NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
8897 | 1n0z | 5667 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | simple |
ASSI { 2} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HN )) 3.200 1.300 1.300 peak 2 spectrum 1 weight 0.10000E+01 volume 0.13496E-02 ppm1 4.083 ppm2 9.282 CV 1 ASSI { 3} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 33 and name HN )) 6.000 4.500 0.000 peak 3 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.434 ppm2 9.282 CV 1 ASSI { 4} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 33 and name HN )) 2.400 0.700 0.700 peak 4 spectrum 1 weight 0.10000E+01 volume 0.83221E-02 ppm1 3.105 ppm2 9.282 CV 1 ASSI { 5} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HB2 )) 3.100 1.200 1.200 peak 5 spectrum 1 weight 0.10000E+01 volume 0.16223E-02 ppm1 4.074 ppm2 3.430 CV 1 ASSI { 6} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HB3 )) 2.500 0.800 0.800 peak 6 spectrum 1 weight 0.10000E+01 volume 0.53911E-02 ppm1 4.078 ppm2 3.118 CV 1 ASSI { 7} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 33 and name HB3 )) 2.100 0.500 0.500 peak 7 spectrum 1 weight 0.10000E+01 volume 0.18606E-01 ppm1 3.425 ppm2 3.114 CV 1 ASSI { 8} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HN )) 2.500 0.800 0.800 peak 8 spectrum 1 weight 0.10000E+01 volume 0.52101E-02 ppm1 4.077 ppm2 8.939 CV 1 ASSI { 12} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HB2 )) 2.100 0.600 0.600 peak 12 spectrum 1 weight 0.10000E+01 volume 0.14417E-01 ppm1 4.074 ppm2 1.892 CV 1 OR { 12} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HB3 )) ASSI { 13} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HG2 )) 2.800 1.000 1.000 peak 13 spectrum 1 weight 0.10000E+01 volume 0.27906E-02 ppm1 4.074 ppm2 1.571 CV 1 OR { 13} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HG3 )) ASSI { 14} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HN )) 6.000 4.500 0.000 peak 14 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.318 ppm2 8.807 CV 1 ASSI { 15} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HN )) 6.000 4.500 0.000 peak 15 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.099 ppm2 8.808 CV 1 ASSI { 17} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HN )) 2.300 0.700 0.700 peak 17 spectrum 1 weight 0.10000E+01 volume 0.84556E-02 ppm1 5.173 ppm2 8.807 CV 1 ASSI { 18} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HB2 )) 2.000 0.500 0.500 peak 18 spectrum 1 weight 0.10000E+01 volume 0.21470E-01 ppm1 3.319 ppm2 3.108 CV 1 ASSI { 20} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HB3 )) 2.200 0.600 0.600 peak 20 spectrum 1 weight 0.10000E+01 volume 0.14211E-01 ppm1 5.174 ppm2 3.320 CV 1 ASSI { 22} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HN )) 2.700 0.900 0.900 peak 22 spectrum 1 weight 0.10000E+01 volume 0.34085E-02 ppm1 4.518 ppm2 8.779 CV 1 ASSI { 26} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HN )) 6.000 4.500 0.000 peak 26 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.537 ppm2 8.781 CV 1 ASSI { 28} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HN )) 2.800 1.000 1.000 peak 28 spectrum 1 weight 0.10000E+01 volume 0.31075E-02 ppm1 0.254 ppm2 8.779 CV 1 ASSI { 31} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HB2 )) 2.400 0.700 0.700 peak 31 spectrum 1 weight 0.10000E+01 volume 0.75390E-02 ppm1 4.520 ppm2 1.543 CV 1 ASSI { 32} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HB3 )) 3.600 1.600 1.600 peak 32 spectrum 1 weight 0.10000E+01 volume 0.66722E-03 ppm1 4.518 ppm2 0.254 CV 1 ASSI { 33} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HB3 )) 1.800 0.400 0.400 peak 33 spectrum 1 weight 0.10000E+01 volume 0.39743E-01 ppm1 1.539 ppm2 0.253 CV 1 ASSI { 34} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HN )) 2.400 0.700 0.700 peak 34 spectrum 1 weight 0.10000E+01 volume 0.70931E-02 ppm1 4.253 ppm2 8.783 CV 1 ASSI { 35} (( segid " " and resid 16 and name HB )) (( segid " " and resid 16 and name HN )) 2.700 0.900 0.900 peak 35 spectrum 1 weight 0.10000E+01 volume 0.37774E-02 ppm1 1.636 ppm2 8.782 CV 1 ASSI { 38} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HB )) 6.000 4.500 0.000 peak 38 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.254 ppm2 1.637 CV 1 ASSI { 39} (( segid " " and resid 16 and name HA )) ( segid " " and resid 16 and name HD1%) 6.000 4.500 0.000 peak 39 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.245 ppm2 0.801 CV 1 ASSI { 40} (( segid " " and resid 16 and name HB )) ( segid " " and resid 16 and name HD1%) 6.000 4.500 0.000 peak 40 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.633 ppm2 0.800 CV 1 ASSI { 41} ( segid " " and resid 16 and name HD1%) (( segid " " and resid 16 and name HN )) 2.800 1.000 1.000 peak 41 spectrum 1 weight 0.10000E+01 volume 0.29830E-02 ppm1 0.802 ppm2 8.782 CV 1 ASSI { 42} (( segid " " and resid 39 and name HA )) (( segid " " and resid 39 and name HN )) 2.600 0.800 0.800 peak 42 spectrum 1 weight 0.10000E+01 volume 0.50765E-02 ppm1 4.358 ppm2 8.909 CV 1 ASSI { 43} (( segid " " and resid 39 and name HG2 )) (( segid " " and resid 39 and name HN )) 3.300 1.400 1.400 peak 43 spectrum 1 weight 0.10000E+01 volume 0.10355E-02 ppm1 2.407 ppm2 8.908 CV 1 ASSI { 44} (( segid " " and resid 39 and name HB2 )) (( segid " " and resid 39 and name HN )) 3.400 1.500 1.500 peak 44 spectrum 1 weight 0.10000E+01 volume 0.85620E-03 ppm1 2.078 ppm2 8.907 CV 1 ASSI { 45} (( segid " " and resid 39 and name HB3 )) (( segid " " and resid 39 and name HN )) 2.600 0.900 0.900 peak 45 spectrum 1 weight 0.10000E+01 volume 0.44519E-02 ppm1 1.990 ppm2 8.908 CV 1 ASSI { 46} (( segid " " and resid 39 and name HA )) (( segid " " and resid 39 and name HG2 )) 4.400 2.400 1.600 peak 46 spectrum 1 weight 0.10000E+01 volume 0.20030E-03 ppm1 4.358 ppm2 2.408 CV 1 ASSI { 47} (( segid " " and resid 39 and name HA )) (( segid " " and resid 39 and name HB2 )) 2.600 0.800 0.800 peak 47 spectrum 1 weight 0.10000E+01 volume 0.50811E-02 ppm1 4.356 ppm2 2.076 CV 1 ASSI { 48} (( segid " " and resid 39 and name HA )) (( segid " " and resid 39 and name HB3 )) 2.600 0.800 0.800 peak 48 spectrum 1 weight 0.10000E+01 volume 0.46941E-02 ppm1 4.361 ppm2 1.991 CV 1 ASSI { 50} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HN )) 3.000 1.100 1.100 peak 50 spectrum 1 weight 0.10000E+01 volume 0.19781E-02 ppm1 4.514 ppm2 8.581 CV 1 ASSI { 51} (( segid " " and resid 11 and name HB2 )) (( segid " " and resid 11 and name HN )) 3.100 1.200 1.200 peak 51 spectrum 1 weight 0.10000E+01 volume 0.16273E-02 ppm1 3.895 ppm2 8.581 CV 1 ASSI { 53} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HN )) 2.700 0.900 0.900 peak 53 spectrum 1 weight 0.10000E+01 volume 0.37910E-02 ppm1 5.234 ppm2 7.862 CV 1 ASSI { 54} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HN )) 6.000 4.500 0.000 peak 54 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.804 ppm2 7.862 CV 1 ASSI { 55} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 32 and name HN )) 6.000 4.500 0.000 peak 55 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.624 ppm2 7.862 CV 1 ASSI { 56} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HB3 )) 2.700 0.900 0.900 peak 56 spectrum 1 weight 0.10000E+01 volume 0.39879E-02 ppm1 5.234 ppm2 3.804 CV 1 ASSI { 57} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HB2 )) 2.500 0.800 0.800 peak 57 spectrum 1 weight 0.10000E+01 volume 0.53889E-02 ppm1 5.234 ppm2 3.623 CV 1 ASSI { 58} (( segid " " and resid 36 and name HA )) (( segid " " and resid 36 and name HN )) 2.700 0.900 0.900 peak 58 spectrum 1 weight 0.10000E+01 volume 0.39562E-02 ppm1 5.026 ppm2 8.171 CV 1 ASSI { 59} (( segid " " and resid 36 and name HB3 )) (( segid " " and resid 36 and name HN )) 3.000 1.100 1.100 peak 59 spectrum 1 weight 0.10000E+01 volume 0.20614E-02 ppm1 3.266 ppm2 8.170 CV 1 ASSI { 60} (( segid " " and resid 36 and name HB2 )) (( segid " " and resid 36 and name HN )) 2.700 0.900 0.900 peak 60 spectrum 1 weight 0.10000E+01 volume 0.37186E-02 ppm1 2.864 ppm2 8.170 CV 1 ASSI { 61} (( segid " " and resid 36 and name HA )) (( segid " " and resid 36 and name HB3 )) 2.200 0.600 0.600 peak 61 spectrum 1 weight 0.10000E+01 volume 0.14060E-01 ppm1 5.025 ppm2 3.266 CV 1 ASSI { 62} (( segid " " and resid 36 and name HA )) (( segid " " and resid 36 and name HB2 )) 2.200 0.600 0.600 peak 62 spectrum 1 weight 0.10000E+01 volume 0.12170E-01 ppm1 5.026 ppm2 2.863 CV 1 ASSI { 63} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HN )) 3.000 1.100 1.100 peak 63 spectrum 1 weight 0.10000E+01 volume 0.19390E-02 ppm1 4.378 ppm2 8.435 CV 1 ASSI { 66} (( segid " " and resid 9 and name HB3 )) (( segid " " and resid 9 and name HN )) 6.000 4.500 0.000 peak 66 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.706 ppm2 8.436 CV 1 ASSI { 67} (( segid " " and resid 9 and name HG3 )) (( segid " " and resid 9 and name HN )) 6.000 4.500 0.000 peak 67 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.538 ppm2 8.435 CV 1 ASSI { 69} (( segid " " and resid 9 and name HD3 )) (( segid " " and resid 9 and name HB3 )) 3.000 1.100 1.100 peak 69 spectrum 1 weight 0.10000E+01 volume 0.20854E-02 ppm1 3.168 ppm2 1.709 CV 1 OR { 69} (( segid " " and resid 9 and name HD2 )) (( segid " " and resid 9 and name HB3 )) ASSI { 70} (( segid " " and resid 9 and name HD3 )) (( segid " " and resid 9 and name HG3 )) 2.600 0.900 0.900 peak 70 spectrum 1 weight 0.10000E+01 volume 0.44745E-02 ppm1 3.173 ppm2 1.538 CV 1 OR { 70} (( segid " " and resid 9 and name HD2 )) (( segid " " and resid 9 and name HG3 )) ASSI { 72} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HB3 )) 2.800 0.900 0.900 peak 72 spectrum 1 weight 0.10000E+01 volume 0.32591E-02 ppm1 4.380 ppm2 1.709 CV 1 ASSI { 73} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HG3 )) 6.000 4.500 0.000 peak 73 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.378 ppm2 1.538 CV 1 ASSI { 74} (( segid " " and resid 26 and name HD21)) (( segid " " and resid 26 and name HD22)) 1.800 0.400 0.400 peak 74 spectrum 1 weight 0.10000E+01 volume 0.36303E-01 ppm1 4.283 ppm2 6.801 CV 1 ASSI { 75} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HN )) 2.900 1.100 1.100 peak 75 spectrum 1 weight 0.10000E+01 volume 0.21752E-02 ppm1 4.261 ppm2 7.524 CV 1 ASSI { 76} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 29 and name HN )) 2.300 0.600 0.600 peak 76 spectrum 1 weight 0.10000E+01 volume 0.10171E-01 ppm1 1.955 ppm2 7.524 CV 1 OR { 76} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 29 and name HN )) ASSI { 77} (( segid " " and resid 29 and name HG2 )) (( segid " " and resid 29 and name HN )) 2.500 0.800 0.800 peak 77 spectrum 1 weight 0.10000E+01 volume 0.60588E-02 ppm1 1.637 ppm2 7.524 CV 1 OR { 77} (( segid " " and resid 29 and name HG3 )) (( segid " " and resid 29 and name HN )) ASSI { 78} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 29 and name HG3 )) 2.100 0.600 0.600 peak 78 spectrum 1 weight 0.10000E+01 volume 0.15386E-01 ppm1 1.958 ppm2 1.635 CV 1 OR { 78} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 29 and name HG2 )) OR { 78} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 29 and name HG2 )) ASSI { 79} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HB2 )) 2.100 0.600 0.600 peak 79 spectrum 1 weight 0.10000E+01 volume 0.15866E-01 ppm1 4.261 ppm2 1.959 CV 1 OR { 79} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HB3 )) ASSI { 80} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HG2 )) 6.000 4.500 0.000 peak 80 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.261 ppm2 1.635 CV 1 OR { 80} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HG3 )) ASSI { 81} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HN )) 6.000 4.500 0.000 peak 81 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.402 ppm2 8.954 CV 1 ASSI { 82} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 35 and name HN )) 2.500 0.800 0.800 peak 82 spectrum 1 weight 0.10000E+01 volume 0.64956E-02 ppm1 1.757 ppm2 8.954 CV 1 OR { 82} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 35 and name HN )) ASSI { 83} (( segid " " and resid 35 and name HG3 )) (( segid " " and resid 35 and name HN )) 6.000 4.500 0.000 peak 83 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.517 ppm2 8.954 CV 1 ASSI { 85} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HB3 )) 6.000 4.500 0.000 peak 85 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.403 ppm2 1.769 CV 1 OR { 85} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HB2 )) ASSI { 86} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HG2 )) 2.600 0.800 0.800 peak 86 spectrum 1 weight 0.10000E+01 volume 0.45899E-02 ppm1 4.403 ppm2 1.569 CV 1 ASSI { 87} (( segid " " and resid 42 and name HA )) (( segid " " and resid 42 and name HN )) 2.200 0.600 0.600 peak 87 spectrum 1 weight 0.10000E+01 volume 0.11074E-01 ppm1 4.353 ppm2 8.133 CV 1 ASSI { 88} ( segid " " and resid 42 and name HG2%) (( segid " " and resid 42 and name HN )) 6.000 4.500 0.000 peak 88 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.184 ppm2 8.134 CV 1 ASSI { 89} (( segid " " and resid 5 and name HA )) ( segid " " and resid 5 and name HG2%) 6.000 4.500 0.000 peak 89 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.338 ppm2 1.200 CV 1 ASSI { 96} (( segid " " and resid 37 and name HA1 )) (( segid " " and resid 37 and name HN )) 2.200 0.600 0.600 peak 96 spectrum 1 weight 0.10000E+01 volume 0.12305E-01 ppm1 3.924 ppm2 7.954 CV 1 ASSI { 97} (( segid " " and resid 34 and name HA )) (( segid " " and resid 34 and name HN )) 2.600 0.900 0.900 peak 97 spectrum 1 weight 0.10000E+01 volume 0.41373E-02 ppm1 4.407 ppm2 8.557 CV 1 ASSI { 98} (( segid " " and resid 34 and name HB2 )) (( segid " " and resid 34 and name HN )) 2.200 0.600 0.600 peak 98 spectrum 1 weight 0.10000E+01 volume 0.13960E-01 ppm1 2.605 ppm2 8.557 CV 1 ASSI { 102} (( segid " " and resid 42 and name HA )) ( segid " " and resid 42 and name HG2%) 6.000 4.500 0.000 peak 102 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.352 ppm2 1.182 CV 1 ASSI { 103} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HN )) 2.500 0.800 0.800 peak 103 spectrum 1 weight 0.10000E+01 volume 0.59909E-02 ppm1 4.242 ppm2 8.315 CV 1 ASSI { 104} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 24 and name HN )) 2.200 0.600 0.600 peak 104 spectrum 1 weight 0.10000E+01 volume 0.13378E-01 ppm1 2.490 ppm2 8.315 CV 1 ASSI { 105} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HB3 )) 2.400 0.700 0.700 peak 105 spectrum 1 weight 0.10000E+01 volume 0.74326E-02 ppm1 4.243 ppm2 2.490 CV 1 ASSI { 106} (( segid " " and resid 4 and name HA )) (( segid " " and resid 4 and name HN )) 6.000 4.500 0.000 peak 106 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.521 ppm2 8.402 CV 1 ASSI { 109} (( segid " " and resid 4 and name HA )) (( segid " " and resid 4 and name HB3 )) 2.800 1.000 1.000 peak 109 spectrum 1 weight 0.10000E+01 volume 0.31482E-02 ppm1 4.519 ppm2 3.928 CV 1 ASSI { 110} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HN )) 6.000 4.500 0.000 peak 110 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.263 ppm2 8.260 CV 1 ASSI { 111} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HN )) 6.000 4.500 0.000 peak 111 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.704 ppm2 8.260 CV 1 ASSI { 116} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HN )) 2.700 0.900 0.900 peak 116 spectrum 1 weight 0.10000E+01 volume 0.36348E-02 ppm1 4.133 ppm2 8.294 CV 1 ASSI { 117} (( segid " " and resid 10 and name HB )) (( segid " " and resid 10 and name HN )) 2.500 0.800 0.800 peak 117 spectrum 1 weight 0.10000E+01 volume 0.52780E-02 ppm1 2.100 ppm2 8.291 CV 1 ASSI { 118} ( segid " " and resid 10 and name HG2%) (( segid " " and resid 10 and name HN )) 2.400 0.700 0.700 peak 118 spectrum 1 weight 0.10000E+01 volume 0.68917E-02 ppm1 0.982 ppm2 8.295 CV 1 ASSI { 119} (( segid " " and resid 10 and name HB )) ( segid " " and resid 10 and name HG1%) 2.000 0.500 0.500 peak 119 spectrum 1 weight 0.10000E+01 volume 0.24013E-01 ppm1 2.110 ppm2 0.981 CV 1 OR { 119} (( segid " " and resid 10 and name HB )) ( segid " " and resid 10 and name HG2%) ASSI { 120} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HB )) 2.700 0.900 0.900 peak 120 spectrum 1 weight 0.10000E+01 volume 0.34266E-02 ppm1 4.134 ppm2 2.109 CV 1 ASSI { 121} (( segid " " and resid 10 and name HA )) ( segid " " and resid 10 and name HG1%) 2.500 0.800 0.800 peak 121 spectrum 1 weight 0.10000E+01 volume 0.56559E-02 ppm1 4.134 ppm2 0.983 CV 1 OR { 121} (( segid " " and resid 10 and name HA )) ( segid " " and resid 10 and name HG2%) ASSI { 122} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HN )) 2.400 0.700 0.700 peak 122 spectrum 1 weight 0.10000E+01 volume 0.73851E-02 ppm1 4.404 ppm2 7.936 CV 1 ASSI { 123} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 22 and name HN )) 6.000 4.500 0.000 peak 123 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.398 ppm2 7.936 CV 1 ASSI { 124} (( segid " " and resid 22 and name HB2 )) (( segid " " and resid 22 and name HN )) 6.000 4.500 0.000 peak 124 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.616 ppm2 7.936 CV 1 ASSI { 125} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 22 and name HB2 )) 1.800 0.400 0.400 peak 125 spectrum 1 weight 0.10000E+01 volume 0.35986E-01 ppm1 3.396 ppm2 2.617 CV 1 ASSI { 126} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HB3 )) 2.600 0.800 0.800 peak 126 spectrum 1 weight 0.10000E+01 volume 0.48004E-02 ppm1 4.405 ppm2 3.398 CV 1 ASSI { 127} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HB2 )) 2.100 0.500 0.500 peak 127 spectrum 1 weight 0.10000E+01 volume 0.18337E-01 ppm1 4.405 ppm2 2.615 CV 1 OR { 127} (( segid " " and resid 34 and name HA )) (( segid " " and resid 34 and name HB2 )) OR { 127} (( segid " " and resid 34 and name HA )) (( segid " " and resid 34 and name HB3 )) ASSI { 128} (( segid " " and resid 37 and name HA2 )) (( segid " " and resid 37 and name HN )) 2.500 0.800 0.800 peak 128 spectrum 1 weight 0.10000E+01 volume 0.61516E-02 ppm1 4.308 ppm2 7.954 CV 1 ASSI { 129} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HN )) 6.000 4.500 0.000 peak 129 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.590 ppm2 8.086 CV 1 ASSI { 130} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 8 and name HN )) 2.700 0.900 0.900 peak 130 spectrum 1 weight 0.10000E+01 volume 0.37638E-02 ppm1 3.091 ppm2 8.086 CV 1 ASSI { 131} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 8 and name HN )) 2.700 0.900 0.900 peak 131 spectrum 1 weight 0.10000E+01 volume 0.37435E-02 ppm1 3.025 ppm2 8.087 CV 1 ASSI { 132} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HB3 )) 3.100 1.200 1.200 peak 132 spectrum 1 weight 0.10000E+01 volume 0.16882E-02 ppm1 4.590 ppm2 3.089 CV 1 ASSI { 133} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HB2 )) 2.500 0.800 0.800 peak 133 spectrum 1 weight 0.10000E+01 volume 0.57397E-02 ppm1 4.593 ppm2 3.024 CV 1 ASSI { 139} (( segid " " and resid 35 and name HD3 )) (( segid " " and resid 35 and name HB3 )) 6.000 4.500 0.000 peak 139 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.345 ppm2 1.768 CV 1 OR { 139} (( segid " " and resid 35 and name HD3 )) (( segid " " and resid 35 and name HB2 )) ASSI { 140} (( segid " " and resid 35 and name HD3 )) (( segid " " and resid 35 and name HG2 )) 2.500 0.800 0.800 peak 140 spectrum 1 weight 0.10000E+01 volume 0.63281E-02 ppm1 3.347 ppm2 1.569 CV 1 ASSI { 141} (( segid " " and resid 35 and name HD2 )) (( segid " " and resid 35 and name HB2 )) 6.000 4.500 0.000 peak 141 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.260 ppm2 1.768 CV 1 OR { 141} (( segid " " and resid 35 and name HD2 )) (( segid " " and resid 35 and name HB3 )) ASSI { 142} (( segid " " and resid 35 and name HD2 )) (( segid " " and resid 35 and name HG2 )) 2.600 0.800 0.800 peak 142 spectrum 1 weight 0.10000E+01 volume 0.48095E-02 ppm1 3.259 ppm2 1.569 CV 1 ASSI { 144} (( segid " " and resid 19 and name HA )) (( segid " " and resid 19 and name HN )) 6.000 4.500 0.000 peak 144 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.679 ppm2 8.367 CV 1 ASSI { 146} (( segid " " and resid 19 and name HA )) (( segid " " and resid 19 and name HB2 )) 2.600 0.800 0.800 peak 146 spectrum 1 weight 0.10000E+01 volume 0.49294E-02 ppm1 4.683 ppm2 2.495 CV 1 ASSI { 147} (( segid " " and resid 13 and name HA2 )) (( segid " " and resid 13 and name HN )) 6.000 4.500 0.000 peak 147 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.143 ppm2 8.390 CV 1 ASSI { 150} (( segid " " and resid 18 and name HD3 )) (( segid " " and resid 18 and name HB2 )) 3.100 1.200 1.200 peak 150 spectrum 1 weight 0.10000E+01 volume 0.14748E-02 ppm1 4.148 ppm2 2.365 CV 1 ASSI { 153} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 7 and name HN )) 6.000 4.500 0.000 peak 153 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.787 ppm2 8.343 CV 1 ASSI { 154} (( segid " " and resid 7 and name HB3 )) (( segid " " and resid 7 and name HN )) 6.000 4.500 0.000 peak 154 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.686 ppm2 8.343 CV 1 ASSI { 157} (( segid " " and resid 38 and name HD3 )) (( segid " " and resid 38 and name HE )) 2.700 0.900 0.900 peak 157 spectrum 1 weight 0.10000E+01 volume 0.34990E-02 ppm1 3.353 ppm2 7.642 CV 1 ASSI { 158} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 38 and name HE )) 3.000 1.100 1.100 peak 158 spectrum 1 weight 0.10000E+01 volume 0.19073E-02 ppm1 2.102 ppm2 7.641 CV 1 ASSI { 159} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 38 and name HE )) 6.000 4.500 0.000 peak 159 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.891 ppm2 7.640 CV 1 ASSI { 163} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 14 and name HN )) 6.000 4.500 0.000 peak 163 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.576 ppm2 7.977 CV 1 ASSI { 164} (( segid " " and resid 40 and name HA )) (( segid " " and resid 40 and name HN )) 6.000 4.500 0.000 peak 164 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.397 ppm2 7.903 CV 1 ASSI { 165} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 40 and name HN )) 2.300 0.700 0.700 peak 165 spectrum 1 weight 0.10000E+01 volume 