NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
22127 | 2jm8 | 7305 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | ambi |
ASSI { 2} (( segid " " and resid 25 and name HN )) (( segid " " and resid 15 and name HN )) 3.300 0.500 0.500 peak 2 spectrum 1 weight 0.10000E+01 volume 0.10175E-02 ppm1 9.522 ppm2 8.689 CV 1 ASSI { 3} (( segid " " and resid 25 and name HN )) (( segid " " and resid 24 and name HN )) 5.100 1.300 0.900 peak 3 spectrum 1 weight 0.10000E+01 volume 0.16988E-03 ppm1 9.521 ppm2 7.609 CV 1 ASSI { 5} (( segid " " and resid 25 and name HN )) (( segid " " and resid 17 and name HN )) 5.200 1.400 0.800 peak 5 spectrum 1 weight 0.10000E+01 volume 0.20667E-03 ppm1 9.522 ppm2 8.108 CV 1 ASSI { 7} (( segid " " and resid 47 and name HN )) (( segid " " and resid 48 and name HN )) 3.500 0.600 0.600 peak 7 spectrum 1 weight 0.10000E+01 volume 0.91386E-03 ppm1 9.465 ppm2 8.738 CV 1 ASSI { 10} (( segid " " and resid 44 and name HN )) (( segid " " and resid 51 and name HN )) 3.200 0.500 0.500 peak 10 spectrum 1 weight 0.10000E+01 volume 0.11385E-02 ppm1 9.381 ppm2 8.631 CV 1 ASSI { 11} (( segid " " and resid 31 and name HN )) (( segid " " and resid 9 and name HN )) 3.200 0.500 0.500 peak 11 spectrum 1 weight 0.10000E+01 volume 0.11657E-02 ppm1 9.362 ppm2 9.172 CV 1 ASSI { 12} (( segid " " and resid 42 and name HN )) (( segid " " and resid 53 and name HN )) 3.200 0.500 0.500 peak 12 spectrum 1 weight 0.10000E+01 volume 0.11800E-02 ppm1 9.332 ppm2 9.077 CV 1 ASSI { 13} (( segid " " and resid 42 and name HN )) (( segid " " and resid 55 and name HN )) 3.800 0.700 0.700 peak 13 spectrum 1 weight 0.10000E+01 volume 0.52530E-03 ppm1 9.333 ppm2 7.469 CV 1 ASSI { 16} (( segid " " and resid 42 and name HE1 )) (( segid " " and resid 42 and name HD1 )) 2.500 0.300 0.300 peak 16 spectrum 1 weight 0.10000E+01 volume 0.54463E-02 ppm1 9.305 ppm2 7.560 CV 1 ASSI { 17} (( segid " " and resid 42 and name HE1 )) (( segid " " and resid 42 and name HH2 )) 5.500 1.500 0.500 peak 17 spectrum 1 weight 0.10000E+01 volume 0.14847E-03 ppm1 9.306 ppm2 7.224 CV 1 ASSI { 18} (( segid " " and resid 60 and name HN )) (( segid " " and resid 61 and name HN )) 5.400 1.400 0.600 peak 18 spectrum 1 weight 0.10000E+01 volume 0.12283E-03 ppm1 9.257 ppm2 8.516 CV 1 ASSI { 19} (( segid " " and resid 52 and name HN )) (( segid " " and resid 23 and name HN )) 3.900 0.700 0.700 peak 19 spectrum 1 weight 0.10000E+01 volume 0.65880E-03 ppm1 9.258 ppm2 7.449 CV 1 ASSI { 21} (( segid " " and resid 12 and name HN )) (( segid " " and resid 13 and name HN )) 2.600 0.300 0.300 peak 21 spectrum 1 weight 0.10000E+01 volume 0.31578E-02 ppm1 9.257 ppm2 7.101 CV 1 ASSI { 23} (( segid " " and resid 12 and name HN )) (( segid " " and resid 11 and name HN )) 4.100 0.800 0.800 peak 23 spectrum 1 weight 0.10000E+01 volume 0.71958E-03 ppm1 9.256 ppm2 9.087 CV 1 ASSI { 24} (( segid " " and resid 12 and name HN )) (( segid " " and resid 59 and name HN )) 4.100 0.800 0.800 peak 24 spectrum 1 weight 0.10000E+01 volume 0.67631E-03 ppm1 9.256 ppm2 8.646 CV 1 ASSI { 26} (( segid " " and resid 52 and name HN )) ( segid " " and resid 52 and name HD% ) 3.200 0.500 0.500 peak 26 spectrum 1 weight 0.10000E+01 volume 0.11657E-02 ppm1 9.256 ppm2 7.168 CV 1 ASSI { 28} (( segid " " and resid 9 and name HN )) (( segid " " and resid 33 and name HN )) 3.500 0.600 0.600 peak 28 spectrum 1 weight 0.10000E+01 volume 0.97003E-03 ppm1 9.168 ppm2 9.034 CV 1 ASSI { 29} (( segid " " and resid 36 and name HN )) (( segid " " and resid 37 and name HN )) 2.600 2.600 3.400 peak 29 spectrum 1 weight 0.10000E+01 volume 0.21284E-02 ppm1 9.136 ppm2 8.203 CV 1 ASSI { 30} (( segid " " and resid 36 and name HN )) (( segid " " and resid 35 and name HN )) 4.500 1.000 1.000 peak 30 spectrum 1 weight 0.10000E+01 volume 0.23392E-03 ppm1 9.136 ppm2 7.653 CV 1 ASSI { 31} (( segid " " and resid 11 and name HN )) (( segid " " and resid 28 and name HN )) 4.300 0.900 0.900 peak 31 spectrum 1 weight 0.10000E+01 volume 0.28405E-03 ppm1 9.089 ppm2 8.860 CV 1 ASSI { 32} (( segid " " and resid 11 and name HN )) (( segid " " and resid 29 and name HN )) 4.300 0.900 0.900 peak 32 spectrum 1 weight 0.10000E+01 volume 0.28511E-03 ppm1 9.088 ppm2 8.460 CV 1 ASSI { 37} (( segid " " and resid 53 and name HN )) (( segid " " and resid 44 and name HN )) 3.800 0.700 0.700 peak 37 spectrum 1 weight 0.10000E+01 volume 0.95576E-03 ppm1 9.075 ppm2 9.381 CV 1 ASSI { 38} (( segid " " and resid 34 and name HN )) (( segid " " and resid 43 and name HN )) 3.500 0.600 0.600 peak 38 spectrum 1 weight 0.10000E+01 volume 0.10409E-02 ppm1 9.070 ppm2 8.965 CV 1 ASSI { 39} (( segid " " and resid 34 and name HN )) (( segid " " and resid 35 and name HN )) 2.500 2.500 3.500 peak 39 spectrum 1 weight 0.10000E+01 volume 0.28351E-02 ppm1 9.067 ppm2 7.650 CV 1 ASSI { 42} (( segid " " and resid 10 and name HN )) (( segid " " and resid 60 and name HN )) 4.400 1.000 1.000 peak 42 spectrum 1 weight 0.10000E+01 volume 0.24820E-03 ppm1 9.026 ppm2 9.261 CV 1 ASSI { 44} (( segid " " and resid 10 and name HN )) (( segid " " and resid 59 and name HN )) 2.900 0.400 0.400 peak 44 spectrum 1 weight 0.10000E+01 volume 0.19295E-02 ppm1 9.025 ppm2 8.652 CV 1 ASSI { 45} (( segid " " and resid 10 and name HN )) (( segid " " and resid 61 and name HN )) 4.500 1.000 1.000 peak 45 spectrum 1 weight 0.10000E+01 volume 0.28355E-03 ppm1 9.024 ppm2 8.516 CV 1 ASSI { 47} (( segid " " and resid 43 and name HN )) (( segid " " and resid 44 and name HN )) 4.700 1.100 1.100 peak 47 spectrum 1 weight 0.10000E+01 volume 0.17918E-03 ppm1 8.958 ppm2 9.382 CV 1 ASSI { 48} (( segid " " and resid 43 and name HN )) (( segid " " and resid 35 and name HN )) 3.000 0.400 0.400 peak 48 spectrum 1 weight 0.10000E+01 volume 0.94886E-03 ppm1 8.959 ppm2 7.650 CV 1 ASSI { 49} (( segid " " and resid 43 and name HN )) (( segid " " and resid 42 and name HD1 )) 5.400 1.400 0.600 peak 49 spectrum 1 weight 0.10000E+01 volume 0.39445E-03 ppm1 8.960 ppm2 7.561 CV 1 ASSI { 53} (( segid " " and resid 46 and name HN )) (( segid " " and resid 45 and name HN )) 4.700 1.100 1.100 peak 53 spectrum 1 weight 0.10000E+01 volume 0.25225E-03 ppm1 8.909 ppm2 8.697 CV 1 ASSI { 54} (( segid " " and resid 46 and name HN )) (( segid " " and resid 49 and name HN )) 3.200 0.500 0.500 peak 54 spectrum 1 weight 0.10000E+01 volume 0.11068E-02 ppm1 8.909 ppm2 8.182 CV 1 ASSI { 56} (( segid " " and resid 46 and name HN )) (( segid " " and resid 47 and name HN )) 4.900 1.200 1.100 peak 56 spectrum 1 weight 0.10000E+01 volume 0.19272E-03 ppm1 8.907 ppm2 9.467 CV 1 ASSI { 57} (( segid " " and resid 28 and name HN )) (( segid " " and resid 29 and name HN )) 2.900 0.400 0.400 peak 57 spectrum 1 weight 0.10000E+01 volume 0.22398E-02 ppm1 8.858 ppm2 8.459 CV 1 ASSI { 63} (( segid " " and resid 48 and name HN )) (( segid " " and resid 46 and name HN )) 4.500 1.000 1.000 peak 63 spectrum 1 weight 0.10000E+01 volume 0.39772E-03 ppm1 8.734 ppm2 8.909 CV 1 ASSI { 64} (( segid " " and resid 38 and name HN )) (( segid " " and resid 40 and name HN )) 4.600 1.100 1.100 peak 64 spectrum 1 weight 0.10000E+01 volume 0.31220E-03 ppm1 8.734 ppm2 8.321 CV 1 ASSI { 66} (( segid " " and resid 48 and name HN )) (( segid " " and resid 49 and name HN )) 2.500 2.500 3.500 peak 66 spectrum 1 weight 0.10000E+01 volume 0.36536E-02 ppm1 8.734 ppm2 8.186 CV 1 ASSI { 67} (( segid " " and resid 38 and name HN )) (( segid " " and resid 38 and name HD21)) 5.800 1.700 0.200 peak 67 spectrum 1 weight 0.10000E+01 volume 0.13991E-03 ppm1 8.728 ppm2 7.932 CV 1 ASSI { 69} (( segid " " and resid 45 and name HN )) (( segid " " and resid 34 and name HN )) 4.100 0.800 0.800 peak 69 spectrum 1 weight 0.10000E+01 volume 0.60541E-03 ppm1 8.693 ppm2 9.065 CV 1 ASSI { 70} (( segid " " and resid 45 and name HN )) (( segid " " and resid 32 and name HN )) 3.200 0.500 0.500 peak 70 spectrum 1 weight 0.10000E+01 volume 0.10907E-02 ppm1 8.694 ppm2 8.457 CV 1 ASSI { 73} (( segid " " and resid 15 and name HN )) (( segid " " and resid 27 and name HN )) 4.300 0.900 0.900 peak 73 spectrum 1 weight 0.10000E+01 volume 0.77161E-03 ppm1 8.687 ppm2 8.842 CV 1 ASSI { 74} (( segid " " and resid 15 and name HN )) ( segid " " and resid 15 and name HD% ) 5.000 1.300 1.000 peak 74 spectrum 1 weight 0.10000E+01 volume 0.23540E-03 ppm1 8.686 ppm2 7.352 CV 1 ASSI { 75} (( segid " " and resid 15 and name HN )) (( segid " " and resid 14 and name HN )) 5.100 1.300 0.900 peak 75 spectrum 1 weight 0.10000E+01 volume 0.22200E-03 ppm1 8.687 ppm2 8.413 CV 1 ASSI { 79} (( segid " " and resid 51 and name HN )) (( segid " " and resid 52 and name HN )) 4.100 0.800 0.800 peak 79 spectrum 1 weight 0.10000E+01 volume 0.56350E-03 ppm1 8.632 ppm2 9.261 CV 1 ASSI { 81} (( segid " " and resid 3 and name HN )) (( segid " " and resid 4 and name HN )) 3.700 0.700 0.700 peak 81 spectrum 1 weight 0.10000E+01 volume 0.58746E-03 ppm1 8.637 ppm2 8.245 CV 1 ASSI { 85} (( segid " " and resid 50 and name HN )) (( segid " " and resid 51 and name HN )) 3.500 3.500 2.500 peak 85 spectrum 1 weight 0.10000E+01 volume 0.17439E-02 ppm1 8.547 ppm2 8.632 CV 1 ASSI { 89} (( segid " " and resid 39 and name HN )) (( segid " " and resid 38 and name HN )) 4.500 1.000 1.000 peak 89 spectrum 1 weight 0.10000E+01 volume 0.42502E-03 ppm1 8.508 ppm2 8.729 CV 1 ASSI { 90} (( segid " " and resid 39 and name HN )) (( segid " " and resid 40 and name HN )) 2.900 0.400 0.400 peak 90 spectrum 1 weight 0.10000E+01 volume 0.21270E-02 ppm1 8.508 ppm2 8.332 CV 1 ASSI { 91} (( segid " " and resid 61 and name HN )) (( segid " " and resid 62 and name HN )) 2.900 0.400 0.400 peak 91 spectrum 1 weight 0.10000E+01 volume 0.20059E-02 ppm1 8.510 ppm2 8.081 CV 1 ASSI { 92} (( segid " " and resid 39 and name HN )) (( segid " " and resid 38 and name HD21)) 5.300 1.400 0.700 peak 92 spectrum 1 weight 0.10000E+01 volume 0.12366E-03 ppm1 8.509 ppm2 7.934 CV 1 ASSI { 93} (( segid " " and resid 39 and name HN )) (( segid " " and resid 38 and name HD22)) 5.500 1.500 0.500 peak 93 spectrum 1 weight 0.10000E+01 volume 0.77667E-04 ppm1 8.508 ppm2 7.280 CV 1 ASSI { 94} (( segid " " and resid 32 and name HN )) (( segid " " and resid 33 and name HN )) 5.300 1.400 0.700 peak 94 spectrum 1 weight 0.10000E+01 volume 0.13056E-03 ppm1 8.457 ppm2 9.036 CV 1 ASSI { 95} (( segid " " and resid 32 and name HN )) (( segid " " and resid 31 and name HN )) 5.000 1.300 1.000 peak 95 spectrum 1 weight 0.10000E+01 volume 0.16551E-03 ppm1 8.454 ppm2 9.365 CV 1 ASSI { 98} (( segid " " and resid 29 and name HN )) (( segid " " and resid 30 and name HN )) 4.000 0.800 0.800 peak 98 spectrum 1 weight 0.10000E+01 volume 0.92031E-03 ppm1 8.455 ppm2 8.198 CV 1 ASSI { 100} (( segid " " and resid 5 and name HN )) (( segid " " and resid 3 and name HN )) 3.500 0.600 0.600 peak 100 spectrum 1 weight 0.10000E+01 volume 0.74812E-03 ppm1 8.451 ppm2 8.641 CV 1 ASSI { 101} (( segid " " and resid 18 and name HN )) (( segid " " and resid 19 and name HN )) 2.700 0.400 0.400 peak 101 spectrum 1 weight 0.10000E+01 volume 0.26242E-02 ppm1 8.445 ppm2 7.780 CV 1 ASSI { 103} (( segid " " and resid 5 and name HN )) (( segid " " and resid 4 and name HN )) 3.500 0.600 0.600 peak 103 spectrum 1 weight 0.10000E+01 volume 0.90005E-03 ppm1 8.445 ppm2 8.242 CV 1 ASSI { 104} (( segid " " and resid 5 and name HN )) (( segid " " and resid 6 and name HN )) 3.900 0.700 0.700 peak 104 spectrum 1 weight 0.10000E+01 volume 0.95300E-03 ppm1 8.445 ppm2 8.036 CV 1 ASSI { 106} (( segid " " and resid 14 and name HN )) (( segid " " and resid 27 and name HN )) 4.100 0.800 0.800 peak 106 spectrum 1 weight 0.10000E+01 volume 0.48203E-03 ppm1 8.410 ppm2 8.843 CV 1 ASSI { 109} (( segid " " and resid 14 and name HN )) (( segid " " and resid 13 and name HN )) 5.200 1.300 0.800 peak 109 spectrum 1 weight 0.10000E+01 volume 0.15529E-03 ppm1 8.410 ppm2 7.102 CV 1 ASSI { 110} (( segid " " and resid 14 and name HN )) ( segid " " and resid 13 and name HD% ) 5.400 1.500 0.600 peak 110 spectrum 1 weight 0.10000E+01 volume 0.21325E-03 ppm1 8.410 ppm2 6.672 CV 1 ASSI { 111} (( segid " " and resid 26 and name HN )) (( segid " " and resid 27 and name HN )) 4.100 0.800 0.800 peak 111 spectrum 1 weight 0.10000E+01 volume 0.57733E-03 ppm1 8.358 ppm2 8.843 CV 1 ASSI { 113} (( segid " " and resid 8 and name HN )) (( segid " " and resid 7 and name HN )) 3.500 0.600 0.600 peak 113 spectrum 1 weight 0.10000E+01 volume 0.65190E-03 ppm1 8.356 ppm2 8.670 CV 1 ASSI { 115} (( segid " " and resid 8 and name HN )) (( segid " " and resid 9 and name HN )) 5.300 1.400 0.700 peak 115 spectrum 1 weight 0.10000E+01 volume 0.19143E-03 ppm1 8.349 ppm2 9.172 CV 1 ASSI { 117} (( segid " " and resid 40 and name HN )) (( segid " " and resid 41 and name HN )) 2.500 0.300 0.300 peak 117 spectrum 1 weight 0.10000E+01 volume 0.45743E-02 ppm1 8.328 ppm2 8.092 CV 1 ASSI { 118} (( segid " " and resid 40 and name HN )) (( segid " " and resid 41 and name HD1 )) 5.100 1.300 0.900 peak 118 spectrum 1 weight 0.10000E+01 volume 0.24054E-03 ppm1 8.329 ppm2 7.052 CV 1 ASSI { 123} (( segid " " and resid 37 and name HN )) (( segid " " and resid 38 and name HN )) 2.600 0.300 0.300 peak 123 spectrum 1 weight 0.10000E+01 volume 0.33285E-02 ppm1 8.200 ppm2 8.731 CV 1 ASSI { 125} (( segid " " and resid 37 and name HN )) (( segid " " and resid 35 and name HD22)) 4.700 1.100 1.100 peak 125 spectrum 1 weight 0.10000E+01 volume 0.12656E-03 ppm1 8.200 ppm2 7.216 CV 1 ASSI { 127} (( segid " " and resid 30 and name HN )) (( segid " " and resid 31 and name HN )) 4.800 1.200 1.200 peak 127 spectrum 1 weight 0.10000E+01 volume 0.21081E-03 ppm1 8.191 ppm2 9.365 CV 1 ASSI { 130} (( segid " " and resid 49 and name HN )) (( segid " " and resid 50 and name HN )) 4.300 0.900 0.900 peak 130 spectrum 1 weight 0.10000E+01 volume 0.34418E-03 ppm1 8.180 ppm2 8.548 CV 1 ASSI { 132} (( segid " " and resid 17 and name HN )) (( segid " " and resid 18 and name HN )) 4.200 0.900 0.900 peak 132 spectrum 1 weight 0.10000E+01 volume 0.61737E-03 ppm1 8.106 ppm2 8.444 CV 1 ASSI { 138} (( segid " " and resid 41 and name HN )) (( segid " " and resid 38 and name HD21)) 3.400 3.400 2.600 peak 138 spectrum 1 weight 0.10000E+01 volume 0.64086E-03 ppm1 8.086 ppm2 7.939 CV 1 ASSI { 140} (( segid " " and resid 6 and name HN )) (( segid " " and resid 7 and name HN )) 3.800 0.700 0.700 peak 140 spectrum 1 weight 0.10000E+01 volume 0.61737E-03 ppm1 8.033 ppm2 8.671 CV 1 ASSI { 143} (( segid " " and resid 35 and name HD21)) (( segid " " and resid 42 and name HD1 )) 5.000 1.300 1.000 peak 143 spectrum 1 weight 0.10000E+01 volume 0.28263E-03 ppm1 7.942 ppm2 7.556 CV 1 ASSI { 144} (( segid " " and resid 35 and name HD21)) (( segid " " and resid 35 and name HD22)) 1.600 0.100 0.600 peak 144 spectrum 1 weight 0.10000E+01 volume 0.17412E-01 ppm1 7.942 ppm2 7.216 CV 1 ASSI { 145} (( segid " " and resid 35 and name HD21)) (( segid " " and resid 37 and name HN )) 4.300 0.900 0.900 peak 145 spectrum 1 weight 0.10000E+01 volume 0.19092E-03 ppm1 7.940 ppm2 8.203 CV 1 ASSI { 150} (( segid " " and resid 38 and name HD21)) (( segid " " and resid 41 and name HD1 )) 5.500 1.500 0.500 peak 150 spectrum 1 weight 0.10000E+01 volume 0.15354E-03 ppm1 7.932 ppm2 7.052 CV 1 ASSI { 151} (( segid " " and resid 38 and name HD21)) (( segid " " and resid 38 and name HD22)) 1.800 0.200 0.400 peak 151 spectrum 1 weight 0.10000E+01 volume 0.14323E-01 ppm1 7.931 ppm2 7.281 CV 1 ASSI { 153} (( segid " " and resid 56 and name HN )) (( segid " " and resid 57 and name HN )) 2.400 0.300 0.300 peak 153 spectrum 1 weight 0.10000E+01 volume 0.50320E-02 ppm1 7.827 ppm2 7.749 CV 1 ASSI { 158} (( segid " " and resid 57 and name HN )) (( segid " " and resid 58 and name HN )) 2.400 2.400 3.600 peak 158 spectrum 1 weight 0.10000E+01 volume 0.38185E-02 ppm1 7.743 ppm2 7.452 CV 1 ASSI { 160} (( segid " " and resid 16 and name HN )) (( segid " " and resid 15 and name HN )) 5.200 1.300 0.800 peak 160 spectrum 1 weight 0.10000E+01 volume 0.16914E-03 ppm1 7.677 ppm2 8.691 CV 1 ASSI { 161} (( segid " " and resid 16 and name HN )) (( segid " " and resid 17 and name HN )) 4.000 0.800 0.800 peak 161 spectrum 1 weight 0.10000E+01 volume 0.49630E-03 ppm1 7.677 ppm2 8.104 CV 1 ASSI { 166} (( segid " " and resid 47 and name HD21)) (( segid " " and resid 47 and name HD22)) 1.800 0.200 0.400 peak 166 spectrum 1 weight 0.10000E+01 volume 0.17854E-01 ppm1 7.639 ppm2 7.026 CV 1 ASSI { 168} (( segid " " and resid 24 and name HN )) (( segid " " and resid 17 and name HN )) 4.500 1.000 1.000 peak 168 spectrum 1 weight 0.10000E+01 volume 0.20993E-03 ppm1 7.608 ppm2 8.108 CV 1 ASSI { 169} (( segid " " and resid 24 and name HN )) (( segid " " and resid 23 and name HN )) 3.600 0.700 0.700 peak 169 spectrum 1 weight 0.10000E+01 volume 0.11233E-02 ppm1 7.607 ppm2 7.453 CV 1 ASSI { 174} (( segid " " and resid 42 and name HD1 )) (( segid " " and resid 38 and name HN )) 4.100 0.800 0.800 peak 174 spectrum 1 weight 0.10000E+01 volume 0.39009E-03 ppm1 7.559 ppm2 8.731 CV 1 ASSI { 175} (( segid " " and resid 42 and name HD1 )) (( segid " " and resid 40 and name HN )) 5.300 1.400 0.700 peak 175 spectrum 1 weight 0.10000E+01 volume 0.72926E-04 ppm1 7.559 ppm2 8.332 CV 1 ASSI { 176} (( segid " " and resid 42 and name HD1 )) (( segid " " and resid 37 and name HN )) 3.700 3.700 2.300 peak 176 spectrum 1 weight 0.10000E+01 volume 0.10078E-03 ppm1 7.558 ppm2 8.205 CV 1 ASSI { 177} (( segid " " and resid 42 and name HD1 )) (( segid " " and resid 41 and name HN )) 4.000 0.800 0.800 peak 177 spectrum 1 weight 0.10000E+01 volume 0.42180E-03 ppm1 7.559 ppm2 8.092 CV 1 ASSI { 178} (( segid " " and resid 42 and name HD1 )) (( segid " " and resid 35 and name HD22)) 2.500 2.500 3.500 peak 178 spectrum 1 weight 0.10000E+01 volume 0.61737E-02 ppm1 7.556 ppm2 7.223 CV 1 ASSI { 181} (( segid " " and resid 42 and name HD1 )) (( segid " " and resid 38 and name HD21)) 4.500 1.000 1.000 peak 181 spectrum 1 weight 0.10000E+01 volume 0.25974E-03 ppm1 7.555 ppm2 7.944 CV 1 ASSI { 186} (( segid " " and resid 55 and name HN )) (( segid " " and resid 56 and name HN )) 2.900 0.400 0.400 peak 186 spectrum 1 weight 0.10000E+01 volume 0.20961E-02 ppm1 7.467 ppm2 7.828 CV 1 ASSI { 187} (( segid " " and resid 55 and name HN )) (( segid " " and resid 41 and name HE3 )) 4.700 1.100 1.100 peak 187 spectrum 1 weight 0.10000E+01 volume 0.31761E-03 ppm1 7.465 ppm2 7.089 CV 1 ASSI { 188} (( segid " " and resid 58 and name HN )) ( segid " " and resid 57 and name HD% ) 3.400 3.400 2.600 peak 188 spectrum 1 weight 0.10000E+01 volume 0.15174E-03 ppm1 7.447 ppm2 6.736 CV 1 ASSI { 190} (( segid " " and resid 58 and name HN )) (( segid " " and resid 59 and name HN )) 4.500 1.000 1.000 peak 190 spectrum 1 weight 0.10000E+01 volume 0.29615E-03 ppm1 7.445 ppm2 8.646 CV 1 ASSI { 193} (( segid " " and resid 23 and name HN )) ( segid " " and resid 15 and name HD% ) 2.400 2.400 3.600 peak 193 spectrum 1 weight 0.10000E+01 volume 0.59436E-02 ppm1 7.453 ppm2 7.355 CV 1 ASSI { 195} (( segid " " and resid 23 and name HN )) (( segid " " and resid 22 and name HN )) 4.000 0.800 0.800 peak 195 spectrum 1 weight 0.10000E+01 volume 0.90236E-03 ppm1 7.449 ppm2 7.791 CV 1 ASSI { 196} ( segid " " and resid 52 and name HE% ) (( segid " " and resid 41 and name HE3 )) 2.700 2.700 3.300 peak 196 spectrum 1 weight 0.10000E+01 volume 0.65374E-03 ppm1 7.437 ppm2 7.087 CV 1 ASSI { 197} ( segid " " and resid 52 and name HE% ) (( segid " " and resid 43 and name HN )) 4.300 0.900 0.900 peak 197 spectrum 1 weight 0.10000E+01 volume 0.37038E-03 ppm1 7.435 ppm2 8.962 CV 1 ASSI { 198} ( segid " " and resid 52 and name HE% ) ( segid " " and resid 52 and name HD% ) 2.100 0.200 0.200 peak 198 spectrum 1 weight 0.10000E+01 volume 0.98798E-02 ppm1 7.434 ppm2 7.168 CV 1 ASSI { 200} (( segid " " and resid 41 and name HZ2 )) (( segid " " and resid 41 and name HE1 )) 3.100 0.500 0.500 peak 200 spectrum 1 weight 0.10000E+01 volume 0.18604E-02 ppm1 7.387 ppm2 10.026 CV 1 ASSI { 201} (( segid " " and resid 41 and name HZ2 )) (( segid " " and resid 41 and name HE3 )) 5.000 1.200 1.000 peak 201 spectrum 1 weight 0.10000E+01 volume 0.13871E-03 ppm1 7.388 ppm2 7.089 CV 1 ASSI { 203} (( segid " " and resid 41 and name HZ2 )) ( segid " " and resid 15 and name HE% ) 4.900 1.200 1.100 peak 203 spectrum 1 weight 0.10000E+01 volume 0.28600E-03 ppm1 7.388 ppm2 6.964 CV 1 ASSI { 205} (( segid " " and resid 52 and name HZ )) (( segid " " and resid 38 and name HD22)) 2.600 2.600 3.400 peak 205 spectrum 1 weight 0.10000E+01 volume 0.77575E-03 ppm1 7.383 ppm2 7.284 CV 1 ASSI { 206} (( segid " " and resid 41 and name HZ2 )) (( segid " " and resid 41 and name HH2 )) 2.600 0.300 0.300 peak 206 spectrum 1 weight 0.10000E+01 volume 0.51887E-02 ppm1 7.387 ppm2 7.226 CV 1 ASSI { 207} (( segid " " and resid 52 and name HZ )) ( segid " " and resid 52 and name HD% ) 3.600 0.700 0.700 peak 207 spectrum 1 weight 0.10000E+01 volume 0.11657E-02 ppm1 7.387 ppm2 7.168 CV 1 ASSI { 209} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 25 and name HN )) 4.000 0.800 0.800 peak 209 spectrum 1 weight 0.10000E+01 volume 0.48111E-03 ppm1 7.349 ppm2 9.525 CV 1 ASSI { 210} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 17 and name HN )) 4.400 1.000 1.000 peak 210 spectrum 1 weight 0.10000E+01 volume 0.14419E-03 ppm1 7.349 ppm2 8.107 CV 1 ASSI { 211} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 16 and name HN )) 3.500 0.600 0.600 peak 211 spectrum 1 weight 0.10000E+01 volume 0.10474E-02 ppm1 7.350 ppm2 7.680 CV 1 ASSI { 214} ( segid " " and resid 15 and name HD% ) ( segid " " and resid 15 and name HE% ) 2.200 0.200 0.200 peak 214 spectrum 1 weight 0.10000E+01 volume 0.84067E-02 ppm1 7.350 ppm2 6.964 CV 1 ASSI { 216} ( segid " " and resid 15 and name HD% ) ( segid " " and resid 57 and name HD% ) 3.300 0.500 0.500 peak 216 spectrum 1 weight 0.10000E+01 volume 0.83007E-03 ppm1 7.349 ppm2 6.740 CV 1 ASSI { 218} ( segid " " and resid 52 and name HE% ) (( segid " " and resid 52 and name HZ )) 2.000 0.200 0.200 peak 218 spectrum 1 weight 0.10000E+01 volume 0.17329E-01 ppm1 7.431 ppm2 7.383 CV 1 ASSI { 219} (( segid " 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resid 52 and name HD% ) 3.500 0.600 0.600 peak 260 spectrum 1 weight 0.10000E+01 volume 0.16178E-02 ppm1 7.086 ppm2 7.165 CV 1 ASSI { 261} (( segid " " and resid 41 and name HD1 )) (( segid " " and resid 41 and name HE1 )) 2.700 0.400 0.400 peak 261 spectrum 1 weight 0.10000E+01 volume 0.41661E-02 ppm1 7.050 ppm2 10.026 CV 1 ASSI { 263} (( segid " " and resid 41 and name HD1 )) (( segid " " and resid 41 and name HN )) 3.600 0.600 0.600 peak 263 spectrum 1 weight 0.10000E+01 volume 0.72419E-03 ppm1 7.049 ppm2 8.092 CV 1 ASSI { 265} (( segid " " and resid 41 and name HD1 )) (( segid " " and resid 41 and name HZ2 )) 5.000 1.300 1.000 peak 265 spectrum 1 weight 0.10000E+01 volume 0.25109E-03 ppm1 7.050 ppm2 7.390 CV 1 ASSI { 267} (( segid " " and resid 41 and name HD1 )) ( segid " " and resid 52 and name HD% ) 2.900 2.900 3.100 peak 267 spectrum 1 weight 0.10000E+01 volume 0.42571E-03 ppm1 7.049 ppm2 7.168 CV 1 ASSI { 268} (( segid " " and resid 47 and name HD22)) (( segid " " and resid 49 and name HE )) 4.000 0.800 0.800 peak 268 spectrum 1 weight 0.10000E+01 volume 0.37172E-03 ppm1 7.027 ppm2 7.218 CV 1 ASSI { 274} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 18 and name HN )) 3.900 0.800 0.800 peak 274 spectrum 1 weight 0.10000E+01 volume 0.67032E-03 ppm1 6.960 ppm2 8.448 CV 1 ASSI { 275} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 16 and name HN )) 4.100 0.800 0.800 peak 275 spectrum 1 weight 0.10000E+01 volume 0.35676E-03 ppm1 6.959 ppm2 7.673 CV 1 ASSI { 276} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 23 and name HN )) 3.500 0.600 0.600 peak 276 spectrum 1 weight 0.10000E+01 volume 0.90695E-03 ppm1 6.960 ppm2 7.451 CV 1 ASSI { 278} ( segid " " and resid 15 and name HE% ) ( segid " " and resid 57 and name HE% ) 3.400 0.600 0.600 peak 278 spectrum 1 weight 0.10000E+01 volume 0.15151E-02 ppm1 6.959 ppm2 6.877 CV 1 ASSI { 281} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 16 and name HE21)) 4.700 4.700 1.300 peak 281 spectrum 1 weight 0.10000E+01 volume 0.25427E-03 ppm1 6.960 ppm2 7.505 CV 1 ASSI { 285} ( segid " " and resid 57 and name HE% ) ( segid " " and resid 15 and name HD% ) 2.700 0.400 0.400 peak 285 spectrum 1 weight 0.10000E+01 volume 0.21293E-02 ppm1 6.875 ppm2 7.352 CV 1 ASSI { 286} ( segid " " and resid 57 and name HE% ) ( segid " " and resid 57 and name HD% ) 2.000 0.200 0.200 peak 286 spectrum 1 weight 0.10000E+01 volume 0.14673E-01 ppm1 6.874 ppm2 6.741 CV 1 ASSI { 287} ( segid " " and resid 57 and name HE% ) ( segid " " and resid 13 and name HD% ) 3.400 0.600 0.600 peak 287 spectrum 1 weight 0.10000E+01 volume 0.79278E-03 ppm1 6.874 ppm2 6.674 CV 1 ASSI { 288} ( segid " " and resid 57 and name HE% ) (( segid " " and resid 57 and name HN )) 3.500 3.500 2.500 peak 288 spectrum 1 weight 0.10000E+01 volume 0.14249E-03 ppm1 6.874 ppm2 7.748 CV 1 ASSI { 289} ( segid " " and resid 57 and name HE% ) ( segid " " and resid 13 and name HE% ) 2.700 2.700 3.300 peak 289 spectrum 1 weight 0.10000E+01 volume 0.64823E-03 ppm1 6.875 ppm2 6.635 CV 1 ASSI { 292} (( segid " " and resid 16 and name HE22)) (( segid " " and resid 49 and name HE )) 4.100 4.100 1.900 peak 292 spectrum 1 weight 0.10000E+01 volume 0.74306E-03 ppm1 6.840 ppm2 7.217 CV 1 ASSI { 294} (( segid " " and resid 16 and name HE22)) (( segid " " and resid 16 and name HE21)) 1.700 0.100 0.500 peak 294 spectrum 1 weight 0.10000E+01 volume 0.20105E-01 ppm1 6.835 ppm2 7.501 CV 1 ASSI { 298} ( segid " " and resid 57 and name HD% ) (( segid " " and resid 56 and name HN )) 4.200 0.900 0.900 peak 298 spectrum 1 weight 0.10000E+01 volume 0.27107E-03 ppm1 6.737 ppm2 7.829 CV 1 ASSI { 299} ( segid " " and resid 57 and name HD% ) (( segid " " and resid 57 and name HN )) 3.100 0.500 0.500 peak 299 spectrum 1 weight 0.10000E+01 volume 0.12546E-02 ppm1 6.737 ppm2 7.747 CV 1 ASSI { 303} ( segid " " and resid 57 and name HD% ) ( segid " " and resid 15 and name HE% ) 3.600 0.700 0.700 peak 303 spectrum 1 weight 0.10000E+01 volume 0.10179E-02 ppm1 6.736 ppm2 6.964 CV 1 ASSI { 305} ( segid " " and resid 57 and name HD% ) ( segid " " and resid 13 and name HD% ) 2.400 2.400 3.600 peak 305 spectrum 1 weight 0.10000E+01 volume 0.64133E-02 ppm1 6.741 ppm2 6.675 CV 1 ASSI { 307} (( segid " " and resid 42 and name HZ3 )) (( segid " " and resid 60 and name HN )) 3.900 0.800 0.800 peak 307 spectrum 1 weight 0.10000E+01 volume 0.47788E-03 ppm1 6.723 ppm2 9.260 CV 1 ASSI { 308} (( segid " " and resid 42 and name HZ3 )) (( segid " " and resid 42 and name HZ2 )) 4.200 0.900 0.900 peak 308 spectrum 1 weight 0.10000E+01 volume 0.65007E-03 ppm1 6.722 ppm2 7.552 CV 1 ASSI { 314} ( segid " " and resid 13 and name HD% ) (( segid " " and resid 12 and name HN )) 4.500 1.000 1.000 peak 314 spectrum 1 weight 0.10000E+01 volume 0.29335E-03 ppm1 6.670 ppm2 9.262 CV 1 ASSI { 316} ( segid " " and resid 13 and name HD% ) (( segid " " and resid 13 and name HN )) 3.100 0.500 0.500 peak 316 spectrum 1 weight 0.10000E+01 volume 0.17665E-02 ppm1 6.676 ppm2 7.100 CV 1 ASSI { 320} (( segid " " and resid 41 and name HZ3 )) (( segid " " and resid 41 and name HZ2 )) 4.200 0.900 0.900 peak 320 spectrum 1 weight 0.10000E+01 volume 0.56305E-03 ppm1 6.649 ppm2 7.384 CV 1 ASSI { 323} (( segid " " and resid 41 and name HZ3 )) ( segid " " and resid 15 and name HE% ) 3.300 0.500 0.500 peak 323 spectrum 1 weight 0.10000E+01 volume 0.13600E-02 ppm1 6.648 ppm2 6.963 CV 1 ASSI { 324} ( segid " " and resid 13 and name HE% ) ( segid " " and resid 13 and name HD% ) 1.700 0.100 0.500 peak 324 spectrum 1 weight 0.10000E+01 volume 0.38286E-01 ppm1 6.630 ppm2 6.670 CV 1 ASSI { 327} ( segid " " and resid 13 and name HE% ) ( segid " " and resid 57 and name HD% ) 2.900 0.400 0.400 peak 327 spectrum 1 weight 0.10000E+01 volume 0.23553E-02 ppm1 6.626 ppm2 6.734 CV 1 ASSI { 328} (( segid " " and resid 52 and name HA )) (( segid " " and resid 52 and name HN )) 3.200 0.500 0.500 peak 328 spectrum 1 weight 0.10000E+01 volume 0.10916E-02 ppm1 5.661 ppm2 9.263 CV 1 ASSI { 329} (( segid " " and resid 52 and name HA )) (( segid " " and resid 44 and name HN )) 3.300 0.600 0.600 peak 329 spectrum 1 weight 0.10000E+01 volume 0.13499E-02 ppm1 5.654 ppm2 9.384 CV 1 ASSI { 330} (( segid " " and resid 52 and name HA )) (( segid " " and resid 53 and name HN )) 2.300 0.300 0.300 peak 330 spectrum 1 weight 0.10000E+01 volume 0.76791E-02 ppm1 5.655 ppm2 9.077 CV 1 ASSI { 331} (( segid " " and resid 52 and name HA )) ( segid " " and resid 52 and name HD% ) 2.900 0.400 0.400 peak 331 spectrum 1 weight 0.10000E+01 volume 0.21960E-02 ppm1 5.656 ppm2 7.167 CV 1 ASSI { 332} (( segid " " and resid 42 and name HA )) (( segid " " and resid 42 and name HN )) 2.900 0.400 0.400 peak 332 spectrum 1 weight 0.10000E+01 volume 0.16680E-02 ppm1 5.564 ppm2 9.331 CV 1 ASSI { 333} (( segid " " and resid 42 and name HA )) (( segid " " and resid 43 and name HN )) 2.400 0.300 0.300 peak 333 spectrum 1 weight 0.10000E+01 volume 0.59759E-02 ppm1 5.563 ppm2 8.963 CV 1 ASSI { 334} (( segid " " and resid 50 and name HA )) (( segid " " and resid 46 and name HN )) 3.400 0.600 0.600 peak 334 spectrum 1 weight 0.10000E+01 volume 0.14939E-02 ppm1 5.561 ppm2 8.913 CV 1 ASSI { 335} (( segid " " and resid 50 and name HA )) (( segid " " and resid 50 and name HN )) 3.100 0.500 0.500 peak 335 spectrum 1 weight 0.10000E+01 volume 0.14226E-02 ppm1 5.560 ppm2 8.549 CV 1 ASSI { 336} (( segid " " and resid 42 and name HA )) (( segid " " and resid 42 and name HD1 )) 2.400 0.300 0.300 peak 336 spectrum 1 weight 0.10000E+01 volume 0.49076E-02 ppm1 5.563 ppm2 7.561 CV 1 ASSI { 337} (( segid " " and resid 50 and name HA )) (( segid " " and resid 51 and name HN )) 2.100 0.200 0.200 peak 337 spectrum 1 weight 0.10000E+01 volume 0.12859E-01 ppm1 5.556 ppm2 8.636 CV 1 ASSI { 338} (( segid " " and resid 58 and name HA )) (( segid " " and resid 58 and name HN )) 2.900 0.400 0.400 peak 338 spectrum 1 weight 0.10000E+01 volume 0.15045E-02 ppm1 5.549 ppm2 7.448 CV 1 ASSI { 339} (( segid " " and resid 58 and name HA )) (( segid " " and resid 12 and name HN )) 2.700 0.400 0.400 peak 339 spectrum 1 weight 0.10000E+01 volume 0.27578E-02 ppm1 5.545 ppm2 9.260 CV 1 ASSI { 340} (( segid " " and resid 22 and name HA )) (( segid " " and resid 52 and name HN )) 2.400 0.300 0.300 peak 340 spectrum 1 weight 0.10000E+01 volume 0.43562E-02 ppm1 5.456 ppm2 9.260 CV 1 ASSI { 341} (( segid " " and resid 45 and name HA )) (( segid " " and resid 46 and name HN )) 2.300 0.300 0.300 peak 341 spectrum 1 weight 0.10000E+01 volume 0.70992E-02 ppm1 5.453 ppm2 8.911 CV 1 ASSI { 342} (( segid " " and resid 45 and name HA )) (( segid " " and resid 51 and name HN )) 3.900 0.800 0.800 peak 342 spectrum 1 weight 0.10000E+01 volume 0.91892E-03 ppm1 5.452 ppm2 8.629 CV 1 ASSI { 346} (( segid " " and resid 8 and name HA )) (( segid " " and resid 9 and name HN )) 2.300 0.300 0.300 peak 346 spectrum 1 weight 0.10000E+01 volume 0.64453E-02 ppm1 5.414 ppm2 9.173 CV 1 ASSI { 347} (( segid " " and resid 44 and name HA )) (( segid " " and resid 34 and name HN )) 2.600 0.300 0.300 peak 347 spectrum 1 weight 0.10000E+01 volume 0.33796E-02 ppm1 5.409 ppm2 9.071 CV 1 ASSI { 348} (( segid " " and resid 44 and name HA )) (( segid " " and resid 45 and name HN )) 2.500 0.300 0.300 peak 348 spectrum 1 weight 0.10000E+01 volume 0.46452E-02 ppm1 5.411 ppm2 8.697 CV 1 ASSI { 349} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HN )) 3.300 3.300 2.700 peak 349 spectrum 1 weight 0.10000E+01 volume 0.70992E-03 ppm1 5.416 ppm2 8.357 CV 1 ASSI { 350} (( segid " " and resid 44 and name HA )) (( segid " " and resid 44 and name HN )) 3.200 0.500 0.500 peak 350 spectrum 1 weight 0.10000E+01 volume 0.98937E-03 ppm1 5.406 ppm2 9.381 CV 1 ASSI { 351} (( segid " " and resid 9 and name HA )) (( segid " " and resid 10 and name HN )) 2.500 0.300 0.300 peak 351 spectrum 1 weight 0.10000E+01 volume 0.38083E-02 ppm1 5.230 ppm2 9.027 CV 1 ASSI { 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" " and resid 25 and name HN )) (( segid " " and resid 16 and name HA )) 4.100 0.800 0.800 peak 362 spectrum 1 weight 0.10000E+01 volume 0.45536E-03 ppm1 9.521 ppm2 4.566 CV 1 ASSI { 363} (( segid " " and resid 25 and name HN )) (( segid " " and resid 24 and name HB )) 4.500 1.000 1.000 peak 363 spectrum 1 weight 0.10000E+01 volume 0.29005E-03 ppm1 9.522 ppm2 4.016 CV 1 ASSI { 364} (( segid " " and resid 25 and name HN )) (( segid " " and resid 15 and name HB2 )) 5.300 1.400 0.700 peak 364 spectrum 1 weight 0.10000E+01 volume 0.27945E-03 ppm1 9.522 ppm2 3.076 CV 1 ASSI { 366} (( segid " " and resid 25 and name HN )) (( segid " " and resid 25 and name HG2 )) 3.000 0.500 0.500 peak 366 spectrum 1 weight 0.10000E+01 volume 0.11316E-02 ppm1 9.521 ppm2 2.743 CV 1 ASSI { 368} (( segid " " and resid 25 and name HN )) (( segid " " and resid 25 and name HB2 )) 4.100 0.800 0.800 peak 368 spectrum 1 weight 0.10000E+01 volume 0.59711E-03 ppm1 9.523 ppm2 2.157 CV 1 ASSI { 369} (( segid " " and 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name HN )) ( segid " " and resid 46 and name HG2%) 4.600 1.100 1.100 peak 377 spectrum 1 weight 0.10000E+01 volume 0.50412E-03 ppm1 9.465 ppm2 0.974 CV 1 ASSI { 380} (( segid " " and resid 44 and name HN )) (( segid " " and resid 43 and name HA )) 2.300 0.300 0.300 peak 380 spectrum 1 weight 0.10000E+01 volume 0.60449E-02 ppm1 9.381 ppm2 4.527 CV 1 ASSI { 381} (( segid " " and resid 44 and name HN )) (( segid " " and resid 44 and name HB )) 4.400 1.000 1.000 peak 381 spectrum 1 weight 0.10000E+01 volume 0.31316E-03 ppm1 9.380 ppm2 2.135 CV 1 ASSI { 383} (( segid " " and resid 44 and name HN )) (( segid " " and resid 43 and name HG2 )) 3.200 0.500 0.500 peak 383 spectrum 1 weight 0.10000E+01 volume 0.96820E-03 ppm1 9.381 ppm2 1.063 CV 1 ASSI { 384} (( segid " " and resid 44 and name HN )) ( segid " " and resid 44 and name HG2%) 2.500 0.300 0.300 peak 384 spectrum 1 weight 0.10000E+01 volume 0.44827E-02 ppm1 9.381 ppm2 0.816 CV 1 ASSI { 385} (( segid " " and resid 44 and name HN )) ( segid " " and resid 34 and name HD1%) 3.500 0.600 0.600 peak 385 spectrum 1 weight 0.10000E+01 volume 0.76332E-03 ppm1 9.381 ppm2 0.708 CV 1 ASSI { 386} (( segid " " and resid 44 and name HN )) (( segid " " and resid 43 and name HG3 )) 3.900 0.800 0.800 peak 386 spectrum 1 weight 0.10000E+01 volume 0.76791E-03 ppm1 9.381 ppm2 0.415 CV 1 ASSI { 388} (( segid " " and resid 44 and name HN )) ( segid " " and resid 44 and name HG1%) 2.900 0.400 0.400 peak 388 spectrum 1 weight 0.10000E+01 volume 0.23051E-02 ppm1 9.381 ppm2 0.869 CV 1 ASSI { 390} (( segid " " and resid 31 and name HN )) (( segid " " and resid 10 and name HA )) 3.500 0.600 0.600 peak 390 spectrum 1 weight 0.10000E+01 volume 0.96956E-03 ppm1 9.362 ppm2 5.130 CV 1 ASSI { 391} (( segid " " and resid 31 and name HN )) (( segid " " and resid 30 and name HA )) 2.200 0.200 0.200 peak 391 spectrum 1 weight 0.10000E+01 volume 0.93826E-02 ppm1 9.361 ppm2 5.006 CV 1 ASSI { 392} (( segid " " and resid 31 and name HN )) (( segid " " and resid 31 and name HG )) 2.700 0.400 0.400 peak 392 spectrum 1 weight 0.10000E+01 volume 0.22057E-02 ppm1 9.363 ppm2 1.604 CV 1 ASSI { 393} (( segid " " and resid 31 and name HN )) (( segid " " and resid 31 and name HB3 )) 3.400 0.600 0.600 peak 393 spectrum 1 weight 0.10000E+01 volume 0.17066E-02 ppm1 9.362 ppm2 1.474 CV 1 ASSI { 394} (( segid " " and resid 31 and name HN )) ( segid " " and resid 31 and name HD2%) 2.600 0.300 0.300 peak 394 spectrum 1 weight 0.10000E+01 volume 0.40201E-02 ppm1 9.362 ppm2 0.915 CV 1 ASSI { 396} (( segid " " and resid 42 and name HN )) (( segid " " and resid 52 and name HA )) 4.700 1.100 1.100 peak 396 spectrum 1 weight 0.10000E+01 volume 0.27208E-03 ppm1 9.332 ppm2 5.655 CV 1 ASSI { 398} (( segid " " and resid 42 and name HN )) (( segid " " and resid 41 and name HA )) 2.300 0.300 0.300 peak 398 spectrum 1 weight 0.10000E+01 volume 0.64086E-02 ppm1 9.333 ppm2 5.084 CV 1 ASSI { 400} (( segid " " and resid 42 and name HN )) (( segid " " and resid 42 and name HB2 )) 3.100 3.100 2.900 peak 400 spectrum 1 weight 0.10000E+01 volume 0.94471E-03 ppm1 9.332 ppm2 3.007 CV 1 ASSI { 401} (( segid " " and resid 42 and name HN )) (( segid " " and resid 41 and name HB2 )) 4.100 0.900 0.900 peak 401 spectrum 1 weight 0.10000E+01 volume 0.80060E-03 ppm1 9.332 ppm2 2.886 CV 1 ASSI { 403} (( segid " " and resid 42 and name HN )) (( segid " " and resid 55 and name HA )) 3.700 0.700 0.700 peak 403 spectrum 1 weight 0.10000E+01 volume 0.71590E-03 ppm1 9.332 ppm2 2.699 CV 1 ASSI { 404} (( segid " " and resid 42 and name HN )) ( segid " " and resid 53 and name HG2%) 3.600 0.600 0.600 peak 404 spectrum 1 weight 0.10000E+01 volume 0.77298E-03 ppm1 9.332 ppm2 0.708 CV 1 ASSI { 405} (( segid " " and resid 42 and name HN )) ( segid " " and resid 55 and name HB% ) 3.500 0.600 0.600 peak 405 spectrum 1 weight 0.10000E+01 volume 0.89775E-03 ppm1 9.331 ppm2 -0.065 CV 1 ASSI { 406} (( segid " " and resid 42 and name HE1 )) (( segid " " and resid 42 and name HA )) 4.800 1.200 1.200 peak 406 spectrum 1 weight 0.10000E+01 volume 0.39381E-03 ppm1 9.306 ppm2 5.564 CV 1 ASSI { 407} (( segid " " and resid 42 and name HE1 )) (( segid " " and resid 39 and name HA )) 3.200 0.500 0.500 peak 407 spectrum 1 weight 0.10000E+01 volume 0.13195E-02 ppm1 9.305 ppm2 4.258 CV 1 ASSI { 408} (( segid " " and resid 42 and name HE1 )) (( segid " " and resid 36 and name HA )) 3.800 0.700 0.700 peak 408 spectrum 1 weight 0.10000E+01 volume 0.48940E-03 ppm1 9.305 ppm2 4.006 CV 1 ASSI { 409} (( segid " " and resid 42 and name HE1 )) (( segid " " and resid 36 and name HB2 )) 3.600 0.700 0.700 peak 409 spectrum 1 weight 0.10000E+01 volume 0.69748E-03 ppm1 9.305 ppm2 2.885 CV 1 ASSI { 410} (( segid " " and resid 42 and name HE1 )) (( segid " " and resid 55 and name HA )) 5.000 1.200 1.000 peak 410 spectrum 1 weight 0.10000E+01 volume 0.15368E-03 ppm1 9.306 ppm2 2.697 CV 1 ASSI { 411} (( segid " " and resid 42 and name HE1 )) ( segid " " and resid 55 and name HB% ) 3.300 0.500 0.500 peak 411 spectrum 1 weight 0.10000E+01 volume 0.13190E-02 ppm1 9.305 ppm2 -0.065 CV 1 ASSI { 412} (( segid " " and resid 42 and name HE1 )) (( segid " " and resid 36 and name HB3 )) 4.600 1.100 1.100 peak 412 spectrum 1 weight 0.10000E+01 volume 0.41664E-03 ppm1 9.305 ppm2 2.067 CV 1 ASSI { 413} (( segid " " and resid 12 and name HN )) (( segid " " and resid 11 and name HA )) 2.300 0.300 0.300 peak 413 spectrum 1 weight 0.10000E+01 volume 0.69748E-02 ppm1 9.257 ppm2 4.618 CV 1 ASSI { 414} (( segid " " and resid 12 and name HN )) ( segid " " and resid 25 and name HE% ) 4.100 0.800 0.800 peak 414 spectrum 1 weight 0.10000E+01 volume 0.36352E-03 ppm1 9.259 ppm2 2.207 CV 1 ASSI { 415} (( segid " " and resid 12 and name HN )) (( segid " " and resid 12 and name HB2 )) 2.800 0.400 0.400 peak 415 spectrum 1 weight 0.10000E+01 volume 0.22071E-02 ppm1 9.257 ppm2 1.208 CV 1 ASSI { 416} (( segid " " and resid 12 and name HN )) ( segid " " and resid 10 and name HD1%) 4.500 1.000 1.000 peak 416 spectrum 1 weight 0.10000E+01 volume 0.26980E-03 ppm1 9.257 ppm2 0.871 CV 1 ASSI { 417} (( segid " " and resid 12 and name HN )) ( segid " " and resid 12 and name HD1%) 3.700 0.700 0.700 peak 417 spectrum 1 weight 0.10000E+01 volume 0.15584E-02 ppm1 9.257 ppm2 0.711 CV 1 ASSI { 419} (( segid " " and resid 60 and name HN )) (( segid " " and resid 59 and name HA )) 2.400 0.300 0.300 peak 419 spectrum 1 weight 0.10000E+01 volume 0.64269E-02 ppm1 9.256 ppm2 4.851 CV 1 ASSI { 420} (( segid " " and resid 60 and name HN )) (( segid " " and resid 60 and name HA )) 3.000 0.500 0.500 peak 420 spectrum 1 weight 0.10000E+01 volume 0.14083E-02 ppm1 9.256 ppm2 4.487 CV 1 ASSI { 421} (( segid " " and resid 52 and name HN )) (( segid " " and resid 51 and name HA2 )) 2.300 0.300 0.300 peak 421 spectrum 1 weight 0.10000E+01 volume 0.66526E-02 ppm1 9.256 ppm2 3.922 CV 1 OR { 421} (( segid " " and resid 52 and name HN )) (( segid " " and resid 51 and name HA1 )) ASSI { 422} (( segid " " and resid 52 and name HN )) (( segid " " and resid 52 and name HB2 )) 3.200 0.500 0.500 peak 422 spectrum 1 weight 0.10000E+01 volume 0.81627E-03 ppm1 9.255 ppm2 3.194 CV 1 ASSI { 423} (( segid " " and resid 52 and name HN )) (( segid " " and resid 22 and name HG3 )) 5.200 1.300 0.800 peak 423 spectrum 1 weight 0.10000E+01 volume 0.25138E-03 ppm1 9.257 ppm2 2.542 CV 1 ASSI { 424} (( segid " " and resid 52 and name HN )) (( segid " " and resid 22 and name HB3 )) 4.800 1.100 1.100 peak 424 spectrum 1 weight 0.10000E+01 volume 0.26869E-03 ppm1 9.255 ppm2 2.273 CV 1 ASSI { 425} (( segid " " and resid 60 and name HN )) (( segid " " and resid 60 and name HB2 )) 2.900 0.400 0.400 peak 425 spectrum 1 weight 0.10000E+01 volume 0.15865E-02 ppm1 9.256 ppm2 2.060 CV 1 ASSI { 426} (( segid " " and resid 12 and name HN )) (( segid " " and resid 58 and name HB )) 4.500 1.000 1.000 peak 426 spectrum 1 weight 0.10000E+01 volume 0.46822E-03 ppm1 9.256 ppm2 1.914 CV 1 ASSI { 427} (( segid " " and resid 60 and name HN )) (( segid " " and resid 60 and name HB3 )) 3.300 0.500 0.500 peak 427 spectrum 1 weight 0.10000E+01 volume 0.27825E-02 ppm1 9.256 ppm2 1.857 CV 1 ASSI { 428} (( segid " " and resid 60 and name HN )) (( segid " " and resid 59 and name HB3 )) 3.000 0.500 0.500 peak 428 spectrum 1 weight 0.10000E+01 volume 0.41301E-02 ppm1 9.256 ppm2 1.752 CV 1 OR { 428} (( segid " " and resid 60 and name HN )) (( segid " " and resid 59 and name HB2 )) ASSI { 429} (( segid " " and resid 12 and name HN )) ( segid " " and resid 11 and name HB% ) 3.300 0.600 0.600 peak 429 spectrum 1 weight 0.10000E+01 volume 0.18917E-02 ppm1 9.256 ppm2 1.676 CV 1 ASSI { 430} (( segid " " and resid 52 and name HN )) ( segid " " and resid 21 and name HB% ) 3.500 0.600 0.600 peak 430 spectrum 1 weight 0.10000E+01 volume 0.10216E-02 ppm1 9.257 ppm2 1.463 CV 1 ASSI { 431} (( segid " " and resid 12 and name HN )) (( segid " " and resid 12 and name HG )) 2.400 0.300 0.300 peak 431 spectrum 1 weight 0.10000E+01 volume 0.41562E-02 ppm1 9.257 ppm2 1.390 CV 1 ASSI { 432} (( segid " " and resid 52 and name HN )) ( segid " " and resid 53 and name HG1%) 4.700 1.100 1.100 peak 432 spectrum 1 weight 0.10000E+01 volume 0.15377E-03 ppm1 9.255 ppm2 1.129 CV 1 ASSI { 433} (( segid " " and resid 60 and name HN )) ( segid " " and resid 9 and name HG1%) 4.100 0.800 0.800 peak 433 spectrum 1 weight 0.10000E+01 volume 0.40283E-03 ppm1 9.256 ppm2 1.052 CV 1 ASSI { 435} (( segid " " and resid 12 and name HN )) (( segid " " and resid 12 and name HB3 )) 3.400 0.600 0.600 peak 435 spectrum 1 weight 0.10000E+01 volume 0.25569E-02 ppm1 9.257 ppm2 0.772 CV 1 ASSI { 436} (( segid " " and resid 12 and name HN )) ( segid " " and resid 12 and name HD2%) 3.700 0.700 0.700 peak 436 spectrum 1 weight 0.10000E+01 volume 0.11445E-02 ppm1 9.257 ppm2 0.647 CV 1 ASSI { 439} (( segid " " and resid 52 and name HN )) (( segid " " and resid 52 and name HB3 )) 3.500 3.500 2.500 peak 439 spectrum 1 weight 0.10000E+01 volume 0.21528E-02 ppm1 9.256 ppm2 2.724 CV 1 ASSI { 440} (( segid " " and resid 9 and name HN )) (( segid " " and resid 30 and name HA )) 4.400 1.000 1.000 peak 440 spectrum 1 weight 0.10000E+01 volume 0.31596E-03 ppm1 9.168 ppm2 5.008 CV 1 ASSI { 442} (( segid " " and resid 9 and name HN )) (( segid " " and resid 9 and name HA )) 3.200 0.500 0.500 peak 442 spectrum 1 weight 0.10000E+01 volume 0.99811E-03 ppm1 9.168 ppm2 5.234 CV 1 ASSI { 443} (( segid " " and resid 9 and name HN )) (( segid " " and resid 32 and name HA )) 3.800 0.700 0.700 peak 443 spectrum 1 weight 0.10000E+01 volume 0.63120E-03 ppm1 9.169 ppm2 4.628 CV 1 ASSI { 444} (( segid " " and resid 9 and name HN )) (( segid " " and resid 9 and name HB )) 4.400 1.000 1.000 peak 444 spectrum 1 weight 0.10000E+01 volume 0.34129E-03 ppm1 9.170 ppm2 2.029 CV 1 ASSI { 445} (( segid " " and resid 9 and name HN )) (( segid " " and resid 8 and name HG )) 3.800 3.800 2.200 peak 445 spectrum 1 weight 0.10000E+01 volume 0.12633E-02 ppm1 9.168 ppm2 1.681 CV 1 ASSI { 446} (( segid " " and resid 9 and name HN )) (( segid " " and resid 31 and name HB3 )) 5.200 1.300 0.800 peak 446 spectrum 1 weight 0.10000E+01 volume 0.28037E-03 ppm1 9.168 ppm2 1.473 CV 1 ASSI { 447} (( segid " " and resid 9 and name HN )) (( segid " " and resid 8 and name HB2 )) 3.300 0.600 0.600 peak 447 spectrum 1 weight 0.10000E+01 volume 0.16905E-02 ppm1 9.168 ppm2 1.355 CV 1 OR { 447} (( segid " " and resid 9 and name HN )) (( segid " " and resid 8 and name HB3 )) ASSI { 448} (( segid " " and resid 9 and name HN )) ( segid " " and resid 32 and name HG2%) 5.100 1.300 0.900 peak 448 spectrum 1 weight 0.10000E+01 volume 0.21689E-03 ppm1 9.168 ppm2 1.152 CV 1 ASSI { 449} (( segid " " and resid 9 and name HN )) ( segid " " and resid 9 and name HG1%) 3.700 0.700 0.700 peak 449 spectrum 1 weight 0.10000E+01 volume 0.75366E-03 ppm1 9.168 ppm2 1.052 CV 1 ASSI { 450} (( segid " " and resid 9 and name HN )) ( segid " " and resid 30 and name HG2%) 3.300 0.600 0.600 peak 450 spectrum 1 weight 0.10000E+01 volume 0.98016E-03 ppm1 9.168 ppm2 0.911 CV 1 ASSI { 451} (( segid " " and resid 9 and name HN )) ( segid " " and resid 9 and name HG2%) 2.500 2.500 3.500 peak 451 spectrum 1 weight 0.10000E+01 volume 0.40017E-02 ppm1 9.168 ppm2 0.826 CV 1 ASSI { 452} (( segid " " and resid 9 and name HN )) ( segid " " and resid 8 and name HD2%) 3.400 0.600 0.600 peak 452 spectrum 1 weight 0.10000E+01 volume 0.18945E-02 ppm1 9.168 ppm2 0.785 CV 1 ASSI { 453} (( segid " " and resid 36 and name HN )) (( segid " " and resid 35 and name HA )) 2.300 0.300 0.300 peak 453 spectrum 1 weight 0.10000E+01 volume 0.67171E-02 ppm1 9.136 ppm2 4.741 CV 1 ASSI { 454} (( segid " " and resid 36 and name HN )) (( segid " " and resid 36 and name HA )) 3.200 0.500 0.500 peak 454 spectrum 1 weight 0.10000E+01 volume 0.11335E-02 ppm1 9.135 ppm2 4.005 CV 1 ASSI { 455} (( segid " " and resid 36 and name HN )) (( segid " " and resid 36 and name HB2 )) 4.100 0.800 0.800 peak 455 spectrum 1 weight 0.10000E+01 volume 0.48478E-03 ppm1 9.136 ppm2 2.884 CV 1 ASSI { 456} (( segid " " and resid 36 and name HN )) (( segid " " and resid 35 and name HB2 )) 4.300 0.900 0.900 peak 456 spectrum 1 weight 0.10000E+01 volume 0.46038E-03 ppm1 9.136 ppm2 2.829 CV 1 ASSI { 457} (( segid " " and resid 36 and name HN )) (( segid " " and resid 35 and name HB3 )) 5.100 1.300 0.900 peak 457 spectrum 1 weight 0.10000E+01 volume 0.20524E-03 ppm1 9.135 ppm2 2.700 CV 1 ASSI { 458} (( segid " " and resid 36 and name HN )) (( segid " " and resid 36 and name HB3 )) 3.500 0.600 0.600 peak 458 spectrum 1 weight 0.10000E+01 volume 0.62750E-03 ppm1 9.136 ppm2 2.068 CV 1 ASSI { 459} (( segid " " and resid 36 and name HN )) ( segid " " and resid 37 and name HG2%) 5.100 5.100 0.900 peak 459 spectrum 1 weight 0.10000E+01 volume 0.34056E-03 ppm1 9.137 ppm2 1.325 CV 1 ASSI { 460} (( segid " " and resid 36 and name HN )) ( segid " " and resid 33 and name HD2%) 3.900 0.800 0.800 peak 460 spectrum 1 weight 0.10000E+01 volume 0.37438E-03 ppm1 9.134 ppm2 0.714 CV 1 ASSI { 461} (( segid " " and resid 34 and name HN )) ( segid " " and resid 34 and name HD2%) 3.700 0.700 0.700 peak 461 spectrum 1 weight 0.10000E+01 volume 0.12278E-02 ppm1 9.070 ppm2 0.753 CV 1 ASSI { 463} (( segid " " and resid 11 and name HN )) (( segid " " and resid 30 and name HA )) 3.800 0.700 0.700 peak 463 spectrum 1 weight 0.10000E+01 volume 0.59667E-03 ppm1 9.089 ppm2 5.006 CV 1 ASSI { 464} (( segid " " and resid 11 and name HN )) (( segid " " and resid 11 and name HA )) 3.000 0.400 0.400 peak 464 spectrum 1 weight 0.10000E+01 volume 0.16380E-02 ppm1 9.089 ppm2 4.619 CV 1 ASSI { 465} (( segid " " and resid 11 and name HN )) (( segid " " and resid 10 and name HB2 )) 4.100 0.800 0.800 peak 465 spectrum 1 weight 0.10000E+01 volume 0.86552E-03 ppm1 9.089 ppm2 1.722 CV 1 ASSI { 466} (( segid " " and resid 11 and name HN )) ( segid " " and resid 11 and name HB% ) 2.500 0.300 0.300 peak 466 spectrum 1 weight 0.10000E+01 volume 0.46269E-02 ppm1 9.089 ppm2 1.675 CV 1 ASSI { 467} (( segid " " and resid 11 and name HN )) (( segid " " and resid 10 and name HB3 )) 4.300 0.900 0.900 peak 467 spectrum 1 weight 0.10000E+01 volume 0.68090E-03 ppm1 9.089 ppm2 1.398 CV 1 ASSI { 468} (( segid " " and resid 11 and name HN )) ( segid " " and resid 31 and name HD2%) 3.400 0.600 0.600 peak 468 spectrum 1 weight 0.10000E+01 volume 0.10547E-02 ppm1 9.089 ppm2 0.922 CV 1 ASSI { 469} (( segid " " and resid 11 and name HN )) (( segid " " and resid 9 and name HA )) 5.400 1.500 0.600 peak 469 spectrum 1 weight 0.10000E+01 volume 0.14272E-03 ppm1 9.088 ppm2 5.233 CV 1 ASSI { 470} (( segid " " and resid 11 and name HN )) (( segid " " and resid 10 and name HG )) 3.400 0.600 0.600 peak 470 spectrum 1 weight 0.10000E+01 volume 0.98798E-03 ppm1 9.088 ppm2 1.271 CV 1 ASSI { 471} (( segid " " and resid 11 and name HN )) ( segid " " and resid 10 and name HD1%) 2.600 0.300 0.300 peak 471 spectrum 1 weight 0.10000E+01 volume 0.43828E-02 ppm1 9.088 ppm2 0.866 CV 1 ASSI { 472} (( segid " " and resid 11 and name HN )) ( segid " " and resid 58 and name HG1%) 3.500 0.600 0.600 peak 472 spectrum 1 weight 0.10000E+01 volume 0.13581E-02 ppm1 9.086 ppm2 0.777 CV 1 OR { 472} (( segid " " and resid 11 and name HN )) ( segid " " and resid 58 and name HG2%) ASSI { 473} (( segid " " and resid 11 and name HN )) (( segid " " and resid 29 and name HB2 )) 4.200 0.900 0.900 peak 473 spectrum 1 weight 0.10000E+01 volume 0.27507E-03 ppm1 9.086 ppm2 2.894 CV 1 ASSI { 476} (( segid " " and resid 53 and name HN )) (( segid " " and resid 53 and name HA )) 3.700 0.700 0.700 peak 476 spectrum 1 weight 0.10000E+01 volume 0.47421E-03 ppm1 9.075 ppm2 4.795 CV 1 ASSI { 477} (( segid " " and resid 53 and name HN )) (( segid " " and resid 52 and name HB2 )) 4.200 4.200 1.800 peak 477 spectrum 1 weight 0.10000E+01 volume 0.98431E-03 ppm1 9.074 ppm2 3.194 CV 1 ASSI { 479} (( segid " " and resid 34 and name HN )) (( segid " " and resid 34 and name HA )) 2.800 0.400 0.400 peak 479 spectrum 1 weight 0.10000E+01 volume 0.23102E-02 ppm1 9.070 ppm2 4.537 CV 1 ASSI { 480} (( segid " " and resid 53 and name HN )) (( segid " " and resid 52 and name HB3 )) 3.400 0.600 0.600 peak 480 spectrum 1 weight 0.10000E+01 volume 0.64592E-03 ppm1 9.074 ppm2 2.723 CV 1 ASSI { 481} (( segid " " and resid 34 and name HN )) (( segid " " and resid 44 and name HB )) 4.900 1.200 1.100 peak 481 spectrum 1 weight 0.10000E+01 volume 0.26353E-03 ppm1 9.067 ppm2 2.135 CV 1 ASSI { 482} (( segid " " and resid 53 and name HN )) (( segid " " and resid 53 and name HB )) 4.000 0.800 0.800 peak 482 spectrum 1 weight 0.10000E+01 volume 0.53498E-03 ppm1 9.074 ppm2 1.791 CV 1 ASSI { 483} (( segid " " and resid 34 and name HN )) (( segid " " and resid 34 and name HG )) 2.600 0.300 0.300 peak 483 spectrum 1 weight 0.10000E+01 volume 0.31794E-02 ppm1 9.067 ppm2 1.446 CV 1 ASSI { 484} (( segid " " and resid 53 and name HN )) ( segid " " and resid 53 and name HG1%) 2.700 0.400 0.400 peak 484 spectrum 1 weight 0.10000E+01 volume 0.39256E-02 ppm1 9.072 ppm2 1.135 CV 1 ASSI { 485} (( segid " " and resid 34 and name HN )) ( segid " " and resid 33 and name HD2%) 2.400 0.300 0.300 peak 485 spectrum 1 weight 0.10000E+01 volume 0.59021E-02 ppm1 9.071 ppm2 0.709 CV 1 ASSI { 486} (( segid " " and resid 34 and name HN )) (( segid " " and resid 43 and name HG2 )) 4.600 1.100 1.100 peak 486 spectrum 1 weight 0.10000E+01 volume 0.33700E-03 ppm1 9.068 ppm2 1.056 CV 1 ASSI { 488} (( segid " " and resid 34 and name HN )) (( segid " " and resid 33 and name HA )) 2.200 0.300 0.300 peak 488 spectrum 1 weight 0.10000E+01 volume 0.55017E-02 ppm1 9.066 ppm2 4.411 CV 1 ASSI { 489} (( segid " " and resid 34 and name HN )) (( segid " " and resid 34 and name HB3 )) 3.200 0.500 0.500 peak 489 spectrum 1 weight 0.10000E+01 volume 0.33540E-02 ppm1 9.066 ppm2 1.202 CV 1 ASSI { 491} (( segid " " and resid 33 and name HN )) (( segid " " and resid 33 and name HA )) 2.500 0.300 0.300 peak 491 spectrum 1 weight 0.10000E+01 volume 0.36178E-02 ppm1 9.037 ppm2 4.413 CV 1 ASSI { 492} (( segid " " and resid 33 and name HN )) ( segid " " and resid 33 and name HD2%) 4.000 0.800 0.800 peak 492 spectrum 1 weight 0.10000E+01 volume 0.11574E-02 ppm1 9.034 ppm2 0.713 CV 1 ASSI { 493} (( segid " " and resid 33 and name HN )) (( segid " " and resid 34 and name HA )) 4.200 4.200 1.800 peak 493 spectrum 1 weight 0.10000E+01 volume 0.32006E-03 ppm1 9.034 ppm2 4.537 CV 1 ASSI { 494} (( segid " " and resid 33 and name HN )) (( segid " " and resid 32 and name HB )) 4.700 1.100 1.100 peak 494 spectrum 1 weight 0.10000E+01 volume 0.23628E-03 ppm1 9.033 ppm2 4.078 CV 1 ASSI { 496} (( segid " " and resid 33 and name HN )) (( segid " " and resid 8 and name HA )) 2.900 0.400 0.400 peak 496 spectrum 1 weight 0.10000E+01 volume 0.18936E-02 ppm1 9.033 ppm2 5.413 CV 1 ASSI { 497} (( segid " " and resid 33 and name HN )) (( segid " " and resid 32 and name HA )) 2.300 0.300 0.300 peak 497 spectrum 1 weight 0.10000E+01 volume 0.65098E-02 ppm1 9.031 ppm2 4.629 CV 1 ASSI { 498} (( segid " " and resid 10 and name HN )) (( segid " " and resid 60 and name HA )) 3.800 0.700 0.700 peak 498 spectrum 1 weight 0.10000E+01 volume 0.66801E-03 ppm1 9.024 ppm2 4.485 CV 1 ASSI { 499} (( segid " " and resid 10 and name HN )) (( segid " " and resid 9 and name HB )) 2.600 0.300 0.300 peak 499 spectrum 1 weight 0.10000E+01 volume 0.35127E-02 ppm1 9.026 ppm2 2.029 CV 1 ASSI { 500} (( segid " " and resid 10 and name HN )) (( segid " " and resid 58 and name HB )) 3.700 0.700 0.700 peak 500 spectrum 1 weight 0.10000E+01 volume 0.89958E-03 ppm1 9.026 ppm2 1.915 CV 1 ASSI { 502} (( segid " " and resid 10 and name HN )) (( segid " " and resid 61 and name HG )) 3.000 0.400 0.400 peak 502 spectrum 1 weight 0.10000E+01 volume 0.16279E-02 ppm1 9.025 ppm2 1.649 CV 1 ASSI { 503} (( segid " " and resid 10 and name HN )) (( segid " " and resid 10 and name HB3 )) 2.500 0.300 0.300 peak 503 spectrum 1 weight 0.10000E+01 volume 0.26445E-02 ppm1 9.024 ppm2 1.398 CV 1 ASSI { 504} (( segid " " and resid 33 and name HN )) ( segid " " and resid 32 and name HG2%) 2.400 0.300 0.300 peak 504 spectrum 1 weight 0.10000E+01 volume 0.59620E-02 ppm1 9.031 ppm2 1.154 CV 1 ASSI { 505} (( segid " " and resid 10 and name HN )) ( segid " " and resid 9 and name HG1%) 3.600 0.600 0.600 peak 505 spectrum 1 weight 0.10000E+01 volume 0.12624E-02 ppm1 9.030 ppm2 1.052 CV 1 ASSI { 506} (( segid " " and resid 10 and name HN )) ( segid " " and resid 61 and name HD1%) 3.200 0.500 0.500 peak 506 spectrum 1 weight 0.10000E+01 volume 0.21339E-02 ppm1 9.029 ppm2 0.873 CV 1 ASSI { 507} (( segid " " and resid 33 and name HN )) ( segid " " and resid 9 and name HG2%) 3.100 0.500 0.500 peak 507 spectrum 1 weight 0.10000E+01 volume 0.17195E-02 ppm1 9.030 ppm2 0.827 CV 1 ASSI { 508} (( segid " " and resid 33 and name HN )) ( segid " " and resid 8 and name HD2%) 3.400 0.600 0.600 peak 508 spectrum 1 weight 0.10000E+01 volume 0.17352E-02 ppm1 9.030 ppm2 0.782 CV 1 ASSI { 509} (( segid " " and resid 33 and name HN )) ( segid " " and resid 33 and name HD1%) 4.900 1.200 1.100 peak 509 spectrum 1 weight 0.10000E+01 volume 0.43294E-03 ppm1 9.032 ppm2 0.396 CV 1 ASSI { 511} (( segid " " and resid 10 and name HN )) (( segid " " and resid 10 and name HA )) 3.100 0.500 0.500 peak 511 spectrum 1 weight 0.10000E+01 volume 0.13834E-02 ppm1 9.024 ppm2 5.132 CV 1 ASSI { 512} (( segid " " and resid 10 and name HN )) (( segid " " and resid 10 and name HG )) 4.300 0.900 0.900 peak 512 spectrum 1 weight 0.10000E+01 volume 0.36675E-03 ppm1 9.025 ppm2 1.274 CV 1 ASSI { 513} (( segid " " and resid 10 and name HN )) (( segid " " and resid 58 and name HA )) 4.800 1.200 1.200 peak 513 spectrum 1 weight 0.10000E+01 volume 0.30628E-03 ppm1 9.023 ppm2 5.550 CV 1 ASSI { 515} (( segid " " and resid 43 and name HN )) (( segid " " and resid 43 and name HA )) 3.000 0.500 0.500 peak 515 spectrum 1 weight 0.10000E+01 volume 0.89730E-03 ppm1 8.960 ppm2 4.528 CV 1 ASSI { 517} (( segid " " and resid 43 and name HN )) (( segid " " and resid 35 and name HB2 )) 4.500 1.000 1.000 peak 517 spectrum 1 weight 0.10000E+01 volume 0.89315E-03 ppm1 8.960 ppm2 2.825 CV 1 ASSI { 519} (( segid " " and resid 43 and name HN )) (( segid " " and resid 43 and name HB3 )) 2.800 0.400 0.400 peak 519 spectrum 1 weight 0.10000E+01 volume 0.15506E-02 ppm1 8.960 ppm2 1.285 CV 1 ASSI { 520} (( segid " " and resid 43 and name HN )) (( segid " " and resid 43 and name HG2 )) 5.200 1.400 0.800 peak 520 spectrum 1 weight 0.10000E+01 volume 0.13356E-03 ppm1 8.963 ppm2 1.065 CV 1 ASSI { 522} (( segid " " and resid 43 and name HN )) ( segid " " and resid 33 and name HD2%) 3.500 0.600 0.600 peak 522 spectrum 1 weight 0.10000E+01 volume 0.61829E-03 ppm1 8.960 ppm2 0.712 CV 1 ASSI { 523} (( segid " " and resid 43 and name HN )) (( segid " " and resid 52 and name HA )) 4.900 1.200 1.100 peak 523 spectrum 1 weight 0.10000E+01 volume 0.14433E-03 ppm1 8.957 ppm2 5.655 CV 1 ASSI { 524} (( segid " " and resid 43 and name HN )) (( segid " " and resid 36 and name HA )) 4.700 1.100 1.100 peak 524 spectrum 1 weight 0.10000E+01 volume 0.21914E-03 ppm1 8.960 ppm2 4.007 CV 1 ASSI { 525} (( segid " " and resid 43 and name HN )) (( segid " " and resid 43 and name HB2 )) 2.800 0.400 0.400 peak 525 spectrum 1 weight 0.10000E+01 volume 0.15630E-02 ppm1 8.960 ppm2 1.622 CV 1 ASSI { 526} (( segid " " and resid 46 and name HN )) ( segid " " and resid 23 and name HG2%) 4.900 1.200 1.100 peak 526 spectrum 1 weight 0.10000E+01 volume 0.18927E-03 ppm1 8.910 ppm2 0.627 CV 1 ASSI { 527} (( segid " " and resid 46 and name HN )) (( segid " " and resid 46 and name HA )) 3.000 0.500 0.500 peak 527 spectrum 1 weight 0.10000E+01 volume 0.15879E-02 ppm1 8.908 ppm2 4.506 CV 1 ASSI { 528} (( segid " " and resid 46 and name HN )) ( segid " " and resid 31 and name HD1%) 6.000 1.900 0.000 peak 528 spectrum 1 weight 0.10000E+01 volume 0.14474E-03 ppm1 8.908 ppm2 0.886 CV 1 ASSI { 531} (( segid " " and resid 46 and name HN )) (( segid " " and resid 45 and name HG2 )) 3.500 0.600 0.600 peak 531 spectrum 1 weight 0.10000E+01 volume 0.83469E-03 ppm1 8.908 ppm2 2.336 CV 1 ASSI { 532} (( segid " " and resid 46 and name HN )) (( segid " " and resid 45 and name HG3 )) 3.500 0.600 0.600 peak 532 spectrum 1 weight 0.10000E+01 volume 0.11173E-02 ppm1 8.909 ppm2 2.250 CV 1 ASSI { 533} (( segid " " and resid 46 and name HN )) (( segid " " and resid 46 and name HB )) 3.300 0.500 0.500 peak 533 spectrum 1 weight 0.10000E+01 volume 0.10644E-02 ppm1 8.908 ppm2 2.141 CV 1 ASSI { 535} (( segid " " and resid 46 and name HN )) (( segid " " and resid 45 and name HB3 )) 3.900 0.800 0.800 peak 535 spectrum 1 weight 0.10000E+01 volume 0.91157E-03 ppm1 8.908 ppm2 1.881 CV 1 ASSI { 536} (( segid " " and resid 46 and name HN )) ( segid " " and resid 46 and name HG1%) 4.400 1.000 1.000 peak 536 spectrum 1 weight 0.10000E+01 volume 0.55568E-03 ppm1 8.908 ppm2 1.050 CV 1 ASSI { 537} (( segid " " and resid 46 and name HN )) ( segid " " and resid 46 and name HG2%) 2.900 2.900 3.100 peak 537 spectrum 1 weight 0.10000E+01 volume 0.17228E-02 ppm1 8.908 ppm2 0.973 CV 1 ASSI { 538} (( segid " " and resid 46 and name HN )) ( segid " " and resid 23 and name HG1%) 4.100 0.800 0.800 peak 538 spectrum 1 weight 0.10000E+01 volume 0.38119E-03 ppm1 8.909 ppm2 0.704 CV 1 ASSI { 539} (( segid " " and resid 2 and name HN )) (( segid " " and resid 1 and name HA )) 3.500 0.600 0.600 peak 539 spectrum 1 weight 0.10000E+01 volume 0.10046E-02 ppm1 8.892 ppm2 4.143 CV 1 ASSI { 540} (( segid " " and resid 2 and name HN )) (( segid " " and resid 2 and name HB2 )) 4.400 1.000 1.000 peak 540 spectrum 1 weight 0.10000E+01 volume 0.27733E-03 ppm1 8.892 ppm2 2.873 CV 1 ASSI { 541} (( segid " " and resid 2 and name HN )) (( segid " " and resid 2 and name HB3 )) 4.000 0.800 0.800 peak 541 spectrum 1 weight 0.10000E+01 volume 0.33796E-03 ppm1 8.892 ppm2 2.787 CV 1 ASSI { 542} (( segid " " and resid 2 and name HN )) (( segid " " and resid 2 and name HA )) 3.400 0.600 0.600 peak 542 spectrum 1 weight 0.10000E+01 volume 0.88945E-03 ppm1 8.893 ppm2 4.749 CV 1 ASSI { 543} (( segid " " and resid 28 and name HN )) (( segid " " and resid 13 and name HA )) 2.900 2.900 3.100 peak 543 spectrum 1 weight 0.10000E+01 volume 0.38156E-03 ppm1 8.860 ppm2 4.619 CV 1 ASSI { 544} (( segid " " and resid 28 and name HN )) (( segid " " and resid 28 and name HA1 )) 2.700 0.400 0.400 peak 544 spectrum 1 weight 0.10000E+01 volume 0.25828E-02 ppm1 8.857 ppm2 4.483 CV 1 ASSI { 545} (( segid " " and resid 28 and name HN )) (( segid " " and resid 28 and name HA2 )) 2.900 0.400 0.400 peak 545 spectrum 1 weight 0.10000E+01 volume 0.37813E-02 ppm1 8.858 ppm2 3.541 CV 1 ASSI { 547} (( segid " " and resid 28 and name HN )) ( segid " " and resid 11 and name HB% ) 3.000 0.400 0.400 peak 547 spectrum 1 weight 0.10000E+01 volume 0.30569E-02 ppm1 8.857 ppm2 1.675 CV 1 ASSI { 548} (( segid " " and resid 28 and name HN )) (( segid " " and resid 10 and name HG )) 4.500 1.000 1.000 peak 548 spectrum 1 weight 0.10000E+01 volume 0.20096E-03 ppm1 8.860 ppm2 1.277 CV 1 ASSI { 549} (( segid " " and resid 27 and name HN )) (( segid " " and resid 27 and name HG2 )) 3.700 0.700 0.700 peak 549 spectrum 1 weight 0.10000E+01 volume 0.13466E-02 ppm1 8.835 ppm2 1.122 CV 1 OR { 549} (( segid " " and resid 27 and name HN )) (( segid " " and resid 27 and name HG3 )) ASSI { 550} (( segid " " and resid 28 and name HN )) ( segid " " and resid 10 and name HD1%) 3.400 0.600 0.600 peak 550 spectrum 1 weight 0.10000E+01 volume 0.80890E-03 ppm1 8.858 ppm2 0.866 CV 1 ASSI { 551} (( segid " " and resid 27 and name HN )) (( segid " " and resid 26 and name HA )) 2.300 0.300 0.300 peak 551 spectrum 1 weight 0.10000E+01 volume 0.57410E-02 ppm1 8.839 ppm2 4.890 CV 1 ASSI { 552} (( segid " " and resid 27 and name HN )) (( segid " " and resid 14 and name HA )) 2.800 0.400 0.400 peak 552 spectrum 1 weight 0.10000E+01 volume 0.20768E-02 ppm1 8.839 ppm2 4.661 CV 1 ASSI { 554} (( segid " " and resid 27 and name HN )) (( segid " " and resid 26 and name HB2 )) 3.600 0.600 0.600 peak 554 spectrum 1 weight 0.10000E+01 volume 0.11906E-02 ppm1 8.839 ppm2 1.738 CV 1 OR { 554} (( segid " " and resid 27 and name HN )) (( segid " " and resid 26 and name HB3 )) ASSI { 555} (( segid " " and resid 27 and name HN )) (( segid " " and resid 27 and name HD3 )) 2.600 0.300 0.300 peak 555 spectrum 1 weight 0.10000E+01 volume 0.35436E-02 ppm1 8.840 ppm2 1.604 CV 1 OR { 555} (( segid " " and resid 27 and name HN )) (( segid " " and resid 27 and name HD2 )) ASSI { 556} (( segid " " and resid 27 and name HN )) (( segid " " and resid 27 and name HB2 )) 2.600 2.600 3.400 peak 556 spectrum 1 weight 0.10000E+01 volume 0.34129E-02 ppm1 8.839 ppm2 1.487 CV 1 OR { 556} (( segid " " and resid 27 and name HN )) (( segid " " and resid 27 and name HB3 )) ASSI { 557} (( segid " " and resid 48 and name HN )) (( segid " " and resid 48 and name HA )) 2.500 0.300 0.300 peak 557 spectrum 1 weight 0.10000E+01 volume 0.58929E-02 ppm1 8.735 ppm2 4.505 CV 1 ASSI { 559} (( segid " " and resid 48 and name HN )) (( segid " " and resid 48 and name HB2 )) 3.300 0.600 0.600 peak 559 spectrum 1 weight 0.10000E+01 volume 0.10437E-02 ppm1 8.736 ppm2 3.119 CV 1 ASSI { 560} (( segid " " and resid 48 and name HN )) (( segid " " and resid 47 and name HB2 )) 3.000 0.400 0.400 peak 560 spectrum 1 weight 0.10000E+01 volume 0.16855E-02 ppm1 8.736 ppm2 3.065 CV 1 ASSI { 561} (( segid " " and resid 48 and name HN )) (( segid " " and resid 48 and name HB3 )) 3.500 0.600 0.600 peak 561 spectrum 1 weight 0.10000E+01 volume 0.90512E-03 ppm1 8.735 ppm2 3.002 CV 1 ASSI { 562} (( segid " " and resid 48 and name HN )) (( segid " " and resid 45 and name HG2 )) 4.300 0.900 0.900 peak 562 spectrum 1 weight 0.10000E+01 volume 0.34263E-03 ppm1 8.734 ppm2 2.336 CV 1 ASSI { 563} (( segid " " and resid 38 and name HN )) (( segid " " and resid 38 and name HA )) 3.300 0.500 0.500 peak 563 spectrum 1 weight 0.10000E+01 volume 0.11837E-02 ppm1 8.727 ppm2 4.856 CV 1 ASSI { 564} (( segid " " and resid 38 and name HN )) (( segid " " and resid 37 and name HB )) 3.900 0.800 0.800 peak 564 spectrum 1 weight 0.10000E+01 volume 0.90373E-03 ppm1 8.728 ppm2 4.278 CV 1 ASSI { 565} (( segid " " and resid 38 and name HN )) (( segid " " and resid 37 and name HA )) 3.500 0.600 0.600 peak 565 spectrum 1 weight 0.10000E+01 volume 0.90373E-03 ppm1 8.727 ppm2 3.992 CV 1 ASSI { 567} (( segid " " and resid 48 and name HN )) (( segid " " and resid 47 and name HB3 )) 2.900 2.900 3.100 peak 567 spectrum 1 weight 0.10000E+01 volume 0.27208E-02 ppm1 8.734 ppm2 2.874 CV 1 ASSI { 568} (( segid " " and resid 38 and name HN )) ( segid " " and resid 37 and name HG2%) 4.000 4.000 2.000 peak 568 spectrum 1 weight 0.10000E+01 volume 0.32517E-03 ppm1 8.727 ppm2 1.325 CV 1 ASSI { 569} (( segid " " and resid 45 and name HN )) (( segid " " and resid 50 and name HA )) 4.400 1.000 1.000 peak 569 spectrum 1 weight 0.10000E+01 volume 0.46269E-03 ppm1 8.696 ppm2 5.558 CV 1 ASSI { 571} (( segid " " and resid 45 and name HN )) (( segid " " and resid 44 and name HB )) 2.500 0.300 0.300 peak 571 spectrum 1 weight 0.10000E+01 volume 0.45951E-02 ppm1 8.694 ppm2 2.135 CV 1 ASSI { 572} (( segid " " and resid 45 and name HN )) (( segid " " and resid 45 and name HB3 )) 3.000 0.400 0.400 peak 572 spectrum 1 weight 0.10000E+01 volume 0.14148E-02 ppm1 8.694 ppm2 1.875 CV 1 ASSI { 573} (( segid " " and resid 45 and name HN )) (( segid " " and resid 31 and name HB2 )) 3.800 0.700 0.700 peak 573 spectrum 1 weight 0.10000E+01 volume 0.78588E-03 ppm1 8.694 ppm2 1.634 CV 1 ASSI { 574} (( segid " " and resid 45 and name HN )) ( segid " " and resid 31 and name HD1%) 3.800 0.700 0.700 peak 574 spectrum 1 weight 0.10000E+01 volume 0.11252E-02 ppm1 8.694 ppm2 0.872 CV 1 ASSI { 575} (( segid " " and resid 45 and name HN )) ( segid " " and resid 34 and name HD2%) 4.300 0.900 0.900 peak 575 spectrum 1 weight 0.10000E+01 volume 0.42912E-03 ppm1 8.696 ppm2 0.760 CV 1 ASSI { 576} (( segid " " and resid 45 and name HN )) (( segid " " and resid 45 and name HB2 )) 3.000 0.400 0.400 peak 576 spectrum 1 weight 0.10000E+01 volume 0.26706E-02 ppm1 8.693 ppm2 1.957 CV 1 ASSI { 577} (( segid " " and resid 45 and name HN )) (( segid " " and resid 50 and name HB3 )) 4.400 4.400 1.600 peak 577 spectrum 1 weight 0.10000E+01 volume 0.32567E-03 ppm1 8.697 ppm2 1.739 CV 1 ASSI { 578} (( segid " " and resid 45 and name HN )) (( segid " " and resid 34 and name HG )) 3.500 0.600 0.600 peak 578 spectrum 1 weight 0.10000E+01 volume 0.76930E-03 ppm1 8.694 ppm2 1.449 CV 1 ASSI { 579} (( segid " " and resid 45 and name HN )) ( segid " " and resid 44 and name HG2%) 3.700 0.700 0.700 peak 579 spectrum 1 weight 0.10000E+01 volume 0.10156E-02 ppm1 8.693 ppm2 0.817 CV 1 ASSI { 580} (( segid " " and resid 15 and name HN )) (( segid " " and resid 24 and name HA )) 4.700 1.100 1.100 peak 580 spectrum 1 weight 0.10000E+01 volume 0.31457E-03 ppm1 8.689 ppm2 5.027 CV 1 ASSI { 581} (( segid " " and resid 15 and name HN )) (( segid " " and resid 26 and name HA )) 3.600 0.700 0.700 peak 581 spectrum 1 weight 0.10000E+01 volume 0.86185E-03 ppm1 8.685 ppm2 4.891 CV 1 ASSI { 582} (( segid " " and resid 15 and name HN )) (( segid " " and resid 15 and name HA )) 3.200 0.500 0.500 peak 582 spectrum 1 weight 0.10000E+01 volume 0.11560E-02 ppm1 8.686 ppm2 4.725 CV 1 ASSI { 583} (( segid " " and resid 15 and name HN )) (( segid " " and resid 14 and name HA )) 2.400 0.300 0.300 peak 583 spectrum 1 weight 0.10000E+01 volume 0.54233E-02 ppm1 8.685 ppm2 4.661 CV 1 ASSI { 584} (( segid " " and resid 45 and name HN )) (( segid " " and resid 32 and name HB )) 3.500 0.600 0.600 peak 584 spectrum 1 weight 0.10000E+01 volume 0.91341E-03 ppm1 8.693 ppm2 4.076 CV 1 ASSI { 585} (( segid " " and resid 15 and name HN )) (( segid " " and resid 14 and name HB2 )) 3.300 0.500 0.500 peak 585 spectrum 1 weight 0.10000E+01 volume 0.17964E-02 ppm1 8.686 ppm2 2.919 CV 1 ASSI { 587} (( segid " " and resid 15 and name HN )) ( segid " " and resid 24 and name HG2%) 4.300 0.900 0.900 peak 587 spectrum 1 weight 0.10000E+01 volume 0.27955E-03 ppm1 8.686 ppm2 1.338 CV 1 ASSI { 588} (( segid " " and resid 45 and name HN )) ( segid " " and resid 32 and name HG2%) 4.100 0.900 0.900 peak 588 spectrum 1 weight 0.10000E+01 volume 0.43718E-03 ppm1 8.695 ppm2 1.153 CV 1 ASSI { 590} (( segid " " and resid 15 and name HN )) (( segid " " and resid 15 and name HB3 )) 3.000 0.500 0.500 peak 590 spectrum 1 weight 0.10000E+01 volume 0.14350E-02 ppm1 8.686 ppm2 2.882 CV 1 ASSI { 591} (( segid " " and resid 15 and name HN )) (( segid " " and resid 25 and name HG3 )) 3.700 0.700 0.700 peak 591 spectrum 1 weight 0.10000E+01 volume 0.50827E-03 ppm1 8.686 ppm2 2.594 CV 1 ASSI { 592} (( segid " " and resid 15 and name HN )) ( segid " " and resid 25 and name HE% ) 4.300 0.900 0.900 peak 592 spectrum 1 weight 0.10000E+01 volume 0.46222E-03 ppm1 8.688 ppm2 2.208 CV 1 ASSI { 593} (( segid " " and resid 7 and name HN )) (( segid " " and resid 7 and name HA )) 3.300 3.300 2.700 peak 593 spectrum 1 weight 0.10000E+01 volume 0.10879E-02 ppm1 8.669 ppm2 4.533 CV 1 ASSI { 594} (( segid " " and resid 7 and name HN )) (( segid " " and resid 6 and name HA )) 2.700 0.400 0.400 peak 594 spectrum 1 weight 0.10000E+01 volume 0.40003E-02 ppm1 8.669 ppm2 4.392 CV 1 ASSI { 596} (( segid " " and resid 7 and name HN )) (( segid " " and resid 7 and name HG2 )) 4.400 1.000 1.000 peak 596 spectrum 1 weight 0.10000E+01 volume 0.25279E-03 ppm1 8.670 ppm2 2.382 CV 1 ASSI { 597} (( segid " " and resid 7 and name HN )) (( segid " " and resid 7 and name HB3 )) 3.100 0.500 0.500 peak 597 spectrum 1 weight 0.10000E+01 volume 0.33853E-02 ppm1 8.668 ppm2 2.028 CV 1 ASSI { 598} (( segid " " and resid 7 and name HN )) (( segid " " and resid 6 and name HB2 )) 3.100 3.100 2.900 peak 598 spectrum 1 weight 0.10000E+01 volume 0.11560E-02 ppm1 8.669 ppm2 1.817 CV 1 ASSI { 600} (( segid " " and resid 59 and name HN )) (( segid " " and resid 58 and name HA )) 2.200 0.200 0.200 peak 600 spectrum 1 weight 0.10000E+01 volume 0.10110E-01 ppm1 8.650 ppm2 5.544 CV 1 ASSI { 601} (( segid " " and resid 59 and name HN )) (( segid " " and resid 59 and name HA )) 3.200 0.500 0.500 peak 601 spectrum 1 weight 0.10000E+01 volume 0.11408E-02 ppm1 8.648 ppm2 4.852 CV 1 ASSI { 602} (( segid " " and resid 59 and name HN )) (( segid " " and resid 11 and name HA )) 4.200 0.900 0.900 peak 602 spectrum 1 weight 0.10000E+01 volume 0.39951E-03 ppm1 8.648 ppm2 4.621 CV 1 ASSI { 603} (( segid " " and resid 59 and name HN )) (( segid " " and resid 58 and name HB )) 2.600 0.300 0.300 peak 603 spectrum 1 weight 0.10000E+01 volume 0.33792E-02 ppm1 8.648 ppm2 1.916 CV 1 ASSI { 605} (( segid " " and resid 59 and name HN )) (( segid " " and resid 12 and name HG )) 3.100 0.500 0.500 peak 605 spectrum 1 weight 0.10000E+01 volume 0.16542E-02 ppm1 8.647 ppm2 1.391 CV 1 ASSI { 606} (( segid " " and resid 59 and name HN )) ( segid " " and resid 9 and name HG1%) 4.300 0.900 0.900 peak 606 spectrum 1 weight 0.10000E+01 volume 0.34225E-03 ppm1 8.651 ppm2 1.052 CV 1 ASSI { 608} (( segid " " and resid 59 and name HN )) ( segid " " and resid 9 and name HG2%) 2.600 2.600 3.400 peak 608 spectrum 1 weight 0.10000E+01 volume 0.87796E-03 ppm1 8.650 ppm2 0.824 CV 1 ASSI { 609} (( segid " " and resid 59 and name HN )) ( segid " " and resid 58 and name HG2%) 3.400 0.600 0.600 peak 609 spectrum 1 weight 0.10000E+01 volume 0.17011E-02 ppm1 8.648 ppm2 0.777 CV 1 ASSI { 610} (( segid " " and resid 59 and name HN )) ( segid " " and resid 12 and name HD2%) 4.200 0.900 0.900 peak 610 spectrum 1 weight 0.10000E+01 volume 0.40269E-03 ppm1 8.650 ppm2 0.646 CV 1 ASSI { 611} (( segid " " and resid 59 and name HN )) (( segid " " and resid 9 and name HA )) 4.800 1.100 1.100 peak 611 spectrum 1 weight 0.10000E+01 volume 0.30174E-03 ppm1 8.648 ppm2 5.233 CV 1 ASSI { 612} (( segid " " and resid 3 and name HN )) (( segid " " and resid 2 and name HA )) 3.300 0.500 0.500 peak 612 spectrum 1 weight 0.10000E+01 volume 0.14709E-02 ppm1 8.638 ppm2 4.749 CV 1 ASSI { 613} (( segid " " and resid 3 and name HN )) (( segid " " and resid 3 and name HA )) 3.800 3.800 2.200 peak 613 spectrum 1 weight 0.10000E+01 volume 0.45315E-03 ppm1 8.632 ppm2 4.463 CV 1 ASSI { 615} (( segid " " and resid 3 and name HN )) (( segid " " and resid 2 and name HB3 )) 4.700 1.100 1.100 peak 615 spectrum 1 weight 0.10000E+01 volume 0.21086E-03 ppm1 8.638 ppm2 2.790 CV 1 ASSI { 617} (( segid " " and resid 3 and name HN )) (( segid " " and resid 3 and name HB2 )) 4.000 0.800 0.800 peak 617 spectrum 1 weight 0.10000E+01 volume 0.31384E-03 ppm1 8.638 ppm2 2.184 CV 1 ASSI { 618} (( segid " " and resid 59 and name HN )) (( segid " " and resid 9 and name HB )) 2.900 0.400 0.400 peak 618 spectrum 1 weight 0.10000E+01 volume 0.32171E-02 ppm1 8.650 ppm2 2.028 CV 1 ASSI { 619} (( segid " " and resid 45 and name HN )) (( segid " " and resid 33 and name HA )) 3.300 3.300 2.700 peak 619 spectrum 1 weight 0.10000E+01 volume 0.12932E-02 ppm1 8.695 ppm2 4.411 CV 1 ASSI { 622} (( segid " " and resid 51 and name HN )) (( segid " " and resid 43 and name HA )) 3.900 0.700 0.700 peak 622 spectrum 1 weight 0.10000E+01 volume 0.78310E-03 ppm1 8.630 ppm2 4.528 CV 1 ASSI { 624} (( segid " " and resid 51 and name HN )) (( segid " " and resid 50 and name HG2 )) 5.500 1.500 0.500 peak 624 spectrum 1 weight 0.10000E+01 volume 0.15561E-03 ppm1 8.628 ppm2 2.242 CV 1 ASSI { 625} (( segid " " and resid 51 and name HN )) (( segid " " and resid 50 and name HG3 )) 4.700 1.100 1.100 peak 625 spectrum 1 weight 0.10000E+01 volume 0.38512E-03 ppm1 8.629 ppm2 2.124 CV 1 ASSI { 627} (( segid " " and resid 51 and name HN )) ( segid " " and resid 44 and name HG2%) 3.500 0.600 0.600 peak 627 spectrum 1 weight 0.10000E+01 volume 0.80706E-03 ppm1 8.630 ppm2 0.816 CV 1 ASSI { 628} (( segid " " and resid 51 and name HN )) ( segid " " and resid 23 and name HG1%) 3.200 3.200 2.800 peak 628 spectrum 1 weight 0.10000E+01 volume 0.10893E-02 ppm1 8.629 ppm2 0.707 CV 1 ASSI { 629} (( segid " " and resid 51 and name HN )) ( segid " " and resid 23 and name HG2%) 3.800 0.700 0.700 peak 629 spectrum 1 weight 0.10000E+01 volume 0.76885E-03 ppm1 8.629 ppm2 0.630 CV 1 ASSI { 630} (( segid " " and resid 51 and name HN )) (( segid " " and resid 43 and name HG3 )) 4.100 0.900 0.900 peak 630 spectrum 1 weight 0.10000E+01 volume 0.33295E-03 ppm1 8.629 ppm2 0.414 CV 1 ASSI { 632} (( segid " " and resid 50 and name HN )) (( segid " " and resid 49 and name HA )) 2.400 0.300 0.300 peak 632 spectrum 1 weight 0.10000E+01 volume 0.66985E-02 ppm1 8.545 ppm2 4.698 CV 1 ASSI { 633} (( segid " " and resid 50 and name HN )) (( segid " " and resid 50 and name HG2 )) 3.700 0.700 0.700 peak 633 spectrum 1 weight 0.10000E+01 volume 0.11054E-02 ppm1 8.545 ppm2 2.240 CV 1 ASSI { 634} (( segid " " and resid 50 and name HN )) (( segid " " and resid 50 and name HG3 )) 3.400 3.400 2.600 peak 634 spectrum 1 weight 0.10000E+01 volume 0.65744E-03 ppm1 8.545 ppm2 2.122 CV 1 ASSI { 635} (( segid " " and resid 50 and name HN )) (( segid " " and resid 50 and name HB2 )) 2.700 0.400 0.400 peak 635 spectrum 1 weight 0.10000E+01 volume 0.31234E-02 ppm1 8.544 ppm2 1.859 CV 1 ASSI { 636} (( segid " " and resid 50 and name HN )) (( segid " " and resid 50 and name HB3 )) 3.400 0.600 0.600 peak 636 spectrum 1 weight 0.10000E+01 volume 0.16348E-02 ppm1 8.545 ppm2 1.738 CV 1 ASSI { 637} (( segid " " and resid 50 and name HN )) (( segid " " and resid 49 and name HG3 )) 3.900 0.800 0.800 peak 637 spectrum 1 weight 0.10000E+01 volume 0.58284E-03 ppm1 8.545 ppm2 1.674 CV 1 ASSI { 638} (( segid " " and resid 50 and name HN )) (( segid " " and resid 49 and name HD3 )) 3.500 3.500 2.500 peak 638 spectrum 1 weight 0.10000E+01 volume 0.13259E-03 ppm1 8.545 ppm2 3.312 CV 1 OR { 638} (( segid " " and resid 50 and name HN )) (( segid " " and resid 49 and name HD2 )) ASSI { 639} (( segid " " and resid 59 and name HN )) ( segid " " and resid 12 and name HD1%) 3.900 0.800 0.800 peak 639 spectrum 1 weight 0.10000E+01 volume 0.79830E-03 ppm1 8.650 ppm2 0.711 CV 1 ASSI { 641} (( segid " " and resid 61 and name HN )) ( segid " " and resid 9 and name HG1%) 3.700 0.700 0.700 peak 641 spectrum 1 weight 0.10000E+01 volume 0.89360E-03 ppm1 8.515 ppm2 1.051 CV 1 ASSI { 642} (( segid " " and resid 61 and name HN )) ( segid " " and resid 9 and name HG2%) 3.500 3.500 2.500 peak 642 spectrum 1 weight 0.10000E+01 volume 0.13043E-03 ppm1 8.515 ppm2 0.825 CV 1 ASSI { 643} (( segid " " and resid 61 and name HN )) (( segid " " and resid 9 and name HA )) 2.800 0.400 0.400 peak 643 spectrum 1 weight 0.10000E+01 volume 0.20920E-02 ppm1 8.513 ppm2 5.232 CV 1 ASSI { 644} (( segid " " and resid 61 and name HN )) (( segid " " and resid 60 and name HA )) 2.300 0.300 0.300 peak 644 spectrum 1 weight 0.10000E+01 volume 0.74445E-02 ppm1 8.511 ppm2 4.485 CV 1 ASSI { 645} (( segid " " and resid 61 and name HN )) (( segid " " and resid 60 and name HB2 )) 4.000 0.800 0.800 peak 645 spectrum 1 weight 0.10000E+01 volume 0.94010E-03 ppm1 8.513 ppm2 2.060 CV 1 ASSI { 647} (( segid " " and resid 61 and name HN )) (( segid " " and resid 61 and name HB2 )) 2.600 0.300 0.300 peak 647 spectrum 1 weight 0.10000E+01 volume 0.34173E-02 ppm1 8.513 ppm2 1.561 CV 1 OR { 647} (( segid " " and resid 61 and name HN )) (( segid " " and resid 61 and name HB3 )) ASSI { 648} (( segid " " and resid 61 and name HN )) (( segid " " and resid 60 and name HG2 )) 4.400 1.000 1.000 peak 648 spectrum 1 weight 0.10000E+01 volume 0.56397E-03 ppm1 8.512 ppm2 1.390 CV 1 OR { 648} (( segid " " and resid 61 and name HN )) (( segid " " and resid 60 and name HG3 )) ASSI { 649} (( segid " " and resid 61 and name HN )) ( segid " " and resid 61 and name HD1%) 3.700 0.700 0.700 peak 649 spectrum 1 weight 0.10000E+01 volume 0.10004E-02 ppm1 8.513 ppm2 0.882 CV 1 ASSI { 650} (( segid " " and resid 39 and name HN )) (( segid " " and resid 38 and name HA )) 2.400 0.300 0.300 peak 650 spectrum 1 weight 0.10000E+01 volume 0.60218E-02 ppm1 8.508 ppm2 4.855 CV 1 ASSI { 651} (( segid " " and resid 39 and name HN )) (( segid " " and resid 39 and name HA )) 3.000 0.500 0.500 peak 651 spectrum 1 weight 0.10000E+01 volume 0.19382E-02 ppm1 8.508 ppm2 4.259 CV 1 ASSI { 653} (( segid " " and resid 39 and name HN )) (( segid " " and resid 38 and name HB3 )) 3.900 0.800 0.800 peak 653 spectrum 1 weight 0.10000E+01 volume 0.60680E-03 ppm1 8.508 ppm2 2.897 CV 1 ASSI { 654} (( segid " " and resid 39 and name HN )) (( segid " " and resid 39 and name HB2 )) 3.100 0.500 0.500 peak 654 spectrum 1 weight 0.10000E+01 volume 0.36960E-02 ppm1 8.508 ppm2 1.849 CV 1 ASSI { 655} (( segid " " and resid 39 and name HN )) (( segid " " and resid 39 and name HB3 )) 2.700 0.400 0.400 peak 655 spectrum 1 weight 0.10000E+01 volume 0.27771E-02 ppm1 8.508 ppm2 1.787 CV 1 ASSI { 656} (( segid " " and resid 39 and name HN )) (( segid " " and resid 39 and name HD3 )) 4.200 0.900 0.900 peak 656 spectrum 1 weight 0.10000E+01 volume 0.77575E-03 ppm1 8.509 ppm2 1.723 CV 1 OR { 656} (( segid " " and resid 39 and name HN )) (( segid " " and resid 39 and name HD2 )) ASSI { 658} (( segid " " and resid 29 and name HN )) (( segid " " and resid 26 and name HA )) 2.600 2.600 3.400 peak 658 spectrum 1 weight 0.10000E+01 volume 0.76009E-03 ppm1 8.458 ppm2 4.891 CV 1 ASSI { 660} (( segid " " and resid 32 and name HN )) (( segid " " and resid 44 and name HA )) 4.800 1.200 1.200 peak 660 spectrum 1 weight 0.10000E+01 volume 0.26794E-03 ppm1 8.453 ppm2 5.413 CV 1 ASSI { 661} (( segid " " and resid 29 and name HN )) (( segid " " and resid 28 and name HA1 )) 3.200 0.500 0.500 peak 661 spectrum 1 weight 0.10000E+01 volume 0.20639E-02 ppm1 8.456 ppm2 4.483 CV 1 ASSI { 662} (( segid " " and resid 29 and name HN )) (( segid " " and resid 28 and name HA2 )) 3.500 0.600 0.600 peak 662 spectrum 1 weight 0.10000E+01 volume 0.72464E-03 ppm1 8.456 ppm2 3.541 CV 1 ASSI { 663} (( segid " " and resid 29 and name HN )) (( segid " " and resid 27 and name HA )) 3.500 0.600 0.600 peak 663 spectrum 1 weight 0.10000E+01 volume 0.86599E-03 ppm1 8.457 ppm2 3.298 CV 1 ASSI { 665} (( segid " " and resid 32 and name HN )) ( segid " " and resid 31 and name HD2%) 4.400 1.000 1.000 peak 665 spectrum 1 weight 0.10000E+01 volume 0.63348E-03 ppm1 8.456 ppm2 0.922 CV 1 ASSI { 666} (( segid " " and resid 29 and name HN )) (( segid " " and resid 29 and name HA )) 2.900 0.400 0.400 peak 666 spectrum 1 weight 0.10000E+01 volume 0.24038E-02 ppm1 8.456 ppm2 4.580 CV 1 ASSI { 667} (( segid " " and resid 29 and name HN )) (( segid " " and resid 29 and name HB2 )) 2.600 0.300 0.300 peak 667 spectrum 1 weight 0.10000E+01 volume 0.33561E-02 ppm1 8.456 ppm2 2.899 CV 1 ASSI { 668} (( segid " " and resid 29 and name HN )) (( segid " " and resid 29 and name HB3 )) 3.700 0.700 0.700 peak 668 spectrum 1 weight 0.10000E+01 volume 0.20879E-02 ppm1 8.455 ppm2 2.627 CV 1 ASSI { 669} (( segid " " and resid 32 and name HN )) (( segid " " and resid 44 and name HB )) 3.700 0.700 0.700 peak 669 spectrum 1 weight 0.10000E+01 volume 0.81257E-03 ppm1 8.453 ppm2 2.140 CV 1 ASSI { 670} (( segid " " and resid 29 and name HN )) (( segid " " and resid 26 and name HB2 )) 3.400 3.400 2.600 peak 670 spectrum 1 weight 0.10000E+01 volume 0.10276E-02 ppm1 8.453 ppm2 1.732 CV 1 OR { 670} (( segid " " and resid 29 and name HN )) (( segid " " and resid 26 and name HB3 )) ASSI { 671} (( segid " " and resid 29 and name HN )) ( segid " " and resid 11 and name HB% ) 2.600 0.300 0.300 peak 671 spectrum 1 weight 0.10000E+01 volume 0.42599E-02 ppm1 8.456 ppm2 1.674 CV 1 ASSI { 672} (( segid " " and resid 32 and name HN )) (( segid " " and resid 31 and name HB2 )) 2.800 0.400 0.400 peak 672 spectrum 1 weight 0.10000E+01 volume 0.35099E-02 ppm1 8.454 ppm2 1.639 CV 1 ASSI { 673} (( segid " " and resid 32 and name HN )) ( segid " " and resid 32 and name HG2%) 4.100 0.800 0.800 peak 673 spectrum 1 weight 0.10000E+01 volume 0.77804E-03 ppm1 8.454 ppm2 1.153 CV 1 ASSI { 674} (( segid " " and resid 32 and name HN )) ( segid " " and resid 31 and name HD1%) 4.200 0.900 0.900 peak 674 spectrum 1 weight 0.10000E+01 volume 0.96956E-03 ppm1 8.455 ppm2 0.877 CV 1 ASSI { 675} (( segid " " and resid 32 and name HN )) ( segid " " and resid 9 and name HG2%) 4.400 1.000 1.000 peak 675 spectrum 1 weight 0.10000E+01 volume 0.33768E-03 ppm1 8.454 ppm2 0.823 CV 1 ASSI { 676} (( segid " " and resid 32 and name HN )) ( segid " " and resid 8 and name HD2%) 4.100 0.900 0.900 peak 676 spectrum 1 weight 0.10000E+01 volume 0.39975E-03 ppm1 8.454 ppm2 0.785 CV 1 ASSI { 677} (( segid " " and resid 32 and name HN )) (( segid " " and resid 31 and name HA )) 2.500 0.300 0.300 peak 677 spectrum 1 weight 0.10000E+01 volume 0.49032E-02 ppm1 8.452 ppm2 5.015 CV 1 ASSI { 678} (( segid " " and resid 32 and name HN )) (( segid " " and resid 32 and name HA )) 2.800 0.400 0.400 peak 678 spectrum 1 weight 0.10000E+01 volume 0.23111E-02 ppm1 8.453 ppm2 4.628 CV 1 ASSI { 679} (( segid " " and resid 18 and name HN )) (( segid " " and resid 18 and name HA )) 3.100 0.500 0.500 peak 679 spectrum 1 weight 0.10000E+01 volume 0.16974E-02 ppm1 8.445 ppm2 4.429 CV 1 ASSI { 680} (( segid " " and resid 18 and name HN )) (( segid " " and resid 17 and name HA )) 2.600 2.600 3.400 peak 680 spectrum 1 weight 0.10000E+01 volume 0.31698E-02 ppm1 8.443 ppm2 4.095 CV 1 ASSI { 681} (( segid " " and resid 18 and name HN )) (( segid " " and resid 17 and name HG2 )) 4.200 0.900 0.900 peak 681 spectrum 1 weight 0.10000E+01 volume 0.45821E-03 ppm1 8.446 ppm2 2.356 CV 1 OR { 681} (( segid " " and resid 18 and name HN )) (( segid " " and resid 17 and name HG3 )) ASSI { 682} (( segid " " and resid 18 and name HN )) (( segid " " and resid 18 and name HB2 )) 3.100 0.500 0.500 peak 682 spectrum 1 weight 0.10000E+01 volume 0.12739E-02 ppm1 8.445 ppm2 2.016 CV 1 ASSI { 683} (( segid " " and resid 18 and name HN )) (( segid " " and resid 18 and name HB3 )) 3.100 0.500 0.500 peak 683 spectrum 1 weight 0.10000E+01 volume 0.21914E-02 ppm1 8.445 ppm2 1.917 CV 1 ASSI { 684} (( segid " " and resid 18 and name HN )) (( segid " " and resid 17 and name HB3 )) 4.200 0.900 0.900 peak 684 spectrum 1 weight 0.10000E+01 volume 0.12251E-02 ppm1 8.446 ppm2 1.850 CV 1 ASSI { 685} (( segid " " and resid 32 and name HN )) (( segid " " and resid 31 and name HB3 )) 2.800 0.400 0.400 peak 685 spectrum 1 weight 0.10000E+01 volume 0.20441E-02 ppm1 8.451 ppm2 1.474 CV 1 ASSI { 687} (( segid " " and resid 5 and name HN )) (( segid " " and resid 4 and name HA )) 3.100 0.500 0.500 peak 687 spectrum 1 weight 0.10000E+01 volume 0.17798E-02 ppm1 8.445 ppm2 4.297 CV 1 ASSI { 688} (( segid " " and resid 5 and name HN )) (( segid " " and resid 4 and name HB )) 3.900 0.800 0.800 peak 688 spectrum 1 weight 0.10000E+01 volume 0.44639E-03 ppm1 8.445 ppm2 4.235 CV 1 ASSI { 689} (( segid " " and resid 5 and name HN )) (( segid " " and resid 5 and name HA1 )) 2.800 0.400 0.400 peak 689 spectrum 1 weight 0.10000E+01 volume 0.32499E-02 ppm1 8.445 ppm2 3.971 CV 1 OR { 689} (( segid " " and resid 5 and name HN )) (( segid " " and resid 5 and name HA2 )) ASSI { 691} (( segid " " and resid 14 and name HN )) (( segid " " and resid 27 and name HA )) 5.500 1.500 0.500 peak 691 spectrum 1 weight 0.10000E+01 volume 0.15446E-03 ppm1 8.411 ppm2 3.297 CV 1 ASSI { 692} (( segid " " and resid 14 and name HN )) (( segid " " and resid 13 and name HA )) 2.400 0.300 0.300 peak 692 spectrum 1 weight 0.10000E+01 volume 0.55245E-02 ppm1 8.410 ppm2 4.624 CV 1 ASSI { 695} (( segid " " and resid 14 and name HN )) (( segid " " and resid 14 and name HB3 )) 2.800 0.400 0.400 peak 695 spectrum 1 weight 0.10000E+01 volume 0.28636E-02 ppm1 8.410 ppm2 2.705 CV 1 ASSI { 696} (( segid " " and resid 14 and name HN )) (( segid " " and resid 13 and name HB3 )) 3.400 0.600 0.600 peak 696 spectrum 1 weight 0.10000E+01 volume 