name HN )) (( resid 16 and name HB2 )) 3.118 1.418 4.978 peak 2711 weight 1.00000E+00 volume 2.09937E+05 ppm1 9.097 ppm2 2.935 !3
!ASSI {333} (( resid 151 and name HN )) ( resid 139 and name HE# ) 3.43 1.73 6.17 peak 2836 weight 1.00000E+00 volume 2.21778E+05 ppm1 8.285 ppm2 5.424 !4
!ASSI {334} (( resid 80 and name HN )) (( resid 77 and name HN )) 2.687 0.987 5.597 peak 2331 weight 1.00000E+00 volume 7.08587E+05 ppm1 7.301 ppm2 7.168 !3
!ASSI {335} (( resid 88 and name HN )) (( resid 136 and name HA )) 2.557 0.857 5.937 peak 2277 weight 1.00000E+00 volume 1.26831E+06 ppm1 8.701 ppm2 4.765 !3
!ASSI {336} (( resid 5 and name HN )) (( resid 47 and name HZ2 )) 2.979 1.279 5.559 peak 1684 weight 1.00000E+00 volume 3.02559E+05 ppm1 8.315 ppm2 6.933 !3
!ASSI {337} (( resid 105 and name HN )) (( resid 158 and name HB1 )) 2.93 1.23 5.81 peak 870 weight 1.00000E+00 volume 3.43942E+05 ppm1 6.470 ppm2 1.937 !3
!ASSI {338} (( resid 113 and name HN )) (( resid 93 and name HG1 )) 2.557 0.857 6.277 peak 1238 weight 1.00000E+00 volume 1.16528E+06 ppm1 8.448 ppm2 2.213 !3
!ASSI {339} (( resid 138 and name HN )) (( resid 140 and name HB1 )) 3.064 1.364 6.394 peak 4220 weight 1.00000E+00 volume 2.34492E+05 ppm1 9.449 ppm2 3.620 !3
!ASSI {340} (( resid 25 and name HN )) (( resid 10 and name HZ )) 2.72 1.02 5.46 peak 4539 weight 1.00000E+00 volume 6.69323E+05 ppm1 8.265 ppm2 6.888 !3
!ASSI {341} (( resid 64 and name HN )) (( resid 43 and name HA )) 3.104 1.404 5.254 peak 3186 weight 1.00000E+00 volume 2.12319E+05 ppm1 8.552 ppm2 4.455 !3
!ASSI {342} (( resid 60 and name HA )) (( resid 73 and name HE1 )) 3.075 1.375 6.715 peak 1738 weight 1.00000E+00 volume 2.59814E+05 ppm1 9.975 ppm2 4.661 !3
!ASSI {343} ( resid 118 and name HG2#) (( resid 109 and name HN )) 3.546 1.846 4.476 peak 4316 weight 1.00000E+00 volume 2.10965E+05 ppm1 8.225 ppm2 1.051 !2
!ASSI {344} (( resid 39 and name HN )) (( resid 18 and name HA2 )) 2.968 1.268 7.438 peak 3105 weight 1.00000E+00 volume 3.16996E+05 ppm1 8.391 ppm2 4.472 !3
ASSI {0} (( resid 15 and name HD21)) ( resid 68 and name HB# ) 2.998 1.198 1.198 peak 26 weight 1.00000E+00 volume 2.94028E+05 ppm1 7.514 ppm2 2.113
ASSI {1} (( resid 36 and name HG2 )) (( resid 38 and name HD22)) 3.224 1.424 1.424 peak 149 weight 1.00000E+00 volume 1.63905E+05 ppm1 8.159 ppm2 1.529
ASSI {2} (( resid 47 and name HE1 )) (( resid 43 and name HB2 )) 3.008 1.308 4.028 peak 1504 weight 1.00000E+00 volume 2.84794E+05 ppm1 9.459 ppm2 1.936 !3
ASSI {3} ( resid 46 and name HG2#) (( resid 47 and name HE1 )) 3.373 1.673 3.493 peak 1509 weight 1.00000E+00 volume 3.17475E+05 ppm1 9.463 ppm2 0.872 !2
ASSI {4} (( resid 53 and name HB2 )) (( resid 54 and name HD22)) 2.859 1.159 3.309 peak 3722 weight 1.00000E+00 volume 4.15312E+05 ppm1 6.796 ppm2 2.138 !2
ASSI {5} (( resid 53 and name HB1 )) (( resid 54 and name HD22)) 2.891 1.191 4.101 peak 3726 weight 1.00000E+00 volume 3.77448E+05 ppm1 6.794 ppm2 1.619 !2
ASSI {6} (( resid 54 and name HD22)) ( resid 55 and name HB# ) 2.998 1.298 5.798 peak 3725 weight 1.00000E+00 volume 2.84789E+05 ppm1 6.783 ppm2 1.749 !3
ASSI {7} (( resid 67 and name HB2 )) (( resid 73 and name HE1 )) 3.091 1.391 5.701 peak 1740 weight 1.00000E+00 volume 2.13801E+05 ppm1 9.981 ppm2 3.791 !2