0.85643E-02 ppm1 0.954 ppm2 7.903 CV 1 ASSI { 167} (( segid " " and resid 40 and name HG3 )) (( segid " " and resid 40 and name HN )) 3.700 1.700 1.700 peak 167 spectrum 1 weight 0.10000E+01 volume 0.57148E-03 ppm1 -0.132 ppm2 7.903 CV 1 ASSI { 168} (( segid " " and resid 40 and name HA )) (( segid " " and resid 40 and name HB2 )) 3.900 1.900 1.900 peak 168 spectrum 1 weight 0.10000E+01 volume 0.43568E-03 ppm1 3.400 ppm2 0.953 CV 1 ASSI { 169} (( segid " " and resid 40 and name HA )) (( segid " " and resid 40 and name HB3 )) 2.700 0.900 0.900 peak 169 spectrum 1 weight 0.10000E+01 volume 0.37367E-02 ppm1 3.393 ppm2 0.491 CV 1 ASSI { 170} (( segid " " and resid 40 and name HA )) (( segid " " and resid 40 and name HG3 )) 3.000 1.100 1.100 peak 170 spectrum 1 weight 0.10000E+01 volume 0.19636E-02 ppm1 3.396 ppm2 -0.131 CV 1 ASSI { 171} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 40 and name HB3 )) 6.000 4.500 0.000 peak 171 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.956 ppm2 0.491 CV 1 ASSI { 172} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 40 and name HG3 )) 3.200 1.300 1.300 peak 172 spectrum 1 weight 0.10000E+01 volume 0.12480E-02 ppm1 0.958 ppm2 -0.134 CV 1 ASSI { 175} (( segid " " and resid 9 and name HG2 )) (( segid " " and resid 9 and name HE )) 2.900 1.000 1.000 peak 175 spectrum 1 weight 0.10000E+01 volume 0.26209E-02 ppm1 1.754 ppm2 7.266 CV 1 ASSI { 177} (( segid " " and resid 9 and name HG3 )) (( segid " " and resid 9 and name HE )) 3.500 1.500 1.500 peak 177 spectrum 1 weight 0.10000E+01 volume 0.75933E-03 ppm1 1.542 ppm2 7.265 CV 1 ASSI { 178} (( segid " " and resid 9 and name HD2 )) (( segid " " and resid 9 and name HB2 )) 3.000 1.100 1.100 peak 178 spectrum 1 weight 0.10000E+01 volume 0.19908E-02 ppm1 3.170 ppm2 1.780 CV 1 OR { 178} (( segid " " and resid 9 and name HD3 )) (( segid " " and resid 9 and name HB2 )) ASSI { 184} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HN )) 2.500 0.800 0.800 peak 184 spectrum 1 weight 0.10000E+01 volume 0.53006E-02 ppm1 4.613 ppm2 8.265 CV 1 ASSI { 185} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 12 and name HN )) 2.700 0.900 0.900 peak 185 spectrum 1 weight 0.10000E+01 volume 0.36213E-02 ppm1 2.763 ppm2 8.266 CV 1 ASSI { 186} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HN )) 2.600 0.800 0.800 peak 186 spectrum 1 weight 0.10000E+01 volume 0.48932E-02 ppm1 2.688 ppm2 8.266 CV 1 ASSI { 187} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HB3 )) 6.000 4.500 0.000 peak 187 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.613 ppm2 2.761 CV 1 ASSI { 188} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HB2 )) 2.600 0.900 0.900 peak 188 spectrum 1 weight 0.10000E+01 volume 0.42256E-02 ppm1 4.613 ppm2 2.685 CV 1 ASSI { 190} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HN )) 2.600 0.800 0.800 peak 190 spectrum 1 weight 0.10000E+01 volume 0.48729E-02 ppm1 3.855 ppm2 7.764 CV 1 ASSI { 191} (( segid " " and resid 25 and name HB )) (( segid " " and resid 25 and name HN )) 2.800 1.000 1.000 peak 191 spectrum 1 weight 0.10000E+01 volume 0.32207E-02 ppm1 1.748 ppm2 7.763 CV 1 ASSI { 192} ( segid " " and resid 25 and name HG1%) (( segid " " and resid 25 and name HN )) 2.300 0.600 0.600 peak 192 spectrum 1 weight 0.10000E+01 volume 0.10395E-01 ppm1 0.819 ppm2 7.763 CV 1 ASSI { 193} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HB )) 3.400 1.400 1.400 peak 193 spectrum 1 weight 0.10000E+01 volume 0.94605E-03 ppm1 3.856 ppm2 1.756 CV 1 ASSI { 194} (( segid " " and resid 25 and name HA )) ( segid " " and resid 25 and name HG1%) 2.600 0.900 0.900 peak 194 spectrum 1 weight 0.10000E+01 volume 0.41825E-02 ppm1 3.856 ppm2 0.828 CV 1 ASSI { 195} (( segid " " and resid 25 and name HB )) ( segid " " and resid 25 and name HG1%) 2.100 0.500 0.500 peak 195 spectrum 1 weight 0.10000E+01 volume 0.18563E-01 ppm1 1.754 ppm2 0.828 CV 1 ASSI { 197} (( segid " " and resid 45 and name HA )) (( segid " " and resid 45 and name HN )) 3.000 1.100 1.100 peak 197 spectrum 1 weight 0.10000E+01 volume 0.20096E-02 ppm1 4.090 ppm2 7.767 CV 1 ASSI { 203} (( segid " " and resid 45 and name HB )) ( segid " " and resid 45 and name HD1%) 6.000 4.500 0.000 peak 203 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.831 ppm2 0.880 CV 1 ASSI { 204} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HN )) 6.000 4.500 0.000 peak 204 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.340 ppm2 8.209 CV 1 ASSI { 205} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 5 and name HN )) 3.100 1.200 1.200 peak 205 spectrum 1 weight 0.10000E+01 volume 0.16413E-02 ppm1 1.193 ppm2 8.210 CV 1 ASSI { 207} (( segid " " and resid 41 and name HB )) (( segid " " and resid 41 and name HN )) 6.000 4.500 0.000 peak 207 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.212 ppm2 7.772 CV 1 ASSI { 208} ( segid " " and resid 41 and name HG2%) (( segid " " and resid 41 and name HN )) 2.800 1.000 1.000 peak 208 spectrum 1 weight 0.10000E+01 volume 0.28178E-02 ppm1 1.171 ppm2 7.771 CV 1 ASSI { 209} (( segid " " and resid 41 and name HB )) ( segid " " and resid 41 and name HG2%) 6.000 4.500 0.000 peak 209 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.213 ppm2 1.177 CV 1 ASSI { 210} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 29 and name HN )) 2.900 1.000 1.000 peak 210 spectrum 1 weight 0.10000E+01 volume 0.24670E-02 ppm1 3.223 ppm2 7.524 CV 1 OR { 210} (( segid " " and resid 29 and name HD3 )) (( segid " " and resid 29 and name HN )) ASSI { 212} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 29 and name HB3 )) 2.300 0.700 0.700 peak 212 spectrum 1 weight 0.10000E+01 volume 0.94809E-02 ppm1 3.217 ppm2 1.959 CV 1 OR { 212} (( segid " " and resid 29 and name HD3 )) (( segid " " and resid 29 and name HB2 )) OR { 212} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 29 and name HB2 )) ASSI { 213} (( segid " " and resid 29 and name HD3 )) (( segid " " and resid 29 and name HG2 )) 2.400 0.700 0.700 peak 213 spectrum 1 weight 0.10000E+01 volume 0.71791E-02 ppm1 3.214 ppm2 1.635 CV 1 OR { 213} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 29 and name HG3 )) OR { 213} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 29 and name HG2 )) ASSI { 224} (( segid " " and resid 13 and name HA1 )) (( segid " " and resid 13 and name HN )) 2.400 0.700 0.700 peak 224 spectrum 1 weight 0.10000E+01 volume 0.83402E-02 ppm1 3.981 ppm2 8.391 CV 1 ASSI { 225} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HN )) 6.000 4.500 0.000 peak 225 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.693 ppm2 8.389 CV 1 ASSI { 226} (( segid " " and resid 30 and name HD3 )) (( segid " " and resid 30 and name HN )) 6.000 4.500 0.000 peak 226 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.475 ppm2 8.389 CV 1 OR { 226} (( segid " " and resid 30 and name HD2 )) (( segid " " and resid 30 and name HN )) ASSI { 227} (( segid " " and resid 30 and name HG2 )) (( segid " " and resid 30 and name HN )) 2.700 0.900 0.900 peak 227 spectrum 1 weight 0.10000E+01 volume 0.38747E-02 ppm1 2.118 ppm2 8.387 CV 1 ASSI { 230} (( segid " " and resid 30 and name HD3 )) (( segid " " and resid 30 and name HG2 )) 2.800 1.000 1.000 peak 230 spectrum 1 weight 0.10000E+01 volume 0.30260E-02 ppm1 3.478 ppm2 2.112 CV 1 OR { 230} (( segid " " and resid 30 and name HD2 )) (( segid " " and resid 30 and name HG2 )) ASSI { 231} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 19 and name HN )) 2.200 0.600 0.600 peak 231 spectrum 1 weight 0.10000E+01 volume 0.13245E-01 ppm1 3.349 ppm2 8.366 CV 1 ASSI { 232} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 19 and name HB2 )) 2.000 0.500 0.500 peak 232 spectrum 1 weight 0.10000E+01 volume 0.25394E-01 ppm1 3.348 ppm2 2.495 CV 1 ASSI { 233} (( segid " " and resid 19 and name HA )) (( segid " " and resid 19 and name HB3 )) 2.800 1.000 1.000 peak 233 spectrum 1 weight 0.10000E+01 volume 0.27816E-02 ppm1 4.679 ppm2 3.348 CV 1 ASSI { 234} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HN )) 6.000 4.500 0.000 peak 234 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.694 ppm2 8.343 CV 1 ASSI { 235} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HB2 )) 6.000 4.500 0.000 peak 235 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.689 ppm2 2.779 CV 1 ASSI { 237} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HN )) 2.400 0.700 0.700 peak 237 spectrum 1 weight 0.10000E+01 volume 0.84239E-02 ppm1 2.741 ppm2 8.315 CV 1 ASSI { 239} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HB2 )) 2.900 1.100 1.100 peak 239 spectrum 1 weight 0.10000E+01 volume 0.22090E-02 ppm1 4.243 ppm2 2.740 CV 1 ASSI { 241} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HB3 )) 1.800 0.400 0.400 peak 241 spectrum 1 weight 0.10000E+01 volume 0.36009E-01 ppm1 2.740 ppm2 2.490 CV 1 ASSI { 251} (( segid " " and resid 40 and name HA )) (( segid " " and resid 40 and name HD2 )) 6.000 4.500 0.000 peak 251 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.400 ppm2 0.748 CV 1 ASSI { 252} (( segid " " and resid 40 and name HA )) (( segid " " and resid 40 and name HG2 )) 3.400 1.500 1.500 peak 252 spectrum 1 weight 0.10000E+01 volume 0.84647E-03 ppm1 3.394 ppm2 0.666 CV 1 ASSI { 253} (( segid " " and resid 40 and name HE2 )) (( segid " " and resid 40 and name HG3 )) 3.200 1.200 1.200 peak 253 spectrum 1 weight 0.10000E+01 volume 0.14415E-02 ppm1 2.189 ppm2 -0.134 CV 1 OR { 253} (( segid " " and resid 40 and name HE3 )) (( segid " " and resid 40 and name HG3 )) ASSI { 255} (( segid " " and resid 40 and name HE2 )) (( segid " " and resid 40 and name HG2 )) 3.800 1.800 1.800 peak 255 spectrum 1 weight 0.10000E+01 volume 0.48547E-03 ppm1 2.189 ppm2 0.667 CV 1 OR { 255} (( segid " " and resid 40 and name HE3 )) (( segid " " and resid 40 and name HG2 )) ASSI { 256} (( segid " " and resid 40 and name HE2 )) (( segid " " and resid 40 and name HD2 )) 3.000 1.100 1.100 peak 256 spectrum 1 weight 0.10000E+01 volume 0.18729E-02 ppm1 2.187 ppm2 0.747 CV 1 OR { 256} (( segid " " and resid 40 and name HE3 )) (( segid " " and resid 40 and name HD2 )) ASSI { 259} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 40 and name HG2 )) 6.000 4.500 0.000 peak 259 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.955 ppm2 0.667 CV 1 ASSI { 265} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HN )) 6.000 4.500 0.000 peak 265 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.160 ppm2 8.419 CV 1 ASSI { 266} (( segid " " and resid 21 and name HB2 )) (( segid " " and resid 21 and name HN )) 6.000 4.500 0.000 peak 266 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.862 ppm2 8.418 CV 1 OR { 266} (( segid " " and resid 21 and name HB3 )) (( segid " " and resid 21 and name HN )) ASSI { 268} (( segid " " and resid 21 and name HG3 )) (( segid " " and resid 21 and name HN )) 2.500 0.800 0.800 peak 268 spectrum 1 weight 0.10000E+01 volume 0.60769E-02 ppm1 1.448 ppm2 8.418 CV 1 OR { 268} (( segid " " and resid 21 and name HG2 )) (( segid " " and resid 21 and name HN )) ASSI { 270} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HB3 )) 