0.10193E-02 ppm1 8.410 ppm2 2.045 CV 1 ASSI { 697} (( segid " " and resid 14 and name HN )) (( segid " " and resid 27 and name HD3 )) 3.600 0.600 0.600 peak 697 spectrum 1 weight 0.10000E+01 volume 0.82041E-03 ppm1 8.410 ppm2 1.608 CV 1 OR { 697} (( segid " " and resid 14 and name HN )) (( segid " " and resid 27 and name HD2 )) ASSI { 698} (( segid " " and resid 14 and name HN )) (( segid " " and resid 27 and name HB2 )) 3.400 0.600 0.600 peak 698 spectrum 1 weight 0.10000E+01 volume 0.96035E-03 ppm1 8.410 ppm2 1.488 CV 1 OR { 698} (( segid " " and resid 14 and name HN )) (( segid " " and resid 27 and name HB3 )) ASSI { 699} (( segid " " and resid 14 and name HN )) (( segid " " and resid 27 and name HG3 )) 5.000 1.300 1.000 peak 699 spectrum 1 weight 0.10000E+01 volume 0.18250E-03 ppm1 8.410 ppm2 1.121 CV 1 OR { 699} (( segid " " and resid 14 and name HN )) (( segid " " and resid 27 and name HG2 )) ASSI { 700} (( segid " " and resid 14 and name HN )) (( segid " " and resid 26 and name HA )) 5.000 1.200 1.000 peak 700 spectrum 1 weight 0.10000E+01 volume 0.27203E-03 ppm1 8.408 ppm2 4.895 CV 1 ASSI { 701} (( segid " " and resid 14 and name HN )) (( segid " " and resid 26 and name HD2 )) 4.200 0.900 0.900 peak 701 spectrum 1 weight 0.10000E+01 volume 0.52070E-03 ppm1 8.410 ppm2 1.665 CV 1 OR { 701} (( segid " " and resid 14 and name HN )) (( segid " " and resid 26 and name HD3 )) ASSI { 702} (( segid " " and resid 8 and name HN )) (( segid " " and resid 7 and name HB3 )) 4.000 0.800 0.800 peak 702 spectrum 1 weight 0.10000E+01 volume 0.47927E-03 ppm1 8.352 ppm2 2.027 CV 1 ASSI { 703} (( segid " " and resid 26 and name HN )) (( segid " " and resid 25 and name HA )) 2.400 0.300 0.300 peak 703 spectrum 1 weight 0.10000E+01 volume 0.64086E-02 ppm1 8.356 ppm2 4.906 CV 1 ASSI { 704} (( segid " " and resid 26 and name HN )) (( segid " " and resid 29 and name HB2 )) 3.300 0.600 0.600 peak 704 spectrum 1 weight 0.10000E+01 volume 0.83191E-03 ppm1 8.359 ppm2 2.898 CV 1 ASSI { 706} (( segid " " and resid 26 and name HN )) (( segid " " and resid 25 and name HB2 )) 2.800 0.400 0.400 peak 706 spectrum 1 weight 0.10000E+01 volume 0.20257E-02 ppm1 8.355 ppm2 2.157 CV 1 ASSI { 707} (( segid " " and resid 26 and name HN )) (( segid " " and resid 25 and name HB3 )) 4.300 0.900 0.900 peak 707 spectrum 1 weight 0.10000E+01 volume 0.98845E-03 ppm1 8.355 ppm2 1.930 CV 1 ASSI { 708} (( segid " " and resid 26 and name HN )) (( segid " " and resid 26 and name HG3 )) 3.600 0.700 0.700 peak 708 spectrum 1 weight 0.10000E+01 volume 0.10432E-02 ppm1 8.359 ppm2 1.441 CV 1 OR { 708} (( segid " " and resid 26 and name HN )) (( segid " " and resid 26 and name HG2 )) ASSI { 709} (( segid " " and resid 8 and name HN )) (( segid " " and resid 61 and name HB2 )) 4.400 1.000 1.000 peak 709 spectrum 1 weight 0.10000E+01 volume 0.31182E-03 ppm1 8.354 ppm2 1.565 CV 1 OR { 709} (( segid " " and resid 8 and name HN )) (( segid " " and resid 61 and name HB3 )) ASSI { 711} (( segid " " and resid 8 and name HN )) (( segid " " and resid 7 and name HG2 )) 4.800 1.100 1.100 peak 711 spectrum 1 weight 0.10000E+01 volume 0.39579E-03 ppm1 8.354 ppm2 2.381 CV 1 ASSI { 712} (( segid " " and resid 8 and name HN )) (( segid " " and resid 6 and name HD3 )) 2.400 0.300 0.300 peak 712 spectrum 1 weight 0.10000E+01 volume 0.59711E-02 ppm1 8.353 ppm2 1.683 CV 1 OR { 712} (( segid " " and resid 8 and name HN )) (( segid " " and resid 6 and name HD2 )) ASSI { 713} (( segid " " and resid 26 and name HN )) ( segid " " and resid 46 and name HG1%) 4.800 1.200 1.200 peak 713 spectrum 1 weight 0.10000E+01 volume 0.14521E-03 ppm1 8.353 ppm2 1.052 CV 1 ASSI { 714} (( segid " " and resid 26 and name HN )) ( segid " " and resid 31 and name HD2%) 4.200 0.900 0.900 peak 714 spectrum 1 weight 0.10000E+01 volume 0.32480E-03 ppm1 8.358 ppm2 0.909 CV 1 ASSI { 717} (( segid " " and resid 8 and name HN )) (( segid " " and resid 32 and name HA )) 3.700 0.700 0.700 peak 717 spectrum 1 weight 0.10000E+01 volume 0.10658E-02 ppm1 8.351 ppm2 4.623 CV 1 ASSI { 719} (( segid " " and resid 8 and name HN )) (( segid " " and resid 7 and name HG3 )) 5.000 1.300 1.000 peak 719 spectrum 1 weight 0.10000E+01 volume 0.28732E-03 ppm1 8.351 ppm2 2.490 CV 1 ASSI { 720} (( segid " " and resid 8 and name HN )) (( segid " " and resid 7 and name HB2 )) 2.900 0.400 0.400 peak 720 spectrum 1 weight 0.10000E+01 volume 0.13876E-02 ppm1 8.351 ppm2 2.063 CV 1 ASSI { 721} (( segid " " and resid 8 and name HN )) (( segid " " and resid 8 and name HB3 )) 3.300 0.600 0.600 peak 721 spectrum 1 weight 0.10000E+01 volume 0.11933E-02 ppm1 8.350 ppm2 1.354 CV 1 OR { 721} (( segid " " and resid 8 and name HN )) (( segid " " and resid 8 and name HB2 )) ASSI { 722} (( segid " " and resid 8 and name HN )) ( segid " " and resid 8 and name HD1%) 3.900 0.800 0.800 peak 722 spectrum 1 weight 0.10000E+01 volume 0.79139E-03 ppm1 8.351 ppm2 0.849 CV 1 ASSI { 723} (( segid " " and resid 8 and name HN )) ( segid " " and resid 8 and name HD2%) 4.200 0.900 0.900 peak 723 spectrum 1 weight 0.10000E+01 volume 0.55293E-03 ppm1 8.350 ppm2 0.784 CV 1 ASSI { 724} (( segid " " and resid 40 and name HN )) (( segid " " and resid 39 and name HG2 )) 3.500 0.600 0.600 peak 724 spectrum 1 weight 0.10000E+01 volume 0.95392E-03 ppm1 8.330 ppm2 1.467 CV 1 OR { 724} (( segid " " and resid 40 and name HN )) (( segid " " and resid 39 and name HG3 )) ASSI { 725} (( segid " " and resid 40 and name HN )) (( segid " " and resid 40 and name HA )) 2.800 0.400 0.400 peak 725 spectrum 1 weight 0.10000E+01 volume 0.33907E-02 ppm1 8.329 ppm2 4.575 CV 1 ASSI { 726} (( segid " " and resid 40 and name HN )) (( segid " " and resid 39 and name HA )) 3.500 0.600 0.600 peak 726 spectrum 1 weight 0.10000E+01 volume 0.85309E-03 ppm1 8.328 ppm2 4.259 CV 1 ASSI { 727} (( segid " " and resid 40 and name HN )) (( segid " " and resid 38 and name HB2 )) 5.000 1.200 1.000 peak 727 spectrum 1 weight 0.10000E+01 volume 0.28669E-03 ppm1 8.328 ppm2 3.765 CV 1 ASSI { 730} (( segid " " and resid 40 and name HN )) (( segid " " and resid 40 and name HB3 )) 3.600 0.600 0.600 peak 730 spectrum 1 weight 0.10000E+01 volume 0.11837E-02 ppm1 8.329 ppm2 2.342 CV 1 ASSI { 731} (( segid " " and resid 40 and name HN )) (( segid " " and resid 39 and name HB2 )) 3.800 0.700 0.700 peak 731 spectrum 1 weight 0.10000E+01 volume 0.82456E-03 ppm1 8.329 ppm2 1.849 CV 1 ASSI { 732} (( segid " " and resid 40 and name HN )) (( segid " " and resid 39 and name HB3 )) 3.900 0.800 0.800 peak 732 spectrum 1 weight 0.10000E+01 volume 0.80567E-03 ppm1 8.329 ppm2 1.786 CV 1 ASSI { 733} (( segid " " and resid 40 and name HN )) (( segid " " and resid 38 and name HA )) 4.400 1.000 1.000 peak 733 spectrum 1 weight 0.10000E+01 volume 0.32263E-03 ppm1 8.328 ppm2 4.854 CV 1 ASSI { 734} (( segid " " and resid 40 and name HN )) ( segid " " and resid 55 and name HB% ) 4.700 1.100 1.100 peak 734 spectrum 1 weight 0.10000E+01 volume 0.15469E-03 ppm1 8.330 ppm2 -0.066 CV 1 ASSI { 735} (( segid " " and resid 4 and name HN )) (( segid " " and resid 3 and name HA )) 3.200 0.500 0.500 peak 735 spectrum 1 weight 0.10000E+01 volume 0.14649E-02 ppm1 8.240 ppm2 4.466 CV 1 ASSI { 736} (( segid " " and resid 4 and name HN )) (( segid " " and resid 4 and name HB )) 3.800 0.700 0.700 peak 736 spectrum 1 weight 0.10000E+01 volume 0.58838E-03 ppm1 8.240 ppm2 4.232 CV 1 ASSI { 737} (( segid " " and resid 4 and name HN )) (( segid " " and resid 3 and name HB2 )) 4.900 1.200 1.100 peak 737 spectrum 1 weight 0.10000E+01 volume 0.17840E-03 ppm1 8.240 ppm2 2.184 CV 1 ASSI { 738} (( segid " " and resid 4 and name HN )) ( segid " " and resid 4 and name HG2%) 4.600 1.000 1.000 peak 738 spectrum 1 weight 0.10000E+01 volume 0.42936E-03 ppm1 8.240 ppm2 1.218 CV 1 ASSI { 740} (( segid " " and resid 37 and name HN )) (( segid " " and resid 35 and name HB2 )) 5.200 1.300 0.800 peak 740 spectrum 1 weight 0.10000E+01 volume 0.14857E-03 ppm1 8.202 ppm2 2.829 CV 1 ASSI { 741} (( segid " " and resid 37 and name HN )) (( segid " " and resid 35 and name HA )) 4.200 0.900 0.900 peak 741 spectrum 1 weight 0.10000E+01 volume 0.12140E-02 ppm1 8.199 ppm2 4.741 CV 1 ASSI { 742} (( segid " " and resid 30 and name HN )) (( segid " " and resid 29 and name HA )) 2.400 0.300 0.300 peak 742 spectrum 1 weight 0.10000E+01 volume 0.76009E-02 ppm1 8.194 ppm2 4.580 CV 1 ASSI { 743} (( segid " " and resid 37 and name HN )) (( segid " " and resid 37 and name HB )) 3.000 0.400 0.400 peak 743 spectrum 1 weight 0.10000E+01 volume 0.17826E-02 ppm1 8.200 ppm2 4.278 CV 1 ASSI { 744} (( segid " " and resid 37 and name HN )) (( segid " " and resid 37 and name HA )) 2.800 0.400 0.400 peak 744 spectrum 1 weight 0.10000E+01 volume 0.26054E-02 ppm1 8.200 ppm2 3.992 CV 1 ASSI { 746} (( segid " " and resid 37 and name HN )) (( segid " " and resid 36 and name HB3 )) 5.300 1.400 0.700 peak 746 spectrum 1 weight 0.10000E+01 volume 0.15193E-03 ppm1 8.200 ppm2 2.068 CV 1 ASSI { 748} (( segid " " and resid 37 and name HN )) ( segid " " and resid 37 and name HG2%) 2.800 2.800 3.200 peak 748 spectrum 1 weight 0.10000E+01 volume 0.19018E-02 ppm1 8.201 ppm2 1.324 CV 1 ASSI { 749} (( segid " " and resid 30 and name HN )) ( segid " " and resid 30 and name HG2%) 3.800 0.700 0.700 peak 749 spectrum 1 weight 0.10000E+01 volume 0.11924E-02 ppm1 8.194 ppm2 0.911 CV 1 ASSI { 750} (( segid " " and resid 30 and name HN )) ( segid " " and resid 30 and name HD1%) 3.700 0.700 0.700 peak 750 spectrum 1 weight 0.10000E+01 volume 0.92354E-03 ppm1 8.194 ppm2 0.875 CV 1 ASSI { 751} (( segid " " and resid 30 and name HN )) (( segid " " and resid 30 and name HG13)) 3.500 3.500 2.500 peak 751 spectrum 1 weight 0.10000E+01 volume 0.76285E-03 ppm1 8.193 ppm2 1.150 CV 1 OR { 751} (( segid " " and resid 30 and name HN )) (( segid " " and resid 30 and name HG12)) ASSI { 753} (( segid " " and resid 49 and name HN )) (( segid " " and resid 45 and name HA )) 4.800 1.100 1.100 peak 753 spectrum 1 weight 0.10000E+01 volume 0.22066E-03 ppm1 8.181 ppm2 5.455 CV 1 ASSI { 754} (( segid " " and resid 30 and name HN )) (( segid " " and resid 30 and name HA )) 3.200 0.500 0.500 peak 754 spectrum 1 weight 0.10000E+01 volume 0.11878E-02 ppm1 8.193 ppm2 5.006 CV 1 ASSI { 755} (( segid " " and resid 49 and name HN )) (( segid " " and resid 47 and name HA )) 5.100 1.300 0.900 peak 755 spectrum 1 weight 0.10000E+01 volume 0.20694E-03 ppm1 8.181 ppm2 4.344 CV 1 ASSI { 756} (( segid " " and resid 49 and name HN )) (( segid " " and resid 45 and name HG2 )) 4.100 0.800 0.800 peak 756 spectrum 1 weight 0.10000E+01 volume 0.33613E-03 ppm1 8.181 ppm2 2.336 CV 1 ASSI { 757} (( segid " " and resid 30 and name HN )) ( segid " " and resid 11 and name HB% ) 3.300 3.300 2.700 peak 757 spectrum 1 weight 0.10000E+01 volume 0.20570E-02 ppm1 8.191 ppm2 1.680 CV 1 ASSI { 758} (( segid " " and resid 49 and name HN )) (( segid " " and resid 49 and name HA )) 3.000 0.400 0.400 peak 758 spectrum 1 weight 0.10000E+01 volume 0.16657E-02 ppm1 8.180 ppm2 4.700 CV 1 ASSI { 759} (( segid " " and resid 49 and name HN )) (( segid " " and resid 48 and name HA )) 3.200 0.500 0.500 peak 759 spectrum 1 weight 0.10000E+01 volume 0.16426E-02 ppm1 8.180 ppm2 4.505 CV 1 ASSI { 760} (( segid " " and resid 49 and name HN )) (( segid " " and resid 45 and name HG3 )) 3.700 0.700 0.700 peak 760 spectrum 1 weight 0.10000E+01 volume 0.47927E-03 ppm1 8.180 ppm2 2.249 CV 1 ASSI { 761} (( segid " " and resid 49 and name HN )) (( segid " " and resid 49 and name HB3 )) 2.600 0.300 0.300 peak 761 spectrum 1 weight 0.10000E+01 volume 0.36670E-02 ppm1 8.180 ppm2 1.906 CV 1 OR { 761} (( segid " " and resid 49 and name HN )) (( segid " " and resid 49 and name HB2 )) ASSI { 762} (( segid " " and resid 49 and name HN )) (( segid " " and resid 49 and name HG2 )) 3.800 0.700 0.700 peak 762 spectrum 1 weight 0.10000E+01 volume 0.90695E-03 ppm1 8.180 ppm2 1.748 CV 1 ASSI { 763} (( segid " " and resid 49 and name HN )) ( segid " " and resid 46 and name HG2%) 4.700 1.100 1.100 peak 763 spectrum 1 weight 0.10000E+01 volume 0.21569E-03 ppm1 8.180 ppm2 0.974 CV 1 ASSI { 764} (( segid " " and resid 49 and name HN )) (( segid " " and resid 49 and name HD3 )) 5.600 1.600 0.400 peak 764 spectrum 1 weight 0.10000E+01 volume 0.14728E-03 ppm1 8.179 ppm2 3.314 CV 1 OR { 764} (( segid " " and resid 49 and name HN )) (( segid " " and resid 49 and name HD2 )) ASSI { 767} (( segid " " and resid 17 and name HN )) (( segid " " and resid 24 and name HA )) 2.800 0.400 0.400 peak 767 spectrum 1 weight 0.10000E+01 volume 0.17854E-02 ppm1 8.105 ppm2 5.033 CV 1 ASSI { 768} (( segid " " and resid 17 and name HN )) (( segid " " and resid 15 and name HA )) 4.800 1.100 1.100 peak 768 spectrum 1 weight 0.10000E+01 volume 0.31439E-03 ppm1 8.102 ppm2 4.727 CV 1 ASSI { 769} (( segid " " and resid 17 and name HN )) (( segid " " and resid 16 and name HA )) 2.200 0.200 0.200 peak 769 spectrum 1 weight 0.10000E+01 volume 0.65513E-02 ppm1 8.104 ppm2 4.565 CV 1 ASSI { 770} (( segid " " and resid 17 and name HN )) (( segid " " and resid 17 and name HA )) 3.000 0.500 0.500 peak 770 spectrum 1 weight 0.10000E+01 volume 0.11533E-02 ppm1 8.105 ppm2 4.102 CV 1 ASSI { 771} (( segid " " and resid 17 and name HN )) (( segid " " and resid 24 and name HB )) 4.600 1.100 1.100 peak 771 spectrum 1 weight 0.10000E+01 volume 0.31026E-03 ppm1 8.105 ppm2 4.016 CV 1 ASSI { 772} (( segid " " and resid 17 and name HN )) (( segid " " and resid 17 and name HG3 )) 2.600 0.300 0.300 peak 772 spectrum 1 weight 0.10000E+01 volume 0.36969E-02 ppm1 8.104 ppm2 2.353 CV 1 OR { 772} (( segid " " and resid 17 and name HN )) (( segid " " and resid 17 and name HG2 )) ASSI { 773} (( segid " " and resid 17 and name HN )) (( segid " " and resid 17 and name HB2 )) 3.600 0.600 0.600 peak 773 spectrum 1 weight 0.10000E+01 volume 0.17794E-02 ppm1 8.105 ppm2 2.252 CV 1 ASSI { 774} (( segid " " and resid 17 and name HN )) (( segid " " and resid 17 and name HB3 )) 2.400 0.300 0.300 peak 774 spectrum 1 weight 0.10000E+01 volume 0.29985E-02 ppm1 8.104 ppm2 1.843 CV 1 ASSI { 775} (( segid " " and resid 17 and name HN )) ( segid " " and resid 24 and name HG2%) 3.800 0.700 0.700 peak 775 spectrum 1 weight 0.10000E+01 volume 0.89638E-03 ppm1 8.105 ppm2 1.338 CV 1 ASSI { 776} (( segid " " and resid 41 and name HN )) (( segid " " and resid 41 and name HA )) 3.300 0.500 0.500 peak 776 spectrum 1 weight 0.10000E+01 volume 0.94104E-03 ppm1 8.090 ppm2 5.086 CV 1 ASSI { 780} (( segid " " and resid 41 and name HN )) ( segid " " and resid 55 and name HB% ) 4.200 0.900 0.900 peak 780 spectrum 1 weight 0.10000E+01 volume 0.30303E-03 ppm1 8.089 ppm2 -0.065 CV 1 ASSI { 781} (( segid " " and resid 62 and name HN )) (( segid " " and resid 60 and name HG3 )) 4.300 0.900 0.900 peak 781 spectrum 1 weight 0.10000E+01 volume 0.55615E-03 ppm1 8.081 ppm2 1.394 CV 1 OR { 781} (( segid " " and resid 62 and name HN )) (( segid " " and resid 60 and name HG2 )) ASSI { 782} (( segid " " and resid 62 and name HN )) (( segid " " and resid 61 and name HA )) 2.700 0.400 0.400 peak 782 spectrum 1 weight 0.10000E+01 volume 0.33453E-02 ppm1 8.078 ppm2 4.464 CV 1 ASSI { 783} (( segid " " and resid 62 and name HN )) (( segid " " and resid 62 and name HB3 )) 3.300 3.300 2.700 peak 783 spectrum 1 weight 0.10000E+01 volume 0.11837E-02 ppm1 8.078 ppm2 2.983 CV 1 OR { 783} (( segid " " and resid 62 and name HN )) (( segid " " and resid 62 and name HB2 )) ASSI { 784} (( segid " " and resid 62 and name HN )) (( segid " " and resid 60 and name HB2 )) 4.000 0.800 0.800 peak 784 spectrum 1 weight 0.10000E+01 volume 0.97833E-03 ppm1 8.078 ppm2 2.060 CV 1 ASSI { 785} (( segid " " and resid 62 and name HN )) (( segid " " and resid 61 and name HG )) 4.400 1.000 1.000 peak 785 spectrum 1 weight 0.10000E+01 volume 0.39647E-03 ppm1 8.078 ppm2 1.649 CV 1 ASSI { 786} (( segid " " and resid 62 and name HN )) (( segid " " and resid 61 and name HB2 )) 3.400 0.600 0.600 peak 786 spectrum 1 weight 0.10000E+01 volume 0.13558E-02 ppm1 8.078 ppm2 1.563 CV 1 OR { 786} (( segid " " and resid 62 and name HN )) (( segid " " and resid 61 and name HB3 )) ASSI { 787} (( segid " " and resid 62 and name HN )) (( segid " " and resid 62 and name HA )) 2.900 0.400 0.400 peak 787 spectrum 1 weight 0.10000E+01 volume 0.26869E-02 ppm1 8.077 ppm2 4.536 CV 1 ASSI { 788} (( segid " " and resid 62 and name HN )) (( segid " " and resid 60 and name HD3 )) 3.200 3.200 2.800 peak 788 spectrum 1 weight 0.10000E+01 volume 0.22582E-03 ppm1 8.076 ppm2 1.682 CV 1 ASSI { 789} (( segid " " and resid 62 and name HN )) ( segid " " and resid 61 and name HD2%) 2.800 2.800 3.200 peak 789 spectrum 1 weight 0.10000E+01 volume 0.48203E-03 ppm1 8.078 ppm2 0.887 CV 1 ASSI { 790} (( segid " " and resid 6 and name HN )) (( segid " " and resid 6 and name HA )) 3.400 0.600 0.600 peak 790 spectrum 1 weight 0.10000E+01 volume 0.92997E-03 ppm1 8.033 ppm2 4.392 CV 1 ASSI { 791} (( segid " " and resid 6 and name HN )) (( segid " " and resid 5 and name HA1 )) 2.900 2.900 3.100 peak 791 spectrum 1 weight 0.10000E+01 volume 0.24733E-02 ppm1 8.033 ppm2 3.969 CV 1 OR { 791} (( segid " " and resid 6 and name HN )) (( segid " " and resid 5 and name HA2 )) ASSI { 792} (( segid " " and resid 6 and name HN )) (( segid " " and resid 6 and name HB2 )) 4.000 0.800 0.800 peak 792 spectrum 1 weight 0.10000E+01 volume 0.62842E-03 ppm1 8.033 ppm2 1.813 CV 1 ASSI { 793} (( segid " " and resid 6 and name HN )) (( segid " " and resid 6 and name HB3 )) 3.000 0.400 0.400 peak 793 spectrum 1 weight 0.10000E+01 volume 0.17200E-02 ppm1 8.032 ppm2 1.699 CV 1 ASSI { 794} (( segid " " and resid 6 and name HN )) (( segid " " and resid 6 and name HG2 )) 4.100 0.800 0.800 peak 794 spectrum 1 weight 0.10000E+01 volume 0.42458E-03 ppm1 8.033 ppm2 1.411 CV 1 ASSI { 795} (( segid " " and resid 6 and name HN )) (( segid " " and resid 6 and name HG3 )) 4.600 1.000 1.000 peak 795 spectrum 1 weight 0.10000E+01 volume 0.28384E-03 ppm1 8.033 ppm2 1.347 CV 1 ASSI { 796} (( segid " " and resid 35 and name HD21)) (( segid " " and resid 35 and name HA )) 4.000 0.800 0.800 peak 796 spectrum 1 weight 0.10000E+01 volume 0.38295E-03 ppm1 7.941 ppm2 4.738 CV 1 ASSI { 799} (( segid " " and resid 35 and name HD21)) ( segid " " and resid 37 and name HG2%) 4.200 0.900 0.900 peak 799 spectrum 1 weight 0.10000E+01 volume 0.34977E-03 ppm1 7.941 ppm2 1.327 CV 1 ASSI { 800} (( segid " " and resid 38 and name HD21)) (( segid " " and resid 40 and name HA )) 5.400 1.500 0.600 peak 800 spectrum 1 weight 0.10000E+01 volume 0.20151E-03 ppm1 7.932 ppm2 4.584 CV 1 ASSI { 801} (( segid " " and resid 38 and name HD21)) (( segid " " and resid 38 and name HA )) 4.100 0.800 0.800 peak 801 spectrum 1 weight 0.10000E+01 volume 0.63348E-03 ppm1 7.931 ppm2 4.855 CV 1 ASSI { 803} (( segid " " and resid 38 and name HD21)) (( segid " " and resid 38 and name HB3 )) 2.600 0.300 0.300 peak 803 spectrum 1 weight 0.10000E+01 volume 0.20538E-02 ppm1 7.932 ppm2 2.896 CV 1 ASSI { 804} (( segid " " and resid 56 and name HN )) (( segid " " and resid 56 and name HA )) 3.000 0.500 0.500 peak 804 spectrum 1 weight 0.10000E+01 volume 0.20156E-02 ppm1 7.827 ppm2 4.026 CV 1 ASSI { 807} (( segid " " and resid 56 and name HN )) (( segid " " and resid 54 and name HB3 )) 4.900 4.900 1.100 peak 807 spectrum 1 weight 0.10000E+01 volume 0.36173E-03 ppm1 7.827 ppm2 1.328 CV 1 ASSI { 808} (( segid " " and resid 56 and name HN )) ( segid " " and resid 56 and name HB% ) 2.500 0.300 0.300 peak 808 spectrum 1 weight 0.10000E+01 volume 0.52530E-02 ppm1 7.827 ppm2 1.202 CV 1 ASSI { 810} (( segid " " and resid 56 and name HN )) ( segid " " and resid 55 and name HB% ) 3.100 0.500 0.500 peak 810 spectrum 1 weight 0.10000E+01 volume 0.19378E-02 ppm1 7.827 ppm2 -0.065 CV 1 ASSI { 811} (( segid " " and resid 22 and name HN )) (( segid " " and resid 22 and name HA )) 3.100 0.500 0.500 peak 811 spectrum 1 weight 0.10000E+01 volume 0.11054E-02 ppm1 7.793 ppm2 5.458 CV 1 ASSI { 812} (( segid " " and resid 22 and name HN )) (( segid " " and resid 21 and name HA )) 3.300 0.500 0.500 peak 812 spectrum 1 weight 0.10000E+01 volume 0.15358E-02 ppm1 7.793 ppm2 4.535 CV 1 ASSI { 813} (( segid " " and resid 22 and name HN )) (( segid " " and resid 22 and name HG2 )) 3.700 0.700 0.700 peak 813 spectrum 1 weight 0.10000E+01 volume 0.15943E-02 ppm1 7.790 ppm2 2.661 CV 1 ASSI { 814} (( segid " " and resid 22 and name HN )) (( segid " " and resid 22 and name HG3 )) 3.300 0.500 0.500 peak 814 spectrum 1 weight 0.10000E+01 volume 0.86093E-03 ppm1 7.792 ppm2 2.543 CV 1 ASSI { 816} (( segid " " and resid 22 and name HN )) ( segid " " and resid 21 and name HB% ) 3.400 0.600 0.600 peak 816 spectrum 1 weight 0.10000E+01 volume 0.13917E-02 ppm1 7.793 ppm2 1.456 CV 1 ASSI { 817} (( segid " " and resid 19 and name HN )) (( segid " " and resid 20 and name HD2 )) 5.100 1.300 0.900 peak 817 spectrum 1 weight 0.10000E+01 volume 0.18903E-03 ppm1 7.778 ppm2 3.875 CV 1 ASSI { 818} (( segid " " and resid 19 and name HN )) (( segid " " and resid 17 and name HG2 )) 3.600 0.700 0.700 peak 818 spectrum 1 weight 0.10000E+01 volume 0.74353E-03 ppm1 7.780 ppm2 2.351 CV 1 OR { 818} (( segid " " and resid 19 and name HN )) (( segid " " and resid 17 and name HG3 )) ASSI { 819} (( segid " " and resid 19 and name HN )) (( segid " " and resid 19 and name HA )) 3.000 0.400 0.400 peak 819 spectrum 1 weight 0.10000E+01 volume 0.17605E-02 ppm1 7.778 ppm2 4.897 CV 1 ASSI { 820} (( segid " " and resid 19 and name HN )) (( segid " " and resid 18 and name HA )) 3.400 0.600 0.600 peak 820 spectrum 1 weight 0.10000E+01 volume 0.10511E-02 ppm1 7.778 ppm2 4.429 CV 1 ASSI { 821} (( segid " " and resid 19 and name HN )) (( segid " " and resid 17 and name HA )) 3.800 0.700 0.700 peak 821 spectrum 1 weight 0.10000E+01 volume 0.12154E-02 ppm1 7.778 ppm2 4.101 CV 1 ASSI { 823} (( segid " " and resid 19 and name HN )) (( segid " " and resid 18 and name HB3 )) 4.100 0.800 0.800 peak 823 spectrum 1 weight 0.10000E+01 volume 0.51609E-03 ppm1 7.778 ppm2 1.916 CV 1 ASSI { 825} (( segid " " and resid 21 and name HN )) (( segid " " and resid 20 and name HD3 )) 3.900 0.700 0.700 peak 825 spectrum 1 weight 0.10000E+01 volume 0.75594E-03 ppm1 7.756 ppm2 3.778 CV 1 ASSI { 826} (( segid " " and resid 19 and name HN )) (( segid " " and resid 18 and name HB2 )) 4.100 0.800 0.800 peak 826 spectrum 1 weight 0.10000E+01 volume 0.45946E-03 ppm1 7.776 ppm2 2.011 CV 1 ASSI { 827} (( segid " " and resid 21 and name HN )) (( segid " " and resid 21 and name HA )) 2.900 0.400 0.400 peak 827 spectrum 1 weight 0.10000E+01 volume 0.27531E-02 ppm1 7.754 ppm2 4.535 CV 1 ASSI { 828} (( segid " " and resid 21 and name HN )) (( segid " " and resid 19 and name HB2 )) 3.500 0.600 0.600 peak 828 spectrum 1 weight 0.10000E+01 volume 0.61968E-03 ppm1 7.755 ppm2 4.130 CV 1 ASSI { 829} (( segid " " and resid 21 and name HN )) (( segid " " and resid 20 and name HD2 )) 3.800 0.700 0.700 peak 829 spectrum 1 weight 0.10000E+01 volume 0.35229E-03 ppm1 7.755 ppm2 3.875 CV 1 ASSI { 830} (( segid " " and resid 21 and name HN )) (( segid " " and resid 19 and name HB3 )) 4.400 1.000 1.000 peak 830 spectrum 1 weight 0.10000E+01 volume 0.35895E-03 ppm1 7.756 ppm2 3.655 CV 1 ASSI { 831} (( segid " " and resid 21 and name HN )) (( segid " " and resid 20 and name HB2 )) 4.300 0.900 0.900 peak 831 spectrum 1 weight 0.10000E+01 volume 0.23585E-03 ppm1 7.754 ppm2 2.083 CV 1 ASSI { 833} (( segid " " and resid 21 and name HN )) ( segid " " and resid 21 and name HB% ) 2.600 0.300 0.300 peak 833 spectrum 1 weight 0.10000E+01 volume 0.41103E-02 ppm1 7.755 ppm2 1.455 CV 1 ASSI { 835} (( segid " " and resid 57 and name HN )) (( segid " " and resid 55 and name HA )) 3.900 0.800 0.800 peak 835 spectrum 1 weight 0.10000E+01 volume 0.42867E-03 ppm1 7.744 ppm2 2.689 CV 1 ASSI { 836} (( segid " " and resid 57 and name HN )) ( segid " " and resid 25 and name HE% ) 4.500 1.000 1.000 peak 836 spectrum 1 weight 0.10000E+01 volume 0.46500E-03 ppm1 7.743 ppm2 2.204 CV 1 ASSI { 837} (( segid " " and resid 57 and name HN )) (( segid " " and resid 54 and name HB3 )) 5.000 5.000 1.000 peak 837 spectrum 1 weight 0.10000E+01 volume 0.36241E-03 ppm1 7.743 ppm2 1.329 CV 1 ASSI { 838} (( segid " " and resid 57 and name HN )) (( segid " " and resid 57 and name HB3 )) 3.300 0.500 0.500 peak 838 spectrum 1 weight 0.10000E+01 volume 0.28355E-02 ppm1 7.742 ppm2 3.048 CV 1 ASSI { 839} (( segid " " and resid 57 and name HN )) ( segid " " and resid 53 and name HG2%) 4.500 1.000 1.000 peak 839 spectrum 1 weight 0.10000E+01 volume 0.31104E-03 ppm1 7.743 ppm2 0.706 CV 1 ASSI { 840} (( segid " " and resid 57 and name HN )) (( segid " " and resid 56 and name HA )) 3.400 0.600 0.600 peak 840 spectrum 1 weight 0.10000E+01 volume 0.81672E-03 ppm1 7.742 ppm2 4.027 CV 1 ASSI { 841} (( segid " " and resid 57 and name HN )) (( segid " " and resid 57 and name HB2 )) 2.900 0.400 0.400 peak 841 spectrum 1 weight 0.10000E+01 volume 0.13006E-02 ppm1 7.744 ppm2 3.392 CV 1 ASSI { 842} (( segid " " and resid 57 and name HN )) ( segid " " and resid 56 and name HB% ) 3.300 0.600 0.600 peak 842 spectrum 1 weight 0.10000E+01 volume 0.14382E-02 ppm1 7.739 ppm2 1.201 CV 1 ASSI { 843} (( segid " " and resid 57 and name HN )) ( segid " " and resid 58 and name HG1%) 3.600 0.700 0.700 peak 843 spectrum 1 weight 0.10000E+01 volume 0.20082E-02 ppm1 7.743 ppm2 0.781 CV 1 ASSI { 845} (( segid " " and resid 57 and name HN )) (( segid " " and resid 54 and name HG2 )) 5.300 5.300 0.700 peak 845 spectrum 1 weight 0.10000E+01 volume 0.18019E-03 ppm1 7.743 ppm2 0.674 CV 1 OR { 845} (( segid " " and resid 57 and name HN )) (( segid " " and resid 54 and name HG3 )) ASSI { 846} (( segid " " and resid 16 and name HN )) (( segid " " and resid 15 and name HA )) 2.300 0.300 0.300 peak 846 spectrum 1 weight 0.10000E+01 volume 0.85356E-02 ppm1 7.677 ppm2 4.726 CV 1 ASSI { 847} (( segid " " and resid 16 and name HN )) (( segid " " and resid 16 and name HA )) 3.100 0.500 0.500 peak 847 spectrum 1 weight 0.10000E+01 volume 0.13379E-02 ppm1 7.677 ppm2 4.566 CV 1 ASSI { 848} (( segid " " and resid 16 and name HN )) (( segid " " and resid 15 and name HB3 )) 4.300 0.900 0.900 peak 848 spectrum 1 weight 0.10000E+01 volume 0.29686E-03 ppm1 7.677 ppm2 2.883 CV 1 ASSI { 849} (( segid " " and resid 16 and name HN )) (( segid " " and resid 16 and name HG2 )) 5.100 1.300 0.900 peak 849 spectrum 1 weight 0.10000E+01 volume 0.23623E-03 ppm1 7.677 ppm2 2.298 CV 1 ASSI { 850} (( segid " " and resid 16 and name HN )) (( segid " " and resid 16 and name HB2 )) 2.600 0.300 0.300 peak 850 spectrum 1 weight 0.10000E+01 volume 0.44851E-02 ppm1 7.677 ppm2 1.806 CV 1 OR { 850} (( segid " " and resid 16 and name HN )) (( segid " " and resid 16 and name HB3 )) ASSI { 851} (( segid " " and resid 16 and name HN )) (( segid " " and resid 15 and name HB2 )) 4.300 0.900 0.900 peak 851 spectrum 1 weight 0.10000E+01 volume 0.53773E-03 ppm1 7.677 ppm2 3.074 CV 1 ASSI { 852} (( segid " " and resid 16 and name HN )) (( segid " " and resid 16 and name HG3 )) 5.000 1.200 1.000 peak 852 spectrum 1 weight 0.10000E+01 volume 0.21836E-03 ppm1 7.676 ppm2 2.254 CV 1 ASSI { 853} (( segid " " and resid 35 and name HN )) (( segid " " and resid 44 and name HA )) 5.000 1.300 1.000 peak 853 spectrum 1 weight 0.10000E+01 volume 0.24346E-03 ppm1 7.647 ppm2 5.412 CV 1 ASSI { 855} (( segid " " and resid 35 and name HN )) (( segid " " and resid 34 and name HB2 )) 3.000 0.500 0.500 peak 855 spectrum 1 weight 0.10000E+01 volume 0.12559E-02 ppm1 7.647 ppm2 1.446 CV 1 ASSI { 856} (( segid " " and resid 35 and name HN )) (( segid " " and resid 43 and name HB3 )) 3.200 0.500 0.500 peak 856 spectrum 1 weight 0.10000E+01 volume 0.67308E-03 ppm1 7.648 ppm2 1.285 CV 1 ASSI { 857} (( segid " " and resid 35 and name HN )) (( segid " " and resid 34 and name HB3 )) 3.400 0.600 0.600 peak 857 spectrum 1 weight 0.10000E+01 volume 0.18880E-02 ppm1 7.646 ppm2 1.202 CV 1 ASSI { 859} (( segid " " and resid 35 and name HN )) ( segid " " and resid 33 and name HD2%) 2.800 2.800 3.200 peak 859 spectrum 1 weight 0.10000E+01 volume 0.19967E-02 ppm1 7.646 ppm2 0.713 CV 1 ASSI { 861} (( segid " " and resid 35 and name HN )) (( segid " " and resid 34 and name HA )) 3.200 0.500 0.500 peak 861 spectrum 1 weight 0.10000E+01 volume 0.15975E-02 ppm1 7.645 ppm2 4.543 CV 1 ASSI { 862} (( segid " " and resid 35 and name HN )) (( segid " " and resid 33 and name HA )) 4.800 1.100 1.100 peak 862 spectrum 1 weight 0.10000E+01 volume 0.63626E-03 ppm1 7.648 ppm2 4.412 CV 1 ASSI { 864} (( segid " " and resid 35 and name HN )) (( segid " " and resid 43 and name HB2 )) 3.600 0.700 0.700 peak 864 spectrum 1 weight 0.10000E+01 volume 0.16017E-02 ppm1 7.646 ppm2 1.622 CV 1 ASSI { 865} (( segid " " and resid 35 and name HN )) (( segid " " and resid 43 and name HD2 )) 4.600 1.000 1.000 peak 865 spectrum 1 weight 0.10000E+01 volume 0.45753E-03 ppm1 7.647 ppm2 1.333 CV 1 OR { 865} (( segid " " and resid 35 and name HN )) (( segid " " and resid 43 and name HD3 )) ASSI { 866} (( segid " " and resid 47 and name HD21)) (( segid " " and resid 47 and name HA )) 5.800 1.700 0.200 peak 866 spectrum 1 weight 0.10000E+01 volume 0.10133E-03 ppm1 7.639 ppm2 4.345 CV 1 ASSI { 867} (( segid " " and resid 47 and name HD21)) (( segid " " and resid 47 and name HB2 )) 4.900 4.900 1.100 peak 867 spectrum 1 weight 0.10000E+01 volume 0.37278E-03 ppm1 7.639 ppm2 3.064 CV 1 ASSI { 868} (( segid " " and resid 47 and name HD21)) ( segid " " and resid 46 and name HG1%) 3.700 3.700 2.300 peak 868 spectrum 1 weight 0.10000E+01 volume 0.44980E-03 ppm1 7.640 ppm2 1.052 CV 1 ASSI { 869} (( segid " " and resid 47 and name HD21)) (( segid " " and resid 47 and name HB3 )) 2.900 2.900 3.100 peak 869 spectrum 1 weight 0.10000E+01 volume 0.13443E-02 ppm1 7.639 ppm2 2.878 CV 1 ASSI { 871} (( segid " " and resid 24 and name HN )) (( segid " " and resid 17 and name HG3 )) 4.900 1.200 1.100 peak 871 spectrum 1 weight 0.10000E+01 volume 0.14917E-03 ppm1 7.606 ppm2 2.360 CV 1 OR { 871} (( segid " " and resid 24 and name HN )) (( segid " " and resid 17 and name HG2 )) ASSI { 872} (( segid " " and resid 24 and name HN )) (( segid " " and resid 24 and name HA )) 3.000 0.500 0.500 peak 872 spectrum 1 weight 0.10000E+01 volume 0.13655E-02 ppm1 7.608 ppm2 5.033 CV 1 ASSI { 873} (( segid " " and resid 24 and name HN )) (( segid " " and resid 17 and name HB2 )) 5.400 1.500 0.600 peak 873 spectrum 1 weight 0.10000E+01 volume 0.17016E-03 ppm1 7.609 ppm2 2.249 CV 1 ASSI { 874} (( segid " " and resid 24 and name HN )) (( segid " " and resid 17 and name HB3 )) 3.500 0.600 0.600 peak 874 spectrum 1 weight 0.10000E+01 volume 0.56765E-03 ppm1 7.608 ppm2 1.847 CV 1 ASSI { 875} (( segid " " and resid 24 and name HN )) (( segid " " and resid 23 and name HA )) 2.300 0.300 0.300 peak 875 spectrum 1 weight 0.10000E+01 volume 0.66801E-02 ppm1 7.607 ppm2 4.550 CV 1 ASSI { 876} (( segid " " and resid 24 and name HN )) (( segid " " and resid 24 and name HB )) 2.500 0.300 0.300 peak 876 spectrum 1 weight 0.10000E+01 volume 0.42175E-02 ppm1 7.607 ppm2 4.016 CV 1 ASSI { 877} (( segid " " and resid 24 and name HN )) (( segid " " and resid 23 and name HB )) 3.600 0.700 0.700 peak 877 spectrum 1 weight 0.10000E+01 volume 0.76193E-03 ppm1 7.607 ppm2 1.745 CV 1 ASSI { 878} (( segid " " and resid 24 and name HN )) ( segid " " and resid 23 and name HG1%) 3.600 0.600 0.600 peak 878 spectrum 1 weight 0.10000E+01 volume 0.15451E-02 ppm1 7.608 ppm2 0.705 CV 1 ASSI { 879} (( segid " " and resid 24 and name HN )) ( segid " " and resid 23 and name HG2%) 3.500 3.500 2.500 peak 879 spectrum 1 weight 0.10000E+01 volume 0.71866E-03 ppm1 7.607 ppm2 0.630 CV 1 ASSI { 880} (( segid " " and resid 24 and name HN )) ( segid " " and resid 24 and name HG2%) 3.700 0.700 0.700 peak 880 spectrum 1 weight 0.10000E+01 volume 0.14410E-02 ppm1 7.604 ppm2 1.337 CV 1 ASSI { 882} ( segid " " and resid 43 and name HZ% ) (( segid " " and resid 43 and name HE2 )) 3.500 3.500 2.500 peak 882 spectrum 1 weight 0.10000E+01 volume 0.68413E-03 ppm1 7.596 ppm2 2.584 CV 1 ASSI { 883} ( segid " " and resid 43 and name HZ% ) (( segid " " and resid 43 and name HE3 )) 3.500 3.500 2.500 peak 883 spectrum 1 weight 0.10000E+01 volume 0.67447E-03 ppm1 7.594 ppm2 2.526 CV 1 ASSI { 885} (( segid " " and resid 42 and name HD1 )) (( segid " " and resid 41 and name HA )) 4.600 1.100 1.100 peak 885 spectrum 1 weight 0.10000E+01 volume 0.21670E-03 ppm1 7.559 ppm2 5.086 CV 1 ASSI { 886} (( segid " " and resid 42 and name HD1 )) (( segid " " and resid 39 and name HA )) 4.300 0.900 0.900 peak 886 spectrum 1 weight 0.10000E+01 volume 0.32232E-03 ppm1 7.559 ppm2 4.260 CV 1 ASSI { 887} (( segid " " and resid 42 and name HD1 )) (( segid " " and resid 36 and name HA )) 3.000 0.400 0.400 peak 887 spectrum 1 weight 0.10000E+01 volume 0.20077E-02 ppm1 7.559 ppm2 4.007 CV 1 ASSI { 888} (( segid " " and resid 42 and name HD1 )) (( segid " " and resid 38 and name HB2 )) 5.000 1.300 1.000 peak 888 spectrum 1 weight 0.10000E+01 volume 0.35450E-03 ppm1 7.559 ppm2 3.765 CV 1 ASSI { 889} (( segid " " and resid 42 and name HD1 )) (( segid " " and resid 42 and name HB2 )) 3.800 0.700 0.700 peak 889 spectrum 1 weight 0.10000E+01 volume 0.60265E-03 ppm1 7.559 ppm2 3.007 CV 1 ASSI { 890} (( segid " " and resid 42 and name HD1 )) (( segid " " and resid 38 and name HB3 )) 3.200 3.200 2.800 peak 890 spectrum 1 weight 0.10000E+01 volume 0.95668E-03 ppm1 7.559 ppm2 2.884 CV 1 ASSI { 891} (( segid " " and resid 42 and name HD1 )) (( segid " " and resid 42 and name HB3 )) 3.800 0.700 0.700 peak 891 spectrum 1 weight 0.10000E+01 volume 0.74996E-03 ppm1 7.559 ppm2 2.827 CV 1 ASSI { 892} ( segid " " and resid 52 and name HE% ) (( segid " " and resid 41 and name HB3 )) 3.600 0.600 0.600 peak 892 spectrum 1 weight 0.10000E+01 volume 0.13466E-02 ppm1 7.435 ppm2 2.720 CV 1 ASSI { 893} (( segid " " and resid 42 and name HD1 )) (( segid " " and resid 36 and name HB3 )) 4.500 1.000 1.000 peak 893 spectrum 1 weight 0.10000E+01 volume 0.43452E-03 ppm1 7.557 ppm2 2.068 CV 1 ASSI { 894} (( segid " " and resid 42 and name HD1 )) ( segid " " and resid 58 and name HG2%) 5.500 1.500 0.500 peak 894 spectrum 1 weight 0.10000E+01 volume 0.91616E-04 ppm1 7.558 ppm2 0.780 CV 1 ASSI { 895} (( segid " " and resid 42 and name HD1 )) ( segid " " and resid 33 and name HD2%) 4.500 1.000 1.000 peak 895 spectrum 1 weight 0.10000E+01 volume 0.28296E-03 ppm1 7.559 ppm2 0.712 CV 1 ASSI { 896} (( segid " " and resid 42 and name HD1 )) ( segid " " and resid 33 and name HD1%) 5.600 1.600 0.400 peak 896 spectrum 1 weight 0.10000E+01 volume 0.89407E-04 ppm1 7.558 ppm2 0.397 CV 1 ASSI { 897} (( segid " " and resid 42 and name HD1 )) ( segid " " and resid 55 and name HB% ) 3.000 0.400 0.400 peak 897 spectrum 1 weight 0.10000E+01 volume 0.19787E-02 ppm1 7.559 ppm2 -0.066 CV 1 ASSI { 899} (( segid " " and resid 42 and name HZ2 )) ( segid " " and resid 55 and name HB% ) 3.400 0.600 0.600 peak 899 spectrum 1 weight 0.10000E+01 volume 0.98016E-03 ppm1 7.548 ppm2 -0.067 CV 1 ASSI { 900} (( segid " " and resid 16 and name HE21)) (( segid " " and resid 16 and name HG3 )) 3.600 0.700 0.700 peak 900 spectrum 1 weight 0.10000E+01 volume 0.32769E-03 ppm1 7.499 ppm2 2.250 CV 1 ASSI { 901} (( segid " " and resid 55 and name HN )) (( segid " " and resid 41 and name HA )) 3.100 0.500 0.500 peak 901 spectrum 1 weight 0.10000E+01 volume 0.16500E-02 ppm1 7.466 ppm2 5.085 CV 1 ASSI { 904} (( segid " " and resid 55 and name HN )) (( segid " " and resid 54 and name HB3 )) 4.300 0.900 0.900 peak 904 spectrum 1 weight 0.10000E+01 volume 0.74582E-03 ppm1 7.466 ppm2 1.328 CV 1 ASSI { 905} (( segid " " and resid 58 and name HN )) ( segid " " and resid 56 and name HB% ) 2.700 2.700 3.300 peak 905 spectrum 1 weight 0.10000E+01 volume 0.67631E-03 ppm1 7.452 ppm2 1.203 CV 1 ASSI { 906} (( segid " " and resid 55 and name HN )) ( segid " " and resid 55 and name HB% ) 2.500 0.300 0.300 peak 906 spectrum 1 weight 0.10000E+01 volume 0.53542E-02 ppm1 7.466 ppm2 -0.065 CV 1 ASSI { 907} (( segid " " and resid 58 and name HN )) (( segid " " and resid 57 and name HB3 )) 3.900 0.800 0.800 peak 907 spectrum 1 weight 0.10000E+01 volume 0.51978E-03 ppm1 7.448 ppm2 3.048 CV 1 ASSI { 908} ( segid " " and resid 27 and name HZ% ) (( segid " " and resid 27 and name HE3 )) 3.400 3.400 2.600 peak 908 spectrum 1 weight 0.10000E+01 volume 0.88992E-03 ppm1 7.455 ppm2 2.945 CV 1 OR { 908} ( segid " " and resid 27 and name HZ% ) (( segid " " and resid 27 and name HE2 )) ASSI { 910} (( segid " " and resid 23 and name HN )) (( segid " " and resid 22 and name HA )) 2.600 0.300 0.300 peak 910 spectrum 1 weight 0.10000E+01 volume 0.34157E-02 ppm1 7.448 ppm2 5.458 CV 1 ASSI { 911} (( segid " " and resid 58 and name HN )) (( segid " " and resid 57 and name HA )) 2.400 2.400 3.600 peak 911 spectrum 1 weight 0.10000E+01 volume 0.10313E-01 ppm1 7.453 ppm2 4.776 CV 1 ASSI { 912} (( segid " " and resid 23 and name HN )) (( segid " " and resid 23 and name HA )) 3.000 0.400 0.400 peak 912 spectrum 1 weight 0.10000E+01 volume 0.16473E-02 ppm1 7.448 ppm2 4.549 CV 1 ASSI { 913} (( segid " " and resid 23 and name HN )) (( segid " " and resid 17 and name HA )) 5.100 1.300 0.900 peak 913 spectrum 1 weight 0.10000E+01 volume 0.20676E-03 ppm1 7.449 ppm2 4.099 CV 1 ASSI { 914} (( segid " " and resid 58 and name HN )) (( segid " " and resid 56 and name HA )) 4.200 0.900 0.900 peak 914 spectrum 1 weight 0.10000E+01 volume 0.67584E-03 ppm1 7.448 ppm2 4.024 CV 1 ASSI { 915} (( segid " " and resid 23 and name HN )) (( segid " " and resid 51 and name HA2 )) 4.300 0.900 0.900 peak 915 spectrum 1 weight 0.10000E+01 volume 0.50643E-03 ppm1 7.447 ppm2 3.921 CV 1 OR { 915} (( segid " " and resid 23 and name HN )) (( segid " " and resid 51 and name HA1 )) ASSI { 917} (( segid " " and resid 23 and name HN )) (( segid " " and resid 22 and name HB2 )) 2.800 2.800 3.200 peak 917 spectrum 1 weight 0.10000E+01 volume 0.19060E-02 ppm1 7.448 ppm2 2.274 CV 1 OR { 917} (( segid " " and resid 23 and name HN )) (( segid " " and resid 22 and name HB3 )) ASSI { 918} (( segid " " and resid 58 and name HN )) ( segid " " and resid 25 and name HE% ) 4.400 1.000 1.000 peak 918 spectrum 1 weight 0.10000E+01 volume 0.28968E-03 ppm1 7.449 ppm2 2.208 CV 1 ASSI { 919} (( segid " " and resid 58 and name HN )) (( segid " " and resid 58 and name HB )) 4.100 0.900 0.900 peak 919 spectrum 1 weight 0.10000E+01 volume 0.47557E-03 ppm1 7.448 ppm2 1.916 CV 1 ASSI { 920} (( segid " " and resid 23 and name HN )) (( segid " " and resid 23 and name HB )) 3.500 0.600 0.600 peak 920 spectrum 1 weight 0.10000E+01 volume 0.10382E-02 ppm1 7.448 ppm2 1.746 CV 1 ASSI { 921} ( segid " " and resid 27 and name HZ% ) (( segid " " and resid 27 and name HG3 )) 3.900 0.800 0.800 peak 921 spectrum 1 weight 0.10000E+01 volume 0.14700E-02 ppm1 7.449 ppm2 1.129 CV 1 OR { 921} ( segid " " and resid 27 and name HZ% ) (( segid " " and resid 27 and name HG2 )) ASSI { 922} (( segid " " and resid 58 and name HN )) ( segid " " and resid 58 and name HG1%) 2.400 0.300 0.300 peak 922 spectrum 1 weight 0.10000E+01 volume 0.65329E-02 ppm1 7.448 ppm2 0.777 CV 1 ASSI { 923} (( segid " " and resid 23 and name HN )) ( segid " " and resid 23 and name HG1%) 3.500 3.500 2.500 peak 923 spectrum 1 weight 0.10000E+01 volume 0.64959E-03 ppm1 7.448 ppm2 0.706 CV 1 ASSI { 924} (( segid " " and resid 23 and name HN )) ( segid " " and resid 23 and name HG2%) 3.100 0.500 0.500 peak 924 spectrum 1 weight 0.10000E+01 volume 0.14498E-02 ppm1 7.448 ppm2 0.630 CV 1 ASSI { 925} ( segid " " and resid 52 and name HE% ) (( segid " " and resid 52 and name HA )) 3.100 3.100 2.900 peak 925 spectrum 1 weight 0.10000E+01 volume 0.26195E-03 ppm1 7.437 ppm2 5.657 CV 1 ASSI { 926} ( segid " " and resid 52 and name HE% ) (( segid " " and resid 41 and name HB2 )) 3.900 0.800 0.800 peak 926 spectrum 1 weight 0.10000E+01 volume 0.46222E-03 ppm1 7.435 ppm2 2.889 CV 1 ASSI { 927} (( segid " " and resid 23 and name HN )) (( segid " " and resid 22 and name HG3 )) 4.500 1.000 1.000 peak 927 spectrum 1 weight 0.10000E+01 volume 0.67678E-03 ppm1 7.444 ppm2 2.541 CV 1 ASSI { 929} (( segid " " and resid 55 and name HN )) (( segid " " and resid 40 and name HA )) 3.500 0.600 0.600 peak 929 spectrum 1 weight 0.10000E+01 volume 0.86093E-03 ppm1 7.464 ppm2 4.571 CV 1 ASSI { 930} ( segid " " and resid 52 and name HE% ) (( segid " " and resid 52 and name HB2 )) 5.000 1.300 1.000 peak 930 spectrum 1 weight 0.10000E+01 volume 0.22062E-03 ppm1 7.437 ppm2 3.193 CV 1 ASSI { 932} ( segid " " and resid 52 and name HE% ) (( segid " " and resid 43 and name HE2 )) 2.800 2.800 3.200 peak 932 spectrum 1 weight 0.10000E+01 volume 0.47835E-03 ppm1 7.433 ppm2 2.588 CV 1 ASSI { 934} ( segid " " and resid 52 and name HE% ) (( segid " " and resid 43 and name HD2 )) 3.100 0.500 0.500 peak 934 spectrum 1 weight 0.10000E+01 volume 0.10773E-02 ppm1 7.434 ppm2 1.331 CV 1 ASSI { 935} ( segid " " and resid 52 and name HE% ) (( segid " " and resid 43 and name HB3 )) 2.400 2.400 3.600 peak 935 spectrum 1 weight 0.10000E+01 volume 0.13388E-02 ppm1 7.434 ppm2 1.285 CV 1 ASSI { 936} ( segid " " and resid 52 and name HE% ) (( segid " " and resid 43 and name HG3 )) 4.000 0.800 0.800 peak 936 spectrum 1 weight 0.10000E+01 volume 0.22122E-03 ppm1 7.434 ppm2 0.416 CV 1 ASSI { 937} (( segid " " and resid 52 and name HZ )) (( segid " " and resid 41 and name HB3 )) 3.200 3.200 2.800 peak 937 spectrum 1 weight 0.10000E+01 volume 0.22444E-03 ppm1 7.383 ppm2 2.707 CV 1 ASSI { 938} (( segid " " and resid 52 and name HZ )) (( segid " " and resid 43 and name HE2 )) 3.300 3.300 2.700 peak 938 spectrum 1 weight 0.10000E+01 volume 0.17674E-03 ppm1 7.382 ppm2 2.586 CV 1 ASSI { 939} (( segid " " and resid 52 and name HZ )) (( segid " " and resid 43 and name HD2 )) 3.300 0.500 0.500 peak 939 spectrum 1 weight 0.10000E+01 volume 0.81994E-03 ppm1 7.382 ppm2 1.332 CV 1 ASSI { 941} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 24 and name HA )) 3.300 0.600 0.600 peak 941 spectrum 1 weight 0.10000E+01 volume 0.82962E-03 ppm1 7.349 ppm2 5.033 CV 1 ASSI { 942} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 15 and name HA )) 2.600 0.300 0.300 peak 942 spectrum 1 weight 0.10000E+01 volume 0.36496E-02 ppm1 7.349 ppm2 4.726 CV 1 ASSI { 943} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 15 and name HB2 )) 2.600 0.300 0.300 peak 943 spectrum 1 weight 0.10000E+01 volume 0.42048E-02 ppm1 7.349 ppm2 3.076 CV 1 ASSI { 944} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 15 and name HB3 )) 2.300 0.300 0.300 peak 944 spectrum 1 weight 0.10000E+01 volume 0.47051E-02 ppm1 7.349 ppm2 2.880 CV 1 ASSI { 945} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 22 and name HG2 )) 4.600 1.000 1.000 peak 945 spectrum 1 weight 0.10000E+01 volume 0.31945E-03 ppm1 7.349 ppm2 2.663 CV 1 ASSI { 946} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 25 and name HG3 )) 5.400 1.400 0.600 peak 946 spectrum 1 weight 0.10000E+01 volume 0.30009E-03 ppm1 7.349 ppm2 2.595 CV 1 ASSI { 947} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 17 and name HB2 )) 4.600 1.000 1.000 peak 947 spectrum 1 weight 0.10000E+01 volume 0.33950E-03 ppm1 7.349 ppm2 2.259 CV 1 ASSI { 948} ( segid " " and resid 15 and name HD% ) ( segid " " and resid 25 and name HE% ) 3.600 0.600 0.600 peak 948 spectrum 1 weight 0.10000E+01 volume 0.12730E-02 ppm1 7.349 ppm2 2.204 CV 1 ASSI { 949} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 53 and name HB )) 3.800 0.700 0.700 peak 949 spectrum 1 weight 0.10000E+01 volume 0.49906E-03 ppm1 7.349 ppm2 1.790 CV 1 ASSI { 950} ( segid " " and resid 15 and name HD% ) ( segid " " and resid 53 and name HG1%) 2.800 0.400 0.400 peak 950 spectrum 1 weight 0.10000E+01 volume 0.20423E-02 ppm1 7.349 ppm2 1.129 CV 1 ASSI { 951} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 53 and name HA )) 3.600 0.700 0.700 peak 951 spectrum 1 weight 0.10000E+01 volume 0.68919E-03 ppm1 7.349 ppm2 4.794 CV 1 ASSI { 952} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 16 and name HA )) 4.500 1.000 1.000 peak 952 spectrum 1 weight 0.10000E+01 volume 0.19226E-03 ppm1 7.350 ppm2 4.562 CV 1 ASSI { 953} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 17 and name HA )) 3.900 0.800 0.800 peak 953 spectrum 1 weight 0.10000E+01 volume 0.35850E-03 ppm1 7.350 ppm2 4.098 CV 1 ASSI { 954} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 25 and name HG2 )) 4.000 0.800 0.800 peak 954 spectrum 1 weight 0.10000E+01 volume 0.62705E-03 ppm1 7.349 ppm2 2.743 CV 1 ASSI { 955} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 54 and name HD3 )) 4.000 0.800 0.800 peak 955 spectrum 1 weight 0.10000E+01 volume 0.42267E-03 ppm1 7.349 ppm2 2.467 CV 1 ASSI { 956} ( segid " " and resid 15 and name HD% ) ( segid " " and resid 24 and name HG2%) 4.900 1.200 1.100 peak 956 spectrum 1 weight 0.10000E+01 volume 0.17881E-03 ppm1 7.348 ppm2 1.335 CV 1 ASSI { 957} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 54 and name HG3 )) 3.400 0.600 0.600 peak 957 spectrum 1 weight 0.10000E+01 volume 0.79139E-03 ppm1 7.349 ppm2 0.676 CV 1 OR { 957} ( segid " " and resid 15 and name HD% ) (( segid " " and resid 54 and name HG2 )) ASSI { 958} ( segid " " and resid 15 and name HD% ) ( segid " " and resid 53 and name HG2%) 4.200 0.900 0.900 peak 958 spectrum 1 weight 0.10000E+01 volume 0.66618E-03 ppm1 7.349 ppm2 0.702 CV 1 ASSI { 959} (( segid " " and resid 38 and name HD22)) (( segid " " and resid 38 and name HA )) 4.600 1.000 1.000 peak 959 spectrum 1 weight 0.10000E+01 volume 0.27189E-03 ppm1 7.279 ppm2 4.855 CV 1 ASSI { 960} (( segid " " and resid 38 and name HD22)) (( segid " " and resid 38 and name HB2 )) 4.800 1.100 1.100 peak 960 spectrum 1 weight 0.10000E+01 volume 0.32590E-03 ppm1 7.278 ppm2 3.764 CV 1 ASSI { 962} (( segid " " and resid 38 and name HD22)) (( segid " " and resid 41 and name HB3 )) 5.900 1.700 0.100 peak 962 spectrum 1 weight 0.10000E+01 volume 0.25220E-03 ppm1 7.278 ppm2 2.715 CV 1 ASSI { 963} (( segid " " and resid 41 and name HH2 )) (( segid " " and resid 54 and name HD3 )) 5.400 5.400 0.600 peak 963 spectrum 1 weight 0.10000E+01 volume 0.16813E-03 ppm1 7.223 ppm2 2.471 CV 1 ASSI { 968} (( segid " " and resid 35 and name HD22)) (( segid " " and resid 35 and name HA )) 4.300 0.900 0.900 peak 968 spectrum 1 weight 0.10000E+01 volume 0.46775E-03 ppm1 7.214 ppm2 4.747 CV 1 ASSI { 969} (( segid " " and resid 42 and name HH2 )) (( segid " " and resid 36 and name HB3 )) 4.700 1.100 1.100 peak 969 spectrum 1 weight 0.10000E+01 volume 0.23835E-03 ppm1 7.220 ppm2 2.063 CV 1 ASSI { 970} (( segid " " and resid 49 and name HE )) (( segid " " and resid 49 and name HB3 )) 3.600 0.600 0.600 peak 970 spectrum 1 weight 0.10000E+01 volume 0.74490E-03 ppm1 7.222 ppm2 1.902 CV 1 OR { 970} (( segid " " and resid 49 and name HE )) (( segid " " and resid 49 and name HB2 )) ASSI { 971} (( segid " " and resid 49 and name HE )) (( segid " " and resid 49 and name HG2 )) 2.700 0.400 0.400 peak 971 spectrum 1 weight 0.10000E+01 volume 0.24535E-02 ppm1 7.221 ppm2 1.748 CV 1 ASSI { 972} (( segid " " and resid 42 and name HH2 )) (( segid " " and resid 60 and name HD3 )) 3.200 0.500 0.500 peak 972 spectrum 1 weight 0.10000E+01 volume 0.10446E-02 ppm1 7.222 ppm2 1.680 CV 1 ASSI { 973} (( segid " " and resid 42 and name HH2 )) (( segid " " and resid 60 and name HG2 )) 4.200 4.200 1.800 peak 973 spectrum 1 weight 0.10000E+01 volume 0.28369E-03 ppm1 7.221 ppm2 1.392 CV 1 OR { 973} (( segid " " and resid 42 and name HH2 )) (( segid " " and resid 60 and name HG3 )) ASSI { 974} (( segid " " and resid 42 and name HH2 )) ( segid " " and resid 58 and name HG2%) 3.600 0.700 0.700 peak 974 spectrum 1 weight 0.10000E+01 volume 0.13678E-02 ppm1 7.222 ppm2 0.773 CV 1 OR { 974} (( segid " " and resid 42 and name HH2 )) ( segid " " and resid 58 and name HG1%) ASSI { 975} (( segid " " and resid 50 and name HE21)) ( segid " " and resid 34 and name HD1%) 3.800 0.700 0.700 peak 975 spectrum 1 weight 0.10000E+01 volume 0.39699E-03 ppm1 7.201 ppm2 0.709 CV 1 ASSI { 976} (( segid " " and resid 42 and name HH2 )) ( segid " " and resid 55 and name HB% ) 4.400 1.000 1.000 peak 976 spectrum 1 weight 0.10000E+01 volume 0.23323E-03 ppm1 7.221 ppm2 -0.065 CV 1 ASSI { 977} (( segid " " and resid 35 and name HD22)) (( segid " " and resid 35 and name HB2 )) 3.400 0.600 0.600 peak 977 spectrum 1 weight 0.10000E+01 volume 0.21063E-02 ppm1 7.215 ppm2 2.832 CV 1 ASSI { 978} (( segid " " and resid 35 and name HD22)) ( segid " " and resid 37 and name HG2%) 3.700 0.700 0.700 peak 978 spectrum 1 weight 0.10000E+01 volume 0.65282E-03 ppm1 7.215 ppm2 1.326 CV 1 ASSI { 979} (( segid " " and resid 41 and name HH2 )) (( segid " " and resid 53 and name HA )) 5.100 1.300 0.900 peak 979 spectrum 1 weight 0.10000E+01 volume 0.35316E-03 ppm1 7.223 ppm2 4.795 CV 1 ASSI { 980} (( segid " " and resid 50 and name HE21)) (( segid " " and resid 50 and name HB2 )) 4.200 0.900 0.900 peak 980 spectrum 1 weight 0.10000E+01 volume 0.34765E-03 ppm1 7.203 ppm2 1.865 CV 1 ASSI { 981} (( segid " " and resid 50 and name HE21)) (( segid " " and resid 50 and name HG2 )) 3.100 3.100 2.900 peak 981 spectrum 1 weight 0.10000E+01 volume 0.11017E-02 ppm1 7.203 ppm2 2.240 CV 1 ASSI { 982} (( segid " " and resid 50 and name HE21)) (( segid " " and resid 50 and name HG3 )) 3.300 0.500 0.500 peak 982 spectrum 1 weight 0.10000E+01 volume 0.98568E-03 ppm1 7.202 ppm2 2.121 CV 1 ASSI { 984} ( segid " " and resid 52 and name HD% ) (( segid " " and resid 42 and name HA )) 3.700 0.700 0.700 peak 984 spectrum 1 weight 0.10000E+01 volume 0.36913E-03 ppm1 7.166 ppm2 5.566 CV 1 ASSI { 985} ( segid " " and resid 52 and name HD% ) (( segid " " and resid 22 and name HA )) 4.600 1.100 1.100 peak 985 spectrum 1 weight 0.10000E+01 volume 0.30435E-03 ppm1 7.165 ppm2 5.460 CV 1 ASSI { 986} ( segid " " and resid 52 and name HD% ) (( segid " " and resid 41 and name HA )) 4.600 1.100 1.100 peak 986 spectrum 1 weight 0.10000E+01 volume 0.28318E-03 ppm1 7.165 ppm2 5.085 CV 1 ASSI { 987} ( segid " " and resid 52 and name HD% ) (( segid " " and resid 43 and name HA )) 3.200 0.500 0.500 peak 987 spectrum 1 weight 0.10000E+01 volume 0.11735E-02 ppm1 7.165 ppm2 4.530 CV 1 ASSI { 988} ( segid " " and resid 52 and name HD% ) (( segid " " and resid 51 and name HA1 )) 3.600 0.600 0.600 peak 988 spectrum 1 weight 0.10000E+01 volume 0.64316E-03 ppm1 7.165 ppm2 3.915 CV 1 OR { 988} ( segid " " and resid 52 and name HD% ) (( segid " " and resid 51 and name HA2 )) ASSI { 990} ( segid " " and resid 52 and name HD% ) (( segid " " and resid 41 and name HB2 )) 3.500 0.600 0.600 peak 990 spectrum 1 weight 0.10000E+01 volume 0.22789E-02 ppm1 7.165 ppm2 2.887 CV 1 ASSI { 991} ( segid " " and resid 52 and name HD% ) (( segid " " and resid 52 and name HB3 )) 2.500 0.300 0.300 peak 991 spectrum 1 weight 0.10000E+01 volume 0.43916E-02 ppm1 7.165 ppm2 2.722 CV 1 ASSI { 992} ( segid " " and resid 52 and name HD% ) (( segid " " and resid 22 and name HG3 )) 3.400 3.400 2.600 peak 992 spectrum 1 weight 0.10000E+01 volume 0.17292E-03 ppm1 7.165 ppm2 2.538 CV 1 ASSI { 993} ( segid " " and resid 52 and name HD% ) ( segid " " and resid 21 and name HB% ) 2.800 0.400 0.400 peak 993 spectrum 1 weight 0.10000E+01 volume 0.22167E-02 ppm1 7.165 ppm2 1.455 CV 1 ASSI { 994} ( segid " " and resid 52 and name HD% ) (( segid " " and resid 43 and name HD2 )) 3.900 0.800 0.800 peak 994 spectrum 1 weight 0.10000E+01 volume 0.33153E-03 ppm1 7.165 ppm2 1.328 CV 1 ASSI { 996} ( segid " " and resid 52 and name HD% ) ( segid " " and resid 53 and name HG2%) 4.600 1.100 1.100 peak 996 spectrum 1 weight 0.10000E+01 volume 0.25851E-03 ppm1 7.166 ppm2 0.707 CV 1 ASSI { 997} ( segid " " and resid 52 and name HD% ) (( segid " " and resid 43 and name HG3 )) 3.800 0.700 0.700 peak 997 spectrum 1 weight 0.10000E+01 volume 0.27467E-03 ppm1 7.166 ppm2 0.412 CV 1 ASSI { 998} (( segid " " and resid 42 and name HE3 )) (( segid " " and resid 42 and name HB2 )) 2.800 0.400 0.400 peak 998 spectrum 1 weight 0.10000E+01 volume 0.31646E-02 ppm1 7.105 ppm2 3.013 CV 1 ASSI { 999} (( segid " " and resid 42 and name HE3 )) (( segid " " and resid 42 and name HB3 )) 2.900 0.400 0.400 peak 999 spectrum 1 weight 0.10000E+01 volume 0.20773E-02 ppm1 7.105 ppm2 2.825 CV 1 ASSI { 1000} (( segid " " and resid 42 and name HE3 )) (( segid " " and resid 58 and name HB )) 4.900 1.200 1.100 peak 1000 spectrum 1 weight 0.10000E+01 volume 0.23415E-03 ppm1 7.105 ppm2 1.914 CV 1 ASSI { 1001} (( segid " " and resid 42 and name HE3 )) ( segid " " and resid 9 and name HG1%) 2.900 0.400 0.400 peak 1001 spectrum 1 weight 0.10000E+01 volume 0.19861E-02 ppm1 7.106 ppm2 1.051 CV 1 ASSI { 1002} (( segid " " and resid 42 and name HE3 )) ( segid " " and resid 44 and name HG1%) 3.500 0.600 0.600 peak 1002 spectrum 1 weight 0.10000E+01 volume 0.83469E-03 ppm1 7.105 ppm2 0.868 CV 1 ASSI { 1003} (( segid " " and resid 42 and name HE3 )) ( segid " " and resid 9 and name HG2%) 3.200 0.500 0.500 peak 1003 spectrum 1 weight 0.10000E+01 volume 0.14778E-02 ppm1 7.105 ppm2 0.821 CV 1 ASSI { 1004} (( segid " " and resid 42 and name HE3 )) ( segid " " and resid 58 and name HG2%) 2.400 0.300 0.300 peak 1004 spectrum 1 weight 0.10000E+01 volume 0.64639E-02 ppm1 7.105 ppm2 0.776 CV 1 ASSI { 1005} (( segid " " and resid 42 and name HE3 )) ( segid " " and resid 33 and name HD2%) 2.500 0.300 0.300 peak 1005 spectrum 1 weight 0.10000E+01 volume 0.47741E-02 ppm1 7.105 ppm2 0.713 CV 1 ASSI { 1006} (( segid " " and resid 42 and name HE3 )) ( segid " " and resid 33 and name HD1%) 3.500 0.600 0.600 peak 1006 spectrum 1 weight 0.10000E+01 volume 0.84204E-03 ppm1 7.106 ppm2 0.396 CV 1 ASSI { 1007} (( segid " " and resid 42 and name HE3 )) ( segid " " and resid 55 and name HB% ) 4.300 0.900 0.900 peak 1007 spectrum 1 weight 0.10000E+01 volume 0.30758E-03 ppm1 7.105 ppm2 -0.065 CV 1 ASSI { 1008} (( segid " " and resid 13 and name HN )) (( segid " " and resid 13 and name HA )) 2.800 0.400 0.400 peak 1008 spectrum 1 weight 0.10000E+01 volume 0.28009E-02 ppm1 7.098 ppm2 4.622 CV 1 ASSI { 1009} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HA )) 3.700 0.700 0.700 peak 1009 spectrum 1 weight 0.10000E+01 volume 0.75503E-03 ppm1 7.099 ppm2 3.928 CV 1 ASSI { 1010} (( segid " " and resid 13 and name HN )) (( segid " " and resid 57 and name HB2 )) 4.700 1.100 1.100 peak 1010 spectrum 1 weight 0.10000E+01 volume 0.40771E-03 ppm1 7.098 ppm2 3.394 CV 1 ASSI { 1011} (( segid " " and resid 13 and name HN )) (( segid " " and resid 27 and name HA )) 3.800 0.700 0.700 peak 1011 spectrum 1 weight 0.10000E+01 volume 0.56765E-03 ppm1 7.099 ppm2 3.298 CV 1 ASSI { 1012} (( segid " " and resid 13 and name HN )) ( segid " " and resid 25 and name HE% ) 3.400 0.600 0.600 peak 1012 spectrum 1 weight 0.10000E+01 volume 0.82776E-03 ppm1 7.098 ppm2 2.206 CV 1 ASSI { 1013} (( segid " " and resid 13 and name HN )) (( segid " " and resid 13 and name HB3 )) 3.500 0.600 0.600 peak 1013 spectrum 1 weight 0.10000E+01 volume 0.18696E-02 ppm1 7.099 ppm2 2.044 CV 1 ASSI { 1014} (( segid " " and resid 13 and name HN )) ( segid " " and resid 11 and name HB% ) 3.400 0.600 0.600 peak 1014 spectrum 1 weight 0.10000E+01 volume 0.12743E-02 ppm1 7.099 ppm2 1.675 CV 1 ASSI { 1015} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HB2 )) 3.100 0.500 0.500 peak 1015 spectrum 1 weight 0.10000E+01 volume 0.11721E-02 ppm1 7.099 ppm2 1.207 CV 1 ASSI { 1016} (( segid " " and resid 13 and name HN )) (( segid " " and resid 58 and name HA )) 4.400 1.000 1.000 peak 1016 spectrum 1 weight 0.10000E+01 volume 0.51609E-03 ppm1 7.102 ppm2 5.550 CV 1 ASSI { 1017} (( segid " " and resid 42 and name HE3 )) (( segid " " and resid 55 and name HA )) 3.200 0.500 0.500 peak 1017 spectrum 1 weight 0.10000E+01 volume 0.15004E-02 ppm1 7.104 ppm2 2.690 CV 1 ASSI { 1018} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HG )) 4.500 1.000 1.000 peak 1018 spectrum 1 weight 0.10000E+01 volume 0.51748E-03 ppm1 7.100 ppm2 1.390 CV 1 ASSI { 1019} (( segid " " and resid 13 and name HN )) ( segid " " and resid 12 and name HD2%) 4.500 1.000 1.000 peak 1019 spectrum 1 weight 0.10000E+01 volume 0.60908E-03 ppm1 7.101 ppm2 0.653 CV 1 ASSI { 1021} (( segid " " and resid 41 and name HE3 )) (( segid " " and resid 52 and name HA )) 4.600 1.100 1.100 peak 1021 spectrum 1 weight 0.10000E+01 volume 0.39570E-03 ppm1 7.083 ppm2 5.656 CV 1 ASSI { 1022} (( segid " " and resid 41 and name HE3 )) (( segid " " and resid 41 and name HA )) 3.000 0.500 0.500 peak 1022 spectrum 1 weight 0.10000E+01 volume 0.16832E-02 ppm1 7.083 ppm2 5.085 CV 1 ASSI { 1023} (( segid " " and resid 41 and name HE3 )) (( segid " " and resid 53 and name HA )) 3.500 0.600 0.600 peak 1023 spectrum 1 weight 0.10000E+01 volume 0.75366E-03 ppm1 7.083 ppm2 4.793 CV 1 ASSI { 1024} (( segid " " and resid 41 and name HE3 )) (( segid " " and resid 54 and name HA )) 3.500 0.600 0.600 peak 1024 spectrum 1 weight 0.10000E+01 volume 0.76424E-03 ppm1 7.083 ppm2 3.605 CV 1 ASSI { 1025} (( segid " " and resid 41 and name HE3 )) (( segid " " and resid 52 and name HB2 )) 3.500 3.500 2.500 peak 1025 spectrum 1 weight 0.10000E+01 volume 0.33314E-02 ppm1 7.083 ppm2 3.194 CV 1 ASSI { 1026} (( segid " " and resid 41 and name HE3 )) (( segid " " and resid 41 and name HB2 )) 3.600 0.700 0.700 peak 1026 spectrum 1 weight 0.10000E+01 volume 0.22283E-02 ppm1 7.083 ppm2 2.886 CV 1 ASSI { 1027} (( segid " " and resid 41 and name HE3 )) (( segid " " and resid 41 and name HB3 )) 2.600 0.300 0.300 peak 1027 spectrum 1 weight 0.10000E+01 volume 0.29507E-02 ppm1 7.083 ppm2 2.721 CV 1 ASSI { 1028} (( segid " " and resid 41 and name HE3 )) (( segid " " and resid 54 and name HD3 )) 4.500 1.000 1.000 peak 1028 spectrum 1 weight 0.10000E+01 volume 0.34216E-03 ppm1 7.084 ppm2 2.469 CV 1 ASSI { 1029} (( segid " " and resid 41 and name HD1 )) (( segid " " and resid 41 and name HA )) 4.600 1.100 1.100 peak 1029 spectrum 1 weight 0.10000E+01 volume 0.25331E-03 ppm1 7.049 ppm2 5.084 CV 1 ASSI { 1030} (( segid " " and resid 41 and name HD1 )) (( segid " " and resid 40 and name HA )) 3.200 3.200 2.800 peak 1030 spectrum 1 weight 0.10000E+01 volume 0.21680E-03 ppm1 7.049 ppm2 4.577 CV 1 ASSI { 1032} (( segid " " and resid 41 and name HD1 )) (( segid " " and resid 41 and name HB3 )) 3.000 3.000 3.000 peak 1032 spectrum 1 weight 0.10000E+01 volume 0.51748E-02 ppm1 7.050 ppm2 2.712 CV 1 ASSI { 1033} (( segid " " and resid 41 and name HD1 )) (( segid " " and resid 40 and name HB3 )) 3.100 0.500 0.500 peak 1033 spectrum 1 weight 0.10000E+01 volume 0.16219E-02 ppm1 7.050 ppm2 2.342 CV 1 ASSI { 1034} (( segid " " and resid 47 and name HD22)) (( segid " " and resid 47 and name HB2 )) 5.500 1.500 0.500 peak 1034 spectrum 1 weight 0.10000E+01 volume 0.19216E-03 ppm1 7.023 ppm2 3.064 CV 1 ASSI { 1035} (( segid " " and resid 47 and name HD22)) (( segid " " and resid 47 and name HB3 )) 4.700 4.700 1.300 peak 1035 spectrum 1 weight 0.10000E+01 volume 0.51333E-03 ppm1 7.024 ppm2 2.879 CV 1 ASSI { 1036} (( segid " " and resid 47 and name HD22)) ( segid " " and resid 46 and name HG1%) 5.500 1.500 0.500 peak 1036 spectrum 1 weight 0.10000E+01 volume 0.21772E-03 ppm1 7.024 ppm2 1.051 CV 1 ASSI { 1038} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 22 and name HA )) 4.600 1.100 1.100 peak 1038 spectrum 1 weight 0.10000E+01 volume 0.28871E-03 ppm1 6.960 ppm2 5.458 CV 1 ASSI { 1039} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 53 and name HA )) 3.000 0.500 0.500 peak 1039 spectrum 1 weight 0.10000E+01 volume 0.14875E-02 ppm1 6.960 ppm2 4.787 CV 1 ASSI { 1040} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 17 and name HA )) 2.700 0.400 0.400 peak 1040 spectrum 1 weight 0.10000E+01 volume 0.26860E-02 ppm1 6.960 ppm2 4.099 CV 1 ASSI { 1041} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 22 and name HG2 )) 2.700 0.400 0.400 peak 1041 spectrum 1 weight 0.10000E+01 volume 0.27203E-02 ppm1 6.960 ppm2 2.661 CV 1 ASSI { 1042} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 22 and name HG3 )) 4.400 1.000 1.000 peak 1042 spectrum 1 weight 0.10000E+01 volume 0.64776E-03 ppm1 6.960 ppm2 2.543 CV 1 ASSI { 1043} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 54 and name HD3 )) 3.300 0.500 0.500 peak 1043 spectrum 1 weight 0.10000E+01 volume 0.85447E-03 ppm1 6.959 ppm2 2.469 CV 1 ASSI { 1044} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 22 and name HB2 )) 2.700 0.400 0.400 peak 1044 spectrum 1 weight 0.10000E+01 volume 0.21901E-02 ppm1 6.960 ppm2 2.272 CV 1 OR { 1044} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 22 and name HB3 )) ASSI { 1045} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 54 and name HD2 )) 3.700 0.700 0.700 peak 1045 spectrum 1 weight 0.10000E+01 volume 0.78219E-03 ppm1 6.960 ppm2 2.199 CV 1 ASSI { 1046} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 17 and name HB3 )) 4.400 1.000 1.000 peak 1046 spectrum 1 weight 0.10000E+01 volume 0.32715E-03 ppm1 6.960 ppm2 1.844 CV 1 ASSI { 1047} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 53 and name HB )) 4.600 1.100 1.100 peak 1047 spectrum 1 weight 0.10000E+01 volume 0.31260E-03 ppm1 6.960 ppm2 1.790 CV 1 ASSI { 1048} ( segid " " and resid 15 and name HE% ) ( segid " " and resid 53 and name HG1%) 3.400 0.600 0.600 peak 1048 spectrum 1 weight 0.10000E+01 volume 0.96082E-03 ppm1 6.960 ppm2 1.129 CV 1 ASSI { 1049} ( segid " " and resid 15 and name HE% ) ( segid " " and resid 58 and name HG1%) 3.800 3.800 2.200 peak 1049 spectrum 1 weight 0.10000E+01 volume 0.83836E-03 ppm1 6.960 ppm2 0.767 CV 1 OR { 1049} ( segid " " and resid 15 and name HE% ) ( segid " " and resid 58 and name HG2%) ASSI { 1050} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 54 and name HG3 )) 3.100 3.100 2.900 peak 1050 spectrum 1 weight 0.10000E+01 volume 0.11708E-02 ppm1 6.960 ppm2 0.674 CV 1 OR { 1050} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 54 and name HG2 )) ASSI { 1051} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 15 and name HA )) 4.300 0.900 0.900 peak 1051 spectrum 1 weight 0.10000E+01 volume 0.59803E-03 ppm1 6.960 ppm2 4.726 CV 1 ASSI { 1052} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 15 and name HB2 )) 3.900 0.800 0.800 peak 1052 spectrum 1 weight 0.10000E+01 volume 0.76607E-03 ppm1 6.960 ppm2 3.070 CV 1 ASSI { 1053} ( segid " " and resid 15 and name HE% ) (( segid " " and resid 15 and name HB3 )) 4.400 1.000 1.000 peak 1053 spectrum 1 weight 0.10000E+01 volume 0.42858E-03 ppm1 6.958 ppm2 2.880 CV 1 ASSI { 1054} ( segid " " and resid 57 and name HE% ) (( segid " " and resid 15 and name HA )) 3.800 0.700 0.700 peak 1054 spectrum 1 weight 0.10000E+01 volume 0.50966E-03 ppm1 6.875 ppm2 4.726 CV 1 ASSI { 1055} ( segid " " and resid 57 and name HE% ) (( segid " " and resid 54 and name HG3 )) 3.700 0.700 0.700 peak 1055 spectrum 1 weight 0.10000E+01 volume 0.54923E-03 ppm1 6.875 ppm2 0.673 CV 1 OR { 1055} ( segid " " and resid 57 and name HE% ) (( segid " " and resid 54 and name HG2 )) ASSI { 1056} ( segid " " and resid 57 and name HE% ) (( segid " " and resid 57 and name HA )) 4.300 0.900 0.900 peak 1056 spectrum 1 weight 0.10000E+01 volume 0.47143E-03 ppm1 6.874 ppm2 4.773 CV 1 ASSI { 1057} ( segid " " and resid 57 and name HE% ) (( segid " " and resid 57 and name HB2 )) 3.000 3.000 3.000 peak 1057 spectrum 1 weight 0.10000E+01 volume 0.33834E-03 ppm1 6.874 ppm2 3.394 CV 1 ASSI { 1058} ( segid " " and resid 57 and name HE% ) (( segid " " and resid 57 and name HB3 )) 4.100 0.800 0.800 peak 1058 spectrum 1 weight 0.10000E+01 volume 0.71821E-03 ppm1 6.874 ppm2 3.043 CV 1 ASSI { 1059} ( segid " " and resid 57 and name HE% ) (( segid " " and resid 15 and name HB3 )) 3.100 3.100 2.900 peak 1059 spectrum 1 weight 0.10000E+01 volume 0.26146E-03 ppm1 6.875 ppm2 2.880 CV 1 ASSI { 1061} ( segid " " and resid 57 and name HE% ) (( segid " " and resid 13 and name HB3 )) 4.100 0.900 0.900 peak 1061 spectrum 1 weight 0.10000E+01 volume 0.54096E-03 ppm1 6.875 ppm2 2.046 CV 1 ASSI { 1063} ( segid " " and resid 57 and name HE% ) (( segid " " and resid 54 and name HB2 )) 2.900 2.900 3.100 peak 1063 spectrum 1 weight 0.10000E+01 volume 0.45289E-03 ppm1 6.875 ppm2 0.794 CV 1 ASSI { 1064} ( segid " " and resid 57 and name HD% ) (( segid " " and resid 57 and name HA )) 2.900 0.400 0.400 peak 1064 spectrum 1 weight 0.10000E+01 volume 0.16970E-02 ppm1 6.737 ppm2 4.766 CV 1 ASSI { 1065} ( segid " " and resid 57 and name HD% ) (( segid " " and resid 57 and name HB2 )) 2.900 0.400 0.400 peak 1065 spectrum 1 weight 0.10000E+01 volume 0.22375E-02 ppm1 6.737 ppm2 3.392 CV 1 ASSI { 1066} ( segid " " and resid 57 and name HD% ) (( segid " " and resid 57 and name HB3 )) 2.500 0.300 0.300 peak 1066 spectrum 1 weight 0.10000E+01 volume 0.33879E-02 ppm1 6.737 ppm2 3.039 CV 1 ASSI { 1067} ( segid " " and resid 57 and name HD% ) (( segid " " and resid 15 and name HB3 )) 4.400 1.000 1.000 peak 1067 spectrum 1 weight 0.10000E+01 volume 0.88992E-03 ppm1 6.736 ppm2 2.881 CV 1 ASSI { 1068} ( segid " " and resid 57 and name HD% ) ( segid " " and resid 25 and name HE% ) 2.900 0.400 0.400 peak 1068 spectrum 1 weight 0.10000E+01 volume 0.23760E-02 ppm1 6.737 ppm2 2.205 CV 1 ASSI { 1069} ( segid " " and resid 57 and name HD% ) (( segid " " and resid 13 and name HB3 )) 3.900 0.800 0.800 peak 1069 spectrum 1 weight 0.10000E+01 volume 0.16919E-02 ppm1 6.738 ppm2 2.044 CV 1 ASSI { 1070} ( segid " " and resid 57 and name HD% ) (( segid " " and resid 54 and name HB3 )) 2.800 0.400 0.400 peak 1070 spectrum 1 weight 0.10000E+01 volume 0.53590E-03 ppm1 6.737 ppm2 1.328 CV 1 ASSI { 1071} ( segid " " and resid 57 and name HD% ) ( segid " " and resid 56 and name HB% ) 2.800 0.400 0.400 peak 1071 spectrum 1 weight 0.10000E+01 volume 0.23259E-02 ppm1 6.737 ppm2 1.202 CV 1 ASSI { 1072} ( segid " " and resid 57 and name HD% ) (( segid " " and resid 54 and name HG2 )) 3.400 0.600 0.600 peak 1072 spectrum 1 weight 0.10000E+01 volume 0.95944E-03 ppm1 6.737 ppm2 0.673 CV 1 OR { 1072} ( segid " " and resid 57 and name HD% ) (( segid " " and resid 54 and name HG3 )) ASSI { 1074} (( segid " " and resid 42 and name HZ3 )) (( segid " " and resid 59 and name HA )) 4.400 1.000 1.000 peak 1074 spectrum 1 weight 0.10000E+01 volume 0.18563E-03 ppm1 6.722 ppm2 4.852 CV 1 ASSI { 1075} (( segid " " and resid 42 and name HZ3 )) (( segid " " and resid 60 and name HA )) 4.700 1.100 1.100 peak 1075 spectrum 1 weight 0.10000E+01 volume 0.19705E-03 ppm1 6.722 ppm2 4.487 CV 1 ASSI { 1076} (( segid " " and resid 42 and name HZ3 )) (( segid " " and resid 60 and name HE2 )) 5.200 1.400 0.800 peak 1076 spectrum 1 weight 0.10000E+01 volume 0.21256E-03 ppm1 6.722 ppm2 2.830 CV 1 ASSI { 1077} (( segid " " and resid 42 and name HZ3 )) (( segid " " and resid 55 and name HA )) 4.700 1.100 1.100 peak 1077 spectrum 1 weight 0.10000E+01 volume 0.22411E-03 ppm1 6.721 ppm2 2.697 CV 1 ASSI { 1078} (( segid " " and resid 42 and name HZ3 )) (( segid " " and resid 58 and name HB )) 4.800 1.200 1.200 peak 1078 spectrum 1 weight 0.10000E+01 volume 0.17983E-03 ppm1 6.722 ppm2 1.917 CV 1 ASSI { 1080} (( segid " " and resid 42 and name HZ3 )) (( segid " " and resid 60 and name HD2 )) 2.800 0.400 0.400 peak 1080 spectrum 1 weight 0.10000E+01 volume 0.23443E-02 ppm1 6.722 ppm2 1.753 CV 1 ASSI { 1081} (( segid " " and resid 42 and name HZ3 )) (( segid " " and resid 60 and name HD3 )) 4.400 0.900 0.900 peak 1081 spectrum 1 weight 0.10000E+01 volume 0.30256E-03 ppm1 6.722 ppm2 1.686 CV 1 ASSI { 1082} (( segid " " and resid 42 and name HZ3 )) (( segid " " and resid 60 and name HG2 )) 3.600 0.700 0.700 peak 1082 spectrum 1 weight 0.10000E+01 volume 0.87704E-03 ppm1 6.721 ppm2 1.390 CV 1 OR { 1082} (( segid " " and resid 42 and name HZ3 )) (( segid " " and resid 60 and name HG3 )) ASSI { 1083} (( segid " " and resid 42 and name HZ3 )) ( segid " " and resid 9 and name HG1%) 2.600 0.400 0.400 peak 1083 spectrum 1 weight 0.10000E+01 volume 0.31940E-02 ppm1 6.722 ppm2 1.051 CV 1 ASSI { 1084} (( segid " " and resid 42 and name HZ3 )) ( segid " " and resid 58 and name HG2%) 2.500 0.300 0.300 peak 1084 spectrum 1 weight 0.10000E+01 volume 0.54647E-02 ppm1 6.723 ppm2 0.777 CV 1 ASSI { 1085} (( segid " " and resid 42 and name HZ3 )) ( segid " " and resid 33 and name HD1%) 3.400 0.600 0.600 peak 1085 spectrum 1 weight 0.10000E+01 volume 0.10690E-02 ppm1 6.722 ppm2 0.395 CV 1 ASSI { 1086} (( segid " " and resid 50 and name HE22)) (( segid " " and resid 50 and name HG2 )) 4.300 0.900 0.900 peak 1086 spectrum 1 weight 0.10000E+01 volume 0.64225E-03 ppm1 6.702 ppm2 2.241 CV 1 ASSI { 1087} (( segid " " and resid 50 and name HE22)) (( segid " " and resid 50 and name HG3 )) 4.300 0.900 0.900 peak 1087 spectrum 1 weight 0.10000E+01 volume 0.59895E-03 ppm1 6.702 ppm2 2.121 CV 1 ASSI { 1088} ( segid " " and resid 13 and name HD% ) (( segid " " and resid 57 and name HA )) 2.700 0.400 0.400 peak 1088 spectrum 1 weight 0.10000E+01 volume 0.27811E-02 ppm1 6.671 ppm2 4.776 CV 1 ASSI { 1089} ( segid " " and resid 13 and name HD% ) (( segid " " and resid 13 and name HA )) 2.900 0.400 0.400 peak 1089 spectrum 1 weight 0.10000E+01 volume 0.18899E-02 ppm1 6.671 ppm2 4.623 CV 1 ASSI { 1090} ( segid " " and resid 13 and name HD% ) (( segid " " and resid 57 and name HB2 )) 3.700 0.700 0.700 peak 1090 spectrum 1 weight 0.10000E+01 volume 0.91892E-03 ppm1 6.671 ppm2 3.393 CV 1 ASSI { 1091} ( segid " " and resid 13 and name HD% ) (( segid " " and resid 13 and name HB2 )) 2.500 0.300 0.300 peak 1091 spectrum 1 weight 0.10000E+01 volume 0.34557E-02 ppm1 6.671 ppm2 3.036 CV 1 ASSI { 1092} ( segid " " and resid 13 and name HD% ) ( segid " " and resid 25 and name HE% ) 4.700 1.100 1.100 peak 1092 spectrum 1 weight 0.10000E+01 volume 0.25776E-03 ppm1 6.674 ppm2 2.205 CV 1 ASSI { 1093} ( segid " " and resid 13 and name HD% ) (( segid " " and resid 13 and name HB3 )) 2.800 0.400 0.400 peak 1093 spectrum 1 weight 0.10000E+01 volume 0.36458E-02 ppm1 6.672 ppm2 2.043 CV 1 ASSI { 1094} ( segid " " and resid 13 and name HD% ) (( segid " " and resid 12 and name HB2 )) 2.800 0.400 0.400 peak 1094 spectrum 1 weight 0.10000E+01 volume 0.21859E-02 ppm1 6.671 ppm2 1.207 CV 1 ASSI { 1095} ( segid " " and resid 13 and name HD% ) (( segid " " and resid 12 and name HB3 )) 3.000 0.400 0.400 peak 1095 spectrum 1 weight 0.10000E+01 volume 0.18959E-02 ppm1 6.672 ppm2 0.763 CV 1 ASSI { 1096} ( segid " " and resid 13 and name HD% ) ( segid " " and resid 12 and name HD1%) 3.600 0.600 0.600 peak 1096 spectrum 1 weight 0.10000E+01 volume 0.11059E-02 ppm1 6.672 ppm2 0.714 CV 1 ASSI { 1097} ( segid " " and resid 13 and name HD% ) ( segid " " and resid 12 and name HD2%) 4.600 1.100 1.100 peak 1097 spectrum 1 weight 0.10000E+01 volume 0.32272E-03 ppm1 6.674 ppm2 0.652 CV 1 ASSI { 1098} (( segid " " and resid 41 and name HZ3 )) (( segid " " and resid 53 and name HA )) 3.200 0.500 0.500 peak 1098 spectrum 1 weight 0.10000E+01 volume 0.16390E-02 ppm1 6.649 ppm2 4.792 CV 1 ASSI { 1099} (( segid " " and resid 41 and name HZ3 )) (( segid " " and resid 54 and name HA )) 4.400 0.900 0.900 peak 1099 spectrum 1 weight 0.10000E+01 volume 0.23360E-03 ppm1 6.649 ppm2 3.605 CV 1 ASSI { 1100} (( segid " " and resid 41 and name HZ3 )) (( segid " " and resid 52 and name HB2 )) 4.600 1.100 1.100 peak 1100 spectrum 1 weight 0.10000E+01 volume 0.31293E-03 ppm1 6.649 ppm2 3.194 CV 1 ASSI { 1101} (( segid " " and resid 41 and name HZ3 )) (( segid " " and resid 22 and name HG3 )) 3.900 0.800 0.800 peak 1101 spectrum 1 weight 0.10000E+01 volume 0.89775E-03 ppm1 6.649 ppm2 2.544 CV 1 ASSI { 1102} (( segid " " and resid 41 and name HZ3 )) (( segid " " and resid 54 and name HD3 )) 2.500 2.500 3.500 peak 1102 spectrum 1 weight 0.10000E+01 volume 0.21928E-02 ppm1 6.649 ppm2 2.469 CV 1 ASSI { 1103} (( segid " " and resid 41 and name HZ3 )) (( segid " " and resid 22 and name HB3 )) 4.000 0.800 0.800 peak 1103 spectrum 1 weight 0.10000E+01 volume 0.32904E-03 ppm1 6.648 ppm2 2.275 CV 1 ASSI { 1104} (( segid " " and resid 41 and name HZ3 )) (( segid " " and resid 54 and name HD2 )) 4.700 4.700 1.300 peak 1104 spectrum 1 weight 0.10000E+01 volume 0.91616E-03 ppm1 6.649 ppm2 2.196 CV 1 ASSI { 1105} (( segid " " and resid 41 and name HZ3 )) (( segid " " and resid 53 and name HB )) 6.000 1.900 0.000 peak 1105 spectrum 1 weight 0.10000E+01 volume 0.21726E-03 ppm1 6.649 ppm2 1.789 CV 1 ASSI { 1106} (( segid " " and resid 41 and name HZ3 )) ( segid " " and resid 53 and name HG1%) 6.000 1.800 0.000 peak 1106 spectrum 1 weight 0.10000E+01 volume 0.11293E-03 ppm1 6.649 ppm2 1.129 CV 1 ASSI { 1108} (( segid " " and resid 41 and name HZ3 )) ( segid " " and resid 53 and name HG2%) 4.400 1.000 1.000 peak 1108 spectrum 1 weight 0.10000E+01 volume 0.66203E-03 ppm1 6.648 ppm2 0.703 CV 1 ASSI { 1109} (( segid " " and resid 41 and name HZ3 )) (( segid " " and resid 54 and name HG3 )) 4.200 0.900 0.900 peak 1109 spectrum 1 weight 0.10000E+01 volume 0.88027E-03 ppm1 6.648 ppm2 0.674 CV 1 OR { 1109} (( segid " " and resid 41 and name HZ3 )) (( segid " " and resid 54 and name HG2 )) ASSI { 1110} ( segid " " and resid 13 and name HE% ) (( segid " " and resid 12 and name HB3 )) 3.100 0.500 0.500 peak 1110 spectrum 1 weight 0.10000E+01 volume 0.12417E-02 ppm1 6.627 ppm2 0.760 CV 1 ASSI { 1111} ( segid " " and resid 13 and name HE% ) (( segid " " and resid 13 and name HA )) 3.000 3.000 3.000 peak 1111 spectrum 1 weight 0.10000E+01 volume 0.36444E-03 ppm1 6.630 ppm2 4.623 CV 1 ASSI { 1112} ( segid " " and resid 13 and name HE% ) (( segid " " and resid 57 and name HB2 )) 5.300 1.400 0.700 peak 1112 spectrum 1 weight 0.10000E+01 volume 0.15695E-03 ppm1 6.631 ppm2 3.393 CV 1 ASSI { 1113} ( segid " " and resid 13 and name HE% ) (( segid " " and resid 13 and name HB2 )) 4.400 1.000 1.000 peak 1113 spectrum 1 weight 0.10000E+01 volume 0.60632E-03 ppm1 6.631 ppm2 3.038 CV 1 ASSI { 1114} ( segid " " and resid 13 and name HE% ) (( segid " " and resid 13 and name HB3 )) 4.200 0.900 0.900 peak 1114 spectrum 1 weight 0.10000E+01 volume 0.62013E-03 ppm1 6.630 ppm2 2.044 CV 1 ASSI { 1115} ( segid " " and resid 13 and name HE% ) (( segid " " and resid 12 and name HB2 )) 3.200 0.500 0.500 peak 1115 spectrum 1 weight 0.10000E+01 volume 0.13296E-02 ppm1 6.627 ppm2 1.206 CV 1 ASSI { 1116} ( segid " " and resid 13 and name HE% ) ( segid " " and resid 12 and name HD1%) 3.200 0.500 0.500 peak 1116 spectrum 1 weight 0.10000E+01 volume 0.14304E-02 ppm1 6.626 ppm2 0.713 CV 1 ASSI { 1117} ( segid " " and resid 13 and name HE% ) ( segid " " and resid 12 and name HD2%) 4.200 0.900 0.900 peak 1117 spectrum 1 weight 0.10000E+01 volume 0.47051E-03 ppm1 6.626 ppm2 0.651 CV 1 ASSI { 1118} ( segid " " and resid 13 and name HE% ) (( segid " " and resid 57 and name HA )) 3.000 0.400 0.400 peak 1118 spectrum 1 weight 0.10000E+01 volume 0.17808E-02 ppm1 6.629 ppm2 4.774 CV 1 ASSI { 1119} (( segid " " and resid 50 and name HA )) (( segid " " and resid 45 and name HA )) 2.200 0.200 0.200 peak 1119 spectrum 1 weight 0.10000E+01 volume 0.83375E-02 ppm1 5.561 ppm2 5.455 CV 1 ASSI { 1121} (( segid " " and resid 10 and name HA )) (( segid " " and resid 30 and name HA )) 2.600 0.300 0.300 peak 1121 spectrum 1 weight 0.10000E+01 volume 0.31472E-02 ppm1 5.128 ppm2 5.007 CV 1 ASSI { 1122} (( segid " " and resid 52 and name HA )) (( segid " " and resid 43 and name HA )) 2.400 0.300 0.300 peak 1122 spectrum 1 weight 0.10000E+01 volume 0.54049E-02 ppm1 5.655 ppm2 4.528 CV 1 ASSI { 1123} (( segid " " and resid 52 and name HA )) (( segid " " and resid 52 and name HB2 )) 3.000 0.400 0.400 peak 1123 spectrum 1 weight 0.10000E+01 volume 0.22996E-02 ppm1 5.655 ppm2 3.194 CV 1 ASSI { 1125} (( segid " " and resid 52 and name HA )) ( segid " " and resid 53 and name HG2%) 3.700 0.700 0.700 peak 1125 spectrum 1 weight 0.10000E+01 volume 0.10308E-02 ppm1 5.655 ppm2 0.707 CV 1 ASSI { 1126} (( segid " " and resid 42 and name HA )) (( segid " " and resid 36 and name HA )) 3.300 0.500 0.500 peak 1126 spectrum 1 weight 0.10000E+01 volume 0.11533E-02 ppm1 5.563 ppm2 4.008 CV 1 ASSI { 1127} (( segid " " and resid 42 and name HA )) (( segid " " and resid 42 and name HB2 )) 2.800 0.400 0.400 peak 1127 spectrum 1 weight 0.10000E+01 volume 0.27083E-02 ppm1 5.564 ppm2 3.009 CV 1 ASSI { 1128} (( segid " " and resid 42 and name HA )) (( segid " " and resid 42 and name HB3 )) 2.800 0.400 0.400 peak 1128 spectrum 1 weight 0.10000E+01 volume 0.17274E-02 ppm1 5.562 ppm2 2.823 CV 1 ASSI { 1130} (( segid " " and resid 50 and name HA )) (( segid " " and resid 50 and name HG3 )) 3.200 0.500 0.500 peak 1130 spectrum 1 weight 0.10000E+01 volume 0.13936E-02 ppm1 5.558 ppm2 2.121 CV 1 ASSI { 1131} (( segid " " and resid 50 and name HA )) (( segid " " and resid 50 and name HB2 )) 2.900 0.400 0.400 peak 1131 spectrum 1 weight 0.10000E+01 volume 0.31293E-02 ppm1 5.559 ppm2 1.866 CV 1 ASSI { 1132} (( segid " " and resid 50 and name HA )) (( segid " " and resid 50 and name HB3 )) 2.500 0.300 0.300 peak 1132 spectrum 1 weight 0.10000E+01 volume 0.36816E-02 ppm1 5.555 ppm2 1.734 CV 1 ASSI { 1133} (( segid " " and resid 50 and name HA )) ( segid " " and resid 23 and name HG1%) 2.800 0.400 0.400 peak 1133 spectrum 1 weight 0.10000E+01 volume 0.34626E-02 ppm1 5.555 ppm2 0.709 CV 1 ASSI { 1134} (( segid " " and resid 58 and name HA )) (( segid " " and resid 11 and name HA )) 2.700 0.400 0.400 peak 1134 spectrum 1 weight 0.10000E+01 volume 0.28530E-02 ppm1 5.545 ppm2 4.619 CV 1 ASSI { 1135} (( segid " " and resid 58 and name HA )) (( segid " " and resid 58 and name HB )) 2.300 0.300 0.300 peak 1135 spectrum 1 weight 0.10000E+01 volume 0.65237E-02 ppm1 5.545 ppm2 1.915 CV 1 ASSI { 1136} (( segid " " and resid 58 and name HA )) (( segid " " and resid 12 and name HG )) 2.700 0.400 0.400 peak 1136 spectrum 1 weight 0.10000E+01 volume 0.29102E-02 ppm1 5.545 ppm2 1.390 CV 1 ASSI { 1138} (( segid " " and resid 58 and name HA )) ( segid " " and resid 12 and name HD2%) 4.500 1.000 1.000 peak 1138 spectrum 1 weight 0.10000E+01 volume 0.44681E-03 ppm1 5.545 ppm2 0.649 CV 1 ASSI { 1139} (( segid " " and resid 58 and name HA )) ( segid " " and resid 58 and name HG1%) 2.400 0.300 0.300 peak 1139 spectrum 1 weight 0.10000E+01 volume 0.66387E-02 ppm1 5.545 ppm2 0.776 CV 1 ASSI { 1142} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HG2 )) 2.900 0.400 0.400 peak 1142 spectrum 1 weight 0.10000E+01 volume 0.18346E-02 ppm1 5.456 ppm2 2.661 CV 1 ASSI { 1144} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HB2 )) 2.400 0.300 0.300 peak 1144 spectrum 1 weight 0.10000E+01 volume 0.54280E-02 ppm1 5.456 ppm2 2.261 CV 1 OR { 1144} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HB3 )) ASSI { 1146} (( segid " " and resid 45 and name HA )) ( segid " " and resid 34 and name HD1%) 3.500 0.600 0.600 peak 1146 spectrum 1 weight 0.10000E+01 volume 0.10713E-02 ppm1 5.454 ppm2 0.707 CV 1 ASSI { 1147} (( segid " " and resid 45 and name HA )) (( segid " " and resid 45 and name HB3 )) 2.900 0.400 0.400 peak 1147 spectrum 1 weight 0.10000E+01 volume 0.31983E-02 ppm1 5.453 ppm2 1.875 CV 1 ASSI { 1148} (( segid " " and resid 8 and name HA )) (( segid " " and resid 32 and name HA )) 2.800 0.400 0.400 peak 1148 spectrum 1 weight 0.10000E+01 volume 0.21928E-02 ppm1 5.415 ppm2 4.629 CV 1 ASSI { 1149} (( segid " " and resid 44 and name HA )) (( segid " " and resid 33 and name HA )) 2.800 0.400 0.400 peak 1149 spectrum 1 weight 0.10000E+01 volume 0.24160E-02 ppm1 5.410 ppm2 4.412 CV 1 ASSI { 1150} (( segid " " and resid 44 and name HA )) (( segid " " and resid 44 and name HB )) 2.500 0.300 0.300 peak 1150 spectrum 1 weight 0.10000E+01 volume 0.42062E-02 ppm1 5.410 ppm2 2.135 CV 1 ASSI { 1151} (( segid " " and resid 44 and name HA )) (( segid " " and resid 34 and name HG )) 2.900 0.400 0.400 peak 1151 spectrum 1 weight 0.10000E+01 volume 0.18692E-02 ppm1 5.410 ppm2 1.447 CV 1 ASSI { 1152} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HB2 )) 2.800 0.400 0.400 peak 1152 spectrum 1 weight 0.10000E+01 volume 0.24855E-02 ppm1 5.413 ppm2 1.357 CV 1 OR { 1152} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HB3 )) ASSI { 1153} (( segid " " and resid 8 and name HA )) ( segid " " and resid 32 and name HG2%) 3.600 0.700 0.700 peak 1153 spectrum 1 weight 0.10000E+01 volume 0.13457E-02 ppm1 5.411 ppm2 1.155 CV 1 ASSI { 1154} (( segid " " and resid 44 and name HA )) ( segid " " and resid 44 and name HG1%) 2.400 0.300 0.300 peak 1154 spectrum 1 weight 0.10000E+01 volume 0.67814E-02 ppm1 5.410 ppm2 0.868 CV 1 ASSI { 1155} (( segid " " and resid 44 and name HA )) ( segid " " and resid 44 and name HG2%) 2.800 0.400 0.400 peak 1155 spectrum 1 weight 0.10000E+01 volume 0.44827E-02 ppm1 5.410 ppm2 0.818 CV 1 ASSI { 1156} (( segid " " and resid 8 and name HA )) ( segid " " and resid 8 and name HD2%) 2.400 0.300 0.300 peak 1156 spectrum 1 weight 0.10000E+01 volume 0.69197E-02 ppm1 5.414 ppm2 0.785 CV 1 ASSI { 1157} (( segid " " and resid 44 and name HA )) ( segid " " and resid 34 and name HD1%) 3.100 0.500 0.500 peak 1157 spectrum 1 weight 0.10000E+01 volume 0.17379E-02 ppm1 5.410 ppm2 0.712 CV 1 ASSI { 1158} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HG )) 2.700 0.400 0.400 peak 1158 spectrum 1 weight 0.10000E+01 volume 0.32972E-02 ppm1 5.412 ppm2 1.679 CV 1 ASSI { 1159} (( segid " " and resid 9 and name HA )) (( segid " " and resid 60 and name HA )) 2.900 0.400 0.400 peak 1159 spectrum 1 weight 0.10000E+01 volume 0.24346E-02 ppm1 5.230 ppm2 4.485 CV 1 ASSI { 1164} (( segid " " and resid 7 and name HA )) (( segid " " and resid 8 and name HN )) 3.200 0.500 0.500 peak 1164 spectrum 1 weight 0.10000E+01 volume 0.14037E-02 ppm1 4.529 ppm2 8.358 CV 1 ASSI { 1171} (( segid " " and resid 47 and name HA )) (( segid " " and resid 48 and name HN )) 3.300 0.500 0.500 peak 1171 spectrum 1 weight 0.10000E+01 volume 0.12403E-02 ppm1 4.343 ppm2 8.739 CV 1 ASSI { 1173} (( segid " " and resid 4 and name HA )) (( segid " " and resid 4 and name HN )) 3.200 0.500 0.500 peak 1173 spectrum 1 weight 0.10000E+01 volume 0.14304E-02 ppm1 4.295 ppm2 8.245 CV 1 ASSI { 1184} (( segid " " and resid 32 and name HB )) (( segid " " and resid 32 and name HN )) 2.800 0.400 0.400 peak 1184 spectrum 1 weight 0.10000E+01 volume 0.23908E-02 ppm1 4.073 ppm2 8.455 CV 1 ASSI { 1190} (( segid " " and resid 37 and name HA )) (( segid " " and resid 42 and name HE1 )) 4.100 4.100 1.900 peak 1190 spectrum 1 weight 0.10000E+01 volume 0.35504E-03 ppm1 3.998 ppm2 9.310 CV 1 ASSI { 1196} (( segid " " and resid 51 and name HA2 )) (( segid " " and resid 51 and name HN )) 2.600 0.300 0.300 peak 1196 spectrum 1 weight 0.10000E+01 volume 0.39850E-02 ppm1 3.916 ppm2 8.631 CV 1 OR { 1196} (( segid " " and resid 51 and name HA1 )) (( segid " " and resid 51 and name HN )) ASSI { 1197} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 38 and name HN )) 2.600 0.300 0.300 peak 1197 spectrum 1 weight 0.10000E+01 volume 0.35961E-02 ppm1 3.762 ppm2 8.731 CV 1 ASSI { 1198} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 41 and name HN )) 4.100 0.800 0.800 peak 1198 spectrum 1 weight 0.10000E+01 volume 0.11781E-02 ppm1 3.762 ppm2 8.091 CV 1 ASSI { 1200} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 38 and name HD21)) 3.100 0.500 0.500 peak 1200 spectrum 1 weight 0.10000E+01 volume 0.14138E-02 ppm1 3.761 ppm2 7.934 CV 1 ASSI { 1201} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 39 and name HN )) 4.500 1.000 1.000 peak 1201 spectrum 1 weight 0.10000E+01 volume 0.53036E-03 ppm1 3.761 ppm2 8.513 CV 1 ASSI { 1203} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 19 and name HN )) 3.200 0.500 0.500 peak 1203 spectrum 1 weight 0.10000E+01 volume 0.12790E-02 ppm1 3.652 ppm2 7.778 CV 1 ASSI { 1204} (( segid " " and resid 54 and name HA )) (( segid " " and resid 42 and name HN )) 3.800 0.700 0.700 peak 1204 spectrum 1 weight 0.10000E+01 volume 0.59575E-03 ppm1 3.603 ppm2 9.335 CV 1 ASSI { 1206} (( segid " " and resid 54 and name HA )) (( segid " " and resid 56 and name HN )) 4.200 0.900 0.900 peak 1206 spectrum 1 weight 0.10000E+01 volume 0.43576E-03 ppm1 3.602 ppm2 7.828 CV 1 ASSI { 1207} (( segid " " and resid 54 and name HA )) (( segid " " and resid 55 and name HN )) 2.200 0.200 0.200 peak 1207 spectrum 1 weight 0.10000E+01 volume 0.10354E-01 ppm1 3.603 ppm2 7.469 CV 1 ASSI { 1214} (( segid " " and resid 49 and name HD2 )) (( segid " " and resid 49 and name HE )) 2.800 0.400 0.400 peak 1214 spectrum 1 weight 0.10000E+01 volume 0.22421E-02 ppm1 3.310 ppm2 7.226 CV 1 OR { 1214} (( segid " " and resid 49 and name HD3 )) (( segid " " and resid 49 and name HE )) ASSI { 1216} (( segid " " and resid 27 and name HA )) (( segid " " and resid 28 and name HN )) 2.000 0.200 0.200 peak 1216 spectrum 1 weight 0.10000E+01 volume 0.14893E-01 ppm1 3.296 ppm2 8.858 CV 1 ASSI { 1220} (( segid " " and resid 52 and name HB2 )) ( segid " " and resid 52 and name HD% ) 2.600 0.300 0.300 peak 1220 spectrum 1 weight 0.10000E+01 volume 0.33309E-02 ppm1 3.191 ppm2 7.168 CV 1 ASSI { 1224} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HN )) 3.200 0.500 0.500 peak 1224 spectrum 1 weight 0.10000E+01 volume 0.12987E-02 ppm1 3.076 ppm2 8.690 CV 1 ASSI { 1227} (( segid " " and resid 15 and name HB2 )) ( segid " " and resid 57 and name HD% ) 2.500 0.300 0.300 peak 1227 spectrum 1 weight 0.10000E+01 volume 0.27232E-02 ppm1 3.071 ppm2 6.739 CV 1 ASSI { 1229} (( segid " " and resid 47 and name HB2 )) (( segid " " and resid 47 and name HN )) 4.500 1.000 1.000 peak 1229 spectrum 1 weight 0.10000E+01 volume 0.66985E-03 ppm1 3.064 ppm2 9.468 CV 1 ASSI { 1236} (( segid " " and resid 13 and name HB2 )) (( segid " " and resid 14 and name HN )) 3.200 0.500 0.500 peak 1236 spectrum 1 weight 0.10000E+01 volume 0.28212E-02 ppm1 3.033 ppm2 8.413 CV 1 ASSI { 1237} (( segid " " and resid 13 and name HB2 )) (( segid " " and resid 13 and name HN )) 2.800 0.400 0.400 peak 1237 spectrum 1 weight 0.10000E+01 volume 0.22260E-02 ppm1 3.035 ppm2 7.102 CV 1 ASSI { 1238} (( segid " " and resid 13 and name HB2 )) ( segid " " and resid 57 and name HE% ) 3.700 0.700 0.700 peak 1238 