ASSI {8} (( resid 73 and name HH2 )) (( resid 73 and name HE1 )) 2.865 1.165 1.965 peak 5277 weight 1.00000E+00 volume 4.05518E+05 ppm1 9.986 ppm2 6.646 !1
OR {8} (( resid 73 and name HZ3 )) (( resid 73 and name HE1 ))
ASSI {9} (( resid 73 and name HD1 )) (( resid 73 and name HE1 )) 2.514 0.714 0.714 peak 5282 weight 1.00000E+00 volume 1.37595E+06 ppm1 9.985 ppm2 6.061
ASSI {10} (( resid 93 and name HE22)) (( resid 92 and name HA1 )) 3.025 1.325 4.855 peak 528 weight 1.00000E+00 volume 2.76283E+05 ppm1 6.872 ppm2 3.899 !3
ASSI {11} (( resid 93 and name HE22)) (( resid 93 and name HG1 )) 2.583 0.883 1.323 peak 21 weight 1.00000E+00 volume 1.06456E+06 ppm1 6.874 ppm2 2.218 !1
ASSI {12} (( resid 97 and name HE21)) ( resid 97 and name HG# ) 2.669 0.8695 0.8695 peak 935 weight 1.00000E+00 volume 7.60842E+05 ppm1 7.903 ppm2 2.177
ASSI {13} (( resid 107 and name HE21)) ( resid 122 and name HD# ) 3.041 1.341 2.401 peak 386 weight 1.00000E+00 volume 4.94798E+05 ppm1 6.919 ppm2 6.610 !1
ASSI {14} (( resid 107 and name HE21)) (( resid 109 and name HB1 )) 3.006 1.306 2.596 peak 395 weight 1.00000E+00 volume 2.76530E+05 ppm1 6.927 ppm2 1.736 !2
ASSI {15} (( resid 93 and name HE21)) (( resid 112 and name HB )) 3.033 1.233 1.233 peak 522 weight 1.00000E+00 volume 2.65372E+05 ppm1 7.514 ppm2 4.937
ASSI {16} (( resid 93 and name HE21)) (( resid 113 and name HB1 )) 2.832 1.132 5.742 peak 530 weight 1.00000E+00 volume 4.80195E+05 ppm1 7.513 ppm2 2.392 !2
ASSI {17} ( resid 122 and name HD# ) (( resid 121 and name HE22)) 2.971 1.171 1.171 peak 1880 weight 1.00000E+00 volume 6.53753E+05 ppm1 6.802 ppm2 6.549
ASSI {18} ( resid 125 and name HD# ) (( resid 171 and name HE22)) 2.96 1.26 5.06 peak 627 weight 1.00000E+00 volume 3.29930E+05 ppm1 7.114 ppm2 3.263 !3
ASSI {19} (( resid 137 and name HE1 )) (( resid 173 and name HZ )) 2.941 1.141 1.141 peak 949 weight 1.00000E+00 volume 4.26885E+05 ppm1 9.059 ppm2 7.016
OR {19} (( resid 137 and name HE1 )) ( resid 173 and name HD# )
ASSI {20} (( resid 149 and name HE21)) ( resid 138 and name HG2#) 3.443 1.643 1.643 peak 1041 weight 1.00000E+00 volume 2.77521E+05 ppm1 8.261 ppm2 0.353
ASSI {21} (( resid 171 and name HE22)) (( resid 143 and name HD2 )) 2.985 1.285 4.545 peak 625 weight 1.00000E+00 volume 2.94998E+05 ppm1 7.108 ppm2 3.701 !2
ASSI {22} (( resid 144 and name HD22)) ( resid 143 and name HG# ) 2.8 0.9995 0.9995 peak 1266 weight 1.00000E+00 volume 5.08095E+05 ppm1 6.757 ppm2 2.011
ASSI {23} ( resid 49 and name HG2#) (( resid 149 and name HE22)) 3.397 1.697 3.477 peak 1038 weight 1.00000E+00 volume 2.84371E+05 ppm1 7.893 ppm2 0.861 !2
ASSI {24} (( resid 163 and name HE1 )) ( resid 161 and name HD1#) 3.081 1.381 2.311 peak 1416 weight 1.00000E+00 volume 6.60097E+05 ppm1 9.767 ppm2 0.706 !1
OR {24} (( resid 163 and name HE1 )) ( resid 161 and name HG2#)
!ASSI {25} (( resid 47 and name HE1 )) ( resid 86 and name HG1#) 3.282 1.582 5.512 peak 5230 weight 1.00000E+00 volume 4.26274E+05 ppm1 9.467 ppm2 0.678 !3
!ASSI {26} (( resid 121 and name HE22)) (( resid 96 and name HG11)) 3.115 1.415 7.185 peak 1914 weight 1.00000E+00 volume 2.12641E+05 ppm1 6.804 ppm2 0.184 !3
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