6.000 4.500 0.000 peak 270 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.154 ppm2 1.863 CV 1 OR { 270} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HB2 )) ASSI { 271} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HD2 )) 6.000 4.500 0.000 peak 271 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.155 ppm2 1.705 CV 1 OR { 271} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HD3 )) ASSI { 272} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HG2 )) 6.000 4.500 0.000 peak 272 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.155 ppm2 1.444 CV 1 OR { 272} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HG3 )) ASSI { 275} (( segid " " and resid 21 and name HE3 )) (( segid " " and resid 21 and name HG2 )) 6.000 4.500 0.000 peak 275 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.014 ppm2 1.451 CV 1 OR { 275} (( segid " " and resid 21 and name HE3 )) (( segid " " and resid 21 and name HG3 )) OR { 275} (( segid " " and resid 21 and name HE2 )) (( segid " " and resid 21 and name HG3 )) OR { 275} (( segid " " and resid 21 and name HE2 )) (( segid " " and resid 21 and name HG2 )) ASSI { 277} (( segid " " and resid 21 and name HB2 )) (( segid " " and resid 21 and name HG3 )) 2.000 0.500 0.500 peak 277 spectrum 1 weight 0.10000E+01 volume 0.22307E-01 ppm1 1.862 ppm2 1.447 CV 1 OR { 277} (( segid " " and resid 21 and name HB3 )) (( segid " " and resid 21 and name HG2 )) OR { 277} (( segid " " and resid 21 and name HB3 )) (( segid " " and resid 21 and name HG3 )) ASSI { 279} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 27 and name HN )) 2.500 0.800 0.800 peak 279 spectrum 1 weight 0.10000E+01 volume 0.55518E-02 ppm1 3.407 ppm2 8.064 CV 1 ASSI { 280} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 27 and name HN )) 2.400 0.700 0.700 peak 280 spectrum 1 weight 0.10000E+01 volume 0.69008E-02 ppm1 2.924 ppm2 8.064 CV 1 ASSI { 281} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HN )) 6.000 4.500 0.000 peak 281 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.750 ppm2 8.064 CV 1 ASSI { 282} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HB2 )) 6.000 4.500 0.000 peak 282 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.748 ppm2 3.408 CV 1 ASSI { 283} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HB3 )) 6.000 4.500 0.000 peak 283 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.754 ppm2 2.924 CV 1 ASSI { 284} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 27 and name HB3 )) 1.900 0.400 0.400 peak 284 spectrum 1 weight 0.10000E+01 volume 0.31369E-01 ppm1 3.407 ppm2 2.923 CV 1 ASSI { 285} (( segid " " and resid 43 and name HA2 )) (( segid " " and resid 43 and name HN )) 2.700 0.900 0.900 peak 285 spectrum 1 weight 0.10000E+01 volume 0.35964E-02 ppm1 4.065 ppm2 8.210 CV 1 ASSI { 286} (( segid " " and resid 43 and name HA1 )) (( segid " " and resid 43 and name HN )) 6.000 4.500 0.000 peak 286 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.185 ppm2 8.210 CV 1 ASSI { 288} (( segid " " and resid 39 and name HG2 )) (( segid " " and resid 39 and name HB2 )) 6.000 4.500 0.000 peak 288 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.410 ppm2 2.076 CV 1 ASSI { 289} (( segid " " and resid 39 and name HG2 )) (( segid " " and resid 39 and name HB3 )) 6.000 4.500 0.000 peak 289 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.407 ppm2 1.981 CV 1 ASSI { 291} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HN )) 6.000 4.500 0.000 peak 291 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.846 ppm2 7.977 CV 1 ASSI { 293} (( segid " " and resid 25 and name HA )) ( segid " " and resid 25 and name HG2%) 2.400 0.700 0.700 peak 293 spectrum 1 weight 0.10000E+01 volume 0.73783E-02 ppm1 3.856 ppm2 0.610 CV 1 ASSI { 294} (( segid " " and resid 25 and name HB )) ( segid " " and resid 25 and name HG2%) 2.100 0.500 0.500 peak 294 spectrum 1 weight 0.10000E+01 volume 0.17674E-01 ppm1 1.750 ppm2 0.609 CV 1 ASSI { 296} ( segid " " and resid 25 and name HG2%) (( segid " " and resid 25 and name HN )) 2.700 0.900 0.900 peak 296 spectrum 1 weight 0.10000E+01 volume 0.36145E-02 ppm1 0.613 ppm2 7.763 CV 1 ASSI { 305} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HB2 )) 2.100 0.600 0.600 peak 305 spectrum 1 weight 0.10000E+01 volume 0.16459E-01 ppm1 5.173 ppm2 3.106 CV 1 ASSI { 312} (( segid " " and resid 36 and name HB3 )) (( segid " " and resid 36 and name HB2 )) 1.900 0.400 0.400 peak 312 spectrum 1 weight 0.10000E+01 volume 0.34696E-01 ppm1 3.265 ppm2 2.864 CV 1 ASSI { 317} (( segid " " and resid 42 and name HB )) (( segid " " and resid 42 and name HN )) 6.000 4.500 0.000 peak 317 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.221 ppm2 8.132 CV 1 ASSI { 318} (( segid " " and resid 5 and name HB )) ( segid " " and resid 5 and name HG2%) 6.000 4.500 0.000 peak 318 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.253 ppm2 1.201 CV 1 ASSI { 325} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 38 and name HG2 )) 2.400 0.700 0.700 peak 325 spectrum 1 weight 0.10000E+01 volume 0.65975E-02 ppm1 2.109 ppm2 1.769 CV 1 OR { 325} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 38 and name HG3 )) ASSI { 326} (( segid " " and resid 38 and name HG2 )) (( segid " " and resid 38 and name HE )) 6.000 4.500 0.000 peak 326 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.771 ppm2 7.641 CV 1 OR { 326} (( segid " " and resid 38 and name HG3 )) (( segid " " and resid 38 and name HE )) ASSI { 327} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 14 and name HN )) 6.000 4.500 0.000 peak 327 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.531 ppm2 7.978 CV 1 ASSI { 332} (( segid " " and resid 40 and name HG2 )) (( segid " " and resid 40 and name HN )) 3.500 1.500 1.500 peak 332 spectrum 1 weight 0.10000E+01 volume 0.80143E-03 ppm1 0.658 ppm2 7.903 CV 1 ASSI { 333} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 40 and name HD2 )) 6.000 4.500 0.000 peak 333 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.954 ppm2 0.748 CV 1 ASSI { 334} (( segid " " and resid 41 and name HA )) ( segid " " and resid 41 and name HG2%) 6.000 4.500 0.000 peak 334 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.360 ppm2 1.177 CV 1 ASSI { 335} (( segid " " and resid 41 and name HA )) (( segid " " and resid 41 and name HN )) 2.700 0.900 0.900 peak 335 spectrum 1 weight 0.10000E+01 volume 0.39947E-02 ppm1 4.360 ppm2 7.771 CV 1 ASSI { 343} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HB2 )) 2.800 1.000 1.000 peak 343 spectrum 1 weight 0.10000E+01 volume 0.28472E-02 ppm1 4.692 ppm2 2.363 CV 1 ASSI { 346} (( segid " " and resid 30 and name HG3 )) (( segid " " and resid 30 and name HN )) 6.000 4.500 0.000 peak 346 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.924 ppm2 8.389 CV 1 ASSI { 347} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HG3 )) 6.000 4.500 0.000 peak 347 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.694 ppm2 1.920 CV 1 ASSI { 348} (( segid " " and resid 30 and name HD2 )) (( segid " " and resid 30 and name HB2 )) 3.200 1.300 1.300 peak 348 spectrum 1 weight 0.10000E+01 volume 0.13396E-02 ppm1 3.478 ppm2 2.359 CV 1 OR { 348} (( segid " " and resid 30 and name HD3 )) (( segid " " and resid 30 and name HB2 )) ASSI { 349} (( segid " " and resid 30 and name HD2 )) (( segid " " and resid 30 and name HG3 )) 2.600 0.800 0.800 peak 349 spectrum 1 weight 0.10000E+01 volume 0.49679E-02 ppm1 3.475 ppm2 1.920 CV 1 OR { 349} (( segid " " and resid 30 and name HD3 )) (( segid " " and resid 30 and name HG3 )) ASSI { 351} (( segid " " and resid 30 and name HG2 )) (( segid " " and resid 30 and name HG3 )) 6.000 4.500 0.000 peak 351 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.108 ppm2 1.921 CV 1 ASSI { 353} (( segid " " and resid 16 and name HG13)) (( segid " " and resid 16 and name HG12)) 2.000 0.500 0.500 peak 353 spectrum 1 weight 0.10000E+01 volume 0.23176E-01 ppm1 1.519 ppm2 0.976 CV 1 ASSI { 354} (( segid " " and resid 16 and name HB )) (( segid " " and resid 16 and name HG12)) 6.000 4.500 0.000 peak 354 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.638 ppm2 0.976 CV 1 ASSI { 356} (( segid " " and resid 44 and name HA )) (( segid " " and resid 44 and name HB2 )) 2.700 0.900 0.900 peak 356 spectrum 1 weight 0.10000E+01 volume 0.33180E-02 ppm1 4.463 ppm2 2.265 CV 1 ASSI { 372} (( segid " " and resid 30 and name HG3 )) (( segid " " and resid 30 and name HE )) 6.000 4.500 0.000 peak 372 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.924 ppm2 7.931 CV 1 ASSI { 373} (( segid " " and resid 30 and name HG2 )) (( segid " " and resid 30 and name HE )) 6.000 4.500 0.000 peak 373 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.105 ppm2 7.931 CV 1 ASSI { 375} (( segid " " and resid 30 and name HD2 )) (( segid " " and resid 30 and name HE )) 6.000 4.500 0.000 peak 375 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.474 ppm2 7.930 CV 1 OR { 375} (( segid " " and resid 30 and name HD3 )) (( segid " " and resid 30 and name HE )) ASSI { 377} (( segid " " and resid 35 and name HD2 )) (( segid " " and resid 35 and name HN )) 6.000 4.500 0.000 peak 377 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.270 ppm2 8.954 CV 1 ASSI { 380} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HD2 )) 3.000 1.100 1.100 peak 380 spectrum 1 weight 0.10000E+01 volume 0.21524E-02 ppm1 4.405 ppm2 3.269 CV 1 ASSI { 382} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HD3 )) 6.000 4.500 0.000 peak 382 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.404 ppm2 3.335 CV 1 ASSI { 384} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 38 and name HN )) 6.000 4.500 0.000 peak 384 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.112 ppm2 8.884 CV 1 ASSI { 392} (( segid " " and resid 9 and name HG2 )) (( segid " " and resid 9 and name HN )) 6.000 4.500 0.000 peak 392 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.752 ppm2 8.436 CV 1 ASSI { 405} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HN )) 6.000 4.500 0.000 peak 405 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.418 ppm2 8.389 CV 1 ASSI { 406} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HE )) 6.000 4.500 0.000 peak 406 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.420 ppm2 7.932 CV 1 ASSI { 407} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HE )) 6.000 4.500 0.000 peak 407 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.362 ppm2 7.930 CV 1 ASSI { 410} (( segid " " and resid 30 and name HD3 )) (( segid " " and resid 30 and name HB3 )) 2.900 1.000 1.000 peak 410 spectrum 1 weight 0.10000E+01 volume 0.24919E-02 ppm1 3.476 ppm2 2.414 CV 1 OR { 410} (( segid " " and resid 30 and name HD2 )) (( segid " " and resid 30 and name HB3 )) ASSI { 412} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HG2 )) 6.000 4.500 0.000 peak 412 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.414 ppm2 2.110 CV 1 ASSI { 419} (( segid " " and resid 16 and name HG12)) (( segid " " and resid 16 and name HN )) 2.700 0.900 0.900 peak 419 spectrum 1 weight 0.10000E+01 volume 0.37571E-02 ppm1 0.981 ppm2 8.782 