spectrum 1 weight 0.10000E+01 volume 0.43082E-03 ppm1 3.033 ppm2 6.876 CV 1 ASSI { 1243} (( segid " " and resid 42 and name HB2 )) (( segid " " and resid 43 and name HN )) 3.800 0.700 0.700 peak 1243 spectrum 1 weight 0.10000E+01 volume 0.13038E-02 ppm1 3.007 ppm2 8.963 CV 1 ASSI { 1252} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 27 and name HN )) 4.200 0.900 0.900 peak 1252 spectrum 1 weight 0.10000E+01 volume 0.67678E-03 ppm1 2.916 ppm2 8.844 CV 1 ASSI { 1254} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 14 and name HN )) 3.000 0.500 0.500 peak 1254 spectrum 1 weight 0.10000E+01 volume 0.26671E-02 ppm1 2.919 ppm2 8.413 CV 1 ASSI { 1259} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 38 and name HD22)) 3.900 0.700 0.700 peak 1259 spectrum 1 weight 0.10000E+01 volume 0.13558E-02 ppm1 2.894 ppm2 7.281 CV 1 ASSI { 1260} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 38 and name HN )) 2.700 0.400 0.400 peak 1260 spectrum 1 weight 0.10000E+01 volume 0.41306E-02 ppm1 2.888 ppm2 8.731 CV 1 ASSI { 1261} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 40 and name HN )) 3.300 0.500 0.500 peak 1261 spectrum 1 weight 0.10000E+01 volume 0.87242E-03 ppm1 2.897 ppm2 8.336 CV 1 ASSI { 1262} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 30 and name HN )) 3.700 0.700 0.700 peak 1262 spectrum 1 weight 0.10000E+01 volume 0.19608E-02 ppm1 2.897 ppm2 8.195 CV 1 ASSI { 1263} (( segid " " and resid 41 and name HB2 )) (( segid " " and resid 53 and name HN )) 4.900 1.200 1.100 peak 1263 spectrum 1 weight 0.10000E+01 volume 0.39980E-03 ppm1 2.887 ppm2 9.084 CV 1 ASSI { 1266} (( segid " " and resid 47 and name HB3 )) (( segid " " and resid 47 and name HN )) 3.500 0.600 0.600 peak 1266 spectrum 1 weight 0.10000E+01 volume 0.76838E-03 ppm1 2.876 ppm2 9.468 CV 1 ASSI { 1269} (( segid " " and resid 41 and name HB2 )) (( segid " " and resid 41 and name HN )) 2.800 0.400 0.400 peak 1269 spectrum 1 weight 0.10000E+01 volume 0.17504E-02 ppm1 2.886 ppm2 8.092 CV 1 ASSI { 1272} (( segid " " and resid 41 and name HB2 )) (( segid " " and resid 41 and name HD1 )) 2.800 0.400 0.400 peak 1272 spectrum 1 weight 0.10000E+01 volume 0.20570E-02 ppm1 2.887 ppm2 7.053 CV 1 ASSI { 1273} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 25 and name HN )) 3.200 0.500 0.500 peak 1273 spectrum 1 weight 0.10000E+01 volume 0.10239E-02 ppm1 2.877 ppm2 9.526 CV 1 ASSI { 1282} (( segid " " and resid 2 and name HB2 )) (( segid " " and resid 3 and name HN )) 4.700 1.100 1.100 peak 1282 spectrum 1 weight 0.10000E+01 volume 0.23461E-03 ppm1 2.870 ppm2 8.641 CV 1 ASSI { 1284} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 35 and name HD21)) 3.100 0.500 0.500 peak 1284 spectrum 1 weight 0.10000E+01 volume 0.28442E-02 ppm1 2.827 ppm2 7.947 CV 1 ASSI { 1285} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 35 and name HN )) 3.700 0.700 0.700 peak 1285 spectrum 1 weight 0.10000E+01 volume 0.11086E-02 ppm1 2.826 ppm2 7.650 CV 1 ASSI { 1290} (( segid " " and resid 42 and name HB3 )) (( segid " " and resid 53 and name HN )) 4.900 1.200 1.100 peak 1290 spectrum 1 weight 0.10000E+01 volume 0.20409E-03 ppm1 2.818 ppm2 9.074 CV 1 ASSI { 1296} (( segid " " and resid 41 and name HB3 )) (( segid " " and resid 41 and name HE1 )) 4.300 0.900 0.900 peak 1296 spectrum 1 weight 0.10000E+01 volume 0.46867E-03 ppm1 2.708 ppm2 10.026 CV 1 ASSI { 1297} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 40 and name HN )) 2.600 0.300 0.300 peak 1297 spectrum 1 weight 0.10000E+01 volume 0.40978E-02 ppm1 2.708 ppm2 8.333 CV 1 ASSI { 1303} (( segid " " and resid 41 and name HB3 )) (( segid " " and resid 42 and name HN )) 3.900 0.800 0.800 peak 1303 spectrum 1 weight 0.10000E+01 volume 0.49997E-03 ppm1 2.714 ppm2 9.332 CV 1 ASSI { 1304} (( segid " " and resid 41 and name HB3 )) (( segid " " and resid 41 and name HN )) 3.300 0.500 0.500 peak 1304 spectrum 1 weight 0.10000E+01 volume 0.34157E-02 ppm1 2.711 ppm2 8.092 CV 1 ASSI { 1305} (( segid " " and resid 55 and name HA )) (( segid " " and resid 42 and name HD1 )) 4.100 4.100 1.900 peak 1305 spectrum 1 weight 0.10000E+01 volume 0.48155E-03 ppm1 2.690 ppm2 7.560 CV 1 ASSI { 1306} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 15 and name HN )) 4.000 0.800 0.800 peak 1306 spectrum 1 weight 0.10000E+01 volume 0.94288E-03 ppm1 2.714 ppm2 8.689 CV 1 ASSI { 1307} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 35 and name HD21)) 2.700 0.400 0.400 peak 1307 spectrum 1 weight 0.10000E+01 volume 0.13609E-02 ppm1 2.688 ppm2 7.943 CV 1 ASSI { 1309} (( segid " " and resid 55 and name HA )) (( segid " " and resid 56 and name HN )) 3.600 0.600 0.600 peak 1309 spectrum 1 weight 0.10000E+01 volume 0.76285E-03 ppm1 2.691 ppm2 7.828 CV 1 ASSI { 1311} (( segid " " and resid 55 and name HA )) (( segid " " and resid 55 and name HN )) 2.500 0.300 0.300 peak 1311 spectrum 1 weight 0.10000E+01 volume 0.54280E-02 ppm1 2.687 ppm2 7.464 CV 1 ASSI { 1312} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 35 and name HD22)) 3.800 0.700 0.700 peak 1312 spectrum 1 weight 0.10000E+01 volume 0.93183E-03 ppm1 2.689 ppm2 7.218 CV 1 ASSI { 1314} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 43 and name HN )) 3.200 0.500 0.500 peak 1314 spectrum 1 weight 0.10000E+01 volume 0.86967E-03 ppm1 2.687 ppm2 8.962 CV 1 ASSI { 1315} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 35 and name HN )) 2.900 0.400 0.400 peak 1315 spectrum 1 weight 0.10000E+01 volume 0.13305E-02 ppm1 2.688 ppm2 7.650 CV 1 ASSI { 1316} (( segid " " and resid 22 and name HG2 )) (( segid " " and resid 23 and name HN )) 3.300 0.500 0.500 peak 1316 spectrum 1 weight 0.10000E+01 volume 0.21320E-02 ppm1 2.666 ppm2 7.453 CV 1 ASSI { 1319} (( segid " " and resid 22 and name HG2 )) (( segid " " and resid 18 and name HN )) 4.100 0.900 0.900 peak 1319 spectrum 1 weight 0.10000E+01 volume 0.49307E-03 ppm1 2.653 ppm2 8.450 CV 1 ASSI { 1320} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 30 and name HN )) 2.900 0.400 0.400 peak 1320 spectrum 1 weight 0.10000E+01 volume 0.18425E-02 ppm1 2.620 ppm2 8.196 CV 1 ASSI { 1322} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 26 and name HN )) 4.200 0.900 0.900 peak 1322 spectrum 1 weight 0.10000E+01 volume 0.52577E-03 ppm1 2.621 ppm2 8.360 CV 1 ASSI { 1323} (( segid " " and resid 25 and name HG3 )) (( segid " " and resid 25 and name HN )) 4.000 0.800 0.800 peak 1323 spectrum 1 weight 0.10000E+01 volume 0.65652E-03 ppm1 2.591 ppm2 9.526 CV 1 ASSI { 1331} (( segid " " and resid 7 and name HG3 )) (( segid " " and resid 7 and name HN )) 3.800 0.700 0.700 peak 1331 spectrum 1 weight 0.10000E+01 volume 0.66940E-03 ppm1 2.490 ppm2 8.669 CV 1 ASSI { 1336} (( segid " " and resid 3 and name HG2 )) (( segid " " and resid 3 and name HN )) 4.000 0.800 0.800 peak 1336 spectrum 1 weight 0.10000E+01 volume 0.60034E-03 ppm1 2.472 ppm2 8.641 CV 1 OR { 1336} (( segid " " and resid 3 and name HG3 )) (( segid " " and resid 3 and name HN )) ASSI { 1338} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 21 and name HN )) 4.300 0.900 0.900 peak 1338 spectrum 1 weight 0.10000E+01 volume 0.43649E-03 ppm1 2.457 ppm2 7.756 CV 1 ASSI { 1349} (( segid " " and resid 16 and name HG2 )) (( segid " " and resid 17 and name HN )) 5.100 1.300 0.900 peak 1349 spectrum 1 weight 0.10000E+01 volume 0.32315E-03 ppm1 2.289 ppm2 8.106 CV 1 ASSI { 1350} (( segid " " and resid 22 and name HB2 )) (( segid " " and resid 52 and name HN )) 5.000 1.200 1.000 peak 1350 spectrum 1 weight 0.10000E+01 volume 0.35518E-03 ppm1 2.267 ppm2 9.260 CV 1 OR { 1350} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 52 and name HN )) ASSI { 1353} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 22 and name HN )) 2.200 0.200 0.200 peak 1353 spectrum 1 weight 0.10000E+01 volume 0.80614E-02 ppm1 2.268 ppm2 7.788 CV 1 OR { 1353} (( segid " " and resid 22 and name HB2 )) (( segid " " and resid 22 and name HN )) ASSI { 1363} ( segid " " and resid 25 and name HE% ) ( segid " " and resid 57 and name HE% ) 5.200 1.400 0.800 peak 1363 spectrum 1 weight 0.10000E+01 volume 0.19815E-03 ppm1 2.202 ppm2 6.876 CV 1 ASSI { 1366} (( segid " " and resid 46 and name HB )) (( segid " " and resid 47 and name HN )) 3.900 0.800 0.800 peak 1366 spectrum 1 weight 0.10000E+01 volume 0.64453E-03 ppm1 2.141 ppm2 9.467 CV 1 ASSI { 1393} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 21 and name HN )) 3.500 0.600 0.600 peak 1393 spectrum 1 weight 0.10000E+01 volume 0.81672E-03 ppm1 1.989 ppm2 7.758 CV 1 OR { 1393} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 21 and name HN )) ASSI { 1394} (( segid " " and resid 3 and name HB3 )) (( segid " " and resid 3 and name HN )) 3.400 0.600 0.600 peak 1394 spectrum 1 weight 0.10000E+01 volume 0.12978E-02 ppm1 1.966 ppm2 8.641 CV 1 ASSI { 1395} (( segid " " and resid 45 and name HB2 )) (( segid " " and resid 46 and name HN )) 5.300 1.400 0.700 peak 1395 spectrum 1 weight 0.10000E+01 volume 0.23056E-03 ppm1 1.951 ppm2 8.911 CV 1 ASSI { 1409} (( segid " " and resid 43 and name HD3 )) ( segid " " and resid 52 and name HE% ) 3.600 0.700 0.700 peak 1409 spectrum 1 weight 0.10000E+01 volume 0.69840E-03 ppm1 1.333 ppm2 7.437 CV 1 OR { 1409} (( segid " " and resid 43 and name HD2 )) ( segid " " and resid 52 and name HE% ) ASSI { 1411} (( segid " " and resid 60 and name HB3 )) (( segid " " and resid 42 and name HH2 )) 4.800 1.200 1.200 peak 1411 spectrum 1 weight 0.10000E+01 volume 0.32426E-03 ppm1 1.863 ppm2 7.219 CV 1 ASSI { 1412} (( segid " " and resid 50 and name HB2 )) (( segid " " and resid 51 and name HN )) 3.600 0.700 0.700 peak 1412 spectrum 1 weight 0.10000E+01 volume 0.10888E-02 ppm1 1.857 ppm2 8.634 CV 1 ASSI { 1417} (( segid " " and resid 60 and name HB3 )) (( segid " " and resid 42 and name HZ3 )) 4.700 1.100 1.100 peak 1417 spectrum 1 weight 0.10000E+01 volume 0.32190E-03 ppm1 1.852 ppm2 6.722 CV 1 ASSI { 1420} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 19 and name HN )) 4.900 1.200 1.100 peak 1420 spectrum 1 weight 0.10000E+01 volume 0.52713E-03 ppm1 1.841 ppm2 7.782 CV 1 ASSI { 1422} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 33 and name HN )) 2.500 0.300 0.300 peak 1422 spectrum 1 weight 0.10000E+01 volume 0.40684E-02 ppm1 1.827 ppm2 9.036 CV 1 OR { 1422} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 33 and name HN )) ASSI { 1423} (( segid " " and resid 30 and name HB )) (( segid " " and resid 31 and name HN )) 4.600 1.100 1.100 peak 1423 spectrum 1 weight 0.10000E+01 volume 0.26904E-03 ppm1 1.813 ppm2 9.365 CV 1 ASSI { 1427} (( segid " " and resid 30 and name HB )) (( segid " " and resid 30 and name HN )) 2.600 0.300 0.300 peak 1427 spectrum 1 weight 0.10000E+01 volume 0.41080E-02 ppm1 1.810 ppm2 8.196 CV 1 ASSI { 1428} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 17 and name HN )) 3.700 0.700 0.700 peak 1428 spectrum 1 weight 0.10000E+01 volume 0.15879E-02 ppm1 1.804 ppm2 8.106 CV 1 OR { 1428} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 17 and name HN )) ASSI { 1443} (( segid " " and resid 18 and name HD2 )) (( segid " " and resid 18 and name HN )) 4.100 0.800 0.800 peak 1443 spectrum 1 weight 0.10000E+01 volume 0.55707E-03 ppm1 1.733 ppm2 8.451 CV 1 OR { 1443} (( segid " " and resid 18 and name HD3 )) (( segid " " and resid 18 and name HN )) ASSI { 1444} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HN )) 3.000 3.000 3.000 peak 1444 spectrum 1 weight 0.10000E+01 volume 0.20496E-02 ppm1 1.733 ppm2 8.358 CV 1 OR { 1444} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HN )) ASSI { 1445} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 10 and name HN )) 3.000 0.400 0.400 peak 1445 spectrum 1 weight 0.10000E+01 volume 0.42907E-02 ppm1 1.728 ppm2 9.027 CV 1 ASSI { 1450} (( segid " " and resid 6 and name HD3 )) (( segid " " and resid 7 and name HN )) 3.800 0.700 0.700 peak 1450 spectrum 1 weight 0.10000E+01 volume 0.63073E-03 ppm1 1.677 ppm2 8.662 CV 1 OR { 1450} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 7 and name HN )) ASSI { 1465} (( segid " " and resid 61 and name HG )) (( segid " " and resid 61 and name HN )) 2.500 0.300 0.300 peak 1465 spectrum 1 weight 0.10000E+01 volume 0.37886E-02 ppm1 1.645 ppm2 8.515 CV 1 ASSI { 1472} (( segid " " and resid 43 and name HB2 )) (( segid " " and resid 34 and name HN )) 5.000 1.300 1.000 peak 1472 spectrum 1 weight 0.10000E+01 volume 0.50735E-03 ppm1 1.626 ppm2 9.077 CV 1 ASSI { 1477} (( segid " " and resid 18 and name HG2 )) (( segid " " and resid 18 and name HN )) 3.700 0.700 0.700 peak 1477 spectrum 1 weight 0.10000E+01 volume 0.85678E-03 ppm1 1.598 ppm2 8.455 CV 1 ASSI { 1479} (( segid " " and resid 61 and name HB2 )) (( segid " " and resid 10 and name HN )) 5.800 1.700 0.200 peak 1479 spectrum 1 weight 0.10000E+01 volume 0.10492E-03 ppm1 1.568 ppm2 9.024 CV 1 OR { 1479} (( segid " " and resid 61 and name HB3 )) (( segid " " and resid 10 and name HN )) ASSI { 1485} (( segid " " and resid 39 and name HG2 )) (( segid " " and resid 39 and name HN )) 3.000 0.500 0.500 peak 1485 spectrum 1 weight 0.10000E+01 volume 0.16505E-02 ppm1 1.461 ppm2 8.512 CV 1 OR { 1485} (( segid " " and resid 39 and name HG3 )) (( segid " " and resid 39 and name HN )) ASSI { 1489} (( segid " " and resid 59 and name HG2 )) (( segid " " and resid 59 and name HN )) 4.900 1.200 1.100 peak 1489 spectrum 1 weight 0.10000E+01 volume 0.18185E-03 ppm1 1.459 ppm2 8.645 CV 1 ASSI { 1492} ( segid " " and resid 21 and name HB% ) ( segid " " and resid 52 and name HE% ) 4.200 0.900 0.900 peak 1492 spectrum 1 weight 0.10000E+01 volume 0.36498E-03 ppm1 1.452 ppm2 7.436 CV 1 ASSI { 1496} (( segid " " and resid 26 and name HG2 )) (( segid " " and resid 27 and name HN )) 4.300 4.300 1.700 peak 1496 spectrum 1 weight 0.10000E+01 volume 0.42241E-03 ppm1 1.433 ppm2 8.843 CV 1 OR { 1496} (( segid " " and resid 26 and name HG3 )) (( segid " " and resid 27 and name HN )) ASSI { 1499} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 8 and name HN )) 4.000 0.800 0.800 peak 1499 spectrum 1 weight 0.10000E+01 volume 0.30930E-03 ppm1 1.417 ppm2 8.360 CV 1 ASSI { 1516} (( segid " " and resid 43 and name HD3 )) (( segid " " and resid 52 and name HZ )) 4.000 0.800 0.800 peak 1516 spectrum 1 weight 0.10000E+01 volume 0.36187E-03 ppm1 1.331 ppm2 7.384 CV 1 OR { 1516} (( segid " " and resid 43 and name HD2 )) (( segid " " and resid 52 and name HZ )) ASSI { 1526} (( segid " " and resid 43 and name HB3 )) ( segid " " and resid 52 and name HD% ) 5.100 1.300 0.900 peak 1526 spectrum 1 weight 0.10000E+01 volume 0.15161E-03 ppm1 1.283 ppm2 7.167 CV 1 ASSI { 1530} (( segid " " and resid 43 and name HB3 )) (( segid " " and resid 52 and name HZ )) 4.800 1.200 1.200 peak 1530 spectrum 1 weight 0.10000E+01 volume 0.32232E-03 ppm1 1.282 ppm2 7.384 CV 1 ASSI { 1531} (( segid " " and resid 43 and name HB3 )) (( segid " " and resid 44 and name HN )) 5.100 1.300 0.900 peak 1531 spectrum 1 weight 0.10000E+01 volume 0.11496E-03 ppm1 1.281 ppm2 9.382 CV 1 ASSI { 1534} ( segid " " and resid 4 and name HG2%) (( segid " " and resid 5 and name HN )) 5.100 1.300 0.900 peak 1534 spectrum 1 weight 0.10000E+01 volume 0.14668E-03 ppm1 1.215 ppm2 8.444 CV 1 ASSI { 1539} ( segid " " and resid 56 and name HB% ) (( segid " " and resid 55 and name HN )) 4.700 1.100 1.100 peak 1539 spectrum 1 weight 0.10000E+01 volume 0.34041E-03 ppm1 1.199 ppm2 7.458 CV 1 ASSI { 1541} ( segid " " and resid 56 and name HB% ) ( segid " " and resid 57 and name HE% ) 4.300 0.900 0.900 peak 1541 spectrum 1 weight 0.10000E+01 volume 0.25957E-03 ppm1 1.199 ppm2 6.877 CV 1 ASSI { 1549} ( segid " " and resid 32 and name HG2%) (( segid " " and resid 7 and name HN )) 4.500 1.000 1.000 peak 1549 spectrum 1 weight 0.10000E+01 volume 0.51792E-03 ppm1 1.153 ppm2 8.678 CV 1 ASSI { 1551} (( segid " " and resid 33 and name HG )) (( segid " " and resid 35 and name HN )) 5.300 1.400 0.700 peak 1551 spectrum 1 weight 0.10000E+01 volume 0.28906E-03 ppm1 1.153 ppm2 7.649 CV 1 ASSI { 1553} (( segid " " and resid 30 and name HG13)) (( segid " " and resid 31 and name HN )) 5.400 1.500 0.600 peak 1553 spectrum 1 weight 0.10000E+01 volume 0.20800E-03 ppm1 1.142 ppm2 9.365 CV 1 OR { 1553} (( segid " " and resid 30 and name HG12)) (( segid " " and resid 31 and name HN )) ASSI { 1571} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 42 and name HH2 )) 5.300 1.400 0.700 peak 1571 spectrum 1 weight 0.10000E+01 volume 0.17969E-03 ppm1 1.050 ppm2 7.222 CV 1 ASSI { 1578} ( segid " " and resid 46 and name HG2%) (( segid " " and resid 47 and name HD21)) 5.300 1.400 0.700 peak 1578 spectrum 1 weight 0.10000E+01 volume 0.19230E-03 ppm1 0.970 ppm2 7.639 CV 1 ASSI { 1579} ( segid " " and resid 46 and name HG2%) (( segid " " and resid 47 and name HD22)) 5.600 1.600 0.400 peak 1579 spectrum 1 weight 0.10000E+01 volume 0.14705E-03 ppm1 0.972 ppm2 7.029 CV 1 ASSI { 1585} ( segid " " and resid 31 and name HD1%) (( segid " " and resid 26 and name HN )) 4.800 1.200 1.200 peak 1585 spectrum 1 weight 0.10000E+01 volume 0.26739E-03 ppm1 0.882 ppm2 8.358 CV 1 ASSI { 1591} ( segid " " and resid 44 and name HG1%) (( segid " " and resid 35 and name HN )) 5.600 1.600 0.400 peak 1591 spectrum 1 weight 0.10000E+01 volume 0.11662E-03 ppm1 0.864 ppm2 7.646 CV 1 ASSI { 1592} ( segid " " and resid 44 and name HG1%) (( segid " " and resid 9 and name HN )) 2.400 2.400 3.600 peak 1592 spectrum 1 weight 0.10000E+01 volume 0.14157E-02 ppm1 0.864 ppm2 9.170 CV 1 ASSI { 1597} ( segid " " and resid 10 and name HD1%) (( segid " " and resid 59 and name HN )) 5.100 1.300 0.900 peak 1597 spectrum 1 weight 0.10000E+01 volume 0.16265E-03 ppm1 0.865 ppm2 8.639 CV 1 ASSI { 1599} ( segid " " and resid 44 and name HG1%) (( segid " " and resid 43 and name HN )) 4.400 0.900 0.900 peak 1599 spectrum 1 weight 0.10000E+01 volume 0.13738E-03 ppm1 0.861 ppm2 8.961 CV 1 ASSI { 1602} ( segid " " and resid 10 and name HD2%) (( segid " " and resid 12 and name HN )) 4.800 1.200 1.200 peak 1602 spectrum 1 weight 0.10000E+01 volume 0.25939E-03 ppm1 0.824 ppm2 9.258 CV 1 ASSI { 1609} ( segid " " and resid 44 and name HG2%) (( segid " " and resid 53 and name HN )) 3.100 0.500 0.500 peak 1609 spectrum 1 weight 0.10000E+01 volume 0.23208E-02 ppm1 0.818 ppm2 9.083 CV 1 ASSI { 1614} (( segid " " and resid 54 and name HB2 )) (( segid " " and resid 56 and name HN )) 3.900 0.800 0.800 peak 1614 spectrum 1 weight 0.10000E+01 volume 0.27821E-03 ppm1 0.800 ppm2 7.827 CV 1 ASSI { 1617} ( segid " " and resid 8 and name HD2%) (( segid " " and resid 31 and name HN )) 4.100 0.800 0.800 peak 1617 spectrum 1 weight 0.10000E+01 volume 0.47051E-03 ppm1 0.779 ppm2 9.365 CV 1 ASSI { 1620} ( segid " " and resid 58 and name HG2%) (( segid " " and resid 56 and name HN )) 3.100 3.100 2.900 peak 1620 spectrum 1 weight 0.10000E+01 volume 0.28506E-03 ppm1 0.775 ppm2 7.829 CV 1 ASSI { 1623} ( segid " " and resid 58 and name HG1%) ( segid " " and resid 15 and name HD% ) 3.800 3.800 2.200 peak 1623 spectrum 1 weight 0.10000E+01 volume 0.83099E-04 ppm1 0.776 ppm2 7.349 CV 1 OR { 1623} ( segid " " and resid 58 and name HG2%) ( segid " " and resid 15 and name HD% ) ASSI { 1624} ( segid " " and resid 58 and name HG2%) (( segid " " and resid 42 and name HH2 )) 4.200 0.900 0.900 peak 1624 spectrum 1 weight 0.10000E+01 volume 0.51887E-03 ppm1 0.775 ppm2 7.225 CV 1 ASSI { 1635} ( segid " " and resid 34 and name HD2%) (( segid " " and resid 50 and name HE21)) 4.500 4.500 1.500 peak 1635 spectrum 1 weight 0.10000E+01 volume 0.21555E-03 ppm1 0.752 ppm2 7.216 CV 1 ASSI { 1637} ( segid " " and resid 34 and name HD2%) (( segid " " and resid 35 and name HN )) 5.700 1.600 0.300 peak 1637 spectrum 1 weight 0.10000E+01 volume 0.15916E-03 ppm1 0.750 ppm2 7.650 CV 1 ASSI { 1642} ( segid " " and resid 33 and name HD2%) (( segid " " and resid 42 and name HZ3 )) 3.500 0.600 0.600 peak 1642 spectrum 1 weight 0.10000E+01 volume 0.11491E-02 ppm1 0.711 ppm2 6.722 CV 1 ASSI { 1657} ( segid " " and resid 23 and name HG1%) (( segid " " and resid 50 and name HN )) 4.800 1.200 1.200 peak 1657 spectrum 1 weight 0.10000E+01 volume 0.15437E-03 ppm1 0.703 ppm2 8.550 CV 1 ASSI { 1677} ( segid " " and resid 33 and name HD1%) (( segid " " and resid 34 and name HN )) 5.500 1.500 0.500 peak 1677 spectrum 1 weight 0.10000E+01 volume 0.19985E-03 ppm1 0.394 ppm2 9.069 CV 1 ASSI { 1678} ( segid " " and resid 33 and name HD1%) (( segid " " and resid 35 and name HN )) 5.700 1.600 0.300 peak 1678 spectrum 1 weight 0.10000E+01 volume 0.12780E-03 ppm1 0.393 ppm2 7.650 CV 1 ASSI { 1679} ( segid " " and resid 33 and name HD1%) (( segid " " and resid 42 and name HH2 )) 5.700 1.600 0.300 peak 1679 spectrum 1 weight 0.10000E+01 volume 0.61231E-04 ppm1 0.395 ppm2 7.222 CV 1 ASSI { 1685} ( segid " " and resid 55 and name HB% ) (( segid " " and resid 57 and name HN )) 4.600 1.100 1.100 peak 1685 spectrum 1 weight 0.10000E+01 volume 0.27545E-03 ppm1 -0.065 ppm2 7.744 CV 1 ASSI { 1689} ( segid " " and resid 55 and name HB% ) (( segid " " and resid 42 and name HZ3 )) 5.200 1.400 0.800 peak 1689 spectrum 1 weight 0.10000E+01 volume 0.94516E-04 ppm1 -0.063 ppm2 6.724 CV 1 ASSI { 1697} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HB2 )) 3.800 3.800 2.200 peak 1697 spectrum 1 weight 0.10000E+01 volume 0.54416E-03 ppm1 4.465 ppm2 2.186 CV 1 ASSI { 1698} (( segid " " and resid 61 and name HA )) ( segid " " and resid 61 and name HD2%) 2.600 0.300 0.300 peak 1698 spectrum 1 weight 0.10000E+01 volume 0.37904E-02 ppm1 4.461 ppm2 0.886 CV 1 ASSI { 1700} (( segid " " and resid 33 and name HA )) ( segid " " and resid 33 and name HD2%) 2.700 2.700 3.300 peak 1700 spectrum 1 weight 0.10000E+01 volume 0.21012E-02 ppm1 4.411 ppm2 0.714 CV 1 ASSI { 1704} (( segid " " and resid 4 and name HA )) ( segid " " and resid 4 and name HG2%) 3.300 3.300 2.700 peak 1704 spectrum 1 weight 0.10000E+01 volume 0.12246E-02 ppm1 4.295 ppm2 1.218 CV 1 ASSI { 1706} (( segid " " and resid 37 and name HB )) ( segid " " and resid 37 and name HG2%) 2.500 0.300 0.300 peak 1706 spectrum 1 weight 0.10000E+01 volume 0.53220E-02 ppm1 4.278 ppm2 1.325 CV 1 ASSI { 1707} (( segid " " and resid 39 and name HA )) (( segid " " and resid 39 and name HB2 )) 2.800 0.400 0.400 peak 1707 spectrum 1 weight 0.10000E+01 volume 0.27517E-02 ppm1 4.255 ppm2 1.849 CV 1 ASSI { 1710} (( segid " " and resid 4 and name HB )) ( segid " " and resid 4 and name HG2%) 2.800 2.800 3.200 peak 1710 spectrum 1 weight 0.10000E+01 volume 0.29093E-02 ppm1 4.230 ppm2 1.217 CV 1 ASSI { 1711} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 19 and name HA )) 2.800 0.400 0.400 peak 1711 spectrum 1 weight 0.10000E+01 volume 0.26615E-02 ppm1 4.128 ppm2 4.897 CV 1 ASSI { 1713} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 20 and name HD3 )) 3.600 0.600 0.600 peak 1713 spectrum 1 weight 0.10000E+01 volume 0.25583E-02 ppm1 4.129 ppm2 3.780 CV 1 ASSI { 1714} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 19 and name HB3 )) 2.000 0.200 0.200 peak 1714 spectrum 1 weight 0.10000E+01 volume 0.96035E-02 ppm1 4.129 ppm2 3.655 CV 1 ASSI { 1715} (( segid " " and resid 1 and name HA )) (( segid " " and resid 1 and name HB3 )) 3.200 3.200 2.800 peak 1715 spectrum 1 weight 0.10000E+01 volume 0.12697E-02 ppm1 4.139 ppm2 2.179 CV 1 OR { 1715} (( segid " " and resid 1 and name HA )) (( segid " " and resid 1 and name HB2 )) ASSI { 1716} (( segid " " and resid 17 and name HA )) (( segid " " and resid 22 and name HG2 )) 3.800 0.700 0.700 peak 1716 spectrum 1 weight 0.10000E+01 volume 0.10755E-02 ppm1 4.096 ppm2 2.662 CV 1 ASSI { 1718} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HB2 )) 2.400 0.300 0.300 peak 1718 spectrum 1 weight 0.10000E+01 volume 0.50320E-02 ppm1 4.095 ppm2 2.254 CV 1 ASSI { 1719} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HB3 )) 2.600 0.300 0.300 peak 1719 spectrum 1 weight 0.10000E+01 volume 0.33469E-02 ppm1 4.095 ppm2 1.849 CV 1 ASSI { 1720} (( segid " " and resid 32 and name HB )) (( segid " " and resid 32 and name HA )) 3.200 0.500 0.500 peak 1720 spectrum 1 weight 0.10000E+01 volume 0.11882E-02 ppm1 4.076 ppm2 4.629 CV 1 ASSI { 1721} (( segid " " and resid 32 and name HB )) (( segid " " and resid 45 and name HB2 )) 3.700 0.700 0.700 peak 1721 spectrum 1 weight 0.10000E+01 volume 0.36314E-02 ppm1 4.072 ppm2 1.962 CV 1 ASSI { 1722} (( segid " " and resid 32 and name HB )) (( segid " " and resid 45 and name HB3 )) 3.000 3.000 3.000 peak 1722 spectrum 1 weight 0.10000E+01 volume 0.10124E-02 ppm1 4.072 ppm2 1.876 CV 1 ASSI { 1723} (( segid " " and resid 32 and name HB )) ( segid " " and resid 32 and name HG2%) 2.300 0.300 0.300 peak 1723 spectrum 1 weight 0.10000E+01 volume 0.68276E-02 ppm1 4.072 ppm2 1.155 CV 1 ASSI { 1724} (( segid " " and resid 24 and name HB )) (( segid " " and resid 24 and name HA )) 3.300 0.600 0.600 peak 1724 spectrum 1 weight 0.10000E+01 volume 0.98061E-03 ppm1 4.014 ppm2 5.031 CV 1 ASSI { 1725} (( segid " " and resid 56 and name HA )) ( segid " " and resid 56 and name HB% ) 2.300 0.300 0.300 peak 1725 spectrum 1 weight 0.10000E+01 volume 0.11413E-01 ppm1 4.024 ppm2 1.202 CV 1 ASSI { 1726} (( segid " " and resid 24 and name HB )) (( segid " " and resid 23 and name HA )) 4.400 1.000 1.000 peak 1726 spectrum 1 weight 0.10000E+01 volume 0.84482E-03 ppm1 4.013 ppm2 4.554 CV 1 ASSI { 1727} (( segid " " and resid 24 and name HB )) ( segid " " and resid 24 and name HG2%) 2.300 0.300 0.300 peak 1727 spectrum 1 weight 0.10000E+01 volume 0.77484E-02 ppm1 4.014 ppm2 1.337 CV 1 ASSI { 1730} (( segid " " and resid 36 and name HA )) (( segid " " and resid 36 and name HB2 )) 2.600 0.300 0.300 peak 1730 spectrum 1 weight 0.10000E+01 volume 0.45444E-02 ppm1 4.005 ppm2 2.884 CV 1 ASSI { 1731} (( segid " " and resid 36 and name HA )) (( segid " " and resid 36 and name HB3 )) 2.500 0.300 0.300 peak 1731 spectrum 1 weight 0.10000E+01 volume 0.45901E-02 ppm1 4.005 ppm2 2.068 CV 1 ASSI { 1732} (( segid " " and resid 36 and name HA )) ( segid " " and resid 33 and name HD2%) 3.300 0.500 0.500 peak 1732 spectrum 1 weight 0.10000E+01 volume 0.12582E-02 ppm1 4.006 ppm2 0.712 CV 1 ASSI { 1735} (( segid " " and resid 37 and name HA )) (( segid " " and resid 37 and name HB )) 2.500 0.300 0.300 peak 1735 spectrum 1 weight 0.10000E+01 volume 0.53634E-02 ppm1 3.985 ppm2 4.279 CV 1 ASSI { 1736} (( segid " " and resid 37 and name HA )) ( segid " " and resid 37 and name HG2%) 2.800 0.400 0.400 peak 1736 spectrum 1 weight 0.10000E+01 volume 0.60218E-02 ppm1 3.985 ppm2 1.326 CV 1 ASSI { 1737} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HB2 )) 3.200 0.500 0.500 peak 1737 spectrum 1 weight 0.10000E+01 volume 0.22480E-02 ppm1 3.924 ppm2 1.208 CV 1 ASSI { 1738} (( segid " " and resid 51 and name HA2 )) (( segid " " and resid 22 and name HA )) 4.300 0.900 0.900 peak 1738 spectrum 1 weight 0.10000E+01 volume 0.75825E-03 ppm1 3.916 ppm2 5.459 CV 1 OR { 1738} (( segid " " and resid 51 and name HA1 )) (( segid " " and resid 22 and name HA )) ASSI { 1740} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HB3 )) 2.500 0.300 0.300 peak 1740 spectrum 1 weight 0.10000E+01 volume 0.41807E-02 ppm1 3.925 ppm2 0.759 CV 1 ASSI { 1741} (( segid " " and resid 12 and name HA )) ( segid " " and resid 12 and name HD2%) 2.200 0.200 0.200 peak 1741 spectrum 1 weight 0.10000E+01 volume 0.10124E-01 ppm1 3.926 ppm2 0.647 CV 1 ASSI { 1742} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HG )) 3.400 0.600 0.600 peak 1742 spectrum 1 weight 0.10000E+01 volume 0.11312E-02 ppm1 3.923 ppm2 1.390 CV 1 ASSI { 1743} (( segid " " and resid 12 and name HA )) (( segid " " and resid 27 and name HG3 )) 3.700 0.700 0.700 peak 1743 spectrum 1 weight 0.10000E+01 volume 0.97602E-03 ppm1 3.924 ppm2 1.120 CV 1 OR { 1743} (( segid " " and resid 12 and name HA )) (( segid " " and resid 27 and name HG2 )) ASSI { 1744} (( segid " " and resid 51 and name HA2 )) ( segid " " and resid 23 and name HG1%) 2.700 2.700 3.300 peak 1744 spectrum 1 weight 0.10000E+01 volume 0.34534E-02 ppm1 3.924 ppm2 0.708 CV 1 OR { 1744} (( segid " " and resid 51 and name HA1 )) ( segid " " and resid 23 and name HG1%) ASSI { 1745} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 19 and name HA )) 2.400 0.300 0.300 peak 1745 spectrum 1 weight 0.10000E+01 volume 0.71267E-02 ppm1 3.874 ppm2 4.897 CV 1 ASSI { 1746} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HA )) 4.000 0.800 0.800 peak 1746 spectrum 1 weight 0.10000E+01 volume 0.62658E-03 ppm1 3.877 ppm2 4.533 CV 1 ASSI { 1747} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 19 and name HB2 )) 2.600 0.300 0.300 peak 1747 spectrum 1 weight 0.10000E+01 volume 0.28631E-02 ppm1 3.874 ppm2 4.131 CV 1 ASSI { 1749} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 19 and name HB3 )) 3.800 0.700 0.700 peak 1749 spectrum 1 weight 0.10000E+01 volume 0.12343E-02 ppm1 3.874 ppm2 3.657 CV 1 ASSI { 1750} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HB3 )) 4.600 1.000 1.000 peak 1750 spectrum 1 weight 0.10000E+01 volume 0.47190E-03 ppm1 3.871 ppm2 2.462 CV 1 ASSI { 1751} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HB2 )) 3.800 0.700 0.700 peak 1751 spectrum 1 weight 0.10000E+01 volume 0.16910E-02 ppm1 3.872 ppm2 2.084 CV 1 ASSI { 1752} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HG3 )) 2.600 2.600 3.400 peak 1752 spectrum 1 weight 0.10000E+01 volume 0.35629E-02 ppm1 3.873 ppm2 1.992 CV 1 OR { 1752} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HG2 )) ASSI { 1753} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 19 and name HA )) 2.600 0.300 0.300 peak 1753 spectrum 1 weight 0.10000E+01 volume 0.40137E-02 ppm1 3.778 ppm2 4.897 CV 1 ASSI { 1755} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HD2 )) 1.700 0.100 0.500 peak 1755 spectrum 1 weight 0.10000E+01 volume 0.28303E-01 ppm1 3.778 ppm2 3.875 CV 1 ASSI { 1756} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HG2 )) 2.700 0.400 0.400 peak 1756 spectrum 1 weight 0.10000E+01 volume 0.32355E-02 ppm1 3.776 ppm2 1.992 CV 1 OR { 1756} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HG3 )) ASSI { 1758} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 38 and name HB3 )) 1.800 0.200 0.400 peak 1758 spectrum 1 weight 0.10000E+01 volume 0.19566E-01 ppm1 3.762 ppm2 2.897 CV 1 ASSI { 1759} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HB2 )) 3.500 0.600 0.600 peak 1759 spectrum 1 weight 0.10000E+01 volume 0.24144E-02 ppm1 3.773 ppm2 2.083 CV 1 ASSI { 1760} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 38 and name HA )) 2.900 0.400 0.400 peak 1760 spectrum 1 weight 0.10000E+01 volume 0.20234E-02 ppm1 3.762 ppm2 4.854 CV 1 ASSI { 1763} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 20 and name HD3 )) 4.000 0.800 0.800 peak 1763 spectrum 1 weight 0.10000E+01 volume 0.18379E-02 ppm1 3.653 ppm2 3.779 CV 1 ASSI { 1764} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 19 and name HA )) 2.800 0.400 0.400 peak 1764 spectrum 1 weight 0.10000E+01 volume 0.28904E-02 ppm1 3.652 ppm2 4.897 CV 1 ASSI { 1767} (( segid " " and resid 54 and name HA )) (( segid " " and resid 41 and name HA )) 2.800 0.400 0.400 peak 1767 spectrum 1 weight 0.10000E+01 volume 0.27020E-02 ppm1 3.603 ppm2 5.084 CV 1 ASSI { 1768} (( segid " " and resid 54 and name HA )) (( segid " " and resid 55 and name HA )) 4.300 0.900 0.900 peak 1768 spectrum 1 weight 0.10000E+01 volume 0.58699E-03 ppm1 3.604 ppm2 2.693 CV 1 ASSI { 1769} (( segid " " and resid 54 and name HA )) (( segid " " and resid 54 and name HB3 )) 2.400 0.300 0.300 peak 1769 spectrum 1 weight 0.10000E+01 volume 0.47880E-02 ppm1 3.603 ppm2 1.328 CV 1 ASSI { 1770} (( segid " " and resid 54 and name HA )) (( segid " " and resid 54 and name HB2 )) 2.900 2.900 3.100 peak 1770 spectrum 1 weight 0.10000E+01 volume 0.31848E-02 ppm1 3.603 ppm2 0.795 CV 1 ASSI { 1771} (( segid " " and resid 54 and name HA )) (( segid " " and resid 54 and name HG2 )) 4.000 0.800 0.800 peak 1771 spectrum 1 weight 0.10000E+01 volume 0.75227E-03 ppm1 3.603 ppm2 0.675 CV 1 OR { 1771} (( segid " " and resid 54 and name HA )) (( segid " " and resid 54 and name HG3 )) ASSI { 1772} (( segid " " and resid 54 and name HA )) ( segid " " and resid 55 and name HB% ) 4.200 0.900 0.900 peak 1772 spectrum 1 weight 0.10000E+01 volume 0.12969E-02 ppm1 3.603 ppm2 -0.065 CV 1 ASSI { 1774} (( segid " " and resid 28 and name HA2 )) (( segid " " and resid 28 and name HA1 )) 1.700 0.100 0.500 peak 1774 spectrum 1 weight 0.10000E+01 volume 0.29816E-01 ppm1 3.536 ppm2 4.480 CV 1 ASSI { 1775} (( segid " " and resid 28 and name HA2 )) (( segid " " and resid 27 and name HA )) 3.700 0.700 0.700 peak 1775 spectrum 1 weight 0.10000E+01 volume 0.13172E-02 ppm1 3.538 ppm2 3.298 CV 1 ASSI { 1776} (( segid " " and resid 28 and name HA2 )) (( segid " " and resid 27 and name HG2 )) 3.400 0.600 0.600 peak 1776 spectrum 1 weight 0.10000E+01 volume 0.54694E-03 ppm1 3.537 ppm2 1.118 CV 1 ASSI { 1778} (( segid " " and resid 28 and name HA2 )) ( segid " " and resid 11 and name HB% ) 4.500 1.000 1.000 peak 1778 spectrum 1 weight 0.10000E+01 volume 0.49168E-03 ppm1 3.537 ppm2 1.675 CV 1 ASSI { 1780} (( segid " " and resid 57 and name HB2 )) (( segid " " and resid 57 and name HA )) 3.800 3.800 2.200 peak 1780 spectrum 1 weight 0.10000E+01 volume 0.45049E-03 ppm1 3.390 ppm2 4.761 CV 1 ASSI { 1782} (( segid " " and resid 57 and name HB2 )) ( segid " " and resid 58 and name HG1%) 3.200 0.500 0.500 peak 1782 spectrum 1 weight 0.10000E+01 volume 0.14184E-02 ppm1 3.390 ppm2 0.777 CV 1 ASSI { 1784} (( segid " " and resid 57 and name HB2 )) (( segid " " and resid 57 and name HB3 )) 1.800 0.200 0.400 peak 1784 spectrum 1 weight 0.10000E+01 volume 0.16625E-01 ppm1 3.394 ppm2 3.047 CV 1 ASSI { 1785} (( segid " " and resid 57 and name HB2 )) ( segid " " and resid 25 and name HE% ) 2.800 0.400 0.400 peak 1785 spectrum 1 weight 0.10000E+01 volume 0.46500E-02 ppm1 3.390 ppm2 2.206 CV 1 ASSI { 1787} (( segid " " and resid 49 and name HD3 )) (( segid " " and resid 49 and name HB2 )) 2.700 0.400 0.400 peak 1787 spectrum 1 weight 0.10000E+01 volume 0.36154E-02 ppm1 3.311 ppm2 1.902 CV 1 OR { 1787} (( segid " " and resid 49 and name HD3 )) (( segid " " and resid 49 and name HB3 )) OR { 1787} (( segid " " and resid 49 and name HD2 )) (( segid " " and resid 49 and name HB2 )) OR { 1787} (( segid " " and resid 49 and name HD2 )) (( segid " " and resid 49 and name HB3 )) ASSI { 1788} (( segid " " and resid 49 and name HD2 )) (( segid " " and resid 49 and name HG2 )) 2.600 0.300 0.300 peak 1788 spectrum 1 weight 0.10000E+01 volume 0.45583E-02 ppm1 3.310 ppm2 1.747 CV 1 OR { 1788} (( segid " " and resid 49 and name HD3 )) (( segid " " and resid 49 and name HG2 )) ASSI { 1790} (( segid " " and resid 49 and name HD3 )) (( segid " " and resid 49 and name HA )) 3.900 0.800 0.800 peak 1790 spectrum 1 weight 0.10000E+01 volume 0.11247E-02 ppm1 3.309 ppm2 4.699 CV 1 OR { 1790} (( segid " " and resid 49 and name HD2 )) (( segid " " and resid 49 and name HA )) ASSI { 1792} (( segid " " and resid 49 and name HD2 )) ( segid " " and resid 23 and name HG2%) 4.500 1.000 1.000 peak 1792 spectrum 1 weight 0.10000E+01 volume 0.33747E-03 ppm1 3.310 ppm2 0.630 CV 1 OR { 1792} (( segid " " and resid 49 and name HD3 )) ( segid " " and resid 23 and name HG2%) ASSI { 1793} (( segid " " and resid 27 and name HA )) (( segid " " and resid 29 and name HB2 )) 4.100 0.800 0.800 peak 1793 spectrum 1 weight 0.10000E+01 volume 0.45569E-03 ppm1 3.298 ppm2 2.893 CV 1 ASSI { 1797} (( segid " " and resid 27 and name HA )) (( segid " " and resid 13 and name HA )) 4.500 1.000 1.000 peak 1797 spectrum 1 weight 0.10000E+01 volume 0.44316E-03 ppm1 3.296 ppm2 4.624 CV 1 ASSI { 1798} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HB3 )) 2.500 0.300 0.300 peak 1798 spectrum 1 weight 0.10000E+01 volume 0.41763E-02 ppm1 3.295 ppm2 1.488 CV 1 OR { 1798} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HB2 )) ASSI { 1799} (( segid " " and resid 27 and name HA )) (( segid " " and resid 28 and name HA1 )) 5.100 1.300 0.900 peak 1799 spectrum 1 weight 0.10000E+01 volume 0.32595E-03 ppm1 3.293 ppm2 4.479 CV 1 ASSI { 1800} (( segid " " and resid 27 and name HA )) ( segid " " and resid 25 and name HE% ) 3.300 3.300 2.700 peak 1800 spectrum 1 weight 0.10000E+01 volume 0.19092E-03 ppm1 3.293 ppm2 2.208 CV 1 ASSI { 1801} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HG2 )) 2.900 0.400 0.400 peak 1801 spectrum 1 weight 0.10000E+01 volume 0.51931E-02 ppm1 3.295 ppm2 1.121 CV 1 OR { 1801} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HG3 )) ASSI { 1802} (( segid " " and resid 27 and name HA )) (( segid " " and resid 26 and name HA )) 4.700 1.100 1.100 peak 1802 spectrum 1 weight 0.10000E+01 volume 0.29750E-03 ppm1 3.295 ppm2 4.890 CV 1 ASSI { 1805} (( segid " " and resid 52 and name HB2 )) (( segid " " and resid 22 and name HA )) 3.800 0.700 0.700 peak 1805 spectrum 1 weight 0.10000E+01 volume 0.36574E-03 ppm1 3.194 ppm2 5.460 CV 1 ASSI { 1806} (( segid " " and resid 52 and name HB2 )) (( segid " " and resid 41 and name HB2 )) 4.100 0.800 0.800 peak 1806 spectrum 1 weight 0.10000E+01 volume 0.29161E-02 ppm1 3.191 ppm2 2.888 CV 1 ASSI { 1809} (( segid " " and resid 48 and name HB2 )) (( segid " " and resid 48 and name HA )) 2.700 0.400 0.400 peak 1809 spectrum 1 weight 0.10000E+01 volume 0.39643E-02 ppm1 3.119 ppm2 4.503 CV 1 ASSI { 1811} (( segid " " and resid 48 and name HB2 )) (( segid " " and resid 48 and name HB3 )) 1.800 0.200 0.400 peak 1811 spectrum 1 weight 0.10000E+01 volume 0.24718E-01 ppm1 3.119 ppm2 3.000 CV 1 ASSI { 1812} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HA )) 2.500 0.300 0.300 peak 1812 spectrum 1 weight 0.10000E+01 volume 0.42097E-02 ppm1 3.075 ppm2 4.726 CV 1 ASSI { 1813} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 25 and name HG2 )) 3.300 0.500 0.500 peak 1813 spectrum 1 weight 0.10000E+01 volume 0.26358E-02 ppm1 3.075 ppm2 2.743 CV 1 ASSI { 1814} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 25 and name HG3 )) 4.300 0.900 0.900 peak 1814 spectrum 1 weight 0.10000E+01 volume 0.55476E-03 ppm1 3.074 ppm2 2.595 CV 1 ASSI { 1815} (( segid " " and resid 15 and name HB2 )) ( segid " " and resid 25 and name HE% ) 2.200 0.300 0.300 peak 1815 spectrum 1 weight 0.10000E+01 volume 0.66434E-02 ppm1 3.073 ppm2 2.205 CV 1 ASSI { 1816} (( segid " " and resid 15 and name HB2 )) ( segid " " and resid 53 and name HG1%) 4.500 1.000 1.000 peak 1816 spectrum 1 weight 0.10000E+01 volume 0.34948E-03 ppm1 3.074 ppm2 1.130 CV 1 ASSI { 1817} (( segid " " and resid 47 and name HB2 )) (( segid " " and resid 47 and name HA )) 2.600 0.300 0.300 peak 1817 spectrum 1 weight 0.10000E+01 volume 0.47143E-02 ppm1 3.064 ppm2 4.345 CV 1 ASSI { 1818} (( segid " " and resid 47 and name HB2 )) (( segid " " and resid 48 and name HA )) 4.200 0.900 0.900 peak 1818 spectrum 1 weight 0.10000E+01 volume 0.44297E-03 ppm1 3.065 ppm2 4.503 CV 1 ASSI { 1819} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HB3 )) 1.500 0.100 0.700 peak 1819 spectrum 1 weight 0.10000E+01 volume 0.37195E-01 ppm1 3.066 ppm2 2.883 CV 1 ASSI { 1820} (( segid " " and resid 47 and name HB2 )) ( segid " " and resid 46 and name HG1%) 6.000 2.200 0.000 peak 1820 spectrum 1 weight 0.10000E+01 volume 0.68735E-04 ppm1 3.071 ppm2 1.051 CV 1 ASSI { 1822} (( segid " " and resid 18 and name HE3 )) (( segid " " and resid 18 and name HD2 )) 2.500 2.500 3.500 peak 1822 spectrum 1 weight 0.10000E+01 volume 0.52897E-02 ppm1 3.067 ppm2 1.733 CV 1 OR { 1822} (( segid " " and resid 18 and name HE3 )) (( segid " " and resid 18 and name HD3 )) OR { 1822} (( segid " " and resid 18 and name HE2 )) (( segid " " and resid 18 and name HD2 )) OR { 1822} (( segid " " and resid 18 and name HE2 )) (( segid " " and resid 18 and name HD3 )) ASSI { 1823} (( segid " " and resid 15 and name HB2 )) ( segid " " and resid 53 and name HG2%) 4.600 4.600 1.400 peak 1823 spectrum 1 weight 0.10000E+01 volume 0.42236E-03 ppm1 3.067 ppm2 0.706 CV 1 ASSI { 1826} (( segid " " and resid 39 and name HE3 )) (( segid " " and resid 39 and name HB3 )) 4.100 0.800 0.800 peak 1826 spectrum 1 weight 0.10000E+01 volume 0.85172E-03 ppm1 3.056 ppm2 1.787 CV 1 OR { 1826} (( segid " " and resid 39 and name HE2 )) (( segid " " and resid 39 and name HB3 )) ASSI { 1827} (( segid " " and resid 57 and name HB3 )) ( segid " " and resid 58 and name HG1%) 2.800 0.400 0.400 peak 1827 spectrum 1 weight 0.10000E+01 volume 0.25967E-02 ppm1 3.044 ppm2 0.776 CV 1 ASSI { 1828} (( segid " " and resid 18 and name HE2 )) (( segid " " and resid 18 and name HG2 )) 4.200 4.200 1.800 peak 1828 spectrum 1 weight 0.10000E+01 volume 0.31629E-03 ppm1 3.061 ppm2 1.600 CV 1 OR { 1828} (( segid " " and resid 18 and name HE3 )) (( segid " " and resid 18 and name HG2 )) ASSI { 1829} (( segid " " and resid 42 and name HB2 )) (( segid " " and resid 52 and name HB2 )) 4.300 4.300 1.700 peak 1829 spectrum 1 weight 0.10000E+01 volume 0.87426E-03 ppm1 3.015 ppm2 3.193 CV 1 ASSI { 1830} (( segid " " and resid 39 and name HE3 )) (( segid " " and resid 39 and name HG3 )) 3.000 3.000 3.000 peak 1830 spectrum 1 weight 0.10000E+01 volume 0.21850E-02 ppm1 3.047 ppm2 1.469 CV 1 OR { 1830} (( segid " " and resid 39 and name HE2 )) (( segid " " and resid 39 and name HG2 )) OR { 1830} (( segid " " and resid 39 and name HE2 )) (( segid " " and resid 39 and name HG3 )) OR { 1830} (( segid " " and resid 39 and name HE3 )) (( segid " " and resid 39 and name HG2 )) ASSI { 1832} (( segid " " and resid 13 and name HB2 )) (( segid " " and resid 13 and name HA )) 2.800 0.400 0.400 peak 1832 spectrum 1 weight 0.10000E+01 volume 0.51380E-02 ppm1 3.033 ppm2 4.623 CV 1 ASSI { 1834} (( segid " " and resid 39 and name HE3 )) (( segid " " and resid 40 and name HB2 )) 2.300 2.300 3.700 peak 1834 spectrum 1 weight 0.10000E+01 volume 0.15207E-02 ppm1 3.040 ppm2 2.706 CV 1 OR { 1834} (( segid " " and resid 39 and name HE2 )) (( segid " " and resid 40 and name HB2 )) ASSI { 1836} (( segid " " and resid 42 and name HB2 )) (( segid " " and resid 36 and name HA )) 4.500 1.000 1.000 peak 1836 spectrum 1 weight 0.10000E+01 volume 0.34993E-03 ppm1 3.008 ppm2 4.007 CV 1 ASSI { 1837} (( segid " " and resid 26 and name HE2 )) (( segid " " and resid 14 and name HB3 )) 3.200 3.200 2.800 peak 1837 spectrum 1 weight 0.10000E+01 volume 0.17904E-02 ppm1 3.020 ppm2 2.702 CV 1 OR { 1837} (( segid " " and resid 26 and name HE3 )) (( segid " " and resid 14 and name HB3 )) ASSI { 1839} (( segid " " and resid 42 and name HB2 )) (( segid " " and resid 42 and name HB3 )) 1.800 0.200 0.400 peak 1839 spectrum 1 weight 0.10000E+01 volume 0.20252E-01 ppm1 3.008 ppm2 2.826 CV 1 ASSI { 1843} (( segid " " and resid 48 and name HB3 )) (( segid " " and resid 48 and name HA )) 2.800 0.400 0.400 peak 1843 spectrum 1 weight 0.10000E+01 volume 0.34795E-02 ppm1 3.006 ppm2 4.508 CV 1 ASSI { 1845} (( segid " " and resid 26 and name HE3 )) (( segid " " and resid 26 and name HG3 )) 3.700 3.700 2.300 peak 1845 spectrum 1 weight 0.10000E+01 volume 0.69703E-03 ppm1 3.011 ppm2 1.436 CV 1 OR { 1845} (( segid " " and resid 26 and name HE3 )) (( segid " " and resid 26 and name HG2 )) OR { 1845} (( segid " " and resid 26 and name HE2 )) (( segid " " and resid 26 and name HG3 )) OR { 1845} (( segid " " and resid 26 and name HE2 )) (( segid " " and resid 26 and name HG2 )) ASSI { 1848} (( segid " " and resid 59 and name HE3 )) ( segid " " and resid 61 and name HD2%) 3.300 3.300 2.700 peak 1848 spectrum 1 weight 0.10000E+01 volume 0.15252E-02 ppm1 2.972 ppm2 0.890 CV 1 OR { 1848} (( segid " " and resid 59 and name HE2 )) ( segid " " and resid 61 and name HD2%) ASSI { 1851} (( segid " " and resid 62 and name HB3 )) (( segid " " and resid 60 and name HB2 )) 3.800 0.700 0.700 peak 1851 spectrum 1 weight 0.10000E+01 volume 0.11860E-02 ppm1 2.985 ppm2 2.051 CV 1 ASSI { 1852} (( segid " " and resid 62 and name HB2 )) (( segid " " and resid 62 and name HA )) 2.400 0.300 0.300 peak 1852 spectrum 1 weight 0.10000E+01 volume 0.87704E-02 ppm1 2.981 ppm2 4.534 CV 1 OR { 1852} (( segid " " and resid 62 and name HB3 )) (( segid " " and resid 62 and name HA )) ASSI { 1854} (( segid " " and resid 59 and name HE3 )) (( segid " " and resid 59 and name HB3 )) 3.600 0.700 0.700 peak 1854 spectrum 1 weight 0.10000E+01 volume 0.22301E-02 ppm1 2.972 ppm2 1.749 CV 1 OR { 1854} (( segid " " and resid 59 and name HE2 )) (( segid " " and resid 59 and name HB2 )) OR { 1854} (( segid " " and resid 59 and name HE2 )) (( segid " " and resid 59 and name HB3 )) OR { 1854} (( segid " " and resid 59 and name HE3 )) (( segid " " and resid 59 and name HB2 )) ASSI { 1855} (( segid " " and resid 62 and name HB2 )) (( segid " " and resid 61 and name HB2 )) 3.800 0.700 0.700 peak 1855 spectrum 1 weight 0.10000E+01 volume 0.37586E-03 ppm1 2.982 ppm2 1.564 CV 1 OR { 1855} (( segid " " and resid 62 and name HB3 )) (( segid " " and resid 61 and name HB2 )) ASSI { 1859} (( segid " " and resid 6 and name HE3 )) ( segid " " and resid 8 and name HD2%) 4.400 1.000 1.000 peak 1859 spectrum 1 weight 0.10000E+01 volume 0.22223E-03 ppm1 2.976 ppm2 0.776 CV 1 OR { 1859} (( segid " " and resid 6 and name HE2 )) ( segid " " and resid 8 and name HD2%) ASSI { 1860} (( segid " " and resid 59 and name HE3 )) (( segid " " and resid 59 and name HG3 )) 3.200 0.500 0.500 peak 1860 spectrum 1 weight 0.10000E+01 volume 0.18775E-02 ppm1 2.969 ppm2 1.394 CV 1 OR { 1860} (( segid " " and resid 59 and name HE2 )) (( segid " " and resid 59 and name HG3 )) ASSI { 1861} (( segid " " and resid 59 and name HE2 )) (( segid " " and resid 59 and name HG2 )) 3.200 3.200 2.800 peak 1861 spectrum 1 weight 0.10000E+01 volume 0.16707E-02 ppm1 2.967 ppm2 1.471 CV 1 OR { 1861} (( segid " " and resid 59 and name HE3 )) (( segid " " and resid 59 and name HG2 )) ASSI { 1863} (( segid " " and resid 27 and name HE3 )) (( segid " " and resid 27 and name HD2 )) 2.900 2.900 3.100 peak 1863 spectrum 1 weight 0.10000E+01 volume 0.24073E-02 ppm1 2.951 ppm2 1.606 CV 1 OR { 1863} (( segid " " and resid 27 and name HE2 )) (( segid " " and resid 27 and name HD3 )) OR { 1863} (( segid " " and resid 27 and name HE3 )) (( segid " " and resid 27 and name HD3 )) OR { 1863} (( segid " " and resid 27 and name HE2 )) (( segid " " and resid 27 and name HD2 )) ASSI { 1864} (( segid " " and resid 27 and name HE3 )) (( segid " " and resid 26 and name HD3 )) 3.700 0.700 0.700 peak 1864 spectrum 1 weight 0.10000E+01 volume 0.13973E-02 ppm1 2.946 ppm2 1.665 CV 1 OR { 1864} (( segid " " and resid 27 and name HE2 )) (( segid " " and resid 26 and name HD3 )) OR { 1864} (( segid " " and resid 27 and name HE2 )) (( segid " " and resid 26 and name HD2 )) OR { 1864} (( segid " " and resid 27 and name HE3 )) (( segid " " and resid 26 and name HD2 )) ASSI { 1865} (( segid " " and resid 27 and name HE2 )) (( segid " " and resid 27 and name HG3 )) 2.700 2.700 3.300 peak 1865 spectrum 1 weight 0.10000E+01 volume 0.38981E-02 ppm1 2.943 ppm2 1.120 CV 1 OR { 1865} (( segid " " and resid 27 and name HE3 )) (( segid " " and resid 27 and name HG2 )) OR { 1865} (( segid " " and resid 27 and name HE3 )) (( segid " " and resid 27 and name HG3 )) OR { 1865} (( segid " " and resid 27 and name HE2 )) (( segid " " and resid 27 and name HG2 )) ASSI { 1866} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 26 and name HA )) 3.500 0.600 0.600 peak 1866 spectrum 1 weight 0.10000E+01 volume 0.14175E-02 ppm1 2.922 ppm2 4.889 CV 1 ASSI { 1867} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 14 and name HB3 )) 1.700 0.100 0.500 peak 1867 spectrum 1 weight 0.10000E+01 volume 0.34477E-01 ppm1 2.921 ppm2 2.708 CV 1 ASSI { 1869} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 29 and name HA )) 3.000 0.400 0.400 peak 1869 spectrum 1 weight 0.10000E+01 volume 0.31620E-02 ppm1 2.899 ppm2 4.579 CV 1 ASSI { 1871} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 31 and name HG )) 4.100 4.100 1.900 peak 1871 spectrum 1 weight 0.10000E+01 volume 0.58284E-03 ppm1 2.904 ppm2 1.599 CV 1 ASSI { 1873} (( segid " " and resid 29 and name HB2 )) ( segid " " and resid 11 and name HB% ) 2.700 0.400 0.400 peak 1873 spectrum 1 weight 0.10000E+01 volume 0.33469E-02 ppm1 2.898 ppm2 1.674 CV 1 ASSI { 1874} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 14 and name HA )) 2.600 0.300 0.300 peak 1874 spectrum 1 weight 0.10000E+01 volume 0.46591E-02 ppm1 2.919 ppm2 4.662 CV 1 ASSI { 1875} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 38 and name HA )) 2.700 0.400 0.400 peak 1875 spectrum 1 weight 0.10000E+01 volume 0.50643E-02 ppm1 2.894 ppm2 4.854 CV 1 ASSI { 1877} (( segid " " and resid 29 and name HB2 )) ( segid " " and resid 31 and name HD2%) 3.100 0.500 0.500 peak 1877 spectrum 1 weight 0.10000E+01 volume 0.15078E-02 ppm1 2.899 ppm2 0.924 CV 1 ASSI { 1878} (( segid " " and resid 41 and name HB2 )) (( segid " " and resid 41 and name HB3 )) 1.600 0.100 0.600 peak 1878 spectrum 1 weight 0.10000E+01 volume 0.34505E-01 ppm1 2.885 ppm2 2.718 CV 1 ASSI { 1879} (( segid " " and resid 41 and name HB2 )) (( segid " " and resid 41 and name HA )) 3.000 0.400 0.400 peak 1879 spectrum 1 weight 0.10000E+01 volume 0.26499E-02 ppm1 2.885 ppm2 5.084 CV 1 ASSI { 1880} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HA )) 3.200 0.500 0.500 peak 1880 spectrum 1 weight 0.10000E+01 volume 0.16454E-02 ppm1 2.877 ppm2 4.720 CV 1 ASSI { 1882} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 25 and name HB2 )) 4.000 0.800 0.800 peak 1882 spectrum 1 weight 0.10000E+01 volume 0.17412E-02 ppm1 2.885 ppm2 2.157 CV 1 ASSI { 1884} (( segid " " and resid 15 and name HB3 )) ( segid " " and resid 53 and name HG1%) 4.000 0.800 0.800 peak 1884 spectrum 1 weight 0.10000E+01 volume 0.38986E-03 ppm1 2.886 ppm2 1.132 CV 1 ASSI { 1886} (( segid " " and resid 47 and name HB3 )) ( segid " " and resid 46 and name HG2%) 5.200 1.400 0.800 peak 1886 spectrum 1 weight 0.10000E+01 volume 0.21187E-03 ppm1 2.876 ppm2 0.974 CV 1 ASSI { 1887} (( segid " " and resid 47 and name HB3 )) (( segid " " and resid 47 and name HA )) 2.900 0.400 0.400 peak 1887 spectrum 1 weight 0.10000E+01 volume 0.25496E-02 ppm1 2.876 ppm2 4.344 CV 1 ASSI { 1889} (( segid " " and resid 47 and name HB3 )) (( segid " " and resid 47 and name HB2 )) 1.600 0.100 0.600 peak 1889 spectrum 1 weight 0.10000E+01 volume 0.36701E-01 ppm1 2.875 ppm2 3.071 CV 1 ASSI { 1890} (( segid " " and resid 36 and name HB2 )) (( segid " " and resid 36 and name HB3 )) 1.800 0.200 0.400 peak 1890 spectrum 1 weight 0.10000E+01 volume 0.18309E-01 ppm1 2.882 ppm2 2.068 CV 1 ASSI { 1891} (( segid " " and resid 36 and name HB2 )) ( segid " " and resid 33 and name HD2%) 3.800 0.700 0.700 peak 1891 spectrum 1 weight 0.10000E+01 volume 0.16072E-02 ppm1 2.882 ppm2 0.712 CV 1 ASSI { 1892} (( segid " " and resid 36 and name HB2 )) ( segid " " and resid 33 and name HD1%) 3.900 0.800 0.800 peak 1892 spectrum 1 weight 0.10000E+01 volume 0.14313E-02 ppm1 2.882 ppm2 0.396 CV 1 ASSI { 1894} (( segid " " and resid 47 and name HB3 )) (( segid " " and resid 48 and name HA )) 4.900 1.200 1.100 peak 1894 spectrum 1 weight 0.10000E+01 volume 0.27371E-03 ppm1 2.879 ppm2 4.505 CV 1 ASSI { 1895} (( segid " " and resid 2 and name HB2 )) (( segid " " and resid 2 and name HB3 )) 1.900 0.200 0.300 peak 1895 spectrum 1 weight 0.10000E+01 volume 0.17587E-01 ppm1 2.874 ppm2 2.786 CV 1 ASSI { 1897} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 24 and name HA )) 4.100 0.800 0.800 peak 1897 spectrum 1 weight 0.10000E+01 volume 0.32861E-03 ppm1 2.877 ppm2 5.032 CV 1 ASSI { 1898} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 14 and name HA )) 4.700 1.100 1.100 peak 1898 spectrum 1 weight 0.10000E+01 volume 0.38319E-03 ppm1 2.876 ppm2 4.662 CV 1 ASSI { 1900} (( segid " " and resid 15 and name HB3 )) ( segid " " and resid 25 and name HE% ) 2.900 0.400 0.400 peak 1900 spectrum 1 weight 0.10000E+01 volume 0.34235E-02 ppm1 2.876 ppm2 2.207 CV 1 ASSI { 1901} (( segid " " and resid 2 and name HB2 )) (( segid " " and resid 2 and name HA )) 2.800 0.400 0.400 peak 1901 spectrum 1 weight 0.10000E+01 volume 0.30840E-02 ppm1 2.876 ppm2 4.750 CV 1 ASSI { 1903} (( segid " " and resid 60 and name HE2 )) (( segid " " and resid 60 and name HD3 )) 3.100 3.100 2.900 peak 1903 spectrum 1 weight 0.10000E+01 volume 0.16091E-02 ppm1 2.839 ppm2 1.683 CV 1 ASSI { 1904} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 35 and name HA )) 2.500 0.300 0.300 peak 1904 spectrum 1 weight 0.10000E+01 volume 0.40528E-02 ppm1 2.826 ppm2 4.740 CV 1 ASSI { 1905} (( segid " " and resid 60 and name HE2 )) (( segid " " and resid 60 and name HD2 )) 2.900 0.400 0.400 peak 1905 spectrum 1 weight 0.10000E+01 volume 0.20459E-02 ppm1 2.834 ppm2 1.750 CV 1 ASSI { 1906} (( segid " " and resid 60 and name HE2 )) (( segid " " and resid 60 and name HG3 )) 3.900 0.800 0.800 peak 1906 spectrum 1 weight 0.10000E+01 volume 0.48570E-03 ppm1 2.833 ppm2 1.394 CV 1 OR { 1906} (( segid " " and resid 60 and name HE2 )) (( segid " " and resid 60 and name HG2 )) ASSI { 1907} (( segid " " and resid 42 and name HB3 )) ( segid " " and resid 58 and name HG2%) 3.800 0.700 0.700 peak 1907 spectrum 1 weight 0.10000E+01 volume 0.99903E-03 ppm1 2.818 ppm2 0.775 CV 1 ASSI { 1908} (( segid " " and resid 60 and name HE2 )) ( segid " " and resid 33 and name HD1%) 3.600 0.700 0.700 peak 1908 spectrum 1 weight 0.10000E+01 volume 0.79969E-03 ppm1 2.830 ppm2 0.397 CV 1 ASSI { 1911} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 43 and name HB2 )) 4.000 0.800 0.800 peak 1911 spectrum 1 weight 0.10000E+01 volume 0.19502E-02 ppm1 2.826 ppm2 1.622 CV 1 ASSI { 1912} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 34 and name HB2 )) 5.400 1.400 0.600 peak 1912 spectrum 1 weight 0.10000E+01 volume 0.37572E-03 ppm1 2.826 ppm2 1.446 CV 1 ASSI { 1913} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 43 and name HD2 )) 4.000 0.800 0.800 peak 1913 spectrum 1 weight 0.10000E+01 volume 0.78864E-03 ppm1 2.826 ppm2 1.329 CV 1 OR { 1913} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 43 and name HD3 )) ASSI { 1914} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 43 and name HB3 )) 4.300 0.900 0.900 peak 1914 spectrum 1 weight 0.10000E+01 volume 0.10897E-02 ppm1 2.826 ppm2 1.284 CV 1 ASSI { 1916} (( segid " " and resid 42 and name HB3 )) (( segid " " and resid 41 and name HA )) 6.000 1.900 0.000 peak 1916 spectrum 1 weight 0.10000E+01 volume 0.21003E-03 ppm1 2.820 ppm2 5.082 CV 1 ASSI { 1918} (( segid " " and resid 42 and name HB3 )) ( segid " " and resid 44 and name HG1%) 3.200 0.500 0.500 peak 1918 spectrum 1 weight 0.10000E+01 volume 0.10400E-02 ppm1 2.819 ppm2 0.869 CV 1 ASSI { 1919} (( segid " " and resid 42 and name HB3 )) ( segid " " and resid 53 and name HG2%) 3.000 0.400 0.400 peak 1919 spectrum 1 weight 0.10000E+01 volume 0.36604E-02 ppm1 2.820 ppm2 0.711 CV 1 ASSI { 1920} (( segid " " and resid 42 and name HB3 )) ( segid " " and resid 55 and name HB% ) 5.400 1.500 0.600 peak 1920 spectrum 1 weight 0.10000E+01 volume 0.12918E-03 ppm1 2.819 ppm2 -0.066 CV 1 ASSI { 1921} (( segid " " and resid 2 and name HB3 )) (( segid " " and resid 1 and name HG3 )) 3.100 0.500 0.500 peak 1921 spectrum 1 weight 0.10000E+01 volume 0.16850E-02 ppm1 2.789 ppm2 2.615 CV 1 ASSI { 1923} (( segid " " and resid 25 and name HG2 )) (( segid " " and resid 25 and name HB2 )) 3.300 0.500 0.500 peak 1923 spectrum 1 weight 0.10000E+01 volume 0.15382E-02 ppm1 2.745 ppm2 2.157 CV 1 ASSI { 1924} (( segid " " and resid 25 and name HG2 )) ( segid " " and resid 31 and name HD1%) 3.800 0.700 0.700 peak 1924 spectrum 1 weight 0.10000E+01 volume 0.56996E-03 ppm1 2.742 ppm2 0.886 CV 1 ASSI { 1925} (( segid " " and resid 25 and name HG2 )) (( segid " " and resid 25 and name HA )) 3.900 0.800 0.800 peak 1925 spectrum 1 weight 0.10000E+01 volume 0.69887E-03 ppm1 2.741 ppm2 4.903 CV 1 ASSI { 1926} (( segid " " and resid 25 and name HG2 )) ( segid " " and resid 25 and name HE% ) 2.700 0.400 0.400 peak 1926 spectrum 1 weight 0.10000E+01 volume 0.30960E-02 ppm1 2.743 ppm2 2.207 CV 1 ASSI { 1927} (( segid " " and resid 25 and name HG2 )) (( segid " " and resid 25 and name HB3 )) 2.800 0.400 0.400 peak 1927 spectrum 1 weight 0.10000E+01 volume 0.16670E-02 ppm1 2.742 ppm2 1.932 CV 1 ASSI { 1928} (( segid " " and resid 25 and name HG2 )) (( segid " " and resid 25 and name HG3 )) 1.800 0.200 0.400 peak 1928 spectrum 1 weight 0.10000E+01 volume 0.14194E-01 ppm1 2.742 ppm2 2.595 CV 1 ASSI { 1931} (( segid " " and resid 25 and name HG2 )) ( segid " " and resid 31 and name HD2%) 4.500 1.000 1.000 peak 1931 spectrum 1 weight 0.10000E+01 volume 0.42130E-03 ppm1 2.743 ppm2 0.924 CV 1 ASSI { 1933} (( segid " " and resid 52 and name HB3 )) (( segid " " and resid 52 and name HB2 )) 1.900 0.200 0.300 peak 1933 spectrum 1 weight 0.10000E+01 volume 0.13627E-01 ppm1 2.722 ppm2 3.193 CV 1 ASSI { 1934} (( segid " " and resid 41 and name HB3 )) (( segid " " and resid 38 and name HB2 )) 4.900 1.200 1.100 peak 1934 spectrum 1 weight 0.10000E+01 volume 0.46177E-03 ppm1 2.714 ppm2 3.764 CV 1 ASSI { 1935} (( segid " " and resid 60 and name HE3 )) (( segid " " and resid 60 and name HD3 )) 2.800 0.400 0.400 peak 1935 spectrum 1 weight 0.10000E+01 volume 0.24584E-02 ppm1 2.720 ppm2 1.677 CV 1 ASSI { 1936} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 40 and name HA )) 2.900 0.400 0.400 peak 1936 spectrum 1 weight 0.10000E+01 volume 0.31168E-02 ppm1 2.708 ppm2 4.576 CV 1 ASSI { 1937} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 40 and name HB3 )) 1.900 0.200 0.300 peak 1937 spectrum 1 weight 0.10000E+01 volume 0.17522E-01 ppm1 2.707 ppm2 2.341 CV 1 ASSI { 1938} (( segid " " and resid 52 and name HB3 )) (( segid " " and resid 52 and name HA )) 2.900 0.400 0.400 peak 1938 spectrum 1 weight 0.10000E+01 volume 0.19041E-02 ppm1 2.722 ppm2 5.656 CV 1 ASSI { 1939} (( segid " " and resid 52 and name HB3 )) (( segid " " and resid 22 and name HA )) 3.700 3.700 2.300 peak 1939 spectrum 1 weight 0.10000E+01 volume 0.13406E-02 ppm1 2.722 ppm2 5.457 CV 1 ASSI { 1940} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 14 and name HA )) 2.800 0.400 0.400 peak 1940 spectrum 1 weight 0.10000E+01 volume 0.26344E-02 ppm1 2.701 ppm2 4.660 CV 1 ASSI { 1942} (( segid " " and resid 60 and name HE3 )) (( segid " " and resid 62 and name HB3 )) 2.600 0.300 0.300 peak 1942 spectrum 1 weight 0.10000E+01 volume 0.62934E-02 ppm1 2.715 ppm2 2.982 CV 1 OR { 1942} (( segid " " and resid 60 and name HE3 )) (( segid " " and resid 62 and name HB2 )) ASSI { 1943} (( segid " " and resid 60 and name HE3 )) (( segid " " and resid 60 and name HB2 )) 4.500 1.000 1.000 peak 1943 spectrum 1 weight 0.10000E+01 volume 0.53542E-03 ppm1 2.717 ppm2 2.058 CV 1 ASSI { 1944} (( segid " " and resid 60 and name HE3 )) (( segid " " and resid 60 and name HD2 )) 2.900 0.400 0.400 peak 1944 spectrum 1 weight 0.10000E+01 volume 0.20156E-02 ppm1 2.714 ppm2 1.746 CV 1 ASSI { 1945} (( segid " " and resid 41 and name HB3 )) (( segid " " and resid 41 and name HA )) 2.700 0.400 0.400 peak 1945 spectrum 1 weight 0.10000E+01 volume 0.20690E-02 ppm1 2.714 ppm2 5.084 CV 1 ASSI { 1947} (( segid " " and resid 60 and name HE3 )) (( segid " " and resid 60 and name HG3 )) 3.500 3.500 2.500 peak 1947 spectrum 1 weight 0.10000E+01 volume 0.10547E-02 ppm1 2.715 ppm2 1.392 CV 1 OR { 1947} (( segid " " and resid 60 and name HE3 )) (( segid " " and resid 60 and name HG2 )) ASSI { 1949} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 35 and name HB2 )) 1.700 0.100 0.500 peak 1949 spectrum 1 weight 0.10000E+01 volume 0.25891E-01 ppm1 2.689 ppm2 2.828 CV 1 ASSI { 1950} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 26 and name HA )) 3.900 0.800 0.800 peak 1950 spectrum 1 weight 0.10000E+01 volume 0.50918E-03 ppm1 2.710 ppm2 4.891 CV 1 ASSI { 1952} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 43 and name HB2 )) 2.400 0.300 0.300 peak 1952 spectrum 1 weight 0.10000E+01 volume 0.33019E-02 ppm1 2.689 ppm2 1.621 CV 1 ASSI { 1953} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 43 and name HB3 )) 2.600 2.600 3.400 peak 1953 spectrum 1 weight 0.10000E+01 volume 0.19332E-02 ppm1 2.687 ppm2 1.283 CV 1 ASSI { 1955} (( segid " " and resid 55 and name HA )) ( segid " " and resid 58 and name HG2%) 2.600 0.300 0.300 peak 1955 spectrum 1 weight 0.10000E+01 volume 0.42333E-02 ppm1 2.688 ppm2 0.777 CV 1 ASSI { 1956} (( segid " " and resid 55 and name HA )) ( segid " " and resid 55 and name HB% ) 2.300 0.300 0.300 peak 1956 spectrum 1 weight 0.10000E+01 volume 0.89223E-02 ppm1 2.691 ppm2 -0.065 CV 1 ASSI { 1957} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 35 and name HA )) 3.200 0.500 0.500 peak 1957 spectrum 1 weight 0.10000E+01 volume 0.21265E-02 ppm1 2.688 ppm2 4.740 CV 1 ASSI { 1959} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 34 and name HB2 )) 4.700 1.100 1.100 peak 1959 spectrum 1 weight 0.10000E+01 volume 0.37410E-03 ppm1 2.689 ppm2 1.450 CV 1 ASSI { 1960} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 43 and name HD2 )) 3.300 0.500 0.500 peak 1960 spectrum 1 weight 0.10000E+01 volume 0.15331E-02 ppm1 2.689 ppm2 1.332 CV 1 OR { 1960} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 43 and name HD3 )) ASSI { 1962} (( segid " " and resid 55 and name HA )) ( segid " " and resid 53 and name HG2%) 3.400 0.600 0.600 peak 1962 spectrum 1 weight 0.10000E+01 volume 0.10340E-02 ppm1 2.689 ppm2 0.709 CV 1 ASSI { 1963} (( segid " " and resid 22 and name HG2 )) (( segid " " and resid 22 and name HG3 )) 2.100 2.100 3.900 peak 1963 spectrum 1 weight 0.10000E+01 volume 0.71129E-02 ppm1 2.660 ppm2 2.550 CV 1 ASSI { 1964} (( segid " " and resid 22 and name HG2 )) (( segid " " and resid 22 and name HB2 )) 2.000 0.200 0.200 peak 1964 spectrum 1 weight 0.10000E+01 volume 0.17159E-01 ppm1 2.659 ppm2 2.276 CV 1 OR { 1964} (( segid " " and resid 22 and name HG2 )) (( segid " " and resid 22 and name HB3 )) ASSI { 1968} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 29 and name HA )) 2.700 0.400 0.400 peak 1968 spectrum 1 weight 0.10000E+01 volume 0.36998E-02 ppm1 2.619 ppm2 4.579 CV 1 ASSI { 1969} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 29 and name HB2 )) 1.800 0.200 0.400 peak 1969 spectrum 1 weight 0.10000E+01 volume 0.20262E-01 ppm1 2.621 ppm2 2.899 CV 1 ASSI { 1970} (( segid " " and resid 29 and name HB3 )) ( segid " " and resid 11 and name HB% ) 3.600 0.600 0.600 peak 1970 spectrum 1 weight 0.10000E+01 volume 0.19134E-02 ppm1 2.621 ppm2 1.675 CV 1 ASSI { 1971} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 31 and name HG )) 3.900 3.900 2.100 peak 1971 spectrum 1 weight 0.10000E+01 volume 0.91433E-03 ppm1 2.621 ppm2 1.598 CV 1 ASSI { 1972} (( segid " " and resid 29 and name HB3 )) ( segid " " and resid 46 and name HG1%) 3.600 0.700 0.700 peak 1972 spectrum 1 weight 0.10000E+01 volume 0.77943E-03 ppm1 2.621 ppm2 1.051 CV 1 ASSI { 1973} (( segid " " and resid 29 and name HB3 )) ( segid " " and resid 31 and name HD2%) 2.900 0.400 0.400 peak 1973 spectrum 1 weight 0.10000E+01 volume 0.22191E-02 ppm1 2.621 ppm2 0.923 CV 1 ASSI { 1974} (( segid " " and resid 29 and name HB3 )) ( segid " " and resid 30 and name HD1%) 3.400 3.400 2.600 peak 1974 spectrum 1 weight 0.10000E+01 volume 0.16933E-02 ppm1 2.621 ppm2 0.885 CV 1 ASSI { 1978} (( segid " " and resid 25 and name HG3 )) ( segid " " and resid 11 and name HB% ) 2.800 0.400 0.400 peak 1978 spectrum 1 weight 0.10000E+01 volume 0.21468E-02 ppm1 2.595 ppm2 1.673 CV 1 ASSI { 1981} (( segid " " and resid 25 and name HG3 )) ( segid " " and resid 53 and name HG1%) 4.300 0.900 0.900 peak 1981 spectrum 1 weight 0.10000E+01 volume 0.47696E-03 ppm1 2.592 ppm2 1.129 CV 1 ASSI { 1984} (( segid " " and resid 43 and name HE2 )) (( segid " " and resid 43 and name HD3 )) 2.900 2.900 3.100 peak 1984 spectrum 1 weight 0.10000E+01 volume 0.17992E-02 ppm1 2.590 ppm2 1.337 CV 1 OR { 1984} (( segid " " and resid 43 and name HE2 )) (( segid " " and resid 43 and name HD2 )) ASSI { 1985} (( segid " " and resid 43 and name HE2 )) ( segid " " and resid 34 and name HD1%) 4.300 0.900 0.900 peak 1985 spectrum 1 weight 0.10000E+01 volume 0.42227E-03 ppm1 2.585 ppm2 0.709 CV 1 ASSI { 1986} (( segid " " and resid 43 and name HE2 )) (( segid " " and resid 43 and name HG2 )) 4.200 0.900 0.900 peak 1986 spectrum 1 weight 0.10000E+01 volume 0.46867E-03 ppm1 2.580 ppm2 1.064 CV 1 ASSI { 1987} (( segid " " and resid 43 and name HE2 )) (( segid " " and resid 43 and name HG3 )) 3.900 0.700 0.700 peak 1987 spectrum 1 weight 0.10000E+01 volume 0.76838E-03 ppm1 2.583 ppm2 0.416 CV 1 ASSI { 1988} (( segid " " and resid 22 and name HG3 )) (( segid " " and resid 22 and name HA )) 2.900 0.400 0.400 peak 1988 spectrum 1 weight 0.10000E+01 volume 0.21951E-02 ppm1 2.542 ppm2 5.458 CV 1 ASSI { 1989} (( segid " " and resid 22 and name HG3 )) (( segid " " and resid 17 and name HA )) 5.600 1.600 0.400 peak 1989 spectrum 1 weight 0.10000E+01 volume 0.15975E-03 ppm1 2.542 ppm2 4.101 CV 1 ASSI { 1990} (( segid " " and resid 22 and name HG3 )) (( segid " " and resid 52 and name HB3 )) 2.700 2.700 3.300 peak 1990 spectrum 1 weight 0.10000E+01 volume 0.65190E-02 ppm1 2.541 ppm2 2.722 CV 1 ASSI { 1992} (( segid " " and resid 22 and name HG3 )) (( segid " " and resid 22 and name HB3 )) 2.000 2.000 4.000 peak 1992 spectrum 1 weight 0.10000E+01 volume 0.16625E-01 ppm1 2.543 ppm2 2.275 CV 1 OR { 1992} (( segid " " and resid 22 and name HG3 )) (( segid " " and resid 22 and name HB2 )) ASSI { 1993} (( segid " " and resid 22 and name HG3 )) ( segid " " and resid 21 and name HB% ) 4.400 1.000 1.000 peak 1993 spectrum 1 weight 0.10000E+01 volume 0.19341E-03 ppm1 2.540 ppm2 1.456 CV 1 ASSI { 1994} (( segid " " and resid 43 and name HE3 )) (( segid " " and resid 50 and name HB2 )) 3.800 3.800 2.200 peak 1994 spectrum 1 weight 0.10000E+01 volume 0.40389E-03 ppm1 2.526 ppm2 1.856 CV 1 ASSI { 1995} (( segid " " and resid 43 and name HE3 )) (( segid " " and resid 43 and name HD2 )) 3.100 3.100 2.900 peak 1995 spectrum 1 weight 0.10000E+01 volume 0.15050E-02 ppm1 2.528 ppm2 1.336 CV 1 OR { 1995} (( segid " " and resid 43 and name HE3 )) (( segid " " and resid 43 and name HD3 )) ASSI { 1996} ( segid " " and resid 25 and name HE% ) (( segid " " and resid 25 and name HA )) 5.000 1.300 1.000 peak 1996 spectrum 1 weight 0.10000E+01 volume 0.26676E-03 ppm1 2.202 ppm2 4.904 CV 1 ASSI { 1997} (( segid " " and resid 43 and name HE3 )) (( segid " " and resid 50 and name HB3 )) 3.700 0.700 0.700 peak 1997 spectrum 1 weight 0.10000E+01 volume 0.47972E-03 ppm1 2.525 ppm2 1.734 CV 1 ASSI { 1998} (( segid " " and resid 43 and name HE3 )) (( segid " " and resid 43 and name HG2 )) 3.500 3.500 2.500 peak 1998 spectrum 1 weight 0.10000E+01 volume 0.51656E-03 ppm1 2.521 ppm2 1.066 CV 1 ASSI { 1999} (( segid " " and resid 43 and name HE3 )) ( segid " " and resid 34 and name HD1%) 3.400 0.600 0.600 peak 1999 spectrum 1 weight 0.10000E+01 volume 0.71635E-03 ppm1 2.523 ppm2 0.710 CV 1 ASSI { 2000} (( segid " " and resid 43 and name HE3 )) (( segid " " and resid 43 and name HG3 )) 3.900 0.800 0.800 peak 2000 spectrum 1 weight 0.10000E+01 volume 0.48294E-03 ppm1 2.520 ppm2 0.412 CV 1 ASSI { 2001} (( segid " " and resid 7 and name HG3 )) (( segid " " and resid 7 and name HB3 )) 2.000 2.000 4.000 peak 2001 spectrum 1 weight 0.10000E+01 volume 0.17218E-01 ppm1 2.492 ppm2 2.030 CV 1 ASSI { 2002} (( segid " " and resid 7 and name HG3 )) (( segid " " and resid 7 and name HG2 )) 1.800 0.200 0.400 peak 2002 spectrum 1 weight 0.10000E+01 volume 0.21680E-01 ppm1 2.492 ppm2 2.384 CV 1 ASSI { 2003} (( segid " " and resid 54 and name HD3 )) (( segid " " and resid 22 and name HB2 )) 2.200 2.200 3.800 peak 2003 spectrum 1 weight 0.10000E+01 volume 0.20146E-02 ppm1 2.474 ppm2 2.277 CV 1 OR { 2003} (( segid " " and resid 54 and name HD3 )) (( segid " " and resid 22 and name HB3 )) ASSI { 2004} (( segid " " and resid 54 and name HD3 )) (( segid " " and resid 53 and name HA )) 2.400 0.300 0.300 peak 2004 spectrum 1 weight 0.10000E+01 volume 0.44610E-02 ppm1 2.466 ppm2 4.793 CV 1 ASSI { 2005} (( segid " " and resid 54 and name HD3 )) (( segid " " and resid 54 and name HA )) 4.400 1.000 1.000 peak 2005 spectrum 1 weight 0.10000E+01 volume 0.18415E-03 ppm1 2.466 ppm2 3.607 CV 1 ASSI { 2006} (( segid " " and resid 54 and name HD3 )) (( segid " " and resid 54 and name HD2 )) 1.800 0.200 0.400 peak 2006 spectrum 1 weight 0.10000E+01 volume 0.13535E-01 ppm1 2.466 ppm2 2.191 CV 1 ASSI { 2007} (( segid " " and resid 54 and name HD3 )) (( segid " " and resid 53 and name HB )) 3.500 0.600 0.600 peak 2007 spectrum 1 weight 0.10000E+01 volume 0.29078E-02 ppm1 2.466 ppm2 1.790 CV 1 ASSI { 2009} (( segid " " and resid 54 and name HD3 )) ( segid " " and resid 53 and name HG1%) 4.200 0.900 0.900 peak 2009 spectrum 1 weight 0.10000E+01 volume 0.80199E-03 ppm1 2.466 ppm2 1.129 CV 1 ASSI { 2010} (( segid " " and resid 54 and name HD3 )) ( segid " " and resid 58 and name HG1%) 3.400 3.400 2.600 peak 2010 spectrum 1 weight 0.10000E+01 volume 0.31785E-02 ppm1 2.466 ppm2 0.770 CV 1 ASSI { 2011} (( segid " " and resid 54 and name HD3 )) (( segid " " and resid 54 and name HG3 )) 2.700 0.400 0.400 peak 2011 spectrum 1 weight 0.10000E+01 volume 0.22098E-02 ppm1 2.466 ppm2 0.676 CV 1 OR { 2011} (( segid " " and resid 54 and name HD3 )) (( segid " " and resid 54 and name HG2 )) ASSI { 2012} (( segid " " and resid 7 and name HG3 )) (( segid " " and resid 7 and name HA )) 2.700 0.400 0.400 peak 2012 spectrum 1 weight 0.10000E+01 volume 0.35763E-02 ppm1 2.492 ppm2 4.533 CV 1 ASSI { 2013} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HA )) 2.400 0.300 0.300 peak 2013 spectrum 1 weight 0.10000E+01 volume 0.57641E-02 ppm1 2.459 ppm2 4.534 CV 1 ASSI { 2014} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HD3 )) 4.200 4.200 1.800 peak 2014 spectrum 1 weight 0.10000E+01 volume 0.25022E-03 ppm1 2.459 ppm2 3.780 CV 1 ASSI { 2015} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HB2 )) 2.400 2.400 3.600 peak 2015 spectrum 1 weight 0.10000E+01 volume 0.36025E-02 ppm1 2.459 ppm2 2.082 CV 1 ASSI { 2016} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HG2 )) 2.100 0.200 0.200 peak 2016 spectrum 1 weight 0.10000E+01 volume 0.16136E-01 ppm1 2.459 ppm2 1.991 CV 1 OR { 2016} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HG3 )) ASSI { 2017} (( segid " " and resid 3 and name HG3 )) (( segid " " and resid 3 and name HA )) 4.000 4.000 2.000 peak 2017 spectrum 1 weight 0.10000E+01 volume 0.42959E-03 ppm1 2.465 ppm2 4.465 CV 1 OR { 2017} (( segid " " and resid 3 and name HG2 )) (( segid " " and resid 3 and name HA )) ASSI { 2020} (( segid " " and resid 7 and name HG2 )) (( segid " " and resid 7 and name HB3 )) 2.800 0.400 0.400 peak 2020 spectrum 1 weight 0.10000E+01 volume 0.28360E-02 ppm1 2.384 ppm2 2.029 CV 1 ASSI { 2021} (( segid " " and resid 7 and name HG2 )) (( segid " " and resid 7 and name HA )) 3.100 0.500 0.500 peak 2021 spectrum 1 weight 0.10000E+01 volume 0.24544E-02 ppm1 2.378 ppm2 4.534 CV 1 ASSI { 2023} (( segid " " and resid 7 and name HG2 )) (( segid " " and resid 7 and name HB2 )) 2.600 0.300 0.300 peak 2023 spectrum 1 weight 0.10000E+01 volume 0.37240E-02 ppm1 2.381 ppm2 2.065 CV 1 ASSI { 2024} (( segid " " and resid 7 and name HG2 )) ( segid " " and resid 33 and name HD1%) 5.200 5.200 0.800 peak 2024 spectrum 1 weight 0.10000E+01 volume 0.83653E-04 ppm1 2.378 ppm2 0.394 CV 1 ASSI { 2025} (( segid " " and resid 17 and name HG2 )) (( segid " " and resid 22 and name HG3 )) 5.000 1.200 1.000 peak 2025 spectrum 1 weight 0.10000E+01 volume 0.40316E-03 ppm1 2.348 ppm2 2.543 CV 1 OR { 2025} (( segid " " and resid 17 and name HG3 )) (( segid " " and resid 22 and name HG3 )) ASSI { 2027} (( segid " " and resid 17 and name HG2 )) (( segid " " and resid 17 and name HA )) 3.500 0.600 0.600 peak 2027 spectrum 1 weight 0.10000E+01 volume 0.12242E-02 ppm1 2.355 ppm2 4.096 CV 1 OR { 2027} (( segid " " and resid 17 and name HG3 )) (( segid " " and resid 17 and name HA )) ASSI { 2029} (( segid " " and resid 45 and name HG2 )) (( segid " " and resid 45 and name HA )) 3.300 0.500 0.500 peak 2029 spectrum 1 weight 0.10000E+01 volume 0.14525E-02 ppm1 2.336 ppm2 5.455 CV 1 ASSI { 2030} (( segid " " and resid 45 and name HG2 )) (( segid " " and resid 48 and name HA )) 3.500 3.500 2.500 peak 2030 spectrum 1 weight 0.10000E+01 volume 0.91984E-03 ppm1 2.336 ppm2 4.505 CV 1 ASSI { 2031} (( segid " " and resid 45 and name HG2 )) (( segid " " and resid 45 and name HG3 )) 1.700 0.100 0.500 peak 2031 spectrum 1 weight 0.10000E+01 volume 0.31823E-01 ppm1 2.337 ppm2 2.254 CV 1 ASSI { 2033} ( segid " " and resid 25 and name HE% ) ( segid " " and resid 53 and name HG2%) 3.000 0.400 0.400 peak 2033 spectrum 1 weight 0.10000E+01 volume 0.30329E-02 ppm1 2.202 ppm2 0.705 CV 1 ASSI { 2034} (( segid " " and resid 40 and name HB3 )) (( segid " " and resid 40 and name HA )) 2.700 0.400 0.400 peak 2034 spectrum 1 weight 0.10000E+01 volume 0.42931E-02 ppm1 2.338 ppm2 4.574 CV 1 ASSI { 2038} (( segid " " and resid 16 and name HG2 )) (( segid " " and resid 16 and name HA )) 3.400 0.600 0.600 peak 2038 spectrum 1 weight 0.10000E+01 volume 0.12343E-02 ppm1 2.298 ppm2 4.564 CV 1 ASSI { 2045} (( segid " " and resid 22 and name HB3 )) ( segid " " and resid 21 and name HB% ) 3.700 0.700 0.700 peak 2045 spectrum 1 weight 0.10000E+01 volume 0.14060E-02 ppm1 2.267 ppm2 1.455 CV 1 OR { 2045} (( segid " " and resid 22 and name HB2 )) ( segid " " and resid 21 and name HB% ) ASSI { 2046} (( segid " " and resid 45 and name HG3 )) (( segid " " and resid 45 and name HA )) 2.400 0.300 0.300 peak 2046 spectrum 1 weight 0.10000E+01 volume 0.56948E-02 ppm1 2.258 ppm2 5.457 CV 1 ASSI { 2047} (( segid " " and resid 45 and name HG3 )) (( segid " " and resid 45 and name HB2 )) 2.500 0.300 0.300 peak 2047 spectrum 1 weight 0.10000E+01 volume 0.37052E-02 ppm1 2.252 ppm2 1.961 CV 1 ASSI { 2048} (( segid " " and resid 50 and name HG2 )) (( segid " " and resid 50 and name HB3 )) 2.600 0.300 0.300 peak 2048 spectrum 1 weight 0.10000E+01 volume 0.32209E-02 ppm1 2.248 ppm2 1.737 CV 1 ASSI { 2049} (( segid " " and resid 50 and name HG2 )) ( segid " " and resid 34 and name HD1%) 3.200 0.500 0.500 peak 2049 spectrum 1 weight 0.10000E+01 volume 0.14106E-02 ppm1 2.240 ppm2 0.709 CV 1 ASSI { 2050} (( segid " " and resid 16 and name HG3 )) (( segid " " and resid 16 and name HA )) 3.000 3.000 3.000 peak 2050 spectrum 1 weight 0.10000E+01 volume 0.25018E-02 ppm1 2.255 ppm2 4.556 CV 1 ASSI { 2052} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 17 and name HB3 )) 1.700 0.100 0.500 peak 2052 spectrum 1 weight 0.10000E+01 volume 0.17232E-01 ppm1 2.247 ppm2 1.849 CV 1 ASSI { 2053} (( segid " " and resid 17 and name HB2 )) ( segid " " and resid 24 and name HG2%) 5.000 1.300 1.000 peak 2053 spectrum 1 weight 0.10000E+01 volume 0.38715E-03 ppm1 2.246 ppm2 1.338 CV 1 ASSI { 2054} (( segid " " and resid 45 and name HG3 )) (( segid " " and resid 48 and name HA )) 3.700 0.700 0.700 peak 2054 spectrum 1 weight 0.10000E+01 volume 0.61278E-03 ppm1 2.247 ppm2 4.507 CV 1 ASSI { 2056} (( segid " " and resid 50 and name HG2 )) (( segid " " and resid 49 and name HA )) 5.700 1.600 0.300 peak 2056 spectrum 1 weight 0.10000E+01 volume 0.16072E-03 ppm1 2.240 ppm2 4.701 CV 1 ASSI { 2057} (( segid " " and resid 50 and name HG2 )) (( segid " " and resid 50 and name HA )) 3.500 0.600 0.600 peak 2057 spectrum 1 weight 0.10000E+01 volume 0.10860E-02 ppm1 2.239 ppm2 5.562 CV 1 ASSI { 2061} ( segid " " and resid 25 and name HE% ) ( segid " " and resid 46 and name HG2%) 4.900 1.200 1.100 peak 2061 spectrum 1 weight 0.10000E+01 volume 0.20312E-03 ppm1 2.206 ppm2 0.977 CV 1 ASSI { 2062} (( segid " " and resid 54 and name HD2 )) (( segid " " and resid 53 and name HA )) 2.700 0.400 0.400 peak 2062 spectrum 1 weight 0.10000E+01 volume 0.26909E-02 ppm1 2.195 ppm2 4.791 CV 1 ASSI { 2063} (( segid " " and resid 54 and name HD2 )) (( segid " " and resid 54 and name HA )) 3.900 0.800 0.800 peak 2063 spectrum 1 weight 0.10000E+01 volume 0.55799E-03 ppm1 2.191 ppm2 3.608 CV 1 ASSI { 2065} (( segid " " and resid 54 and name HD2 )) (( segid " " and resid 53 and name HB )) 2.100 0.200 0.200 peak 2065 spectrum 1 weight 0.10000E+01 volume 0.67584E-02 ppm1 2.202 ppm2 1.790 CV 1 ASSI { 2066} (( segid " " and resid 54 and name HD2 )) (( segid " " and resid 54 and name HB3 )) 4.200 0.900 0.900 peak 2066 spectrum 1 weight 0.10000E+01 volume 0.59850E-03 ppm1 2.194 ppm2 1.329 CV 1 ASSI { 2068} ( segid " " and resid 25 and name HE% ) (( segid " " and resid 12 and name HG )) 5.200 1.400 0.800 peak 2068 spectrum 1 weight 0.10000E+01 volume 0.14884E-03 ppm1 2.201 ppm2 1.397 CV 1 ASSI { 2069} ( segid " " and resid 25 and name HE% ) ( segid " " and resid 46 and name HG1%) 5.300 1.400 0.700 peak 2069 spectrum 1 weight 0.10000E+01 volume 0.13098E-03 ppm1 2.201 ppm2 1.052 CV 1 ASSI { 2077} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HB3 )) 1.900 0.200 0.300 peak 2077 spectrum 1 weight 0.10000E+01 volume 0.11091E-01 ppm1 2.155 ppm2 1.930 CV 1 ASSI { 2078} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HG3 )) 2.800 0.400 0.400 peak 2078 spectrum 1 weight 0.10000E+01 volume 0.16067E-02 ppm1 2.153 ppm2 2.594 CV 1 ASSI { 2080} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HA )) 2.700 0.400 0.400 peak 2080 spectrum 1 weight 0.10000E+01 volume 0.29846E-02 ppm1 2.154 ppm2 4.906 CV 1 ASSI { 2083} (( segid " " and resid 25 and name HB2 )) ( segid " " and resid 11 and name HB% ) 2.700 0.400 0.400 peak 2083 spectrum 1 weight 0.10000E+01 volume 0.26494E-02 ppm1 2.153 ppm2 1.674 CV 1 ASSI { 2084} (( segid " " and resid 46 and name HB )) (( segid " " and resid 46 and name HA )) 2.600 0.300 0.300 peak 2084 spectrum 1 weight 0.10000E+01 volume 0.46269E-02 ppm1 2.140 ppm2 4.505 CV 1 ASSI { 2086} (( segid " " and resid 46 and name HB )) ( segid " " and resid 46 and name HG1%) 2.300 0.300 0.300 peak 2086 spectrum 1 weight 0.10000E+01 volume 0.67678E-02 ppm1 2.142 ppm2 1.051 CV 1 ASSI { 2087} (( segid " " and resid 46 and name HB )) ( segid " " and resid 46 and name HG2%) 2.300 0.300 0.300 peak 2087 spectrum 1 weight 0.10000E+01 volume 0.71498E-02 ppm1 2.144 ppm2 0.974 CV 1 ASSI { 2088} (( segid " " and resid 44 and name HB )) ( segid " " and resid 31 and name HD2%) 2.900 2.900 3.100 peak 2088 spectrum 1 weight 0.10000E+01 volume 0.77528E-02 ppm1 2.141 ppm2 0.920 CV 1 ASSI { 2089} (( segid " " and resid 46 and name HB )) ( segid " " and resid 23 and name HG2%) 4.400 4.400 1.600 peak 2089 spectrum 1 weight 0.10000E+01 volume 0.28866E-03 ppm1 2.142 ppm2 0.630 CV 1 ASSI { 2090} (( segid " " and resid 46 and name HB )) (( segid " " and resid 31 and name HA )) 3.900 3.900 2.100 peak 2090 spectrum 1 weight 0.10000E+01 volume 0.14267E-02 ppm1 2.138 ppm2 5.016 CV 1 ASSI { 2092} (( segid " " and resid 50 and name HG3 )) (( segid " " and resid 50 and name HB3 )) 2.900 0.400 0.400 peak 2092 spectrum 1 weight 0.10000E+01 volume 0.33893E-02 ppm1 2.126 ppm2 1.734 CV 1 ASSI { 2093} (( segid " " and resid 44 and name HB )) ( segid " " and resid 44 and name HG1%) 2.100 0.200 0.200 peak 2093 spectrum 1 weight 0.10000E+01 volume 0.10828E-01 ppm1 2.135 ppm2 0.876 CV 1 ASSI { 2096} (( segid " " and resid 44 and name HB )) (( segid " " and resid 33 and name HA )) 4.700 1.100 1.100 peak 2096 spectrum 1 weight 0.10000E+01 volume 0.18650E-03 ppm1 2.133 ppm2 4.412 CV 1 ASSI { 2098} (( segid " " and resid 50 and name HG3 )) (( segid " " and resid 45 and name HG2 )) 4.300 4.300 1.700 peak 2098 spectrum 1 weight 0.10000E+01 volume 0.13637E-02 ppm1 2.122 ppm2 2.347 CV 1 ASSI { 2099} (( segid " " and resid 50 and name HG3 )) (( segid " " and resid 50 and name HG2 )) 1.900 0.200 0.300 peak 2099 spectrum 1 weight 0.10000E+01 volume 0.13710E-01 ppm1 2.116 ppm2 2.236 CV 1 ASSI { 2100} (( segid " " and resid 50 and name HG3 )) (( segid " " and resid 50 and name HB2 )) 2.500 0.300 0.300 peak 2100 spectrum 1 weight 0.10000E+01 volume 0.53498E-02 ppm1 2.120 ppm2 1.866 CV 1 ASSI { 2101} (( segid " " and resid 44 and name HB )) (( segid " " and resid 31 and name HB2 )) 2.400 0.300 0.300 peak 2101 spectrum 1 weight 0.10000E+01 volume 0.50228E-02 ppm1 2.134 ppm2 1.633 CV 1 ASSI { 2102} (( segid " " and resid 44 and name HB )) (( segid " " and resid 31 and name HB3 )) 2.800 0.400 0.400 peak 2102 spectrum 1 weight 0.10000E+01 volume 0.22062E-02 ppm1 2.134 ppm2 1.473 CV 1 ASSI { 2103} (( segid " " and resid 44 and name HB )) ( segid " " and resid 44 and name HG2%) 2.200 0.300 0.300 peak 2103 spectrum 1 weight 0.10000E+01 volume 0.76563E-02 ppm1 2.134 ppm2 0.817 CV 1 ASSI { 2104} (( segid " " and resid 44 and name HB )) ( segid " " and resid 58 and name HG1%) 3.100 3.100 2.900 peak 2104 spectrum 1 weight 0.10000E+01 volume 0.23521E-02 ppm1 2.134 ppm2 0.775 CV 1 OR { 2104} (( segid " " and resid 44 and name HB )) ( segid " " and resid 58 and name HG2%) ASSI { 2105} (( segid " " and resid 44 and name HB )) (( segid " " and resid 45 and name HA )) 3.500 3.500 2.500 peak 2105 spectrum 1 weight 0.10000E+01 volume 0.10630E-02 ppm1 2.129 ppm2 5.457 CV 1 ASSI { 2107} ( segid " " and resid 25 and name HE% ) ( segid " " and resid 11 and name HB% ) 2.800 0.400 0.400 peak 2107 spectrum 1 weight 0.10000E+01 volume 0.28388E-02 ppm1 2.202 ppm2 1.674 CV 1 ASSI { 2108} ( segid " " and resid 25 and name HE% ) ( segid " " and resid 53 and name HG1%) 3.000 0.400 0.400 peak 2108 spectrum 1 weight 0.10000E+01 volume 0.22043E-02 ppm1 2.202 ppm2 1.130 CV 1 ASSI { 2109} ( segid " " and resid 25 and name HE% ) (( segid " " and resid 11 and name HA )) 3.500 0.600 0.600 peak 2109 spectrum 1 weight 0.10000E+01 volume 0.86460E-03 ppm1 2.203 ppm2 4.617 CV 1 ASSI { 2111} (( segid " " and resid 20 and name HB2 )) ( segid " " and resid 21 and name HB% ) 4.000 0.800 0.800 peak 2111 spectrum 1 weight 0.10000E+01 volume 0.43466E-03 ppm1 2.087 ppm2 1.468 CV 1 ASSI { 2114} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 19 and name HA )) 5.600 1.600 0.400 peak 2114 spectrum 1 weight 0.10000E+01 volume 0.20068E-03 ppm1 2.085 ppm2 4.900 CV 1 ASSI { 2115} ( segid " " and resid 25 and name HE% ) ( segid " " and resid 31 and name HD1%) 3.400 0.600 0.600 peak 2115 spectrum 1 weight 0.10000E+01 volume 0.84941E-03 ppm1 2.203 ppm2 0.881 CV 1 ASSI { 2116} (( segid " " and resid 54 and name HD2 )) (( segid " " and resid 54 and name HG2 )) 2.300 0.300 0.300 peak 2116 spectrum 1 weight 0.10000E+01 volume 0.50918E-02 ppm1 2.192 ppm2 0.674 CV 1 OR { 2116} (( segid " " and resid 54 and name HD2 )) (( segid " " and resid 54 and name HG3 )) ASSI { 2121} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HG3 )) 1.800 0.200 0.400 peak 2121 spectrum 1 weight 0.10000E+01 volume 0.35292E-01 ppm1 2.080 ppm2 1.995 CV 1 OR { 2121} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HG2 )) ASSI { 2122} ( segid " " and resid 25 and name HE% ) (( segid " " and resid 12 and name HB2 )) 4.600 1.000 1.000 peak 2122 spectrum 1 weight 0.10000E+01 volume 0.21601E-03 ppm1 2.203 ppm2 1.203 CV 1 ASSI { 2127} (( segid " " and resid 60 and name HB2 )) (( segid " " and resid 60 and name HD2 )) 2.800 2.800 3.200 peak 2127 spectrum 1 weight 0.10000E+01 volume 0.50273E-02 ppm1 2.068 ppm2 1.750 CV 1 ASSI { 2129} (( segid " " and resid 36 and name HB3 )) ( segid " " and resid 33 and name HD1%) 2.500 0.300 0.300 peak 2129 spectrum 1 weight 0.10000E+01 volume 0.38517E-02 ppm1 2.066 ppm2 0.395 CV 1 ASSI { 2130} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 7 and name HA )) 2.600 2.600 3.400 peak 2130 spectrum 1 weight 0.10000E+01 volume 0.55245E-02 ppm1 2.067 ppm2 4.534 CV 1 ASSI { 2132} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 33 and name HA )) 4.100 4.100 1.900 peak 2132 spectrum 1 weight 0.10000E+01 volume 0.67447E-03 ppm1 2.061 ppm2 4.409 CV 1 ASSI { 2133} (( segid " " and resid 60 and name HB2 )) (( segid " " and resid 60 and name HA )) 2.600 2.600 3.400 peak 2133 spectrum 1 weight 0.10000E+01 volume 0.53681E-02 ppm1 2.051 ppm2 4.487 CV 1 ASSI { 2136} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 6 and name HD2 )) 2.700 2.700 3.300 peak 2136 spectrum 1 weight 0.10000E+01 volume 0.33290E-02 ppm1 2.060 ppm2 1.683 CV 1 OR { 2136} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 6 and name HD3 )) ASSI { 2137} (( segid " " and resid 60 and name HB2 )) (( segid " " and resid 60 and name HG3 )) 2.700 2.700 3.300 peak 2137 spectrum 1 weight 0.10000E+01 volume 0.30270E-02 ppm1 2.059 ppm2 1.393 CV 1 OR { 2137} (( segid " " and resid 60 and name HB2 )) (( segid " " and resid 60 and name HG2 )) ASSI { 2138} (( segid " " and resid 13 and name HB3 )) (( segid " " and resid 13 and name HA )) 2.800 0.400 0.400 peak 2138 spectrum 1 weight 0.10000E+01 volume 0.23006E-02 ppm1 2.042 ppm2 4.623 CV 1 ASSI { 2139} (( segid " " and resid 13 and name HB3 )) (( segid " " and resid 13 and name HB2 )) 1.900 0.200 0.300 peak 2139 spectrum 1 weight 0.10000E+01 volume 0.14143E-01 ppm1 2.043 ppm2 3.035 CV 1 ASSI { 2144} (( segid " " and resid 9 and name HB )) (( segid " " and resid 58 and name HA )) 4.500 1.000 1.000 peak 2144 spectrum 1 weight 0.10000E+01 volume 0.64592E-03 ppm1 2.027 ppm2 5.547 CV 1 ASSI { 2145} (( segid " " and resid 9 and name HB )) ( segid " " and resid 9 and name HG2%) 2.400 0.300 0.300 peak 2145 spectrum 1 weight 0.10000E+01 volume 0.52115E-02 ppm1 2.028 ppm2 0.825 CV 1 ASSI { 2146} (( segid " " and resid 7 and name HB3 )) ( segid " " and resid 33 and name HD1%) 2.700 0.400 0.400 peak 2146 spectrum 1 weight 0.10000E+01 volume 0.22066E-02 ppm1 2.030 ppm2 0.395 CV 1 ASSI { 2147} (( segid " " and resid 9 and name HB )) (( segid " " and resid 9 and name HA )) 2.500 0.300 0.300 peak 2147 spectrum 1 weight 0.10000E+01 volume 0.41113E-02 ppm1 2.026 ppm2 5.232 CV 1 ASSI { 2149} (( segid " " and resid 9 and name HB )) ( segid " " and resid 9 and name HG1%) 2.300 0.300 0.300 peak 2149 spectrum 1 weight 0.10000E+01 volume 0.61323E-02 ppm1 2.026 ppm2 1.051 CV 1 ASSI { 2150} (( segid " " and resid 9 and name HB )) ( segid " " and resid 44 and name HG1%) 3.500 0.600 0.600 peak 2150 spectrum 1 weight 0.10000E+01 volume 0.17297E-02 ppm1 2.025 ppm2 0.873 CV 1 ASSI { 2151} (( segid " " and resid 9 and name