CV 1 ASSI { 426} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HN )) 6.000 4.500 0.000 peak 426 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.653 ppm2 8.260 CV 1 ASSI { 430} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HG2 )) 6.000 4.500 0.000 peak 430 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.710 ppm2 1.387 CV 1 ASSI { 431} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HG3 )) 6.000 4.500 0.000 peak 431 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.708 ppm2 1.337 CV 1 ASSI { 435} (( segid " " and resid 38 and name HA )) (( segid " " and resid 38 and name HN )) 6.000 4.500 0.000 peak 435 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.246 ppm2 8.884 CV 1 ASSI { 436} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 38 and name HN )) 2.500 0.800 0.800 peak 436 spectrum 1 weight 0.10000E+01 volume 0.63078E-02 ppm1 1.890 ppm2 8.884 CV 1 ASSI { 437} (( segid " " and resid 38 and name HG2 )) (( segid " " and resid 38 and name HN )) 6.000 4.500 0.000 peak 437 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.770 ppm2 8.884 CV 1 OR { 437} (( segid " " and resid 38 and name HG3 )) (( segid " " and resid 38 and name HN )) ASSI { 438} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HN )) 2.300 0.600 0.600 peak 438 spectrum 1 weight 0.10000E+01 volume 0.10556E-01 ppm1 1.885 ppm2 8.939 CV 1 OR { 438} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HN )) ASSI { 439} (( segid " " and resid 38 and name HA )) (( segid " " and resid 38 and name HD3 )) 2.800 1.000 1.000 peak 439 spectrum 1 weight 0.10000E+01 volume 0.30419E-02 ppm1 4.245 ppm2 3.351 CV 1 ASSI { 440} (( segid " " and resid 38 and name HA )) (( segid " " and resid 38 and name HD2 )) 2.900 1.100 1.100 peak 440 spectrum 1 weight 0.10000E+01 volume 0.23697E-02 ppm1 4.241 ppm2 3.302 CV 1 ASSI { 441} (( segid " " and resid 38 and name HA )) (( segid " " and resid 38 and name HB2 )) 6.000 4.500 0.000 peak 441 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.245 ppm2 1.888 CV 1 ASSI { 442} (( segid " " and resid 38 and name HA )) (( segid " " and resid 38 and name HG2 )) 2.700 0.900 0.900 peak 442 spectrum 1 weight 0.10000E+01 volume 0.37842E-02 ppm1 4.245 ppm2 1.766 CV 1 OR { 442} (( segid " " and resid 38 and name HA )) (( segid " " and resid 38 and name HG3 )) ASSI { 448} (( segid " " and resid 38 and name HD3 )) (( segid " " and resid 38 and name HB2 )) 6.000 4.500 0.000 peak 448 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.348 ppm2 1.888 CV 1 ASSI { 451} (( segid " " and resid 38 and name HD2 )) (( segid " " and resid 38 and name HB2 )) 6.000 4.500 0.000 peak 451 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.303 ppm2 1.888 CV 1 ASSI { 454} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 38 and name HB2 )) 6.000 4.500 0.000 peak 454 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.115 ppm2 1.889 CV 1 ASSI { 457} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HB3 )) 3.100 1.200 1.200 peak 457 spectrum 1 weight 0.10000E+01 volume 0.17312E-02 ppm1 4.590 ppm2 2.851 CV 1 ASSI { 458} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 17 and name HB3 )) 2.000 0.500 0.500 peak 458 spectrum 1 weight 0.10000E+01 volume 0.21947E-01 ppm1 3.009 ppm2 2.848 CV 1 ASSI { 459} (( segid " " and resid 18 and name HD3 )) (( segid " " and resid 18 and name HG2 )) 2.600 0.800 0.800 peak 459 spectrum 1 weight 0.10000E+01 volume 0.48434E-02 ppm1 4.149 ppm2 2.232 CV 1 ASSI { 460} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HG2 )) 2.900 1.000 1.000 peak 460 spectrum 1 weight 0.10000E+01 volume 0.24308E-02 ppm1 4.497 ppm2 2.232 CV 1 ASSI { 461} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HB2 )) 2.100 0.600 0.600 peak 461 spectrum 1 weight 0.10000E+01 volume 0.14761E-01 ppm1 4.495 ppm2 2.365 CV 1 ASSI { 462} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HD3 )) 2.800 1.000 1.000 peak 462 spectrum 1 weight 0.10000E+01 volume 0.31392E-02 ppm1 4.502 ppm2 4.147 CV 1 ASSI { 463} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HG2 )) 2.500 0.800 0.800 peak 463 spectrum 1 weight 0.10000E+01 volume 0.61991E-02 ppm1 2.362 ppm2 2.232 CV 1 ASSI { 464} (( segid " " and resid 18 and name HG2 )) (( segid " " and resid 18 and name HB3 )) 2.200 0.600 0.600 peak 464 spectrum 1 weight 0.10000E+01 volume 0.11271E-01 ppm1 2.233 ppm2 1.915 CV 1 ASSI { 465} (( segid " " and resid 18 and name HD3 )) (( segid " " and resid 18 and name HB3 )) 6.000 4.500 0.000 peak 465 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.149 ppm2 1.915 CV 1 ASSI { 466} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HB3 )) 2.400 0.700 0.700 peak 466 spectrum 1 weight 0.10000E+01 volume 0.68872E-02 ppm1 4.494 ppm2 1.915 CV 1 ASSI { 479} (( segid " " and resid 32 and name HA )) (( segid " " and resid 33 and name HN )) 2.200 0.600 0.600 peak 479 spectrum 1 weight 0.10000E+01 volume 0.13883E-01 ppm1 5.234 ppm2 9.281 CV 1 ASSI { 480} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 33 and name HN )) 2.900 1.100 1.100 peak 480 spectrum 1 weight 0.10000E+01 volume 0.21825E-02 ppm1 3.803 ppm2 9.282 CV 1 ASSI { 481} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 33 and name HN )) 2.900 1.100 1.100 peak 481 spectrum 1 weight 0.10000E+01 volume 0.22723E-02 ppm1 3.624 ppm2 9.282 CV 1 ASSI { 491} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HD1 )) 6.000 4.500 0.000 peak 491 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 5.171 ppm2 7.192 CV 1 ASSI { 492} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HD1 )) 6.000 4.500 0.000 peak 492 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.099 ppm2 7.189 CV 1 ASSI { 493} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HD1 )) 3.200 1.300 1.300 peak 493 spectrum 1 weight 0.10000E+01 volume 0.13872E-02 ppm1 3.318 ppm2 7.192 CV 1 ASSI { 494} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HE3 )) 4.100 2.100 1.900 peak 494 spectrum 1 weight 0.10000E+01 volume 0.31731E-03 ppm1 5.174 ppm2 7.437 CV 1 ASSI { 501} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 15 and name HE1 )) 3.200 1.300 1.300 peak 501 spectrum 1 weight 0.10000E+01 volume 0.12597E-02 ppm1 0.254 ppm2 9.668 CV 1 ASSI { 503} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HN )) 2.600 0.800 0.800 peak 503 spectrum 1 weight 0.10000E+01 volume 0.50743E-02 ppm1 2.363 ppm2 8.389 CV 1 ASSI { 508} (( segid " " and resid 33 and name HA )) (( segid " " and resid 34 and name HN )) 2.000 0.500 0.500 peak 508 spectrum 1 weight 0.10000E+01 volume 0.19374E-01 ppm1 4.084 ppm2 8.558 CV 1 ASSI { 509} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 34 and name HN )) 3.000 1.100 1.100 peak 509 spectrum 1 weight 0.10000E+01 volume 0.20938E-02 ppm1 3.418 ppm2 8.558 CV 1 ASSI { 510} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 34 and name HN )) 3.000 1.100 1.100 peak 510 spectrum 1 weight 0.10000E+01 volume 0.21427E-02 ppm1 3.106 ppm2 8.558 CV 1 ASSI { 518} (( segid " " and resid 11 and name HB2 )) (( segid " " and resid 12 and name HN )) 2.900 1.000 1.000 peak 518 spectrum 1 weight 0.10000E+01 volume 0.24873E-02 ppm1 3.895 ppm2 8.266 CV 1 ASSI { 519} (( segid " " and resid 11 and name HA )) (( segid " " and resid 12 and name HN )) 2.300 0.700 0.700 peak 519 spectrum 1 weight 0.10000E+01 volume 0.87204E-02 ppm1 4.515 ppm2 8.266 CV 1 ASSI { 520} (( segid " " and resid 10 and name HA )) (( segid " " and resid 11 and name HN )) 2.400 0.700 0.700 peak 520 spectrum 1 weight 0.10000E+01 volume 0.80618E-02 ppm1 4.134 ppm2 8.582 CV 1 ASSI { 521} (( segid " " and resid 10 and name HB )) (( segid " " and resid 11 and name HN )) 3.200 1.300 1.300 peak 521 spectrum 1 weight 0.10000E+01 volume 0.12874E-02 ppm1 2.110 ppm2 8.582 CV 1 ASSI { 522} ( segid " " and resid 10 and name HG1%) (( segid " " and resid 11 and name HN )) 2.900 1.100 1.100 peak 522 spectrum 1 weight 0.10000E+01 volume 0.22160E-02 ppm1 0.982 ppm2 8.582 CV 1 OR { 522} ( segid " " and resid 10 and name HG2%) (( segid " " and resid 11 and name HN )) ASSI { 523} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 27 and name HN )) 3.300 1.400 1.400 peak 523 spectrum 1 weight 0.10000E+01 volume 0.11285E-02 ppm1 0.254 ppm2 8.064 CV 1 ASSI { 524} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 27 and name HN )) 2.700 0.900 0.900 peak 524 spectrum 1 weight 0.10000E+01 volume 0.38001E-02 ppm1 1.538 ppm2 8.064 CV 1 ASSI { 525} (( segid " " and resid 26 and name HA )) (( segid " " and resid 27 and name HN )) 2.000 0.500 0.500 peak 525 spectrum 1 weight 0.10000E+01 volume 0.23289E-01 ppm1 4.521 ppm2 8.065 CV 1 ASSI { 526} (( segid " " and resid 25 and name HA )) (( segid " " and resid 26 and name HN )) 2.200 0.600 0.600 peak 526 spectrum 1 weight 0.10000E+01 volume 0.11593E-01 ppm1 3.856 ppm2 8.779 CV 1 ASSI { 527} (( segid " " and resid 25 and name HB )) (( segid " " and resid 26 and name HN )) 3.000 1.100 1.100 peak 527 spectrum 1 weight 0.10000E+01 volume 0.19566E-02 ppm1 1.756 ppm2 8.778 CV 1 ASSI { 528} ( segid " " and resid 25 and name HG2%) (( segid " " and resid 26 and name HN )) 3.200 1.300 1.300 peak 528 spectrum 1 weight 0.10000E+01 volume 0.12253E-02 ppm1 0.609 ppm2 8.778 CV 1 ASSI { 532} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 25 and name HN )) 3.800 1.800 1.800 peak 532 spectrum 1 weight 0.10000E+01 volume 0.46148E-03 ppm1 2.491 ppm2 7.763 CV 1 ASSI { 533} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 25 and name HN )) 6.000 4.500 0.000 peak 533 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.743 ppm2 7.762 CV 1 ASSI { 534} (( segid " " and resid 24 and name HA )) (( segid " " and resid 25 and name HN )) 6.000 4.500 0.000 peak 534 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.251 ppm2 7.764 CV 1 ASSI { 535} (( segid " " and resid 35 and name HA )) (( segid " " and resid 36 and name HN )) 6.000 4.500 0.000 peak 535 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.402 ppm2 8.170 CV 1 ASSI { 536} (( segid " " and resid 35 and name HG3 )) (( segid " " and resid 36 and name HN )) 3.500 1.500 1.500 peak 536 spectrum 1 weight 0.10000E+01 volume 0.82067E-03 ppm1 1.517 ppm2 8.170 CV 1 ASSI { 537} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 36 and name HN )) 2.400 0.800 0.800 peak 537 spectrum 1 weight 0.10000E+01 volume 0.65907E-02 ppm1 1.760 ppm2 8.169 CV 1 OR { 537} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 36 and name HN )) ASSI { 538} (( segid " " and resid 34 and name HB3 )) (( segid " " and resid 35 and name HN )) 2.900 1.100 1.100 peak 538 spectrum 1 weight 0.10000E+01 volume 0.23538E-02 ppm1 2.606 ppm2 8.954 CV 1 OR { 538} (( segid " " and resid 34 and name HB2 )) (( segid " " and resid 35 and name HN )) ASSI { 539} (( segid " " and resid 21 and name HA )) (( segid " " and resid 22 and name HN )) 2.700 0.900 0.900 peak 539 spectrum 1 weight 0.10000E+01 volume 0.34900E-02 ppm1 4.159 ppm2 7.936 CV 1 ASSI { 540} (( segid " " and resid 21 and name HG3 )) (( segid " " and resid 22 and name HN )) 6.000 4.500 0.000 peak 540 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.448 ppm2 7.936 CV 1 OR { 540} (( segid " " and resid 21 and name HG2 )) (( segid " " and resid 22 and name HN )) ASSI { 541} (( segid " " and resid 21 and name HB2 )) (( segid " " and resid 22 and name HN )) 2.900 1.000 1.000 peak 541 spectrum 1 weight 0.10000E+01 volume 0.24421E-02 ppm1 1.861 ppm2 7.936 CV 1 OR { 541} (( segid " " and resid 21 and name HB3 )) (( segid " " and resid 22 and name HN )) ASSI { 545} (( segid " " and resid 13 and name HA1 )) (( segid " " and resid 14 and name HN )) 2.500 0.800 0.800 peak 545 spectrum 1 weight 0.10000E+01 volume 0.58257E-02 ppm1 3.983 ppm2 7.977 CV 1 ASSI { 546} (( segid " " and resid 13 and name HA2 )) (( segid " " and resid 14 and name HN )) 2.500 0.800 0.800 peak 546 spectrum 1 weight 0.10000E+01 volume 0.61290E-02 ppm1 4.144 ppm2 7.978 CV 1 ASSI { 547} (( segid " " and resid 37 and name HA2 )) (( segid " " and resid 37 and name HA1 )) 2.100 0.500 0.500 peak 547 spectrum 1 weight 0.10000E+01 volume 0.16780E-01 ppm1 4.308 ppm2 3.914 CV 1 ASSI { 550} (( segid " " and resid 37 and name HA1 )) (( segid " " and resid 38 and name HN )) 3.200 1.300 1.300 peak 550 spectrum 1 weight 0.10000E+01 volume 0.13222E-02 ppm1 3.925 ppm2 8.884 CV 1 ASSI { 553} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 39 and name HN )) 6.000 4.500 0.000 peak 553 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.115 ppm2 8.908 CV 1 ASSI { 554} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 39 and name HN )) 6.000 4.500 0.000 peak 554 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.888 ppm2 8.909 CV 1 ASSI { 556} (( segid " " and resid 38 and name HA )) (( segid " " and resid 39 and name HN )) 2.300 0.600 0.600 peak 556 spectrum 1 weight 0.10000E+01 volume 0.10710E-01 ppm1 4.247 ppm2 8.907 CV 1 ASSI { 565} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 15 and name HH2 )) 3.000 1.100 1.100 peak 565 spectrum 1 weight 0.10000E+01 volume 0.18471E-02 ppm1 3.116 ppm2 6.913 CV 1 ASSI { 568} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 15 and name HZ3 )) 3.500 1.500 1.500 peak 568 spectrum 1 weight 0.10000E+01 volume 0.78672E-03 ppm1 3.112 ppm2 7.076 CV 1 OR { 568} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HZ3 )) ASSI { 572} (( segid " " and resid 15 and name HE3 )) (( segid " " and resid 15 and name HD1 )) 6.000 4.500 0.000 peak 572 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.434 ppm2 7.196 CV 1 ASSI { 573} (( segid " " and resid 15 and name HE3 )) (( segid " " and resid 15 and name HZ3 )) 2.200 0.600 0.600 peak 573 spectrum 1 weight 0.10000E+01 volume 0.13994E-01 ppm1 7.432 ppm2 7.071 CV 1 ASSI { 574} (( segid " " and resid 15 and name HZ3 )) (( segid " " and resid 15 and name HH2 )) 2.200 0.600 0.600 peak 574 spectrum 1 weight 0.10000E+01 volume 0.13369E-01 ppm1 7.071 ppm2 6.912 CV 1 ASSI { 576} (( segid " " and resid 15 and name HE3 )) (( segid " " and resid 15 and name HH2 )) 3.400 1.500 1.500 peak 576 spectrum 1 weight 0.10000E+01 volume 0.85733E-03 ppm1 7.434 ppm2 6.910 CV 1 ASSI { 577} (( segid " " and resid 15 and name HE3 )) (( segid " " and resid 15 and name HZ2 )) 6.000 4.500 0.000 peak 577 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.430 ppm2 6.730 CV 1 ASSI { 579} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 15 and name HZ2 )) 4.600 2.700 1.400 peak 579 spectrum 1 weight 0.10000E+01 volume 0.14757E-03 ppm1 3.111 ppm2 6.736 CV 1 OR { 579} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HZ2 )) ASSI { 580} (( segid " " and resid 15 and name HH2 )) (( segid " " and resid 15 and name HZ2 )) 2.100 0.600 0.600 peak 580 spectrum 1 weight 0.10000E+01 volume 0.14634E-01 ppm1 6.909 ppm2 6.732 CV 1 ASSI { 581} (( segid " " and resid 15 and name HZ3 )) (( segid " " and resid 15 and name HZ2 )) 3.300 1.400 1.400 peak 581 spectrum 1 weight 0.10000E+01 volume 0.11287E-02 ppm1 7.071 ppm2 6.732 CV 1 ASSI { 586} (( segid " " and resid 9 and name HA )) (( segid " " and resid 10 and name HN )) 2.100 0.500 0.500 peak 586 spectrum 1 weight 0.10000E+01 volume 0.16889E-01 ppm1 4.378 ppm2 8.292 CV 1 ASSI { 587} (( segid " " and resid 9 and name HG3 )) (( segid " " and resid 10 and name HN )) 4.000 2.000 2.000 peak 587 spectrum 1 weight 0.10000E+01 volume 0.35353E-03 ppm1 1.538 ppm2 8.292 CV 1 ASSI { 588} (( segid " " and resid 9 and name HB3 )) (( segid " " and resid 10 and name HN )) 6.000 4.500 0.000 peak 588 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.710 ppm2 8.293 CV 1 ASSI { 589} (( segid " " and resid 9 and name HG2 )) (( segid " " and resid 10 and name HN )) 6.000 4.500 0.000 peak 589 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.754 ppm2 8.292 CV 1 ASSI { 592} (( segid " " and resid 12 and name HA )) (( segid " " and resid 13 and name HN )) 6.000 4.500 0.000 peak 592 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.614 ppm2 8.391 CV 1 ASSI { 593} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 13 and name HN )) 2.800 1.000 1.000 peak 593 spectrum 1 weight 0.10000E+01 volume 0.28133E-02 ppm1 2.765 ppm2 8.391 CV 1 ASSI { 594} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 13 and name HN )) 2.800 1.000 1.000 peak 594 spectrum 1 weight 0.10000E+01 volume 0.31663E-02 ppm1 2.686 ppm2 8.391 CV 1 ASSI { 600} (( segid " " and resid 7 and name HD22)) (( segid " " and resid 7 and name HD21)) 1.700 0.400 0.500 peak 600 spectrum 1 weight 0.10000E+01 volume 0.54047E-01 ppm1 6.898 ppm2 7.564 CV 1 ASSI { 601} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 7 and name HD21)) 6.000 4.500 0.000 peak 601 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.784 ppm2 7.563 CV 1 ASSI { 602} (( segid " " and resid 7 and name HB3 )) (( segid " " and resid 7 and name HD21)) 3.000 1.100 1.100 peak 602 spectrum 1 weight 0.10000E+01 volume 0.18996E-02 ppm1 2.688 ppm2 7.563 CV 1 ASSI { 604} (( segid " " and resid 43 and name HA1 )) (( segid " " and resid 44 and name HD3 )) 2.600 0.800 0.800 peak 604 spectrum 1 weight 0.10000E+01 volume 0.45832E-02 ppm1 4.185 ppm2 3.632 CV 1 OR { 604} (( segid " " and resid 43 and name HA1 )) (( segid " " and resid 44 and name HD2 )) ASSI { 605} (( segid " " and resid 44 and name HA )) (( segid " " and resid 45 and name HN )) 2.500 0.800 0.800 peak 605 spectrum 1 weight 0.10000E+01 volume 0.54704E-02 ppm1 4.462 ppm2 7.767 CV 1 ASSI { 608} (( segid " " and resid 40 and name HA )) (( segid " " and resid 41 and name HN )) 2.000 0.500 0.500 peak 608 spectrum 1 weight 0.10000E+01 volume 0.20956E-01 ppm1 3.398 ppm2 7.772 CV 1 ASSI { 609} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 41 and name HN )) 3.400 1.400 1.400 peak 609 spectrum 1 weight 0.10000E+01 volume 0.96597E-03 ppm1 0.955 ppm2 7.772 CV 1 ASSI { 610} (( segid " " and resid 40 and name HG2 )) (( segid " " and resid 41 and name HN )) 6.000 4.500 0.000 peak 610 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.658 ppm2 7.772 CV 1 ASSI { 611} (( segid " " and resid 40 and name HB3 )) (( segid " " and resid 41 and name HN )) 3.400 1.500 1.500 peak 611 spectrum 1 weight 0.10000E+01 volume 0.89173E-03 ppm1 0.479 ppm2 7.774 CV 1 ASSI { 612} (( segid " " and resid 40 and name HG3 )) (( segid " " and resid 41 and name HN )) 3.100 1.200 1.200 peak 612 spectrum 1 weight 0.10000E+01 volume 0.16959E-02 ppm1 -0.131 ppm2 7.772 CV 1 ASSI { 613} (( segid " " and resid 39 and name HA )) (( segid " " and resid 40 and name HN )) 2.000 0.500 0.500 peak 613 spectrum 1 weight 0.10000E+01 volume 0.21847E-01 ppm1 4.357 ppm2 7.903 CV 1 ASSI { 614} (( segid " " and resid 39 and name HG2 )) (( segid " " and resid 40 and name HN )) 6.000 4.500 0.000 peak 614 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.400 ppm2 7.906 CV 1 OR { 614} (( segid " " and resid 39 and name HG3 )) (( segid " " and resid 40 and name HN )) ASSI { 615} (( segid " " and resid 39 and name HB2 )) (( segid " " and resid 40 and name HN )) 2.900 1.100 1.100 peak 615 spectrum 1 weight 0.10000E+01 volume 0.22791E-02 ppm1 2.077 ppm2 7.903 CV 1 ASSI { 616} (( segid " " and resid 39 and name HB3 )) (( segid " " and resid 40 and name HN )) 2.900 1.000 1.000 peak 616 spectrum 1 weight 0.10000E+01 volume 0.24059E-02 ppm1 1.984 ppm2 7.904 CV 1 ASSI { 617} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 16 and name HN )) 6.000 4.500 0.000 peak 617 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.319 ppm2 8.783 CV 1 ASSI { 631} (( segid " " and resid 4 and name HA )) (( segid " " and resid 4 and name HB2 )) 2.700 0.900 0.900 peak 631 spectrum 1 weight 0.10000E+01 volume 0.33791E-02 ppm1 4.516 ppm2 3.875 CV 1 ASSI { 638} (( segid " " and resid 36 and name HA )) (( segid " " and resid 37 and name HN )) 2.800 1.000 1.000 peak 638 spectrum 1 weight 0.10000E+01 volume 0.26865E-02 ppm1 5.029 ppm2 7.954 CV 1 ASSI { 639} (( segid " " and resid 36 and name HB3 )) (( segid " " and resid 37 and name HN )) 6.000 4.500 0.000 peak 639 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.273 ppm2 7.954 CV 1 ASSI { 640} (( segid " " and resid 36 and name HB2 )) (( segid " " and resid 37 and name HN )) 2.900 1.000 1.000 peak 640 spectrum 1 weight 0.10000E+01 volume 0.24081E-02 ppm1 2.862 ppm2 7.952 CV 1 ASSI { 641} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 17 and name HN )) 2.400 0.700 0.700 peak 641 spectrum 1 weight 0.10000E+01 volume 0.74372E-02 ppm1 2.846 ppm2 8.781 CV 1 ASSI { 642} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HN )) 2.600 0.800 0.800 peak 642 spectrum 1 weight 0.10000E+01 volume 0.51286E-02 ppm1 4.599 ppm2 8.782 CV 1 ASSI { 643} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HB2 )) 6.000 4.500 0.000 peak 643 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.591 ppm2 3.007 CV 1 ASSI { 645} (( segid " " and resid 19 and name HA )) (( segid " " and resid 20 and name HN )) 2.100 0.500 0.500 peak 645 spectrum 1 weight 0.10000E+01 volume 0.17880E-01 ppm1 4.679 ppm2 8.938 CV 1 ASSI { 647} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 20 and name HN )) 6.000 4.500 0.000 peak 647 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.495 ppm2 8.938 CV 1 ASSI { 648} (( segid " " and resid 20 and name HA )) (( segid " " and resid 21 and name HN )) 6.000 4.500 0.000 peak 648 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.082 ppm2 8.418 CV 1 ASSI { 649} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 21 and name HN )) 6.000 4.500 0.000 peak 649 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.887 ppm2 8.418 CV 1 OR { 649} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 21 and name HN )) ASSI { 650} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 21 and name HN )) 6.000 4.500 0.000 peak 650 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.570 ppm2 8.420 CV 1 OR { 650} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 21 and name HN )) ASSI { 651} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HB2 )) 6.000 4.500 0.000 peak 651 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.268 ppm2 1.709 CV 1 ASSI { 653} (( segid " " and resid 18 and name HD2 )) (( segid " " and resid 17 and name HB2 )) 3.300 1.300 1.300 peak 653 spectrum 1 weight 0.10000E+01 volume 0.11330E-02 ppm1 4.264 ppm2 3.007 CV 1 ASSI { 654} (( segid " " and resid 18 and name HD2 )) (( segid " " and resid 17 and name HB3 )) 3.400 1.400 1.400 peak 654 spectrum 1 weight 0.10000E+01 volume 0.10038E-02 ppm1 4.261 ppm2 2.852 CV 1 ASSI { 656} (( segid " " and resid 18 and name HD3 )) (( segid " " and resid 19 and name HN )) 6.000 4.500 0.000 peak 656 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.146 ppm2 8.366 CV 1 ASSI { 658} (( segid " " and resid 17 and name HA )) (( segid " " and resid 18 and name HB3 )) 6.000 4.500 0.000 peak 658 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.591 ppm2 1.915 CV 1 ASSI { 661} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 16 and name HN )) 2.600 0.900 0.900 peak 661 spectrum 1 weight 0.10000E+01 volume 0.45175E-02 ppm1 3.097 ppm2 8.781 CV 1 ASSI { 662} (( segid " " and resid 15 and name HA )) (( segid " " and resid 16 and name HN )) 2.100 0.600 0.600 peak 662 spectrum 1 weight 0.10000E+01 volume 0.16282E-01 ppm1 5.173 ppm2 8.782 CV 1 ASSI { 663} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 15 and name HN )) 3.700 1.700 1.700 peak 663 spectrum 1 weight 0.10000E+01 volume 0.55926E-03 ppm1 2.577 ppm2 8.808 CV 1 ASSI { 664} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 15 and name HN )) 6.000 4.500 0.000 peak 664 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.533 ppm2 8.808 CV 1 ASSI { 666} (( segid " " and resid 8 and name HA )) (( segid " " and resid 9 and name HN )) 2.300 0.700 0.700 peak 666 spectrum 1 weight 0.10000E+01 volume 0.87476E-02 ppm1 4.594 ppm2 8.431 CV 1 ASSI { 667} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 9 and name HN )) 6.000 4.500 0.000 peak 667 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.027 ppm2 8.431 CV 1 ASSI { 668} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 9 and name HN )) 6.000 4.500 0.000 peak 668 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.090 ppm2 8.431 CV 1 ASSI { 669} (( segid " " and resid 7 and name HA )) (( segid " " and resid 8 and name HN )) 2.500 0.800 0.800 peak 669 spectrum 1 weight 0.10000E+01 volume 0.65567E-02 ppm1 4.690 ppm2 8.087 CV 1 ASSI { 670} (( segid " " and resid 7 and name HB3 )) (( segid " " and resid 8 and name HN )) 6.000 4.500 0.000 peak 670 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.688 ppm2 8.089 CV 1 ASSI { 671} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 8 and name HN )) 6.000 4.500 0.000 peak 671 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.785 ppm2 8.088 CV 1 ASSI { 677} ( segid " " and resid 31 and name HG2%) (( segid " " and resid 32 and name HN )) 3.200 1.300 1.300 peak 677 spectrum 1 weight 0.10000E+01 volume 0.12654E-02 ppm1 1.218 ppm2 7.864 CV 1 ASSI { 678} (( segid " " and resid 31 and name HB )) ( segid " " and resid 31 and name HG2%) 2.000 0.500 0.500 peak 678 spectrum 1 weight 0.10000E+01 volume 0.20064E-01 ppm1 4.572 ppm2 1.228 CV 1 ASSI { 679} ( segid " " and resid 31 and name HG2%) (( segid " " and resid 31 and name HN )) 3.000 1.100 1.100 peak 679 spectrum 1 weight 0.10000E+01 volume 0.19046E-02 ppm1 1.225 ppm2 8.894 CV 1 ASSI { 680} (( segid " " and resid 31 and name HB )) (( segid " " and resid 31 and name HN )) 6.000 4.500 0.000 peak 680 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.575 ppm2 8.889 CV 1 ASSI { 681} (( segid " " and resid 29 and name HG3 )) (( segid " " and resid 30 and name HN )) 6.000 4.500 0.000 peak 681 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.631 ppm2 8.391 CV 1 OR { 681} (( segid " " and resid 29 and name HG2 )) (( segid " " and resid 30 and name HN )) ASSI { 682} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 30 and name HN )) 6.000 4.500 0.000 peak 682 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.954 ppm2 8.389 CV 1 OR { 682} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 30 and name HN )) ASSI { 683} (( segid " " and resid 29 and name HA )) (( segid " " and resid 30 and name HN )) 2.600 0.900 0.900 peak 683 spectrum 1 weight 0.10000E+01 volume 0.42799E-02 ppm1 4.261 ppm2 8.389 CV 1 ASSI { 687} (( segid " " and resid 6 and name HA )) (( segid " " and resid 7 and name HN )) 6.000 4.500 0.000 peak 687 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.261 ppm2 8.343 CV 1 ASSI { 688} (( segid " " and resid 5 and name HA )) (( segid " " and resid 6 and name HN )) 6.000 4.500 0.000 peak 688 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.340 ppm2 8.260 CV 1 ASSI { 692} (( segid " " and resid 31 and name HA )) (( segid " " and resid 32 and name HN )) 3.000 1.100 1.100 peak 692 spectrum 1 weight 0.10000E+01 volume 0.19306E-02 ppm1 4.260 ppm2 7.861 CV 1 ASSI { 696} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 24 and name HD21)) 3.100 1.200 1.200 peak 696 spectrum 1 weight 0.10000E+01 volume 0.16581E-02 ppm1 2.491 ppm2 7.266 CV 1 ASSI { 697} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HD21)) 2.900 1.000 1.000 peak 697 spectrum 1 weight 0.10000E+01 volume 0.26164E-02 ppm1 2.741 ppm2 7.265 CV 1 ASSI { 699} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 24 and name HD22)) 2.700 0.900 0.900 peak 699 spectrum 1 weight 0.10000E+01 volume 0.34968E-02 ppm1 2.491 ppm2 6.682 CV 1 ASSI { 700} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HD22)) 3.000 1.100 1.100 peak 700 spectrum 1 weight 0.10000E+01 volume 0.18946E-02 ppm1 4.262 ppm2 6.684 CV 1 ASSI { 701} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HD21)) 6.000 4.500 0.000 peak 701 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.251 ppm2 7.262 CV 1 ASSI { 702} (( segid " " and resid 24 and name HD22)) (( segid " " and resid 24 and name HD21)) 1.700 0.400 0.500 peak 702 spectrum 1 weight 0.10000E+01 volume 0.52961E-01 ppm1 6.683 ppm2 7.266 CV 1 ASSI { 703} (( segid " " and resid 31 and name HB )) (( segid " " and resid 32 and name HN )) 6.000 4.500 0.000 peak 703 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.566 ppm2 7.862 CV 1 ASSI { 704} (( segid " " and resid 31 and name HA )) ( segid " " and resid 31 and name HG2%) 2.200 0.600 0.600 peak 704 spectrum 1 weight 0.10000E+01 volume 0.11310E-01 ppm1 4.261 ppm2 1.225 CV 1 ASSI { 705} (( segid " " and resid 31 and name HB )) (( segid " " and resid 31 and name HA )) 2.700 0.900 0.900 peak 705 spectrum 1 weight 0.10000E+01 volume 0.36009E-02 ppm1 4.568 ppm2 4.259 CV 1 ASSI { 714} (( segid " " and resid 27 and name HA )) ( segid " " and resid 27 and name HD% ) 6.000 4.500 0.000 peak 714 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.754 ppm2 7.392 CV 1 ASSI { 722} (( segid " " and resid 27 and name HN )) ( segid " " and resid 27 and name HD% ) 3.200 1.300 1.300 peak 722 spectrum 1 weight 0.10000E+01 volume 0.12742E-02 ppm1 8.062 ppm2 7.392 CV 1 ASSI { 725} (( segid " " and resid 8 and name HA )) ( segid " " and resid 8 and name HD% ) 2.700 0.900 0.900 peak 725 spectrum 1 weight 0.10000E+01 volume 0.35375E-02 ppm1 4.590 ppm2 7.200 CV 1 ASSI { 726} (( segid " " and resid 8 and name HN )) ( segid " " and resid 8 and name HD% ) 2.800 1.000 1.000 peak 726 spectrum 1 weight 0.10000E+01 volume 0.28087E-02 ppm1 8.082 ppm2 7.201 CV 1 ASSI { 727} (( segid " " and resid 8 and name HB2 )) ( segid " " and resid 8 and name HD% ) 2.500 0.800 0.800 peak 727 spectrum 1 weight 0.10000E+01 volume 0.59004E-02 ppm1 3.026 ppm2 7.200 CV 1 ASSI { 728} (( segid " " and resid 8 and name HB3 )) ( segid " " and resid 8 and name HD% ) 6.000 4.500 0.000 peak 728 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.089 ppm2 7.200 CV 1 ASSI { 731} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HN )) 6.000 4.500 0.000 peak 731 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.751 ppm2 8.939 CV 1 OR { 731} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HN )) ASSI { 740} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 20 and name HN )) 6.000 4.500 0.000 peak 740 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.572 ppm2 8.940 CV 1 OR { 740} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 20 and name HN )) ASSI { 741} (( segid " " and resid 28 and name HN )) (( segid " " and resid 15 and name HE1 )) 2.900 1.100 1.100 peak 741 spectrum 1 weight 0.10000E+01 volume 0.22083E-02 ppm1 8.795 ppm2 9.666 CV 1 ASSI { 744} (( segid " " and resid 42 and name HB )) ( segid " " and resid 42 and name HG2%) 6.000 4.500 0.000 peak 744 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.218 ppm2 1.183 CV 1 ASSI { 745} (( segid " " and resid 40 and name HD2 )) (( segid " " and resid 40 and name HN )) 6.000 4.500 0.000 peak 745 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.748 ppm2 7.905 CV 1 ASSI { 746} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HE )) 6.000 4.500 0.000 peak 746 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.694 ppm2 7.931 CV 1 ASSI { 747} (( segid " " and resid 30 and name HA )) (( segid " " and resid 31 and name HN )) 2.300 0.700 0.700 peak 747 spectrum 1 weight 0.10000E+01 volume 0.96755E-02 ppm1 4.692 ppm2 8.891 CV 1 ASSI { 748} (( segid " " and resid 30 and name HD3 )) (( segid " " and resid 31 and name HN )) 6.000 4.500 0.000 peak 748 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.475 ppm2 8.891 CV 1 OR { 748} (( segid " " and resid 30 and name HD2 )) (( segid " " and resid 31 and name HN )) ASSI { 749} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HG2 )) 6.000 4.500 0.000 peak 749 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.356 ppm2 2.110 CV 1 ASSI { 750} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 17 and name HN )) 2.400 0.700 0.700 peak 750 spectrum 1 weight 0.10000E+01 volume 0.77495E-02 ppm1 3.003 ppm2 8.781 CV 1 ASSI { 769} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 15 and name HE1 )) 2.700 0.900 0.900 peak 769 spectrum 1 weight 0.10000E+01 volume 0.34062E-02 ppm1 2.360 ppm2 9.667 CV 1 ASSI { 770} (( segid " " and resid 30 and name HG2 )) (( segid " " and resid 15 and name HE1 )) 3.900 1.900 1.900 peak 770 spectrum 1 weight 0.10000E+01 volume 0.37571E-03 ppm1 2.124 ppm2 9.667 CV 1 ASSI { 771} (( segid " " and resid 30 and name HG3 )) (( segid " " and resid 15 and name HE1 )) 6.000 4.500 0.000 peak 771 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.929 ppm2 9.667 CV 1 ASSI { 773} ( segid " " and resid 28 and name HB% ) (( segid " " and resid 15 and name HE1 )) 6.000 4.500 0.000 peak 773 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.447 ppm2 9.667 CV 1 ASSI { 782} (( segid " " and resid 39 and name HA )) (( segid " " and resid 33 and name HN )) 2.900 1.000 1.000 peak 782 spectrum 1 weight 0.10000E+01 volume 0.24625E-02 ppm1 4.362 ppm2 9.281 CV 1 ASSI { 783} (( segid " " and resid 38 and name HA )) (( segid " " and resid 33 and name HN )) 6.000 4.500 0.000 peak 783 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.261 ppm2 9.281 CV 1 ASSI { 785} (( segid " " and resid 37 and name HA1 )) (( segid " " and resid 33 and name HN )) 6.000 4.500 0.000 peak 785 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.931 ppm2 9.281 CV 1 ASSI { 790} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 33 and name HN )) 6.000 4.500 0.000 peak 790 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.106 ppm2 9.281 CV 1 ASSI { 791} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 