HB )) ( segid " " and resid 58 and name HG2%) 2.800 0.400 0.400 peak 2151 spectrum 1 weight 0.10000E+01 volume 0.46130E-02 ppm1 2.026 ppm2 0.778 CV 1 ASSI { 2152} (( segid " " and resid 7 and name HB3 )) ( segid " " and resid 33 and name HD2%) 4.500 1.000 1.000 peak 2152 spectrum 1 weight 0.10000E+01 volume 0.61692E-03 ppm1 2.025 ppm2 0.715 CV 1 ASSI { 2154} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HA )) 2.800 0.400 0.400 peak 2154 spectrum 1 weight 0.10000E+01 volume 0.38967E-02 ppm1 2.016 ppm2 4.428 CV 1 ASSI { 2155} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HB3 )) 1.700 0.100 0.500 peak 2155 spectrum 1 weight 0.10000E+01 volume 0.26099E-01 ppm1 2.017 ppm2 1.918 CV 1 ASSI { 2157} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HG2 )) 3.200 0.500 0.500 peak 2157 spectrum 1 weight 0.10000E+01 volume 0.27361E-02 ppm1 2.016 ppm2 1.602 CV 1 ASSI { 2160} (( segid " " and resid 20 and name HG3 )) ( segid " " and resid 21 and name HB% ) 3.400 0.600 0.600 peak 2160 spectrum 1 weight 0.10000E+01 volume 0.11758E-02 ppm1 1.993 ppm2 1.464 CV 1 OR { 2160} (( segid " " and resid 20 and name HG2 )) ( segid " " and resid 21 and name HB% ) ASSI { 2162} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 20 and name HA )) 3.300 0.500 0.500 peak 2162 spectrum 1 weight 0.10000E+01 volume 0.34977E-02 ppm1 1.988 ppm2 4.534 CV 1 OR { 2162} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 20 and name HA )) ASSI { 2163} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 19 and name HB2 )) 5.600 5.600 0.400 peak 2163 spectrum 1 weight 0.10000E+01 volume 0.14387E-03 ppm1 1.989 ppm2 4.128 CV 1 OR { 2163} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 19 and name HB2 )) ASSI { 2165} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 19 and name HA )) 5.000 1.300 1.000 peak 2165 spectrum 1 weight 0.10000E+01 volume 0.45103E-03 ppm1 1.988 ppm2 4.897 CV 1 OR { 2165} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 19 and name HA )) ASSI { 2169} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 33 and name HA )) 2.800 0.400 0.400 peak 2169 spectrum 1 weight 0.10000E+01 volume 0.23729E-02 ppm1 1.828 ppm2 4.419 CV 1 OR { 2169} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 33 and name HA )) ASSI { 2170} (( segid " " and resid 45 and name HB3 )) (( segid " " and resid 3 and name HG3 )) 3.100 3.100 2.900 peak 2170 spectrum 1 weight 0.10000E+01 volume 0.29199E-03 ppm1 1.874 ppm2 2.467 CV 1 OR { 2170} (( segid " " and resid 45 and name HB3 )) (( segid " " and resid 3 and name HG2 )) ASSI { 2171} (( segid " " and resid 3 and name HB3 )) (( segid " " and resid 3 and name HB2 )) 2.000 0.200 0.200 peak 2171 spectrum 1 weight 0.10000E+01 volume 0.13278E-01 ppm1 1.965 ppm2 2.184 CV 1 ASSI { 2172} (( segid " " and resid 45 and name HB2 )) (( segid " " and resid 50 and name HB3 )) 2.700 2.700 3.300 peak 2172 spectrum 1 weight 0.10000E+01 volume 0.22577E-02 ppm1 1.964 ppm2 1.738 CV 1 ASSI { 2173} (( segid " " and resid 45 and name HB2 )) (( segid " " and resid 45 and name HA )) 2.800 0.400 0.400 peak 2173 spectrum 1 weight 0.10000E+01 volume 0.16910E-02 ppm1 1.956 ppm2 5.454 CV 1 ASSI { 2176} (( segid " " and resid 45 and name HB2 )) (( segid " " and resid 45 and name HG2 )) 3.000 0.400 0.400 peak 2176 spectrum 1 weight 0.10000E+01 volume 0.36472E-02 ppm1 1.953 ppm2 2.336 CV 1 ASSI { 2177} (( segid " " and resid 45 and name HB2 )) (( segid " " and resid 34 and name HG )) 3.800 0.700 0.700 peak 2177 spectrum 1 weight 0.10000E+01 volume 0.47098E-03 ppm1 1.959 ppm2 1.456 CV 1 ASSI { 2178} (( segid " " and resid 45 and name HB2 )) ( segid " " and resid 32 and name HG2%) 3.600 0.700 0.700 peak 2178 spectrum 1 weight 0.10000E+01 volume 0.16827E-02 ppm1 1.959 ppm2 1.154 CV 1 ASSI { 2179} (( segid " " and resid 45 and name HB2 )) (( segid " " and resid 45 and name HB3 )) 1.800 0.200 0.400 peak 2179 spectrum 1 weight 0.10000E+01 volume 0.14654E-01 ppm1 1.954 ppm2 1.880 CV 1 ASSI { 2180} (( segid " " and resid 45 and name HB2 )) ( segid " " and resid 34 and name HD1%) 2.600 2.600 3.400 peak 2180 spectrum 1 weight 0.10000E+01 volume 0.27342E-02 ppm1 1.951 ppm2 0.709 CV 1 ASSI { 2182} (( segid " " and resid 60 and name HD3 )) (( segid " " and resid 60 and name HA )) 3.800 0.700 0.700 peak 2182 spectrum 1 weight 0.10000E+01 volume 0.15165E-02 ppm1 1.671 ppm2 4.482 CV 1 ASSI { 2185} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 25 and name HA )) 2.700 0.400 0.400 peak 2185 spectrum 1 weight 0.10000E+01 volume 0.30593E-02 ppm1 1.928 ppm2 4.906 CV 1 ASSI { 2188} (( segid " " and resid 25 and name HB3 )) ( segid " " and resid 53 and name HG1%) 3.600 0.600 0.600 peak 2188 spectrum 1 weight 0.10000E+01 volume 0.55799E-03 ppm1 1.925 ppm2 1.131 CV 1 ASSI { 2190} (( segid " " and resid 25 and name HB3 )) ( segid " " and resid 31 and name HD2%) 3.400 0.600 0.600 peak 2190 spectrum 1 weight 0.10000E+01 volume 0.16684E-02 ppm1 1.920 ppm2 0.921 CV 1 ASSI { 2192} (( segid " " and resid 49 and name HB2 )) (( segid " " and resid 49 and name HG3 )) 2.200 0.200 0.200 peak 2192 spectrum 1 weight 0.10000E+01 volume 0.12831E-01 ppm1 1.909 ppm2 1.678 CV 1 OR { 2192} (( segid " " and resid 49 and name HB3 )) (( segid " " and resid 49 and name HG3 )) ASSI { 2193} (( segid " " and resid 58 and name HB )) ( segid " " and resid 9 and name HG1%) 3.300 0.500 0.500 peak 2193 spectrum 1 weight 0.10000E+01 volume 0.20114E-02 ppm1 1.918 ppm2 1.052 CV 1 ASSI { 2196} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 18 and name HA )) 3.000 0.500 0.500 peak 2196 spectrum 1 weight 0.10000E+01 volume 0.18494E-02 ppm1 1.913 ppm2 4.428 CV 1 ASSI { 2197} (( segid " " and resid 58 and name HB )) ( segid " " and resid 58 and name HG2%) 2.100 0.200 0.200 peak 2197 spectrum 1 weight 0.10000E+01 volume 0.11293E-01 ppm1 1.916 ppm2 0.777 CV 1 ASSI { 2199} (( segid " " and resid 58 and name HB )) (( segid " " and resid 9 and name HA )) 5.000 1.300 1.000 peak 2199 spectrum 1 weight 0.10000E+01 volume 0.34138E-03 ppm1 1.912 ppm2 5.233 CV 1 ASSI { 2200} (( segid " " and resid 58 and name HB )) (( segid " " and resid 11 and name HA )) 4.300 0.900 0.900 peak 2200 spectrum 1 weight 0.10000E+01 volume 0.32894E-03 ppm1 1.914 ppm2 4.620 CV 1 ASSI { 2201} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 18 and name HG2 )) 2.500 0.300 0.300 peak 2201 spectrum 1 weight 0.10000E+01 volume 0.43105E-02 ppm1 1.914 ppm2 1.600 CV 1 ASSI { 2203} (( segid " " and resid 58 and name HB )) ( segid " " and resid 9 and name HG2%) 2.800 0.400 0.400 peak 2203 spectrum 1 weight 0.10000E+01 volume 0.51609E-02 ppm1 1.914 ppm2 0.823 CV 1 ASSI { 2206} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 18 and name HG3 )) 3.300 0.500 0.500 peak 2206 spectrum 1 weight 0.10000E+01 volume 0.21371E-02 ppm1 1.920 ppm2 1.471 CV 1 ASSI { 2207} (( segid " " and resid 49 and name HB3 )) ( segid " " and resid 23 and name HG2%) 3.300 0.500 0.500 peak 2207 spectrum 1 weight 0.10000E+01 volume 0.14852E-02 ppm1 1.904 ppm2 0.630 CV 1 OR { 2207} (( segid " " and resid 49 and name HB2 )) ( segid " " and resid 23 and name HG2%) ASSI { 2208} (( segid " " and resid 49 and name HB2 )) (( segid " " and resid 49 and name HA )) 2.500 0.300 0.300 peak 2208 spectrum 1 weight 0.10000E+01 volume 0.54280E-02 ppm1 1.899 ppm2 4.699 CV 1 OR { 2208} (( segid " " and resid 49 and name HB3 )) (( segid " " and resid 49 and name HA )) ASSI { 2209} (( segid " " and resid 49 and name HB3 )) (( segid " " and resid 45 and name HG2 )) 5.300 1.400 0.700 peak 2209 spectrum 1 weight 0.10000E+01 volume 0.12771E-03 ppm1 1.896 ppm2 2.336 CV 1 OR { 2209} (( segid " " and resid 49 and name HB2 )) (( segid " " and resid 45 and name HG2 )) ASSI { 2210} (( segid " " and resid 49 and name HB3 )) (( segid " " and resid 49 and name HG2 )) 1.900 0.200 0.300 peak 2210 spectrum 1 weight 0.10000E+01 volume 0.21422E-01 ppm1 1.896 ppm2 1.747 CV 1 OR { 2210} (( segid " " and resid 49 and name HB2 )) (( segid " " and resid 49 and name HG2 )) ASSI { 2211} (( segid " " and resid 45 and name HB3 )) ( segid " " and resid 31 and name HD1%) 4.200 4.200 1.800 peak 2211 spectrum 1 weight 0.10000E+01 volume 0.58746E-03 ppm1 1.867 ppm2 0.880 CV 1 ASSI { 2213} (( segid " " and resid 45 and name HB3 )) ( segid " " and resid 44 and name HG2%) 3.600 3.600 2.400 peak 2213 spectrum 1 weight 0.10000E+01 volume 0.10570E-02 ppm1 1.873 ppm2 0.818 CV 1 ASSI { 2214} (( segid " " and resid 45 and name HB3 )) ( segid " " and resid 34 and name HD2%) 3.200 0.500 0.500 peak 2214 spectrum 1 weight 0.10000E+01 volume 0.20584E-02 ppm1 1.871 ppm2 0.757 CV 1 ASSI { 2215} (( segid " " and resid 45 and name HB3 )) ( segid " " and resid 34 and name HD1%) 3.100 0.500 0.500 peak 2215 spectrum 1 weight 0.10000E+01 volume 0.60955E-02 ppm1 1.868 ppm2 0.710 CV 1 ASSI { 2218} (( segid " " and resid 50 and name HB2 )) (( segid " " and resid 50 and name HB3 )) 1.600 0.100 0.600 peak 2218 spectrum 1 weight 0.10000E+01 volume 0.37384E-01 ppm1 1.855 ppm2 1.736 CV 1 ASSI { 2220} (( segid " " and resid 60 and name HB3 )) (( segid " " and resid 60 and name HG3 )) 2.900 2.900 3.100 peak 2220 spectrum 1 weight 0.10000E+01 volume 0.24810E-02 ppm1 1.863 ppm2 1.396 CV 1 OR { 2220} (( segid " " and resid 60 and name HB3 )) (( segid " " and resid 60 and name HG2 )) ASSI { 2221} (( segid " " and resid 39 and name HB2 )) (( segid " " and resid 38 and name HA )) 4.800 1.100 1.100 peak 2221 spectrum 1 weight 0.10000E+01 volume 0.65190E-03 ppm1 1.849 ppm2 4.852 CV 1 ASSI { 2222} (( segid " " and resid 60 and name HB3 )) (( segid " " and resid 60 and name HA )) 2.900 0.400 0.400 peak 2222 spectrum 1 weight 0.10000E+01 volume 0.17697E-02 ppm1 1.854 ppm2 4.486 CV 1 ASSI { 2223} (( segid " " and resid 60 and name HB3 )) (( segid " " and resid 60 and name HB2 )) 1.800 0.200 0.400 peak 2223 spectrum 1 weight 0.10000E+01 volume 0.17034E-01 ppm1 1.854 ppm2 2.061 CV 1 ASSI { 2224} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 17 and name HG3 )) 2.200 0.200 0.200 peak 2224 spectrum 1 weight 0.10000E+01 volume 0.99950E-02 ppm1 1.845 ppm2 2.346 CV 1 OR { 2224} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 17 and name HG2 )) ASSI { 2225} (( segid " " and resid 39 and name HB2 )) (( segid " " and resid 39 and name HG2 )) 2.500 0.300 0.300 peak 2225 spectrum 1 weight 0.10000E+01 volume 0.59344E-02 ppm1 1.853 ppm2 1.468 CV 1 OR { 2225} (( segid " " and resid 39 and name HB2 )) (( segid " " and resid 39 and name HG3 )) ASSI { 2227} (( segid " " and resid 33 and name HB3 )) ( segid " " and resid 9 and name HG1%) 3.100 0.500 0.500 peak 2227 spectrum 1 weight 0.10000E+01 volume 0.27882E-02 ppm1 1.828 ppm2 1.052 CV 1 OR { 2227} (( segid " " and resid 33 and name HB2 )) ( segid " " and resid 9 and name HG1%) ASSI { 2228} (( segid " " and resid 33 and name HB3 )) ( segid " " and resid 9 and name HG2%) 3.100 0.500 0.500 peak 2228 spectrum 1 weight 0.10000E+01 volume 0.19843E-02 ppm1 1.835 ppm2 0.825 CV 1 OR { 2228} (( segid " " and resid 33 and name HB2 )) ( segid " " and resid 9 and name HG2%) ASSI { 2232} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 22 and name HG2 )) 6.000 1.900 0.000 peak 2232 spectrum 1 weight 0.10000E+01 volume 0.14682E-03 ppm1 1.838 ppm2 2.660 CV 1 ASSI { 2234} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 32 and name HA )) 4.700 1.100 1.100 peak 2234 spectrum 1 weight 0.10000E+01 volume 0.53590E-03 ppm1 1.827 ppm2 4.628 CV 1 OR { 2234} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 32 and name HA )) ASSI { 2235} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HG3 )) 2.400 2.400 3.600 peak 2235 spectrum 1 weight 0.10000E+01 volume 0.66849E-02 ppm1 1.824 ppm2 1.345 CV 1 ASSI { 2237} (( segid " " and resid 33 and name HB2 )) ( segid " " and resid 33 and name HD1%) 2.600 2.600 3.400 peak 2237 spectrum 1 weight 0.10000E+01 volume 0.35504E-02 ppm1 1.827 ppm2 0.396 CV 1 OR { 2237} (( segid " " and resid 33 and name HB3 )) ( segid " " and resid 33 and name HD1%) ASSI { 2239} ( segid " " and resid 25 and name HE% ) (( segid " " and resid 15 and name HA )) 4.800 1.100 1.100 peak 2239 spectrum 1 weight 0.10000E+01 volume 0.51978E-03 ppm1 2.202 ppm2 4.731 CV 1 ASSI { 2240} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HA )) 2.700 0.400 0.400 peak 2240 spectrum 1 weight 0.10000E+01 volume 0.32628E-02 ppm1 1.817 ppm2 4.395 CV 1 ASSI { 2241} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HB3 )) 1.700 0.100 0.500 peak 2241 spectrum 1 weight 0.10000E+01 volume 0.24685E-01 ppm1 1.813 ppm2 1.701 CV 1 ASSI { 2242} (( segid " " and resid 30 and name HB )) (( segid " " and resid 30 and name HA )) 3.100 0.500 0.500 peak 2242 spectrum 1 weight 0.10000E+01 volume 0.15317E-02 ppm1 1.813 ppm2 5.007 CV 1 ASSI { 2243} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 16 and name HG3 )) 2.600 2.600 3.400 peak 2243 spectrum 1 weight 0.10000E+01 volume 0.53726E-02 ppm1 1.809 ppm2 2.249 CV 1 OR { 2243} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 16 and name HG3 )) ASSI { 2244} (( segid " " and resid 30 and name HB )) ( segid " " and resid 30 and name HG2%) 2.300 0.300 0.300 peak 2244 spectrum 1 weight 0.10000E+01 volume 0.82776E-02 ppm1 1.808 ppm2 0.910 CV 1 ASSI { 2245} (( segid " " and resid 30 and name HB )) ( segid " " and resid 30 and name HD1%) 2.800 0.400 0.400 peak 2245 spectrum 1 weight 0.10000E+01 volume 0.63532E-02 ppm1 1.808 ppm2 0.876 CV 1 ASSI { 2248} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 16 and name HA )) 2.600 0.300 0.300 peak 2248 spectrum 1 weight 0.10000E+01 volume 0.38677E-02 ppm1 1.799 ppm2 4.565 CV 1 OR { 2248} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 16 and name HA )) ASSI { 2250} (( segid " " and resid 39 and name HB3 )) (( segid " " and resid 39 and name HG3 )) 2.400 0.300 0.300 peak 2250 spectrum 1 weight 0.10000E+01 volume 0.72419E-02 ppm1 1.791 ppm2 1.470 CV 1 OR { 2250} (( segid " " and resid 39 and name HB3 )) (( segid " " and resid 39 and name HG2 )) ASSI { 2251} (( segid " " and resid 53 and name HB )) ( segid " " and resid 58 and name HG1%) 2.900 0.400 0.400 peak 2251 spectrum 1 weight 0.10000E+01 volume 0.23028E-02 ppm1 1.793 ppm2 0.780 CV 1 ASSI { 2252} (( segid " " and resid 53 and name HB )) (( segid " " and resid 53 and name HA )) 2.700 0.400 0.400 peak 2252 spectrum 1 weight 0.10000E+01 volume 0.30289E-02 ppm1 1.788 ppm2 4.793 CV 1 ASSI { 2255} (( segid " " and resid 39 and name HB3 )) (( segid " " and resid 39 and name HA )) 2.800 0.400 0.400 peak 2255 spectrum 1 weight 0.10000E+01 volume 0.28308E-02 ppm1 1.782 ppm2 4.258 CV 1 ASSI { 2257} (( segid " " and resid 53 and name HB )) ( segid " " and resid 44 and name HG2%) 3.600 0.600 0.600 peak 2257 spectrum 1 weight 0.10000E+01 volume 0.18917E-02 ppm1 1.785 ppm2 0.820 CV 1 ASSI { 2258} (( segid " " and resid 53 and name HB )) ( segid " " and resid 53 and name HG2%) 2.100 0.200 0.200 peak 2258 spectrum 1 weight 0.10000E+01 volume 0.12559E-01 ppm1 1.786 ppm2 0.707 CV 1 ASSI { 2260} (( segid " " and resid 59 and name HB2 )) (( segid " " and resid 59 and name HA )) 2.300 0.300 0.300 peak 2260 spectrum 1 weight 0.10000E+01 volume 0.75917E-02 ppm1 1.761 ppm2 4.853 CV 1 OR { 2260} (( segid " " and resid 59 and name HB3 )) (( segid " " and resid 59 and name HA )) ASSI { 2261} (( segid " " and resid 60 and name HD2 )) ( segid " " and resid 33 and name HD1%) 3.200 0.500 0.500 peak 2261 spectrum 1 weight 0.10000E+01 volume 0.85586E-03 ppm1 1.747 ppm2 0.396 CV 1 ASSI { 2262} (( segid " " and resid 49 and name HG2 )) (( segid " " and resid 49 and name HA )) 3.500 0.600 0.600 peak 2262 spectrum 1 weight 0.10000E+01 volume 0.12918E-02 ppm1 1.747 ppm2 4.699 CV 1 ASSI { 2263} (( segid " " and resid 60 and name HD2 )) (( segid " " and resid 60 and name HA )) 2.800 0.400 0.400 peak 2263 spectrum 1 weight 0.10000E+01 volume 0.16744E-02 ppm1 1.747 ppm2 4.487 CV 1 ASSI { 2265} (( segid " " and resid 50 and name HB3 )) (( segid " " and resid 45 and name HA )) 4.000 0.800 0.800 peak 2265 spectrum 1 weight 0.10000E+01 volume 0.41353E-03 ppm1 1.733 ppm2 5.454 CV 1 ASSI { 2266} (( segid " " and resid 23 and name HB )) (( segid " " and resid 23 and name HA )) 2.600 0.300 0.300 peak 2266 spectrum 1 weight 0.10000E+01 volume 0.33250E-02 ppm1 1.745 ppm2 4.549 CV 1 ASSI { 2267} (( segid " " and resid 23 and name HB )) (( segid " " and resid 51 and name HA2 )) 3.700 0.700 0.700 peak 2267 spectrum 1 weight 0.10000E+01 volume 0.12242E-02 ppm1 1.741 ppm2 3.924 CV 1 OR { 2267} (( segid " " and resid 23 and name HB )) (( segid " " and resid 51 and name HA1 )) ASSI { 2270} (( segid " " and resid 60 and name HD2 )) ( segid " " and resid 9 and name HG1%) 2.600 0.300 0.300 peak 2270 spectrum 1 weight 0.10000E+01 volume 0.27835E-02 ppm1 1.745 ppm2 1.051 CV 1 ASSI { 2271} (( segid " " and resid 23 and name HB )) ( segid " " and resid 46 and name HG2%) 3.600 0.600 0.600 peak 2271 spectrum 1 weight 0.10000E+01 volume 0.11353E-02 ppm1 1.745 ppm2 0.974 CV 1 ASSI { 2272} (( segid " " and resid 23 and name HB )) ( segid " " and resid 23 and name HG1%) 2.200 0.200 0.200 peak 2272 spectrum 1 weight 0.10000E+01 volume 0.10520E-01 ppm1 1.745 ppm2 0.707 CV 1 ASSI { 2273} (( segid " " and resid 23 and name HB )) ( segid " " and resid 23 and name HG2%) 2.200 0.200 0.200 peak 2273 spectrum 1 weight 0.10000E+01 volume 0.89315E-02 ppm1 1.746 ppm2 0.635 CV 1 ASSI { 2274} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HA )) 2.500 0.300 0.300 peak 2274 spectrum 1 weight 0.10000E+01 volume 0.57271E-02 ppm1 1.737 ppm2 4.887 CV 1 OR { 2274} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HA )) ASSI { 2275} (( segid " " and resid 18 and name HD2 )) (( segid " " and resid 18 and name HA )) 3.900 0.700 0.700 peak 2275 spectrum 1 weight 0.10000E+01 volume 0.13715E-02 ppm1 1.730 ppm2 4.427 CV 1 OR { 2275} (( segid " " and resid 18 and name HD3 )) (( segid " " and resid 18 and name HA )) ASSI { 2276} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 10 and name HB3 )) 1.400 0.100 0.800 peak 2276 spectrum 1 weight 0.10000E+01 volume 0.45164E-01 ppm1 1.735 ppm2 1.396 CV 1 ASSI { 2278} (( segid " " and resid 39 and name HD2 )) (( segid " " and resid 39 and name HE3 )) 3.000 3.000 3.000 peak 2278 spectrum 1 weight 0.10000E+01 volume 0.18503E-02 ppm1 1.723 ppm2 3.060 CV 1 OR { 2278} (( segid " " and resid 39 and name HD3 )) (( segid " " and resid 39 and name HE2 )) OR { 2278} (( segid " " and resid 39 and name HD2 )) (( segid " " and resid 39 and name HE2 )) OR { 2278} (( segid " " and resid 39 and name HD3 )) (( segid " " and resid 39 and name HE3 )) ASSI { 2279} (( segid " " and resid 18 and name HD3 )) (( segid " " and resid 18 and name HB2 )) 2.600 0.300 0.300 peak 2279 spectrum 1 weight 0.10000E+01 volume 0.47373E-02 ppm1 1.733 ppm2 2.023 CV 1 OR { 2279} (( segid " " and resid 18 and name HD2 )) (( segid " " and resid 18 and name HB2 )) ASSI { 2280} (( segid " " and resid 39 and name HD3 )) (( segid " " and resid 39 and name HG2 )) 2.100 0.200 0.200 peak 2280 spectrum 1 weight 0.10000E+01 volume 0.17357E-01 ppm1 1.732 ppm2 1.469 CV 1 OR { 2280} (( segid " " and resid 39 and name HD2 )) (( segid " " and resid 39 and name HG3 )) OR { 2280} (( segid " " and resid 39 and name HD2 )) (( segid " " and resid 39 and name HG2 )) OR { 2280} (( segid " " and resid 39 and name HD3 )) (( segid " " and resid 39 and name HG3 )) ASSI { 2281} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 10 and name HA )) 2.700 0.400 0.400 peak 2281 spectrum 1 weight 0.10000E+01 volume 0.17978E-02 ppm1 1.728 ppm2 5.131 CV 1 ASSI { 2285} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 10 and name HG )) 2.600 0.300 0.300 peak 2285 spectrum 1 weight 0.10000E+01 volume 0.46867E-02 ppm1 1.728 ppm2 1.271 CV 1 ASSI { 2288} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 9 and name HA )) 4.500 1.000 1.000 peak 2288 spectrum 1 weight 0.10000E+01 volume 0.57686E-03 ppm1 1.727 ppm2 5.234 CV 1 ASSI { 2290} (( segid " " and resid 10 and name HB2 )) ( segid " " and resid 10 and name HD1%) 2.100 0.200 0.200 peak 2290 spectrum 1 weight 0.10000E+01 volume 0.86321E-02 ppm1 1.727 ppm2 0.873 CV 1 ASSI { 2291} (( segid " " and resid 39 and name HD2 )) (( segid " " and resid 39 and name HA )) 5.300 1.400 0.700 peak 2291 spectrum 1 weight 0.10000E+01 volume 0.27371E-03 ppm1 1.716 ppm2 4.258 CV 1 OR { 2291} (( segid " " and resid 39 and name HD3 )) (( segid " " and resid 39 and name HA )) ASSI { 2293} (( segid " " and resid 53 and name HB )) ( segid " " and resid 53 and name HG1%) 2.000 0.200 0.200 peak 2293 spectrum 1 weight 0.10000E+01 volume 0.15124E-01 ppm1 1.796 ppm2 1.133 CV 1 ASSI { 2296} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HA )) 3.300 3.300 2.700 peak 2296 spectrum 1 weight 0.10000E+01 volume 0.15285E-02 ppm1 1.696 ppm2 4.391 CV 1 ASSI { 2297} ( segid " " and resid 11 and name HB% ) (( segid " " and resid 25 and name HG2 )) 4.000 0.800 0.800 peak 2297 spectrum 1 weight 0.10000E+01 volume 0.83836E-03 ppm1 1.674 ppm2 2.735 CV 1 ASSI { 2298} (( segid " " and resid 60 and name HD3 )) (( segid " " and resid 60 and name HG2 )) 2.100 2.100 3.900 peak 2298 spectrum 1 weight 0.10000E+01 volume 0.14834E-01 ppm1 1.685 ppm2 1.392 CV 1 OR { 2298} (( segid " " and resid 60 and name HD3 )) (( segid " " and resid 60 and name HG3 )) ASSI { 2299} (( segid " " and resid 8 and name HG )) (( segid " " and resid 8 and name HB3 )) 2.000 2.000 4.000 peak 2299 spectrum 1 weight 0.10000E+01 volume 0.19727E-01 ppm1 1.686 ppm2 1.356 CV 1 OR { 2299} (( segid " " and resid 8 and name HG )) (( segid " " and resid 8 and name HB2 )) ASSI { 2301} (( segid " " and resid 6 and name HD2 )) ( segid " " and resid 32 and name HG2%) 2.000 0.200 0.200 peak 2301 spectrum 1 weight 0.10000E+01 volume 0.17103E-01 ppm1 1.682 ppm2 1.148 CV 1 OR { 2301} (( segid " " and resid 6 and name HD3 )) ( segid " " and resid 32 and name HG2%) ASSI { 2302} (( segid " " and resid 60 and name HD3 )) ( segid " " and resid 33 and name HD1%) 4.100 0.900 0.900 peak 2302 spectrum 1 weight 0.10000E+01 volume 0.36251E-03 ppm1 1.682 ppm2 0.397 CV 1 ASSI { 2303} ( segid " " and resid 11 and name HB% ) (( segid " " and resid 30 and name HA )) 3.600 3.600 2.400 peak 2303 spectrum 1 weight 0.10000E+01 volume 0.10644E-02 ppm1 1.674 ppm2 5.007 CV 1 ASSI { 2307} ( segid " " and resid 11 and name HB% ) (( segid " " and resid 58 and name HA )) 4.800 1.200 1.200 peak 2307 spectrum 1 weight 0.10000E+01 volume 0.33097E-03 ppm1 1.675 ppm2 5.551 CV 1 ASSI { 2308} ( segid " " and resid 11 and name HB% ) (( segid " " and resid 11 and name HA )) 2.400 0.300 0.300 peak 2308 spectrum 1 weight 0.10000E+01 volume 0.54324E-02 ppm1 1.674 ppm2 4.619 CV 1 ASSI { 2314} (( segid " " and resid 49 and name HG3 )) ( segid " " and resid 23 and name HG1%) 3.800 0.700 0.700 peak 2314 spectrum 1 weight 0.10000E+01 volume 0.12808E-02 ppm1 1.674 ppm2 0.710 CV 1 ASSI { 2315} ( segid " " and resid 11 and name HB% ) (( segid " " and resid 10 and name HA )) 4.000 0.800 0.800 peak 2315 spectrum 1 weight 0.10000E+01 volume 0.13208E-02 ppm1 1.672 ppm2 5.131 CV 1 ASSI { 2316} (( segid " " and resid 49 and name HG3 )) (( segid " " and resid 49 and name HA )) 2.900 0.400 0.400 peak 2316 spectrum 1 weight 0.10000E+01 volume 0.16196E-02 ppm1 1.672 ppm2 4.697 CV 1 ASSI { 2317} (( segid " " and resid 49 and name HG3 )) (( segid " " and resid 49 and name HD3 )) 2.400 0.300 0.300 peak 2317 spectrum 1 weight 0.10000E+01 volume 0.53403E-02 ppm1 1.673 ppm2 3.302 CV 1 OR { 2317} (( segid " " and resid 49 and name HG3 )) (( segid " " and resid 49 and name HD2 )) ASSI { 2322} ( segid " " and resid 11 and name HB% ) (( segid " " and resid 12 and name HA )) 5.000 1.300 1.000 peak 2322 spectrum 1 weight 0.10000E+01 volume 0.13904E-03 ppm1 1.670 ppm2 3.929 CV 1 ASSI { 2324} (( segid " " and resid 60 and name HD3 )) ( segid " " and resid 9 and name HG1%) 3.500 0.600 0.600 peak 2324 spectrum 1 weight 0.10000E+01 volume 0.20584E-02 ppm1 1.670 ppm2 1.052 CV 1 ASSI { 2326} (( segid " " and resid 26 and name HD2 )) (( segid " " and resid 26 and name HA )) 2.500 0.300 0.300 peak 2326 spectrum 1 weight 0.10000E+01 volume 0.43013E-02 ppm1 1.666 ppm2 4.892 CV 1 OR { 2326} (( segid " " and resid 26 and name HD3 )) (( segid " " and resid 26 and name HA )) ASSI { 2327} (( segid " " and resid 61 and name HG )) (( segid " " and resid 61 and name HA )) 2.900 0.400 0.400 peak 2327 spectrum 1 weight 0.10000E+01 volume 0.20008E-02 ppm1 1.645 ppm2 4.467 CV 1 ASSI { 2328} ( segid " " and resid 11 and name HB% ) (( segid " " and resid 10 and name HG )) 3.000 3.000 3.000 peak 2328 spectrum 1 weight 0.10000E+01 volume 0.33250E-02 ppm1 1.667 ppm2 1.279 CV 1 ASSI { 2332} (( segid " " and resid 61 and name HG )) (( segid " " and resid 10 and name HB3 )) 2.000 0.200 0.200 peak 2332 spectrum 1 weight 0.10000E+01 volume 0.97555E-02 ppm1 1.645 ppm2 1.398 CV 1 ASSI { 2333} (( segid " " and resid 61 and name HG )) (( segid " " and resid 9 and name HA )) 3.000 0.500 0.500 peak 2333 spectrum 1 weight 0.10000E+01 volume 0.16040E-02 ppm1 1.645 ppm2 5.233 CV 1 ASSI { 2334} (( segid " " and resid 61 and name HG )) (( segid " " and resid 59 and name HE3 )) 2.200 2.200 3.800 peak 2334 spectrum 1 weight 0.10000E+01 volume 0.23056E-02 ppm1 1.645 ppm2 2.982 CV 1 OR { 2334} (( segid " " and resid 61 and name HG )) (( segid " " and resid 59 and name HE2 )) ASSI { 2337} (( segid " " and resid 61 and name HG )) ( segid " " and resid 61 and name HD2%) 2.000 0.200 0.200 peak 2337 spectrum 1 weight 0.10000E+01 volume 0.16859E-01 ppm1 1.642 ppm2 0.881 CV 1 ASSI { 2340} (( segid " " and resid 31 and name HB2 )) (( segid " " and resid 31 and name HA )) 2.700 0.400 0.400 peak 2340 spectrum 1 weight 0.10000E+01 volume 0.57549E-02 ppm1 1.630 ppm2 5.014 CV 1 ASSI { 2344} (( segid " " and resid 31 and name HB2 )) (( segid " " and resid 31 and name HB3 )) 1.700 0.100 0.500 peak 2344 spectrum 1 weight 0.10000E+01 volume 0.22674E-01 ppm1 1.632 ppm2 1.477 CV 1 ASSI { 2345} (( segid " " and resid 27 and name HD2 )) (( segid " " and resid 27 and name HG2 )) 2.100 0.200 0.200 peak 2345 spectrum 1 weight 0.10000E+01 volume 0.13208E-01 ppm1 1.615 ppm2 1.124 CV 1 OR { 2345} (( segid " " and resid 27 and name HD3 )) (( segid " " and resid 27 and name HG3 )) OR { 2345} (( segid " " and resid 27 and name HD3 )) (( segid " " and resid 27 and name HG2 )) OR { 2345} (( segid " " and resid 27 and name HD2 )) (( segid " " and resid 27 and name HG3 )) ASSI { 2346} (( segid " " and resid 43 and name HB2 )) (( segid " " and resid 43 and name HA )) 2.700 0.400 0.400 peak 2346 spectrum 1 weight 0.10000E+01 volume 0.20390E-02 ppm1 1.627 ppm2 4.527 CV 1 ASSI { 2351} (( segid " " and resid 43 and name HB2 )) (( segid " " and resid 34 and name HB3 )) 3.700 0.700 0.700 peak 2351 spectrum 1 weight 0.10000E+01 volume 0.44196E-02 ppm1 1.617 ppm2 1.204 CV 1 ASSI { 2353} (( segid " " and resid 43 and name HB2 )) (( segid " " and resid 43 and name HG3 )) 2.900 0.400 0.400 peak 2353 spectrum 1 weight 0.10000E+01 volume 0.12375E-02 ppm1 1.625 ppm2 0.414 CV 1 ASSI { 2357} (( segid " " and resid 31 and name HG )) (( segid " " and resid 31 and name HA )) 3.000 3.000 3.000 peak 2357 spectrum 1 weight 0.10000E+01 volume 0.33281E-02 ppm1 1.599 ppm2 5.014 CV 1 ASSI { 2358} (( segid " " and resid 27 and name HD3 )) (( segid " " and resid 26 and name HA )) 4.600 1.100 1.100 peak 2358 spectrum 1 weight 0.10000E+01 volume 0.33975E-03 ppm1 1.603 ppm2 4.891 CV 1 OR { 2358} (( segid " " and resid 27 and name HD2 )) (( segid " " and resid 26 and name HA )) ASSI { 2359} (( segid " " and resid 27 and name HD2 )) (( segid " " and resid 27 and name HA )) 3.300 0.600 0.600 peak 2359 spectrum 1 weight 0.10000E+01 volume 0.19322E-02 ppm1 1.602 ppm2 3.298 CV 1 OR { 2359} (( segid " " and resid 27 and name HD3 )) (( segid " " and resid 27 and name HA )) ASSI { 2361} (( segid " " and resid 31 and name HG )) ( segid " " and resid 31 and name HD2%) 2.300 0.300 0.300 peak 2361 spectrum 1 weight 0.10000E+01 volume 0.68504E-02 ppm1 1.597 ppm2 0.919 CV 1 ASSI { 2363} (( segid " " and resid 18 and name HG2 )) (( segid " " and resid 18 and name HG3 )) 1.700 0.100 0.500 peak 2363 spectrum 1 weight 0.10000E+01 volume 0.28921E-01 ppm1 1.597 ppm2 1.479 CV 1 ASSI { 2366} (( segid " " and resid 31 and name HG )) ( segid " " and resid 46 and name HG2%) 4.400 1.000 1.000 peak 2366 spectrum 1 weight 0.10000E+01 volume 0.85678E-03 ppm1 1.595 ppm2 0.973 CV 1 ASSI { 2369} (( segid " " and resid 34 and name HG )) (( segid " " and resid 33 and name HA )) 3.400 0.600 0.600 peak 2369 spectrum 1 weight 0.10000E+01 volume 0.10303E-02 ppm1 1.445 ppm2 4.409 CV 1 ASSI { 2370} (( segid " " and resid 61 and name HB2 )) (( segid " " and resid 9 and name HA )) 3.900 0.800 0.800 peak 2370 spectrum 1 weight 0.10000E+01 volume 0.55062E-03 ppm1 1.564 ppm2 5.233 CV 1 OR { 2370} (( segid " " and resid 61 and name HB3 )) (( segid " " and resid 9 and name HA )) ASSI { 2372} (( segid " " and resid 61 and name HB2 )) ( segid " " and resid 61 and name HD1%) 2.200 0.200 0.200 peak 2372 spectrum 1 weight 0.10000E+01 volume 0.95114E-02 ppm1 1.563 ppm2 0.878 CV 1 OR { 2372} (( segid " " and resid 61 and name HB3 )) ( segid " " and resid 61 and name HD1%) ASSI { 2373} (( segid " " and resid 61 and name HB3 )) (( segid " " and resid 61 and name HA )) 2.600 0.300 0.300 peak 2373 spectrum 1 weight 0.10000E+01 volume 0.44639E-02 ppm1 1.562 ppm2 4.463 CV 1 OR { 2373} (( segid " " and resid 61 and name HB2 )) (( segid " " and resid 61 and name HA )) ASSI { 2374} (( segid " " and resid 61 and name HB2 )) (( segid " " and resid 62 and name HB2 )) 4.700 1.100 1.100 peak 2374 spectrum 1 weight 0.10000E+01 volume 0.17904E-03 ppm1 1.561 ppm2 2.980 CV 1 OR { 2374} (( segid " " and resid 61 and name HB3 )) (( segid " " and resid 62 and name HB2 )) OR { 2374} (( segid " " and resid 61 and name HB2 )) (( segid " " and resid 62 and name HB3 )) OR { 2374} (( segid " " and resid 61 and name HB3 )) (( segid " " and resid 62 and name HB3 )) ASSI { 2377} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 13 and name HA )) 3.000 0.400 0.400 peak 2377 spectrum 1 weight 0.10000E+01 volume 0.15464E-02 ppm1 1.480 ppm2 4.625 CV 1 OR { 2377} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 13 and name HA )) ASSI { 2379} (( segid " " and resid 18 and name HG3 )) (( segid " " and resid 18 and name HB2 )) 3.000 3.000 3.000 peak 2379 spectrum 1 weight 0.10000E+01 volume 0.14567E-02 ppm1 1.468 ppm2 2.018 CV 1 ASSI { 2381} (( segid " " and resid 31 and name HB3 )) (( segid " " and resid 31 and name HA )) 2.700 0.400 0.400 peak 2381 spectrum 1 weight 0.10000E+01 volume 0.21624E-02 ppm1 1.472 ppm2 5.014 CV 1 ASSI { 2383} (( segid " " and resid 31 and name HB3 )) ( segid " " and resid 31 and name HD2%) 2.500 0.300 0.300 peak 2383 spectrum 1 weight 0.10000E+01 volume 0.42830E-02 ppm1 1.472 ppm2 0.921 CV 1 ASSI { 2384} (( segid " " and resid 31 and name HB3 )) ( segid " " and resid 31 and name HD1%) 2.400 0.300 0.300 peak 2384 spectrum 1 weight 0.10000E+01 volume 0.54372E-02 ppm1 1.471 ppm2 0.884 CV 1 ASSI { 2385} (( segid " " and resid 31 and name HB3 )) ( segid " " and resid 9 and name HG2%) 3.200 0.500 0.500 peak 2385 spectrum 1 weight 0.10000E+01 volume 0.63626E-02 ppm1 1.471 ppm2 0.825 CV 1 ASSI { 2386} (( segid " " and resid 18 and name HG3 )) (( segid " " and resid 18 and name HA )) 3.300 0.500 0.500 peak 2386 spectrum 1 weight 0.10000E+01 volume 0.14594E-02 ppm1 1.468 ppm2 4.430 CV 1 ASSI { 2387} (( segid " " and resid 59 and name HG2 )) (( segid " " and resid 59 and name HA )) 3.200 0.500 0.500 peak 2387 spectrum 1 weight 0.10000E+01 volume 0.20957E-02 ppm1 1.465 ppm2 4.853 CV 1 ASSI { 2391} (( segid " " and resid 39 and name HG3 )) (( segid " " and resid 39 and name HA )) 3.700 0.700 0.700 peak 2391 spectrum 1 weight 0.10000E+01 volume 0.96773E-03 ppm1 1.463 ppm2 4.259 CV 1 OR { 2391} (( segid " " and resid 39 and name HG2 )) (( segid " " and resid 39 and name HA )) ASSI { 2393} (( segid " " and resid 59 and name HG2 )) ( segid " " and resid 12 and name HD2%) 4.200 0.900 0.900 peak 2393 spectrum 1 weight 0.10000E+01 volume 0.91202E-03 ppm1 1.455 ppm2 0.650 CV 1 ASSI { 2394} ( segid " " and resid 21 and name HB% ) (( segid " " and resid 21 and name HA )) 2.200 0.300 0.300 peak 2394 spectrum 1 weight 0.10000E+01 volume 0.11772E-01 ppm1 1.451 ppm2 4.536 CV 1 ASSI { 2395} (( segid " " and resid 33 and name HG )) (( segid " " and resid 7 and name HB3 )) 3.400 3.400 2.600 peak 2395 spectrum 1 weight 0.10000E+01 volume 0.13388E-02 ppm1 1.150 ppm2 2.030 CV 1 ASSI { 2402} (( segid " " and resid 26 and name HG3 )) (( segid " " and resid 26 and name HA )) 3.000 0.400 0.400 peak 2402 spectrum 1 weight 0.10000E+01 volume 0.25929E-02 ppm1 1.434 ppm2 4.891 CV 1 OR { 2402} (( segid " " and resid 26 and name HG2 )) (( segid " " and resid 26 and name HA )) ASSI { 2404} (( segid " " and resid 34 and name HB2 )) (( segid " " and resid 34 and name HB3 )) 1.700 0.100 0.500 peak 2404 spectrum 1 weight 0.10000E+01 volume 0.18489E-01 ppm1 1.444 ppm2 1.204 CV 1 ASSI { 2405} (( segid " " and resid 34 and name HB2 )) (( segid " " and resid 43 and name HG2 )) 2.900 0.400 0.400 peak 2405 spectrum 1 weight 0.10000E+01 volume 0.12808E-02 ppm1 1.446 ppm2 1.058 CV 1 ASSI { 2406} (( segid " " and resid 34 and name HG )) ( segid " " and resid 34 and name HD1%) 2.200 0.200 0.200 peak 2406 spectrum 1 weight 0.10000E+01 volume 0.91664E-02 ppm1 1.445 ppm2 0.711 CV 1 ASSI { 2407} (( segid " " and resid 34 and name HB2 )) (( segid " " and resid 43 and name HG3 )) 5.800 1.700 0.200 peak 2407 spectrum 1 weight 0.10000E+01 volume 0.15110E-03 ppm1 1.447 ppm2 0.414 CV 1 ASSI { 2408} (( segid " " and resid 34 and name HG )) ( segid " " and resid 34 and name HD2%) 2.200 0.200 0.200 peak 2408 spectrum 1 weight 0.10000E+01 volume 0.98615E-02 ppm1 1.444 ppm2 0.754 CV 1 ASSI { 2410} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 6 and name HA )) 4.100 0.800 0.800 peak 2410 spectrum 1 weight 0.10000E+01 volume 0.61968E-03 ppm1 1.407 ppm2 4.393 CV 1 ASSI { 2411} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 10 and name HA )) 3.000 0.400 0.400 peak 2411 spectrum 1 weight 0.10000E+01 volume 0.26881E-02 ppm1 1.398 ppm2 5.131 CV 1 ASSI { 2413} (( segid " " and resid 10 and name HB3 )) ( segid " " and resid 61 and name HD2%) 2.300 0.300 0.300 peak 2413 spectrum 1 weight 0.10000E+01 volume 0.11597E-01 ppm1 1.397 ppm2 0.873 CV 1 ASSI { 2414} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 9 and name HA )) 4.600 1.100 1.100 peak 2414 spectrum 1 weight 0.10000E+01 volume 0.38745E-03 ppm1 1.395 ppm2 5.232 CV 1 ASSI { 2418} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 10 and name HG )) 1.900 1.900 4.100 peak 2418 spectrum 1 weight 0.10000E+01 volume 0.17656E-01 ppm1 1.397 ppm2 1.275 CV 1 ASSI { 2419} (( segid " " and resid 10 and name HB3 )) ( segid " " and resid 10 and name HD2%) 2.300 0.300 0.300 peak 2419 spectrum 1 weight 0.10000E+01 volume 0.70669E-02 ppm1 1.397 ppm2 0.827 CV 1 ASSI { 2420} (( segid " " and resid 12 and name HG )) (( segid " " and resid 12 and name HB3 )) 2.700 0.400 0.400 peak 2420 spectrum 1 weight 0.10000E+01 volume 0.52162E-02 ppm1 1.395 ppm2 0.770 CV 1 ASSI { 2421} (( segid " " and resid 60 and name HG2 )) ( segid " " and resid 33 and name HD1%) 3.900 0.700 0.700 peak 2421 spectrum 1 weight 0.10000E+01 volume 0.92262E-03 ppm1 1.388 ppm2 0.397 CV 1 OR { 2421} (( segid " " and resid 60 and name HG3 )) ( segid " " and resid 33 and name HD1%) ASSI { 2422} (( segid " " and resid 60 and name HG2 )) (( segid " " and resid 60 and name HA )) 2.900 0.400 0.400 peak 2422 spectrum 1 weight 0.10000E+01 volume 0.25326E-02 ppm1 1.390 ppm2 4.484 CV 1 OR { 2422} (( segid " " and resid 60 and name HG3 )) (( segid " " and resid 60 and name HA )) ASSI { 2423} (( segid " " and resid 12 and name HG )) (( segid " " and resid 58 and name HB )) 4.900 1.200 1.100 peak 2423 spectrum 1 weight 0.10000E+01 volume 0.29286E-03 ppm1 1.390 ppm2 1.915 CV 1 ASSI { 2427} (( segid " " and resid 59 and name HG3 )) (( segid " " and resid 59 and name HA )) 3.100 0.500 0.500 peak 2427 spectrum 1 weight 0.10000E+01 volume 0.13618E-02 ppm1 1.386 ppm2 4.852 CV 1 ASSI { 2428} (( segid " " and resid 12 and name HG )) (( segid " " and resid 11 and name HA )) 3.900 0.800 0.800 peak 2428 spectrum 1 weight 0.10000E+01 volume 0.90189E-03 ppm1 1.385 ppm2 4.619 CV 1 ASSI { 2429} (( segid " " and resid 18 and name HG2 )) (( segid " " and resid 18 and name HA )) 3.000 0.500 0.500 peak 2429 spectrum 1 weight 0.10000E+01 volume 0.19028E-02 ppm1 1.599 ppm2 4.428 CV 1 ASSI { 2432} (( segid " " and resid 12 and name HG )) ( segid " " and resid 12 and name HD1%) 2.300 0.300 0.300 peak 2432 spectrum 1 weight 0.10000E+01 volume 0.67308E-02 ppm1 1.387 ppm2 0.714 CV 1 ASSI { 2433} (( segid " " and resid 12 and name HG )) ( segid " " and resid 12 and name HD2%) 2.300 0.300 0.300 peak 2433 spectrum 1 weight 0.10000E+01 volume 0.69748E-02 ppm1 1.386 ppm2 0.650 CV 1 ASSI { 2436} (( segid " " and resid 43 and name HD3 )) (( segid " " and resid 43 and name HA )) 3.900 0.800 0.800 peak 2436 spectrum 1 weight 0.10000E+01 volume 0.12177E-02 ppm1 1.336 ppm2 4.533 CV 1 OR { 2436} (( segid " " and resid 43 and name HD2 )) (( segid " " and resid 43 and name HA )) ASSI { 2437} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 61 and name HB2 )) 2.600 0.400 0.400 peak 2437 spectrum 1 weight 0.10000E+01 volume 0.39791E-02 ppm1 1.353 ppm2 1.566 CV 1 OR { 2437} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 61 and name HB2 )) OR { 2437} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 61 and name HB3 )) OR { 2437} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 61 and name HB3 )) ASSI { 2439} (( segid " " and resid 6 and name HG3 )) (( segid " " and resid 6 and name HE2 )) 4.500 1.000 1.000 peak 2439 spectrum 1 weight 0.10000E+01 volume 0.21606E-03 ppm1 1.350 ppm2 2.971 CV 1 OR { 2439} (( segid " " and resid 6 and name HG3 )) (( segid " " and resid 6 and name HE3 )) ASSI { 2440} (( segid " " and resid 6 and name HG3 )) (( segid " " and resid 6 and name HD3 )) 2.000 0.200 0.200 peak 2440 spectrum 1 weight 0.10000E+01 volume 0.21841E-01 ppm1 1.345 ppm2 1.682 CV 1 OR { 2440} (( segid " " and resid 6 and name HG3 )) (( segid " " and resid 6 and name HD2 )) ASSI { 2441} (( segid " " and resid 8 and name HB2 )) ( segid " " and resid 30 and name HG2%) 2.300 0.300 0.300 peak 2441 spectrum 1 weight 0.10000E+01 volume 0.11638E-01 ppm1 1.352 ppm2 0.908 CV 1 OR { 2441} (( segid " " and resid 8 and name HB3 )) ( segid " " and resid 30 and name HG2%) ASSI { 2442} (( segid " " and resid 8 and name HB3 )) ( segid " " and resid 8 and name HD1%) 2.400 0.300 0.300 peak 2442 spectrum 1 weight 0.10000E+01 volume 0.80937E-02 ppm1 1.352 ppm2 0.852 CV 1 OR { 2442} (( segid " " and resid 8 and name HB2 )) ( segid " " and resid 8 and name HD1%) ASSI { 2444} ( segid " " and resid 24 and name HG2%) (( segid " " and resid 24 and name HA )) 2.900 2.900 3.100 peak 2444 spectrum 1 weight 0.10000E+01 volume 0.24198E-02 ppm1 1.337 ppm2 5.033 CV 1 ASSI { 2445} ( segid " " and resid 24 and name HG2%) (( segid " " and resid 25 and name HA )) 3.800 0.700 0.700 peak 2445 spectrum 1 weight 0.10000E+01 volume 0.50045E-03 ppm1 1.337 ppm2 4.907 CV 1 ASSI { 2446} ( segid " " and resid 24 and name HG2%) (( segid " " and resid 16 and name HA )) 2.700 0.400 0.400 peak 2446 spectrum 1 weight 0.10000E+01 volume 0.27691E-02 ppm1 1.335 ppm2 4.566 CV 1 ASSI { 2448} ( segid " " and resid 24 and name HG2%) (( segid " " and resid 16 and name HG2 )) 4.200 0.900 0.900 peak 2448 spectrum 1 weight 0.10000E+01 volume 0.28037E-03 ppm1 1.335 ppm2 2.300 CV 1 ASSI { 2451} ( segid " " and resid 24 and name HG2%) ( segid " " and resid 46 and name HG2%) 4.400 4.400 1.600 peak 2451 spectrum 1 weight 0.10000E+01 volume 0.33175E-03 ppm1 1.335 ppm2 0.973 CV 1 ASSI { 2452} (( segid " " and resid 43 and name HD2 )) ( segid " " and resid 34 and name HD1%) 2.800 0.400 0.400 peak 2452 spectrum 1 weight 0.10000E+01 volume 0.38957E-02 ppm1 1.334 ppm2 0.708 CV 1 OR { 2452} (( segid " " and resid 43 and name HD3 )) ( segid " " and resid 34 and name HD1%) ASSI { 2453} (( segid " " and resid 43 and name HD3 )) (( segid " " and resid 43 and name HG3 )) 2.800 0.400 0.400 peak 2453 spectrum 1 weight 0.10000E+01 volume 0.25303E-02 ppm1 1.333 ppm2 0.415 CV 1 OR { 2453} (( segid " " and resid 43 and name HD2 )) (( segid " " and resid 43 and name HG3 )) ASSI { 2454} (( segid " " and resid 54 and name HB3 )) ( segid " " and resid 55 and name HB% ) 4.000 0.800 0.800 peak 2454 spectrum 1 weight 0.10000E+01 volume 0.13112E-02 ppm1 1.333 ppm2 -0.065 CV 1 ASSI { 2457} (( segid " " and resid 43 and name HD2 )) (( segid " " and resid 43 and name HG2 )) 2.400 0.300 0.300 peak 2457 spectrum 1 weight 0.10000E+01 volume 0.59160E-02 ppm1 1.333 ppm2 1.065 CV 1 OR { 2457} (( segid " " and resid 43 and name HD3 )) (( segid " " and resid 43 and name HG2 )) ASSI { 2458} ( segid " " and resid 37 and name HG2%) (( segid " " and resid 35 and name HB2 )) 4.000 0.800 0.800 peak 2458 spectrum 1 weight 0.10000E+01 volume 0.34819E-03 ppm1 1.322 ppm2 2.826 CV 1 ASSI { 2459} ( segid " " and resid 37 and name HG2%) (( segid " " and resid 35 and name HB3 )) 4.100 0.900 0.900 peak 2459 spectrum 1 weight 0.10000E+01 volume 0.61323E-03 ppm1 1.328 ppm2 2.693 CV 1 ASSI { 2461} ( segid " " and resid 37 and name HG2%) (( segid " " and resid 38 and name HA )) 4.500 1.000 1.000 peak 2461 spectrum 1 weight 0.10000E+01 volume 0.21247E-03 ppm1 1.321 ppm2 4.854 CV 1 ASSI { 2462} (( segid " " and resid 54 and name HB3 )) (( segid " " and resid 57 and name HA )) 4.600 1.100 1.100 peak 2462 spectrum 1 weight 0.10000E+01 volume 0.64316E-03 ppm1 1.326 ppm2 4.776 CV 1 ASSI { 2466} (( segid " " and resid 54 and name HB3 )) (( segid " " and resid 54 and name HD3 )) 4.100 0.800 0.800 peak 2466 spectrum 1 weight 0.10000E+01 volume 0.23208E-03 ppm1 1.325 ppm2 2.474 CV 1 ASSI { 2467} (( segid " " and resid 54 and name HB3 )) ( segid " " and resid 56 and name HB% ) 2.800 0.400 0.400 peak 2467 spectrum 1 weight 0.10000E+01 volume 0.84574E-02 ppm1 1.326 ppm2 1.203 CV 1 ASSI { 2468} (( segid " " and resid 54 and name HB3 )) (( segid " " and resid 54 and name HB2 )) 1.800 0.200 0.400 peak 2468 spectrum 1 weight 0.10000E+01 volume 0.17674E-01 ppm1 1.325 ppm2 0.798 CV 1 ASSI { 2472} (( segid " " and resid 43 and name HB3 )) (( segid " " and resid 43 and name HG2 )) 2.300 0.300 0.300 peak 2472 spectrum 1 weight 0.10000E+01 volume 0.42208E-02 ppm1 1.285 ppm2 1.065 CV 1 ASSI { 2473} (( segid " " and resid 43 and name HB3 )) (( segid " " and resid 43 and name HG3 )) 3.200 0.500 0.500 peak 2473 spectrum 1 weight 0.10000E+01 volume 0.18263E-02 ppm1 1.284 ppm2 0.415 CV 1 ASSI { 2474} (( segid " " and resid 43 and name HB3 )) (( segid " " and resid 43 and name HA )) 3.000 0.500 0.500 peak 2474 spectrum 1 weight 0.10000E+01 volume 0.15948E-02 ppm1 1.282 ppm2 4.528 CV 1 ASSI { 2476} (( segid " " and resid 43 and name HB3 )) (( segid " " and resid 43 and name HB2 )) 1.700 0.100 0.500 peak 2476 spectrum 1 weight 0.10000E+01 volume 0.14083E-01 ppm1 1.281 ppm2 1.621 CV 1 ASSI { 2477} (( segid " " and resid 43 and name HB3 )) (( segid " " and resid 34 and name HB2 )) 2.000 0.200 0.200 peak 2477 spectrum 1 weight 0.10000E+01 volume 0.56765E-02 ppm1 1.281 ppm2 1.447 CV 1 OR { 2477} (( segid " " and resid 43 and name HB3 )) (( segid " " and resid 34 and name HG )) ASSI { 2478} (( segid " " and resid 43 and name HB3 )) (( segid " " and resid 34 and name HB3 )) 2.500 0.300 0.300 peak 2478 spectrum 1 weight 0.10000E+01 volume 0.10308E-01 ppm1 1.282 ppm2 1.204 CV 1 ASSI { 2479} (( segid " " and resid 10 and name HG )) ( segid " " and resid 12 and name HD1%) 4.000 0.800 0.800 peak 2479 spectrum 1 weight 0.10000E+01 volume 0.15230E-02 ppm1 1.273 ppm2 0.716 CV 1 ASSI { 2480} (( segid " " and resid 10 and name HG )) ( segid " " and resid 10 and name HD2%) 2.300 0.300 0.300 peak 2480 spectrum 1 weight 0.10000E+01 volume 0.70577E-02 ppm1 1.275 ppm2 0.827 CV 1 ASSI { 2481} (( segid " " and resid 10 and name HG )) (( segid " " and resid 10 and name HA )) 3.400 0.600 0.600 peak 2481 spectrum 1 weight 0.10000E+01 volume 0.93091E-03 ppm1 1.271 ppm2 5.131 CV 1 ASSI { 2484} (( segid " " and resid 10 and name HG )) ( segid " " and resid 10 and name HD1%) 2.300 0.300 0.300 peak 2484 spectrum 1 weight 0.10000E+01 volume 0.77069E-02 ppm1 1.272 ppm2 0.868 CV 1 ASSI { 2485} (( segid " " and resid 10 and name HG )) (( segid " " and resid 12 and name HA )) 4.400 1.000 1.000 peak 2485 spectrum 1 weight 0.10000E+01 volume 0.26273E-03 ppm1 1.266 ppm2 3.930 CV 1 ASSI { 2486} (( segid " " and resid 10 and name HG )) ( segid " " and resid 12 and name HD2%) 2.900 2.900 3.100 peak 2486 spectrum 1 weight 0.10000E+01 volume 0.15354E-02 ppm1 1.269 ppm2 0.650 CV 1 ASSI { 2487} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 13 and name HA )) 3.700 0.700 0.700 peak 2487 spectrum 1 weight 0.10000E+01 volume 0.67263E-03 ppm1 1.206 ppm2 4.621 CV 1 ASSI { 2488} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HG )) 2.400 0.300 0.300 peak 2488 spectrum 1 weight 0.10000E+01 volume 0.51700E-02 ppm1 1.213 ppm2 1.394 CV 1 ASSI { 2493} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 58 and name HA )) 5.000 1.200 1.000 peak 2493 spectrum 1 weight 0.10000E+01 volume 0.16753E-03 ppm1 1.206 ppm2 5.548 CV 1 ASSI { 2495} (( segid " " and resid 34 and name HB3 )) (( segid " " and resid 35 and name HB3 )) 5.100 1.300 0.900 peak 2495 spectrum 1 weight 0.10000E+01 volume 0.21592E-03 ppm1 1.198 ppm2 2.689 CV 1 ASSI { 2498} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HB3 )) 1.900 0.200 0.300 peak 2498 spectrum 1 weight 0.10000E+01 volume 0.13982E-01 ppm1 1.206 ppm2 0.758 CV 1 ASSI { 2499} (( segid " " and resid 12 and name HB2 )) ( segid " " and resid 12 and name HD1%) 2.100 0.200 0.200 peak 2499 spectrum 1 weight 0.10000E+01 volume 0.12352E-01 ppm1 1.203 ppm2 0.712 CV 1 ASSI { 2500} (( segid " " and resid 12 and name HB2 )) ( segid " " and resid 12 and name HD2%) 3.400 0.600 0.600 peak 2500 spectrum 1 weight 0.10000E+01 volume 0.25868E-02 ppm1 1.206 ppm2 0.651 CV 1 ASSI { 2501} (( segid " " and resid 34 and name HB3 )) (( segid " " and resid 44 and name HA )) 4.700 1.100 1.100 peak 2501 spectrum 1 weight 0.10000E+01 volume 0.43042E-03 ppm1 1.201 ppm2 5.412 CV 1 ASSI { 2502} (( segid " " and resid 34 and name HB3 )) (( segid " " and resid 34 and name HA )) 2.800 0.400 0.400 peak 2502 spectrum 1 weight 0.10000E+01 volume 0.20303E-02 ppm1 1.203 ppm2 4.541 CV 1 ASSI { 2503} (( segid " " and resid 43 and name HG2 )) (( segid " " and resid 43 and name HA )) 2.500 0.300 0.300 peak 2503 spectrum 1 weight 0.10000E+01 volume 0.52897E-02 ppm1 1.065 ppm2 4.525 CV 1 ASSI { 2506} (( segid " " and resid 34 and name HB3 )) (( segid " " and resid 43 and name HG2 )) 2.900 2.900 3.100 peak 2506 spectrum 1 weight 0.10000E+01 volume 0.43746E-02 ppm1 1.201 ppm2 1.057 CV 1 ASSI { 2512} ( segid " " and resid 32 and name HG2%) (( segid " " and resid 34 and name HG )) 2.700 0.400 0.400 peak 2512 spectrum 1 weight 0.10000E+01 volume 0.30058E-02 ppm1 1.156 ppm2 1.445 CV 1 ASSI { 2514} (( segid " " and resid 30 and name HG13)) (( segid " " and resid 30 and name HA )) 3.200 0.500 0.500 peak 2514 spectrum 1 weight 0.10000E+01 volume 0.16238E-02 ppm1 1.147 ppm2 5.005 CV 1 OR { 2514} (( segid " " and resid 30 and name HG12)) (( segid " " and resid 30 and name HA )) ASSI { 2515} ( segid " " and resid 32 and name HG2%) (( segid " " and resid 32 and name HA )) 2.800 0.400 0.400 peak 2515 spectrum 1 weight 0.10000E+01 volume 0.29620E-02 ppm1 1.153 ppm2 4.629 CV 1 ASSI { 2516} ( segid " " and resid 32 and name HG2%) (( segid " " and resid 34 and name HA )) 3.700 0.700 0.700 peak 2516 spectrum 1 weight 0.10000E+01 volume 0.78772E-03 ppm1 1.154 ppm2 4.540 CV 1 ASSI { 2517} (( segid " " and resid 33 and name HG )) (( segid " " and resid 33 and name HA )) 2.500 0.300 0.300 peak 2517 spectrum 1 weight 0.10000E+01 volume 0.44408E-02 ppm1 1.154 ppm2 4.410 CV 1 ASSI { 2519} ( segid " " and resid 32 and name HG2%) (( segid " " and resid 5 and name HA1 )) 3.200 3.200 2.800 peak 2519 spectrum 1 weight 0.10000E+01 volume 0.21588E-03 ppm1 1.154 ppm2 3.972 CV 1 OR { 2519} ( segid " " and resid 32 and name HG2%) (( segid " " and resid 5 and name HA2 )) ASSI { 2522} (( segid " " and resid 33 and name HG )) (( segid " " and resid 33 and name HB3 )) 1.900 0.200 0.300 peak 2522 spectrum 1 weight 0.10000E+01 volume 0.22964E-01 ppm1 1.152 ppm2 1.825 CV 1 OR { 2522} (( segid " " and resid 33 and name HG )) (( segid " " and resid 33 and name HB2 )) ASSI { 2523} ( segid " " and resid 32 and name HG2%) (( segid " " and resid 6 and name HG3 )) 3.800 0.700 0.700 peak 2523 spectrum 1 weight 0.10000E+01 volume 0.70530E-03 ppm1 1.153 ppm2 1.337 CV 1 ASSI { 2524} (( segid " " and resid 33 and name HG )) ( segid " " and resid 9 and name HG1%) 2.200 2.200 3.800 peak 2524 spectrum 1 weight 0.10000E+01 volume 0.76471E-02 ppm1 1.153 ppm2 1.053 CV 1 ASSI { 2527} ( segid " " and resid 32 and name HG2%) ( segid " " and resid 34 and name HD2%) 2.400 0.300 0.300 peak 2527 spectrum 1 weight 0.10000E+01 volume 0.77804E-02 ppm1 1.151 ppm2 0.757 CV 1 ASSI { 2528} (( segid " " and resid 33 and name HG )) ( segid " " and resid 33 and name HD1%) 2.200 0.200 0.200 peak 2528 spectrum 1 weight 0.10000E+01 volume 0.93044E-02 ppm1 1.153 ppm2 0.396 CV 1 ASSI { 2529} (( segid " " and resid 33 and name HG )) ( segid " " and resid 33 and name HD2%) 2.000 0.200 0.200 peak 2529 spectrum 1 weight 0.10000E+01 volume 0.14106E-01 ppm1 1.152 ppm2 0.713 CV 1 ASSI { 2532} ( segid " " and resid 32 and name HG2%) (( segid " " and resid 6 and name HG2 )) 3.300 0.500 0.500 peak 2532 spectrum 1 weight 0.10000E+01 volume 0.23226E-02 ppm1 1.154 ppm2 1.415 CV 1 ASSI { 2534} ( segid " " and resid 53 and name HG1%) (( segid " " and resid 44 and name HB )) 5.000 1.200 1.000 peak 2534 spectrum 1 weight 0.10000E+01 volume 0.30496E-03 ppm1 1.128 ppm2 2.143 CV 1 ASSI { 2536} ( segid " " and resid 53 and name HG1%) (( segid " " and resid 52 and name HA )) 4.600 1.000 1.000 peak 2536 spectrum 1 weight 0.10000E+01 volume 0.17159E-03 ppm1 1.129 ppm2 5.657 CV 1 ASSI { 2537} ( segid " " and resid 53 and name HG1%) (( segid " " and resid 53 and name HA )) 2.900 2.900 3.100 peak 2537 spectrum 1 weight 0.10000E+01 volume 0.22126E-02 ppm1 1.128 ppm2 4.793 CV 1 ASSI { 2538} ( segid " " and resid 53 and name HG1%) (( segid " " and resid 23 and name HA )) 3.100 3.100 2.900 peak 2538 spectrum 1 weight 0.10000E+01 volume 0.30386E-03 ppm1 1.128 ppm2 4.539 CV 1 ASSI { 2539} (( segid " " and resid 27 and name HG2 )) (( segid " " and resid 28 and name HA1 )) 4.700 1.100 1.100 peak 2539 spectrum 1 weight 0.10000E+01 volume 0.23640E-03 ppm1 1.123 ppm2 4.483 CV 1 OR { 2539} (( segid " " and resid 27 and name HG3 )) (( segid " " and resid 28 and name HA1 )) ASSI { 2540} ( segid " " and resid 53 and name HG1%) (( segid " " and resid 25 and name HG2 )) 3.600 0.600 0.600 peak 2540 spectrum 1 weight 0.10000E+01 volume 0.44036E-03 ppm1 1.129 ppm2 2.742 CV 1 ASSI { 2544} ( segid " " and resid 53 and name HG1%) ( segid " " and resid 44 and name HG2%) 2.300 0.300 0.300 peak 2544 spectrum 1 weight 0.10000E+01 volume 0.66985E-02 ppm1 1.129 ppm2 0.816 CV 1 ASSI { 2545} ( segid " " and resid 53 and name HG1%) ( segid " " and resid 53 and name HG2%) 2.100 0.200 0.200 peak 2545 spectrum 1 weight 0.10000E+01 volume 0.13452E-01 ppm1 1.129 ppm2 0.707 CV 1 ASSI { 2546} ( segid " " and resid 53 and name HG1%) ( segid " " and resid 23 and name HG2%) 2.800 0.400 0.400 peak 2546 spectrum 1 weight 0.10000E+01 volume 0.27486E-02 ppm1 1.128 ppm2 0.630 CV 1 ASSI { 2550} (( segid " " and resid 27 and name HG3 )) (( segid " " and resid 13 and name HA )) 3.400 0.600 0.600 peak 2550 spectrum 1 weight 0.10000E+01 volume 0.12458E-02 ppm1 1.120 ppm2 4.625 CV 1 OR { 2550} (( segid " " and resid 27 and name HG2 )) (( segid " " and resid 13 and name HA )) ASSI { 2552} ( segid " " and resid 32 and name HG2%) (( segid " " and resid 6 and name HE3 )) 3.900 3.900 2.100 peak 2552 spectrum 1 weight 0.10000E+01 volume 0.43737E-03 ppm1 1.149 ppm2 2.970 CV 1 OR { 2552} ( segid " " and resid 32 and name HG2%) (( segid " " and resid 6 and name HE2 )) ASSI { 2554} (( segid " " and resid 27 and name HG3 )) (( segid " " and resid 27 and name HB3 )) 2.300 0.300 0.300 peak 2554 spectrum 1 weight 0.10000E+01 volume 0.75180E-02 ppm1 1.116 ppm2 1.484 CV 1 OR { 2554} (( segid " " and resid 27 and name HG3 )) (( segid " " and resid 27 and name HB2 )) OR { 2554} (( segid " " and resid 27 and name HG2 )) (( segid " " and resid 27 and name HB3 )) OR { 2554} (( segid " " and resid 27 and name HG2 )) (( segid " " and resid 27 and name HB2 )) ASSI { 2556} ( segid " " and resid 46 and name HG1%) (( segid " " and resid 26 and name HG3 )) 2.400 2.400 3.600 peak 2556 spectrum 1 weight 0.10000E+01 volume 0.12601E-02 ppm1 1.050 ppm2 1.446 CV 1 OR { 2556} ( segid " " and resid 46 and name HG1%) (( segid " " and resid 26 and name HG2 )) ASSI { 2558} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 58 and name HA )) 5.400 1.500 0.600 peak 2558 spectrum 1 weight 0.10000E+01 volume 0.17499E-03 ppm1 1.051 ppm2 5.552 CV 1 ASSI { 2559} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 8 and name HA )) 4.200 0.900 0.900 peak 2559 spectrum 1 weight 0.10000E+01 volume 0.43689E-03 ppm1 1.052 ppm2 5.415 CV 1 ASSI { 2560} ( segid " " and resid 46 and name HG1%) (( segid " " and resid 31 and name HA )) 4.100 0.800 0.800 peak 2560 spectrum 1 weight 0.10000E+01 volume 0.43280E-03 ppm1 1.051 ppm2 5.014 CV 1 ASSI { 2561} ( segid " " and resid 46 and name HG1%) (( segid " " and resid 25 and name HA )) 4.700 4.700 1.300 peak 2561 spectrum 1 weight 0.10000E+01 volume 0.13540E-03 ppm1 1.052 ppm2 4.904 CV 1 ASSI { 2562} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 32 and name HA )) 5.300 1.400 0.700 peak 2562 spectrum 1 weight 0.10000E+01 volume 0.14686E-03 ppm1 1.049 ppm2 4.623 CV 1 ASSI { 2563} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 60 and name HA )) 2.200 0.200 0.200 peak 2563 spectrum 1 weight 0.10000E+01 volume 0.85907E-02 ppm1 1.049 ppm2 4.495 CV 1 ASSI { 2564} ( segid " " and resid 46 and name HG1%) (( segid " " and resid 47 and name HA )) 5.400 1.500 0.600 peak 2564 spectrum 1 weight 0.10000E+01 volume 0.18600E-03 ppm1 1.049 ppm2 4.345 CV 1 ASSI { 2565} ( segid " " and resid 46 and name HG1%) (( segid " " and resid 47 and name HB3 )) 3.700 0.700 0.700 peak 2565 spectrum 1 weight 0.10000E+01 volume 0.57594E-03 ppm1 1.049 ppm2 2.881 CV 1 ASSI { 2570} ( segid " " and resid 46 and name HG1%) ( segid " " and resid 46 and name HG2%) 2.100 0.200 0.200 peak 2570 spectrum 1 weight 0.10000E+01 volume 0.15322E-01 ppm1 1.049 ppm2 0.974 CV 1 ASSI { 2571} ( segid " " and resid 46 and name HG1%) ( segid " " and resid 31 and name HD2%) 2.000 0.200 0.200 peak 2571 spectrum 1 weight 0.10000E+01 volume 0.13568E-01 ppm1 1.051 ppm2 0.919 CV 1 ASSI { 2572} ( segid " " and resid 46 and name HG1%) ( segid " " and resid 31 and name HD1%) 2.400 0.300 0.300 peak 2572 spectrum 1 weight 0.10000E+01 volume 0.10087E-01 ppm1 1.051 ppm2 0.883 CV 1 ASSI { 2573} ( segid " " and resid 9 and name HG1%) ( segid " " and resid 33 and name HD2%) 2.900 0.400 0.400 peak 2573 spectrum 1 weight 0.10000E+01 volume 0.55568E-02 ppm1 1.051 ppm2 0.710 CV 1 ASSI { 2574} ( segid " " and resid 46 and name HG1%) ( segid " " and resid 23 and name HG2%) 4.000 0.800 0.800 peak 2574 spectrum 1 weight 0.10000E+01 volume 0.10119E-02 ppm1 1.051 ppm2 0.631 CV 1 ASSI { 2575} ( segid " " and resid 9 and name HG1%) ( segid " " and resid 33 and name HD1%) 2.200 0.200 0.200 peak 2575 spectrum 1 weight 0.10000E+01 volume 0.10179E-01 ppm1 1.051 ppm2 0.401 CV 1 ASSI { 2576} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 9 and name HA )) 2.600 0.300 0.300 peak 2576 spectrum 1 weight 0.10000E+01 volume 0.32932E-02 ppm1 1.049 ppm2 5.232 CV 1 ASSI { 2577} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 33 and name HA )) 4.600 1.100 1.100 peak 2577 spectrum 1 weight 0.10000E+01 volume 0.40896E-03 ppm1 1.049 ppm2 4.414 CV 1 ASSI { 2578} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 60 and name HE3 )) 5.300 1.400 0.700 peak 2578 spectrum 1 weight 0.10000E+01 volume 0.11726E-03 ppm1 1.049 ppm2 2.705 CV 1 ASSI { 2582} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 60 and name HG2 )) 3.200 0.500 0.500 peak 2582 spectrum 1 weight 0.10000E+01 volume 0.22605E-02 ppm1 1.049 ppm2 1.390 CV 1 OR { 2582} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 60 and name HG3 )) ASSI { 2583} ( segid " " and resid 9 and name HG1%) ( segid " " and resid 9 and name HG2%) 2.200 0.200 0.200 peak 2583 spectrum 1 weight 0.10000E+01 volume 0.97003E-02 ppm1 1.049 ppm2 0.824 CV 1 ASSI { 2584} ( segid " " and resid 9 and name HG1%) ( segid " " and resid 58 and name HG2%) 2.400 0.300 0.300 peak 2584 spectrum 1 weight 0.10000E+01 volume 0.68460E-02 ppm1 1.049 ppm2 0.779 CV 1 ASSI { 2585} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 59 and name HA )) 4.900 1.200 1.100 peak 2585 spectrum 1 weight 0.10000E+01 volume 0.11804E-03 ppm1 1.048 ppm2 4.851 CV 1 ASSI { 2587} ( segid " " and resid 46 and name HG2%) (( segid " " and resid 25 and name HA )) 4.400 1.000 1.000 peak 2587 spectrum 1 weight 0.10000E+01 volume 0.30942E-03 ppm1 0.970 ppm2 4.906 CV 1 ASSI { 2588} ( segid " " and resid 46 and name HG2%) (( segid " " and resid 46 and name HA )) 3.100 0.500 0.500 peak 2588 spectrum 1 weight 0.10000E+01 volume 0.16353E-02 ppm1 0.970 ppm2 4.505 CV 1 ASSI { 2590} ( segid " " and resid 46 and name HG2%) (( segid " " and resid 25 and name HB3 )) 3.100 3.100 2.900 peak 2590 spectrum 1 weight 0.10000E+01 volume 0.10138E-02 ppm1 0.970 ppm2 1.918 CV 1 ASSI { 2592} ( segid " " and resid 46 and name HG2%) ( segid " " and resid 53 and name HG1%) 3.400 0.600 0.600 peak 2592 spectrum 1 weight 0.10000E+01 volume 0.15800E-02 ppm1 0.970 ppm2 1.129 CV 1 ASSI { 2594} ( segid " " and resid 46 and name HG2%) ( segid " " and resid 31 and name HD1%) 2.000 0.200 0.200 peak 2594 spectrum 1 weight 0.10000E+01 volume 0.17260E-01 ppm1 0.969 ppm2 0.885 CV 1 ASSI { 2595} ( segid " " and resid 46 and name HG2%) ( segid " " and resid 44 and name HG2%) 2.700 0.400 0.400 peak 2595 spectrum 1 weight 0.10000E+01 volume 0.33266E-02 ppm1 0.969 ppm2 0.819 CV 1 ASSI { 2596} ( segid " " and resid 46 and name HG2%) ( segid " " and resid 23 and name HG1%) 2.700 0.400 0.400 peak 2596 spectrum 1 weight 0.10000E+01 volume 0.49861E-02 ppm1 0.973 ppm2 0.704 CV 1 ASSI { 2597} ( segid " " and resid 46 and name HG2%) ( segid " " and resid 23 and name HG2%) 2.900 2.900 3.100 peak 2597 spectrum 1 weight 0.10000E+01 volume 0.17007E-02 ppm1 0.970 ppm2 0.630 CV 1 ASSI { 2598} ( segid " " and resid 46 and name HG2%) (( segid " " and resid 45 and name HA )) 4.500 4.500 1.500 peak 2598 spectrum 1 weight 0.10000E+01 volume 0.24758E-03 ppm1 0.971 ppm2 5.455 CV 1 ASSI { 2599} ( segid " " and resid 46 and name HG2%) (( segid " " and resid 31 and name HA )) 5.100 1.300 0.900 peak 2599 spectrum 1 weight 0.10000E+01 volume 0.19714E-03 ppm1 0.969 ppm2 5.014 CV 1 ASSI { 2609} ( segid " " and resid 31 and name HD2%) (( segid " " and resid 25 and name HB2 )) 2.800 0.400 0.400 peak 2609 spectrum 1 weight 0.10000E+01 volume 0.22628E-02 ppm1 0.922 ppm2 2.143 CV 1 ASSI { 2613} ( segid " " and resid 31 and name HD2%) (( segid " " and resid 25 and name HA )) 5.300 1.400 0.700 peak 2613 spectrum 1 weight 0.10000E+01 volume 0.15073E-03 ppm1 0.921 ppm2 4.907 CV 1 ASSI { 2614} ( segid " " and resid 31 and name HD2%) ( segid " " and resid 25 and name HE% ) 4.000 0.800 0.800 peak 2614 spectrum 1 weight 0.10000E+01 volume 0.56350E-03 ppm1 0.919 ppm2 2.204 CV 1 ASSI { 2616} ( segid " " and resid 30 and name HG2%) (( segid " " and resid 10 and name HA )) 3.400 0.600 0.600 peak 2616 spectrum 1 weight 0.10000E+01 volume 0.12389E-02 ppm1 0.915 ppm2 5.131 CV 1 ASSI { 2617} ( segid " " and resid 31 and name HD2%) (( segid " " and resid 11 and name HA )) 2.800 2.800 3.200 peak 2617 spectrum 1 weight 0.10000E+01 volume 0.49953E-03 ppm1 0.917 ppm2 4.621 CV 1 ASSI { 2618} ( segid " " and resid 31 and name HD2%) ( segid " " and resid 11 and name HB% ) 2.200 0.200 0.200 peak 2618 spectrum 1 weight 0.10000E+01 volume 0.93091E-02 ppm1 0.916 ppm2 1.676 CV 1 ASSI { 2620} ( segid " " and resid 30 and name HG2%) (( segid " " and resid 30 and name HA )) 2.400 0.300 0.300 peak 2620 spectrum 1 weight 0.10000E+01 volume 0.58515E-02 ppm1 0.912 ppm2 5.007 CV 1 ASSI { 2621} ( segid " " and resid 30 and name HG2%) (( segid " " and resid 30 and name HG12)) 2.800 2.800 3.200 peak 2621 spectrum 1 weight 0.10000E+01 volume 0.31528E-02 ppm1 0.913 ppm2 1.145 CV 1 OR { 2621} ( segid " " and resid 30 and name HG2%) (( segid " " and resid 30 and name HG13)) ASSI { 2625} ( segid " " and resid 61 and name HD1%) (( segid " " and resid 9 and name HA )) 3.600 3.600 2.400 peak 2625 spectrum 1 weight 0.10000E+01 volume 0.57363E-03 ppm1 0.890 ppm2 5.232 CV 1 ASSI { 2628} ( segid " " and resid 61 and name HD1%) (( segid " " and resid 9 and name HB )) 3.800 3.800 2.200 peak 2628 spectrum 1 weight 0.10000E+01 volume 0.80244E-04 ppm1 0.892 ppm2 2.028 CV 1 ASSI { 2630} ( segid " " and resid 31 and name HD1%) (( segid " " and resid 25 and name HA )) 5.500 1.500 0.500 peak 2630 spectrum 1 weight 0.10000E+01 volume 0.14875E-03 ppm1 0.886 ppm2 4.905 CV 1 ASSI { 2634} ( segid " " and resid 31 and name HD1%) (( segid " " and resid 46 and name HB )) 3.100 3.100 2.900 peak 2634 spectrum 1 weight 0.10000E+01 volume 0.71590E-02 ppm1 0.885 ppm2 2.139 CV 1 ASSI { 2635} ( segid " " and resid 31 and name HD1%) (( segid " " and resid 25 and name HB3 )) 3.200 0.500 0.500 peak 2635 spectrum 1 weight 0.10000E+01 volume 0.11593E-02 ppm1 0.885 ppm2 1.929 CV 1 ASSI { 2636} ( segid " " and resid 61 and name HD2%) (( segid " " and resid 10 and name HB2 )) 2.100 0.200 0.200 peak 2636 spectrum 1 weight 0.10000E+01 volume 0.98890E-02 ppm1 0.887 ppm2 1.729 CV 1 ASSI { 2639} ( segid " " and resid 31 and name HD1%) ( segid " " and resid 23 and name HG2%) 2.900 0.400 0.400 peak 2639 spectrum 1 weight 0.10000E+01 volume 0.60449E-02 ppm1 0.884 ppm2 0.636 CV 1 ASSI { 2642} ( segid " " and resid 31 and name HD1%) (( segid " " and resid 31 and name HA )) 3.300 0.500 0.500 peak 2642 spectrum 1 weight 0.10000E+01 volume 0.40924E-02 ppm1 0.882 ppm2 5.006 CV 1 ASSI { 2643} ( segid " " and resid 30 and name HD1%) (( segid " " and resid 29 and name HB2 )) 4.500 1.000 1.000 peak 2643 spectrum 1 weight 0.10000E+01 volume 0.30506E-03 ppm1 0.881 ppm2 2.900 CV 1 ASSI { 2646} ( segid " " and resid 37 and name HG2%) (( segid " " and resid 35 and name HA )) 4.500 1.000 1.000 peak 2646 spectrum 1 weight 0.10000E+01 volume 0.51194E-03 ppm1 1.322 ppm2 4.740 CV 1 ASSI { 2651} ( segid " " and resid 44 and name HG1%) (( segid " " and resid 42 and name HA )) 5.000 1.300 1.000 peak 2651 spectrum 1 weight 0.10000E+01 volume 0.14636E-03 ppm1 0.867 ppm2 5.555 CV 1 ASSI { 2654} ( segid " " and resid 44 and name HG1%) (( segid " " and resid 33 and name HA )) 2.500 0.300 0.300 peak 2654 spectrum 1 weight 0.10000E+01 volume 0.38529E-02 ppm1 0.867 ppm2 4.412 CV 1 ASSI { 2655} ( segid " " and resid 30 and name HD1%) (( segid " " and resid 30 and name HG13)) 2.200 2.200 3.800 peak 2655 spectrum 1 weight 0.10000E+01 volume 0.11325E-01 ppm1 0.868 ppm2 1.143 CV 1 OR { 2655} ( segid " " and resid 30 and name HD1%) (( segid " " and resid 30 and name HG12)) ASSI { 2656} ( segid " " and resid 44 and name HG1%) ( segid " " and resid 33 and name HD2%) 2.000 0.200 0.200 peak 2656 spectrum 1 weight 0.10000E+01 volume 0.18871E-01 ppm1 0.866 ppm2 0.710 CV 1 ASSI { 2658} ( segid " " and resid 10 and name HD1%) (( segid " " and resid 10 and name HA )) 2.500 0.300 0.300 peak 2658 spectrum 1 weight 0.10000E+01 volume 0.56904E-02 ppm1 0.865 ppm2 5.131 CV 1 ASSI { 2659} ( segid " " and resid 30 and name HD1%) (( segid " " and resid 29 and name HA )) 4.200 0.900 0.900 peak 2659 spectrum 1 weight 0.10000E+01 volume 0.34482E-03 ppm1 0.874 ppm2 4.583 CV 1 ASSI { 2661} ( segid " " and resid 10 and name HD1%) (( segid " " and resid 28 and name HA2 )) 3.600 0.600 0.600 peak 2661 spectrum 1 weight 0.10000E+01 volume 0.26219E-02 ppm1 0.864 ppm2 3.541 CV 1 ASSI { 2662} ( segid " " and resid 44 and name HG1%) (( segid " " and resid 42 and name HB2 )) 3.600 0.600 0.600 peak 2662 spectrum 1 weight 0.10000E+01 volume 0.97279E-03 ppm1 0.865 ppm2 2.998 CV 1 ASSI { 2664} ( segid " " and resid 10 and name HD1%) (( segid " " and resid 10 and name HB3 )) 2.700 0.400 0.400 peak 2664 spectrum 1 weight 0.10000E+01 volume 0.80751E-02 ppm1 0.866 ppm2 1.397 CV 1 ASSI { 2671} ( segid " " and resid 8 and name HD1%) (( segid " " and resid 8 and name HG )) 2.300 0.300 0.300 peak 2671 spectrum 1 weight 0.10000E+01 volume 0.81672E-02 ppm1 0.847 ppm2 1.674 CV 1 ASSI { 2672} ( segid " " and resid 10 and name HD2%) (( segid " " and resid 59 and name HE3 )) 4.200 0.900 0.900 peak 2672 spectrum 1 weight 0.10000E+01 volume 0.59803E-03 ppm1 0.825 ppm2 2.971 CV 1 OR { 2672} ( segid " " and resid 10 and name HD2%) (( segid " " and resid 59 and name HE2 )) ASSI { 2675} ( segid " " and resid 9 and name HG2%) (( segid " " and resid 31 and name HA )) 4.000 0.800 0.800 peak 2675 spectrum 1 weight 0.10000E+01 volume 0.90189E-03 ppm1 0.825 ppm2 5.008 CV 1 ASSI { 2676} ( segid " " and resid 9 and name HG2%) (( segid " " and resid 60 and name HA )) 4.300 0.900 0.900 peak 2676 spectrum 1 weight 0.10000E+01 volume 0.85217E-03 ppm1 0.824 ppm2 4.485 CV 1 ASSI { 2677} ( segid " " and resid 10 and name HD2%) (( segid " " and resid 10 and name HB2 )) 2.300 0.300 0.300 peak 2677 spectrum 1 weight 0.10000E+01 volume 0.76009E-02 ppm1 0.824 ppm2 1.732 CV 1 ASSI { 2679} ( segid " " and resid 9 and name HG2%) (( segid " " and resid 9 and name HA )) 3.600 0.600 0.600 peak 2679 spectrum 1 weight 0.10000E+01 volume 0.99903E-03 ppm1 0.822 ppm2 5.232 CV 1 ASSI { 2680} ( segid " " and resid 10 and name HD2%) (( segid " " and resid 10 and name HA )) 4.200 0.900 0.900 peak 2680 spectrum 1 weight 0.10000E+01 volume 0.77161E-03 ppm1 0.821 ppm2 5.131 CV 1 ASSI { 2681} ( segid " " and resid 9 and name HG2%) (( segid " " and resid 32 and name HA )) 3.700 0.700 0.700 peak 2681 spectrum 1 weight 0.10000E+01 volume 0.79231E-03 ppm1 0.820 ppm2 4.624 CV 1 ASSI { 2682} ( segid " " and resid 10 and name HD2%) (( segid " " and resid 12 and name HA )) 4.500 1.000 1.000 peak 2682 spectrum 1 weight 0.10000E+01 volume 0.29507E-03 ppm1 0.819 ppm2 3.925 CV 1 ASSI { 2685} ( segid " " and resid 9 and name HG2%) (( segid " " and resid 31 and name HB2 )) 2.100 0.200 0.200 peak 2685 spectrum 1 weight 0.10000E+01 volume 0.10267E-01 ppm1 0.821 ppm2 1.640 CV 1 ASSI { 2689} ( segid " " and resid 10 and name HD2%) ( segid " " and resid 12 and name HD2%) 2.100 0.200 0.200 peak 2689 spectrum 1 weight 0.10000E+01 volume 0.16054E-01 ppm1 0.820 ppm2 0.649 CV 1 ASSI { 2690} ( segid " " and resid 9 and name HG2%) ( segid " " and resid 33 and name HD1%) 3.400 0.600 0.600 peak 2690 spectrum 1 weight 0.10000E+01 volume 0.22775E-02 ppm1 0.821 ppm2 0.396 CV 1 ASSI { 2691} ( segid " " and resid 44 and name HG2%) (( segid " " and resid 52 and name HA )) 4.400 1.000 1.000 peak 2691 spectrum 1 weight 0.10000E+01 volume 0.20957E-03 ppm1 0.815 ppm2 5.657 CV 1 ASSI { 2693} ( segid " " and resid 9 and name HG2%) (( segid " " and resid 33 and name HA )) 3.600 0.700 0.700 peak 2693 spectrum 1 weight 0.10000E+01 volume 0.56166E-03 ppm1 0.821 ppm2 4.411 CV 1 ASSI { 2696} ( segid " " and resid 44 and name HG2%) (( segid " " and resid 43 and name HA )) 4.000 0.800 0.800 peak 2696 spectrum 1 weight 0.10000E+01 volume 0.82548E-03 ppm1 0.812 ppm2 4.528 CV 1 ASSI { 2698} (( segid " " and resid 54 and name HB2 )) (( segid " " and resid 53 and name HA )) 5.000 1.300 1.000 peak 2698 spectrum 1 weight 0.10000E+01 volume 0.33125E-03 ppm1 0.808 ppm2 4.792 CV 1 ASSI { 2700} (( segid " " and resid 54 and name HB2 )) (( segid " " and resid 57 and name HB3 )) 5.200 1.400 0.800 peak 2700 spectrum 1 weight 0.10000E+01 volume 0.41256E-03 ppm1 0.799 ppm2 3.054 CV 1 ASSI { 2705} ( segid " " and resid 8 and name HD2%) (( segid " " and resid 31 and name HA )) 4.100 0.900 0.900 peak 2705 spectrum 1 weight 0.10000E+01 volume 0.33250E-03 ppm1 0.782 ppm2 5.011 CV 1 ASSI { 2706} ( segid " " and resid 8 and name HD2%) (( segid " " and resid 8 and name HG )) 2.300 0.300 0.300 peak 2706 spectrum 1 weight 0.10000E+01 volume 0.89499E-02 ppm1 0.781 ppm2 1.672 CV 1 ASSI { 2708} ( segid " " and resid 8 and name HD2%) (( segid " " and resid 32 and name HA )) 2.400 2.400 3.600 peak 2708 spectrum 1 weight 0.10000E+01 volume 0.77069E-02 ppm1 0.777 ppm2 4.623 CV 1 ASSI { 2712} ( segid " " and resid 8 and name HD2%) (( segid " " and resid 30 and name HB )) 3.600 0.600 0.600 peak 2712 spectrum 1 weight 0.10000E+01 volume 0.13070E-02 ppm1 0.780 ppm2 1.806 CV 1 ASSI { 2713} ( segid " " and resid 8 and name HD2%) ( segid " " and resid 32 and name HG2%) 3.100 0.500 0.500 peak 2713 spectrum 1 weight 0.10000E+01 volume 0.27531E-02 ppm1 0.780 ppm2 1.150 CV 1 ASSI { 2715} ( segid " " and resid 8 and name HD2%) ( segid " " and resid 30 and name HG2%) 1.900 0.200 0.300 peak 2715 spectrum 1 weight 0.10000E+01 volume 0.26600E-01 ppm1 0.779 ppm2 0.908 CV 1 ASSI { 2717} ( segid " " and resid 58 and name HG2%) (( segid " " and resid 9 and name HA )) 4.800 1.200 1.200 peak 2717 spectrum 1 weight 0.10000E+01 volume 0.33401E-03 ppm1 0.775 ppm2 5.234 CV 1 ASSI { 2718} ( segid " " and resid 58 and name HG1%) ( segid " " and resid 25 and name HE% ) 2.200 0.200 0.200 peak 2718 spectrum 1 weight 0.10000E+01 volume 0.95529E-02 ppm1 0.778 ppm2 2.204 CV 1 ASSI { 2720} ( segid " " and resid 58 and name HG2%) (( segid " " and resid 59 and name HA )) 3.800 0.700 0.700 peak 2720 spectrum 1 weight 0.10000E+01 volume 0.43183E-03 ppm1 0.772 ppm2 4.853 CV 1 ASSI { 2728} ( segid " " and resid 58 and name HG1%) ( segid " " and resid 46 and name HG2%) 2.200 2.200 3.800 peak 2728 spectrum 1 weight 0.10000E+01 volume 0.21192E-02 ppm1 0.772 ppm2 0.975 CV 1 OR { 2728} ( segid " " and resid 58 and name HG2%) ( segid " " and resid 46 and name HG2%) ASSI { 2730} ( segid " " and resid 34 and name HD2%) (( segid " " and resid 34 and name HA )) 2.400 0.300 0.300 peak 2730 spectrum 1 weight 0.10000E+01 volume 0.65652E-02 ppm1 0.750 ppm2 4.543 CV 1 ASSI { 2731} ( segid " " and resid 34 and name HD2%) (( segid " " and resid 33 and name HA )) 4.800 1.200 1.200 peak 2731 spectrum 1 weight 0.10000E+01 volume 0.22872E-03 ppm1 0.750 ppm2 4.411 CV 1 ASSI { 2732} ( segid " " and resid 34 and name HD2%) (( segid " " and resid 32 and name HB )) 4.700 1.100 1.100 peak 2732 spectrum 1 weight 0.10000E+01 volume 0.22306E-03 ppm1 0.750 ppm2 4.076 CV 1 ASSI { 2737} ( segid " " and resid 34 and name HD2%) (( segid " " and resid 45 and name HB2 )) 3.900 0.800 0.800 peak 2737 spectrum 1 weight 0.10000E+01 volume 0.40196E-03 ppm1 0.750 ppm2 1.966 CV 1 ASSI { 2740} ( segid " " and resid 33 and name HD2%) (( segid " " and resid 42 and name HB2 )) 3.400 0.600 0.600 peak 2740 spectrum 1 weight 0.10000E+01 volume 0.31587E-02 ppm1 0.711 ppm2 3.007 CV 1 ASSI { 2741} ( segid " " and resid 33 and name HD2%) (( segid " " and resid 36 and name HB3 )) 2.600 0.300 0.300 peak 2741 spectrum 1 weight 0.10000E+01 volume 0.31636E-02 ppm1 0.712 ppm2 2.067 CV 1 ASSI { 2742} ( segid " " and resid 33 and name HD2%) ( segid " " and resid 33 and name HD1%) 2.300 0.300 0.300 peak 2742 spectrum 1 weight 0.10000E+01 volume 0.70530E-02 ppm1 0.711 ppm2 0.396 CV 1 ASSI { 2745} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 59 and name HA )) 4.400 1.000 1.000 peak 2745 spectrum 1 weight 0.10000E+01 volume 0.49630E-03 ppm1 0.708 ppm2 4.853 CV 1 ASSI { 2746} ( segid " " and resid 53 and name HG2%) (( segid " " and resid 53 and name HA )) 3.500 0.600 0.600 peak 2746 spectrum 1 weight 0.10000E+01 volume 0.11938E-02 ppm1 0.707 ppm2 4.792 CV 1 ASSI { 2750} ( segid " " and resid 34 and name HD1%) (( segid " " and resid 43 and name HB2 )) 4.400 1.000 1.000 peak 2750 spectrum 1 weight 0.10000E+01 volume 0.11330E-02 ppm1 0.707 ppm2 1.637 CV 1 ASSI { 2753} ( segid " " and resid 34 and name HD1%) (( segid " " and resid 43 and name HG2 )) 2.100 0.200 0.200 peak 2753 spectrum 1 weight 0.10000E+01 volume 0.77161E-02 ppm1 0.708 ppm2 1.053 CV 1 ASSI { 2756} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 11 and name HA )) 5.100 1.300 0.900 peak 2756 spectrum 1 weight 0.10000E+01 volume 0.29995E-03 ppm1 0.707 ppm2 4.619 CV 1 ASSI { 2757} ( segid " " and resid 23 and name HG1%) (( segid " " and resid 23 and name HA )) 2.900 0.400 0.400 peak 2757 spectrum 1 weight 0.10000E+01 volume 0.26059E-02 ppm1 0.705 ppm2 4.546 CV 1 ASSI { 2761} ( segid " " and resid 53 and name HG2%) (( segid " " and resid 25 and name HG3 )) 3.200 3.200 2.800 peak 2761 spectrum 1 weight 0.10000E+01 volume 0.22218E-03 ppm1 0.707 ppm2 2.589 CV 1 ASSI { 2762} ( segid " " and resid 53 and name HG2%) (( segid " " and resid 54 and name HD3 )) 4.900 1.200 1.100 peak 2762 spectrum 1 weight 0.10000E+01 volume 0.41388E-03 ppm1 0.703 ppm2 2.467 CV 1 ASSI { 2763} ( segid " " and resid 34 and name HD1%) (( segid " " and resid 45 and name HG2 )) 6.000 1.900 0.000 peak 2763 spectrum 1 weight 0.10000E+01 volume 0.13213E-03 ppm1 0.707 ppm2 2.342 CV 1 ASSI { 2774} ( segid " " and resid 53 and name HG2%) ( segid " " and resid 44 and name HG2%) 2.000 0.200 0.200 peak 2774 spectrum 1 weight 0.10000E+01 volume 0.17453E-01 ppm1 0.706 ppm2 0.818 CV 1 ASSI { 2775} ( segid " " and resid 53 and name HG2%) ( segid " " and resid 55 and name HB% ) 5.600 1.600 0.400 peak 2775 spectrum 1 weight 0.10000E+01 volume 0.73340E-04 ppm1 0.706 ppm2 -0.067 CV 1 ASSI { 2777} ( segid " " and resid 23 and name HG1%) (( segid " " and resid 49 and name HD2 )) 5.300 1.400 0.700 peak 2777 spectrum 1 weight 0.10000E+01 volume 0.11353E-03 ppm1 0.703 ppm2 3.312 CV 1 OR { 2777} ( segid " " and resid 23 and name HG1%) (( segid " " and resid 49 and name HD3 )) ASSI { 2779} (( segid " " and resid 54 and name HG2 )) (( segid " " and resid 53 and name HA )) 4.900 1.200 1.100 peak 2779 spectrum 1 weight 0.10000E+01 volume 0.41466E-03 ppm1 0.671 ppm2 4.790 CV 1 OR { 2779} (( segid " " and resid 54 and name HG3 )) (( segid " " and resid 53 and name HA )) ASSI { 2783} (( segid " " and resid 54 and name HG2 )) (( segid " " and resid 54 and name HB3 )) 2.500 0.300 0.300 peak 2783 spectrum 1 weight 0.10000E+01 volume 0.44523E-02 ppm1 0.671 ppm2 1.329 CV 1 OR { 2783} (( segid " " and resid 54 and name HG3 )) (( segid " " and resid 54 and name HB3 )) ASSI { 2784} (( segid " " and resid 54 and name HG2 )) ( segid " " and resid 58 and name HG1%) 2.600 2.600 3.400 peak 2784 spectrum 1 weight 0.10000E+01 volume 0.12219E-01 ppm1 0.673 ppm2 0.768 CV 1 OR { 2784} (( segid " " and resid 54 and name HG2 )) ( segid " " and resid 58 and name HG2%) OR { 2784} (( segid " " and resid 54 and name HG3 )) ( segid " " and resid 58 and name HG1%) OR { 2784} (( segid " " and resid 54 and name HG3 )) ( segid " " and resid 58 and name HG2%) ASSI { 2787} ( segid " " and resid 12 and name HD2%) ( segid " " and resid 10 and name HD1%) 3.200 0.500 0.500 peak 2787 spectrum 1 weight 0.10000E+01 volume 0.25644E-02 ppm1 0.651 ppm2 0.870 CV 1 ASSI { 2788} ( segid " " and resid 12 and name HD2%) (( segid " " and resid 12 and name HB3 )) 2.200 0.200 0.200 peak 2788 spectrum 1 weight 0.10000E+01 volume 0.99766E-02 ppm1 0.651 ppm2 0.774 CV 1 ASSI { 2791} ( segid " " and resid 12 and name HD2%) (( segid " " and resid 59 and name HA )) 5.900 1.800 0.100 peak 2791 spectrum 1 weight 0.10000E+01 volume 0.12670E-03 ppm1 0.647 ppm2 4.851 CV 1 ASSI { 2792} ( segid " " and resid 12 and name HD2%) (( segid " " and resid 11 and name HA )) 6.000 1.800 0.000 peak 2792 spectrum 1 weight 0.10000E+01 volume 0.69058E-04 ppm1 0.650 ppm2 4.619 CV 1 ASSI { 2795} ( segid " " and resid 12 and name HD2%) (( segid " " and resid 59 and name HE2 )) 4.900 1.200 1.100 peak 2795 spectrum 1 weight 0.10000E+01 volume 0.31804E-03 ppm1 0.648 ppm2 2.970 CV 1 OR { 2795} ( segid " " and resid 12 and name HD2%) (( segid " " and resid 59 and name HE3 )) ASSI { 2797} ( segid " " and resid 12 and name HD2%) (( segid " " and resid 61 and name HG )) 4.100 4.100 1.900 peak 2797 spectrum 1 weight 0.10000E+01 volume 0.94471E-03 ppm1 0.648 ppm2 1.650 CV 1 ASSI { 2805} ( segid " " and resid 23 and name HG2%) (( segid " " and resid 45 and name HA )) 4.600 1.000 1.000 peak 2805 spectrum 1 weight 0.10000E+01 volume 0.24497E-03 ppm1 0.627 ppm2 5.457 CV 1 ASSI { 2806} ( segid " " and resid 23 and name HG2%) (( segid " " and resid 23 and name HA )) 3.400 0.600 0.600 peak 2806 spectrum 1 weight 0.10000E+01 volume 0.13448E-02 ppm1 0.627 ppm2 4.549 CV 1 ASSI { 2809} ( segid " " and resid 23 and name HG2%) (( segid " " and resid 49 and name HG3 )) 5.600 1.600 0.400 peak 2809 spectrum 1 weight 0.10000E+01 volume 0.18687E-03 ppm1 0.630 ppm2 1.672 CV 1 ASSI { 2812} ( segid " " and resid 23 and name HG2%) ( segid " " and resid 31 and name HD2%) 3.700 0.700 0.700 peak 2812 spectrum 1 weight 0.10000E+01 volume 0.19953E-02 ppm1 0.627 ppm2 0.927 CV 1 ASSI { 2813} ( segid " " and resid 23 and name HG2%) ( segid " " and resid 44 and name HG2%) 2.700 0.400 0.400 peak 2813 spectrum 1 weight 0.10000E+01 volume 0.32218E-02 ppm1 0.627 ppm2 0.816 CV 1 ASSI { 2815} (( segid " " and resid 43 and name HG3 )) (( segid " " and resid 43 and name HA )) 2.800 0.400 0.400 peak 2815 spectrum 1 weight 0.10000E+01 volume 0.17587E-02 ppm1 0.410 ppm2 4.530 CV 1 ASSI { 2822} ( segid " " and resid 33 and name HD1%) (( segid " " and resid 33 and name HA )) 4.700 1.100 1.100 peak 2822 spectrum 1 weight 0.10000E+01 volume 0.46867E-03 ppm1 0.393 ppm2 4.412 CV 1 ASSI { 2823} ( segid " " and resid 33 and name HD1%) (( segid " " and resid 36 and name HA )) 5.100 1.300 0.900 peak 2823 spectrum 1 weight 0.10000E+01 volume 0.22651E-03 ppm1 0.393 ppm2 4.007 CV 1 ASSI { 2824} ( segid " " and resid 33 and name HD1%) (( segid " " and resid 42 and name HB2 )) 5.900 1.700 0.100 peak 2824 spectrum 1 weight 0.10000E+01 volume 0.97785E-04 ppm1 0.393 ppm2 3.002 CV 1 ASSI { 2827} ( segid " " and resid 33 and name HD1%) (( segid " " and resid 60 and name HE3 )) 3.400 0.600 0.600 peak 2827 spectrum 1 weight 0.10000E+01 volume 0.84435E-03 ppm1 0.394 ppm2 2.715 CV 1 ASSI { 2828} ( segid " " and resid 33 and name HD1%) (( segid " " and resid 7 and name HG3 )) 4.800 1.100 1.100 peak 2828 spectrum 1 weight 0.10000E+01 volume 0.16058E-03 ppm1 0.394 ppm2 2.493 CV 1 ASSI { 2836} ( segid " " and resid 33 and name HD1%) ( segid " " and resid 44 and name HG1%) 4.400 1.000 1.000 peak 2836 spectrum 1 weight 0.10000E+01 volume 0.61323E-03 ppm1 0.394 ppm2 0.867 CV 1 ASSI { 2840} ( segid " " and resid 55 and name HB% ) (( segid " " and resid 41 and name HA )) 4.300 0.900 0.900 peak 2840 spectrum 1 weight 0.10000E+01 volume 0.35127E-03 ppm1 -0.067 ppm2 5.085 CV 1 ASSI { 2841} ( segid " " and resid 55 and name HB% ) (( segid " " and resid 40 and name HA )) 3.200 0.500 0.500 peak 2841 spectrum 1 weight 0.10000E+01 volume 0.13807E-02 ppm1 -0.067 ppm2 4.576 CV 1 ASSI { 2842} ( segid " " and resid 55 and name HB% ) (( segid " " and resid 39 and name HA )) 3.400 3.400 2.600 peak 2842 spectrum 1 weight 0.10000E+01 volume 0.15952E-03 ppm1 -0.067 ppm2 4.259 CV 1 ASSI { 2843} ( segid " " and resid 55 and name HB% ) (( segid " " and resid 56 and name HA )) 4.300 0.900 0.900 peak 2843 spectrum 1 weight 0.10000E+01 volume 0.27830E-03 ppm1 -0.067 ppm2 4.024 CV 1 ASSI { 2849} ( segid " " and resid 55 and name HB% ) ( segid " " and resid 56 and name HB% ) 4.500 1.000 1.000 peak 2849 spectrum 1 weight 0.10000E+01 volume 0.29705E-03 ppm1 -0.067 ppm2 1.201 CV 1 ASSI { 2850} ( segid " " and resid 55 and name HB% ) ( segid " " and resid 58 and name HG2%) 4.200 0.900 0.900 peak 2850 spectrum 1 weight 0.10000E+01 volume 0.59987E-03 ppm1 -0.066 ppm2 0.778 CV 1 ASSI { 2852} (( segid " " and resid 42 and name HB3 )) (( segid " " and resid 42 and name HN )) 3.600 0.600 0.600 peak 2852 spectrum 1 weight 0.10000E+01 volume 0.26026E-02 ppm1 2.819 ppm2 9.335 CV 1 ASSI { 2853} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 7 and name HN )) 2.400 2.400 3.600 peak 2853 spectrum 1 weight 0.10000E+01 volume 0.44822E-02 ppm1 2.055 ppm2 8.669 CV 1 ASSI { 2856} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 25 and name HG3 )) 3.800 0.700 0.700 peak 2856 spectrum 1 weight 0.10000E+01 volume 0.70808E-03 ppm1 1.934 ppm2 2.591 CV 1 ASSI { 2860} (( segid " " and resid 42 and name HZ2 )) (( segid " " and resid 42 and name HE1 )) 3.100 0.500 0.500 peak 2860 spectrum 1 weight 0.10000E+01 volume 0.16491E-02 ppm1 7.546 ppm2 9.307 CV 1 ASSI { 2861} (( segid " " and resid 30 and name HG13)) (( segid " " and resid 10 and name HA )) 4.600 1.000 1.000 peak 2861 spectrum 1 weight 0.10000E+01 volume 0.33940E-03 ppm1 1.143 ppm2 5.132 CV 1 OR { 2861} (( segid " " and resid 30 and name HG12)) (( segid " " and resid 10 and name HA )) ASSI { 2863} (( segid " " and resid 31 and name HN )) ( segid " " and resid 11 and name HB% ) 4.000 0.800 0.800 peak 2863 spectrum 1 weight 0.10000E+01 volume 0.73847E-03 ppm1 9.363 ppm2 1.673 CV 1 ASSI { 2865} (( segid " " and resid 28 and name HN )) (( segid " " and resid 27 and name HG2 )) 3.000 0.400 0.400 peak 2865 spectrum 1 weight 0.10000E+01 volume 0.23590E-02 ppm1 8.857 ppm2 1.121 CV 1 OR { 2865} (( segid " " and resid 28 and name HN )) (( segid " " and resid 27 and name HG3 )) ASSI { 2866} (( segid " " and resid 45 and name HN )) (( segid " " and resid 45 and name HA )) 2.800 0.400 0.400 peak 2866 spectrum 1 weight 0.10000E+01 volume 0.23687E-02 ppm1 8.694 ppm2 5.456 CV 1 ASSI { 2869} (( segid " " and resid 41 and name HN )) (( segid " " and resid 39 and name HA )) 4.700 1.100 1.100 peak 2869 spectrum 1 weight 0.10000E+01 volume 0.31735E-03 ppm1 8.089 ppm2 4.260 CV 1 ASSI { 2870} (( segid " " and resid 19 and name HN )) (( segid " " and resid 19 and name HB2 )) 3.600 0.600 0.600 peak 2870 spectrum 1 weight 0.10000E+01 volume 0.11114E-02 ppm1 7.777 ppm2 4.130 CV 1 ASSI { 2871} (( segid " " and resid 42 and name HZ2 )) (( segid " " and resid 36 and name HB3 )) 5.300 1.400 0.700 peak 2871 spectrum 1 weight 0.10000E+01 volume 0.17692E-03 ppm1 7.546 ppm2 2.067 CV 1 ASSI { 2873} (( segid " " and resid 42 and name HZ2 )) (( segid " " and resid 36 and name HB2 )) 3.500 0.600 0.600 peak 2873 spectrum 1 weight 0.10000E+01 volume 0.67770E-03 ppm1 7.546 ppm2 2.884 CV 1 ASSI { 2874} (( segid " " and resid 42 and name HZ2 )) (( segid " " and resid 39 and name HA )) 3.700 3.700 2.300 peak 2874 spectrum 1 weight 0.10000E+01 volume 0.98061E-04 ppm1 7.546 ppm2 4.258 CV 1 ASSI { 2876} ( segid " " and resid 15 and name HD% ) ( segid " " and resid 23 and name HG2%) 4.300 0.900 0.900 peak 2876 spectrum 1 weight 0.10000E+01 volume 0.19930E-03 ppm1 7.350 ppm2 0.632 CV 1 ASSI { 2877} ( segid " " and resid 57 and name HE% ) (( segid " " and resid 15 and name HB2 )) 3.400 0.600 0.600 peak 2877 spectrum 1 weight 0.10000E+01 volume 0.10046E-02 ppm1 6.875 ppm2 3.072 CV 1 ASSI { 2886} ( segid " " and resid 25 and name HE% ) (( segid " " and resid 58 and name HA )) 4.600 1.000 1.000 peak 2886 spectrum 1 weight 0.10000E+01 volume 0.27265E-03 ppm1 2.203 ppm2 5.548 CV 1 ASSI { 2889} (( segid " " and resid 51 and name HA1 )) (( segid " " and resid 43 and name HG3 )) 3.800 0.700 0.700 peak 2889 spectrum 1 weight 0.10000E+01 volume 0.40568E-03 ppm1 3.914 ppm2 0.413 CV 1 OR { 2889} (( segid " " and resid 51 and name HA2 )) (( segid " " and resid 43 and name HG3 )) ASSI { 2890} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 22 and name HB3 )) 4.000 0.800 0.800 peak 2890 spectrum 1 weight 0.10000E+01 volume 0.47927E-03 ppm1 3.652 ppm2 2.275 CV 1 OR { 2890} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 22 and name HB2 )) ASSI { 2893} (( segid " " and resid 42 and name HN )) (( segid " " and resid 42 and name HD1 )) 3.300 0.600 0.600 peak 2893 spectrum 1 weight 0.10000E+01 volume 0.10704E-02 ppm1 9.333 ppm2 7.561 CV 1 ASSI { 2898} (( segid " " and resid 15 and name HN )) (( segid " " and resid 25 and name HG2 )) 3.600 0.700 0.700 peak 2898 spectrum 1 weight 0.10000E+01 volume 0.75135E-03 ppm1 8.687 ppm2 2.742 CV 1 ASSI { 2900} (( segid " " and resid 51 and name HN )) (( segid " " and resid 43 and name HG2 )) 3.600 0.700 0.700 peak 2900 spectrum 1 weight 0.10000E+01 volume 0.45555E-03 ppm1 8.630 ppm2 1.062 CV 1 ASSI { 2901} (( segid " " and resid 62 and name HN )) (( segid " " and resid 60 and name HB3 )) 3.100 3.100 2.900 peak 2901 spectrum 1 weight 0.10000E+01 volume 0.11431E-02 ppm1 8.076 ppm2 1.853 CV 1 ASSI { 2902} (( segid " " and resid 19 and name HN )) (( segid " " and resid 20 and name HD3 )) 4.700 1.100 1.100 peak 2902 spectrum 1 weight 0.10000E+01 volume 0.30409E-03 ppm1 7.778 ppm2 3.778 CV 1 ASSI { 2904} (( segid " " and resid 50 and name HA )) ( segid " " and resid 23 and name HG2%) 3.700 0.700 0.700 peak 2904 spectrum 1 weight 0.10000E+01 volume 0.72236E-03 ppm1 5.559 ppm2 0.632 CV 1 ASSI { 2905} (( segid " " and resid 43 and name HG3 )) (( segid " " and resid 43 and name HG2 )) 2.000 0.200 0.200 peak 2905 spectrum 1 weight 0.10000E+01 volume 0.63348E-02 ppm1 0.415 ppm2 1.064 CV 1 ASSI { 2907} (( segid " " and resid 45 and name HN )) ( segid " " and resid 34 and name HD1%) 3.800 0.700 0.700 peak 2907 spectrum 1 weight 0.10000E+01 volume 0.67953E-03 ppm1 8.694 ppm2 0.711 CV 1 ASSI { 2909} (( segid " " and resid 27 and name HN )) (( segid " " and resid 27 and name HA )) 2.500 0.300 0.300 peak 2909 spectrum 1 weight 0.10000E+01 volume 0.44721E-02 ppm1 8.844 ppm2 3.298 CV 1 ASSI { 2910} ( segid " " and resid 25 and name HE% ) (( segid " " and resid 25 and name HG3 )) 2.800 0.400 0.400 peak 2910 spectrum 1 weight 0.10000E+01 volume 0.24864E-02 ppm1 2.201 ppm2 2.599 CV 1 ASSI { 2913} (( segid " " and resid 12 and name HG )) (( segid " " and resid 58 and name HN )) 5.100 1.300 0.900 peak 2913 spectrum 1 weight 0.10000E+01 volume 0.10423E-03 ppm1 1.387 ppm2 7.450 CV 1
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