33 and name HN )) 6.000 4.500 0.000 peak 791 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.878 ppm2 9.281 CV 1 ASSI { 796} (( segid " " and resid 36 and name HB2 )) (( segid " " and resid 35 and name HN )) 6.000 4.500 0.000 peak 796 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.867 ppm2 8.957 CV 1 ASSI { 800} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 35 and name HN )) 6.000 4.500 0.000 peak 800 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.420 ppm2 8.954 CV 1 ASSI { 808} (( segid " " and resid 32 and name HA )) (( segid " " and resid 39 and name HN )) 4.500 2.500 1.500 peak 808 spectrum 1 weight 0.10000E+01 volume 0.17540E-03 ppm1 5.243 ppm2 8.906 CV 1 ASSI { 820} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 31 and name HN )) 6.000 4.500 0.000 peak 820 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.627 ppm2 8.888 CV 1 ASSI { 821} (( segid " " and resid 33 and name HA )) (( segid " " and resid 38 and name HN )) 6.000 4.500 0.000 peak 821 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.083 ppm2 8.881 CV 1 ASSI { 823} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 38 and name HN )) 2.400 0.700 0.700 peak 823 spectrum 1 weight 0.10000E+01 volume 0.80098E-02 ppm1 3.416 ppm2 8.885 CV 1 ASSI { 824} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 38 and name HN )) 2.700 0.900 0.900 peak 824 spectrum 1 weight 0.10000E+01 volume 0.33112E-02 ppm1 3.120 ppm2 8.881 CV 1 ASSI { 825} (( segid " " and resid 36 and name HB2 )) (( segid " " and resid 38 and name HN )) 6.000 4.500 0.000 peak 825 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.867 ppm2 8.881 CV 1 ASSI { 831} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 28 and name HN )) 2.600 0.900 0.900 peak 831 spectrum 1 weight 0.10000E+01 volume 0.42572E-02 ppm1 3.411 ppm2 8.794 CV 1 ASSI { 832} ( segid " " and resid 28 and name HB% ) (( segid " " and resid 28 and name HN )) 2.600 0.800 0.800 peak 832 spectrum 1 weight 0.10000E+01 volume 0.47620E-02 ppm1 1.435 ppm2 8.795 CV 1 ASSI { 859} (( segid " " and resid 12 and name HA )) (( segid " " and resid 11 and name HN )) 6.000 4.500 0.000 peak 859 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.616 ppm2 8.577 CV 1 ASSI { 861} (( segid " " and resid 26 and name HD21)) (( segid " " and resid 34 and name HN )) 2.900 1.100 1.100 peak 861 spectrum 1 weight 0.10000E+01 volume 0.21723E-02 ppm1 4.286 ppm2 8.558 CV 1 ASSI { 868} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 34 and name HN )) 4.100 2.100 1.900 peak 868 spectrum 1 weight 0.10000E+01 volume 0.28925E-03 ppm1 1.549 ppm2 8.558 CV 1 ASSI { 885} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 30 and name HN )) 4.100 2.100 1.900 peak 885 spectrum 1 weight 0.10000E+01 volume 0.28653E-03 ppm1 2.917 ppm2 8.387 CV 1 ASSI { 895} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 19 and name HN )) 6.000 4.500 0.000 peak 895 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.993 ppm2 8.368 CV 1 ASSI { 896} (( segid " " and resid 22 and name HB2 )) (( segid " " and resid 19 and name HN )) 6.000 4.500 0.000 peak 896 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.613 ppm2 8.368 CV 1 ASSI { 898} (( segid " " and resid 18 and name HG2 )) (( segid " " and resid 19 and name HN )) 6.000 4.500 0.000 peak 898 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.233 ppm2 8.368 CV 1 ASSI { 899} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 19 and name HN )) 6.000 4.500 0.000 peak 899 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.841 ppm2 8.362 CV 1 ASSI { 904} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 24 and name HN )) 3.500 1.500 1.500 peak 904 spectrum 1 weight 0.10000E+01 volume 0.79283E-03 ppm1 3.380 ppm2 8.314 CV 1 ASSI { 906} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 24 and name HN )) 2.600 0.800 0.800 peak 906 spectrum 1 weight 0.10000E+01 volume 0.48072E-02 ppm1 3.010 ppm2 8.315 CV 1 ASSI { 907} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 24 and name HN )) 2.500 0.800 0.800 peak 907 spectrum 1 weight 0.10000E+01 volume 0.60226E-02 ppm1 2.844 ppm2 8.315 CV 1 ASSI { 910} ( segid " " and resid 16 and name HD1%) (( segid " " and resid 24 and name HN )) 3.700 1.700 1.700 peak 910 spectrum 1 weight 0.10000E+01 volume 0.55926E-03 ppm1 0.802 ppm2 8.315 CV 1 ASSI { 912} (( segid " " and resid 22 and name HB2 )) (( segid " " and resid 24 and name HN )) 6.000 4.500 0.000 peak 912 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.613 ppm2 8.311 CV 1 ASSI { 934} (( segid " " and resid 37 and name HA1 )) (( segid " " and resid 36 and name HN )) 3.500 1.500 1.500 peak 934 spectrum 1 weight 0.10000E+01 volume 0.75186E-03 ppm1 3.931 ppm2 8.172 CV 1 ASSI { 935} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 36 and name HN )) 2.900 1.100 1.100 peak 935 spectrum 1 weight 0.10000E+01 volume 0.23742E-02 ppm1 3.425 ppm2 8.171 CV 1 ASSI { 937} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 36 and name HN )) 3.000 1.200 1.200 peak 937 spectrum 1 weight 0.10000E+01 volume 0.18084E-02 ppm1 3.120 ppm2 8.172 CV 1 ASSI { 956} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 27 and name HN )) 6.000 4.500 0.000 peak 956 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.360 ppm2 8.064 CV 1 ASSI { 957} (( segid " " and resid 30 and name HG2 )) (( segid " " and resid 27 and name HN )) 3.100 1.200 1.200 peak 957 spectrum 1 weight 0.10000E+01 volume 0.15345E-02 ppm1 2.106 ppm2 8.064 CV 1 ASSI { 958} (( segid " " and resid 30 and name HG3 )) (( segid " " and resid 27 and name HN )) 2.900 1.000 1.000 peak 958 spectrum 1 weight 0.10000E+01 volume 0.26118E-02 ppm1 1.929 ppm2 8.064 CV 1 ASSI { 974} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 37 and name HN )) 3.000 1.100 1.100 peak 974 spectrum 1 weight 0.10000E+01 volume 0.21580E-02 ppm1 3.120 ppm2 7.956 CV 1 ASSI { 981} (( segid " " and resid 20 and name HA )) (( segid " " and resid 22 and name HN )) 2.800 1.000 1.000 peak 981 spectrum 1 weight 0.10000E+01 volume 0.28268E-02 ppm1 4.083 ppm2 7.937 CV 1 ASSI { 987} (( segid " " and resid 32 and name HA )) (( segid " " and resid 40 and name HN )) 2.600 0.900 0.900 peak 987 spectrum 1 weight 0.10000E+01 volume 0.42731E-02 ppm1 5.233 ppm2 7.904 CV 1 ASSI { 990} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 40 and name HN )) 6.000 4.500 0.000 peak 990 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.627 ppm2 7.906 CV 1 ASSI { 1000} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 40 and name HN )) 6.000 4.500 0.000 peak 1000 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.805 ppm2 7.903 CV 1 ASSI { 1001} (( segid " " and resid 30 and name HG3 )) (( segid " " and resid 32 and name HN )) 6.000 4.500 0.000 peak 1001 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.929 ppm2 7.868 CV 1 ASSI { 1005} (( segid " " and resid 30 and name HA )) (( segid " " and resid 32 and name HN )) 2.900 1.000 1.000 peak 1005 spectrum 1 weight 0.10000E+01 volume 0.25168E-02 ppm1 4.692 ppm2 7.861 CV 1 ASSI { 1010} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 32 and name HN )) 6.000 4.500 0.000 peak 1010 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.411 ppm2 7.861 CV 1 ASSI { 1014} (( segid " " and resid 39 and name HB2 )) (( segid " " and resid 41 and name HN )) 6.000 4.500 0.000 peak 1014 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.081 ppm2 7.772 CV 1 ASSI { 1030} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 23 and name HN )) 3.300 1.400 1.400 peak 1030 spectrum 1 weight 0.10000E+01 volume 0.10368E-02 ppm1 3.007 ppm2 7.755 CV 1 ASSI { 1031} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 23 and name HN )) 3.500 1.500 1.500 peak 1031 spectrum 1 weight 0.10000E+01 volume 0.82451E-03 ppm1 2.841 ppm2 7.755 CV 1 ASSI { 1053} ( segid " " and resid 28 and name HB% ) (( segid " " and resid 29 and name HN )) 2.600 0.800 0.800 peak 1053 spectrum 1 weight 0.10000E+01 volume 0.50607E-02 ppm1 1.447 ppm2 7.525 CV 1 ASSI { 1058} (( segid " " and resid 18 and name HA )) (( segid " " and resid 15 and name HE3 )) 3.400 1.500 1.500 peak 1058 spectrum 1 weight 0.10000E+01 volume 0.90712E-03 ppm1 4.502 ppm2 7.439 CV 1 ASSI { 1059} (( segid " " and resid 16 and name HA )) (( segid " " and resid 15 and name HE3 )) 3.100 1.200 1.200 peak 1059 spectrum 1 weight 0.10000E+01 volume 0.15051E-02 ppm1 4.268 ppm2 7.438 CV 1 OR { 1059} (( segid " " and resid 18 and name HD2 )) (( segid " " and resid 15 and name HE3 )) OR { 1059} (( segid " " and resid 26 and name HD21)) (( segid " " and resid 15 and name HE3 )) ASSI { 1064} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 27 and name HZ )) 3.900 1.900 1.900 peak 1064 spectrum 1 weight 0.10000E+01 volume 0.42346E-03 ppm1 1.949 ppm2 7.438 CV 1 OR { 1064} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 27 and name HZ )) ASSI { 1065} (( segid " " and resid 16 and name HB )) (( segid " " and resid 15 and name HE3 )) 3.800 1.800 1.800 peak 1065 spectrum 1 weight 0.10000E+01 volume 0.44360E-03 ppm1 1.636 ppm2 7.439 CV 1 ASSI { 1071} (( segid " " and resid 30 and name HG2 )) ( segid " " and resid 27 and name HD% ) 2.900 1.000 1.000 peak 1071 spectrum 1 weight 0.10000E+01 volume 0.25009E-02 ppm1 2.106 ppm2 7.392 CV 1 ASSI { 1072} (( segid " " and resid 29 and name HB3 )) ( segid " " and resid 27 and name HD% ) 3.000 1.100 1.100 peak 1072 spectrum 1 weight 0.10000E+01 volume 0.19163E-02 ppm1 1.943 ppm2 7.395 CV 1 OR { 1072} (( segid " " and resid 30 and name HG3 )) ( segid " " and resid 27 and name HD% ) OR { 1072} (( segid " " and resid 29 and name HB2 )) ( segid " " and resid 27 and name HD% ) ASSI { 1073} (( segid " " and resid 29 and name HG2 )) ( segid " " and resid 27 and name HD% ) 6.000 4.500 0.000 peak 1073 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.632 ppm2 7.393 CV 1 OR { 1073} (( segid " " and resid 29 and name HG3 )) ( segid " " and resid 27 and name HD% ) ASSI { 1074} ( segid " " and resid 28 and name HB% ) ( segid " " and resid 27 and name HD% ) 6.000 4.500 0.000 peak 1074 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.441 ppm2 7.394 CV 1 ASSI { 1077} ( segid " " and resid 10 and name HG2%) (( segid " " and resid 8 and name HZ )) 6.000 4.500 0.000 peak 1077 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.979 ppm2 7.294 CV 1 OR { 1077} ( segid " " and resid 10 and name HG1%) (( segid " " and resid 8 and name HZ )) ASSI { 1078} (( segid " " and resid 26 and name HA )) (( segid " " and resid 24 and name HD21)) 2.800 1.000 1.000 peak 1078 spectrum 1 weight 0.10000E+01 volume 0.28359E-02 ppm1 4.514 ppm2 7.266 CV 1 ASSI { 1082} (( segid " " and resid 34 and name HB2 )) (( segid " " and resid 24 and name HD21)) 2.700 0.900 0.900 peak 1082 spectrum 1 weight 0.10000E+01 volume 0.40807E-02 ppm1 2.605 ppm2 7.266 CV 1 OR { 1082} (( segid " " and resid 34 and name HB3 )) (( segid " " and resid 24 and name HD21)) ASSI { 1099} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 15 and name HD1 )) 6.000 4.500 0.000 peak 1099 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.533 ppm2 7.189 CV 1 ASSI { 1100} ( segid " " and resid 28 and name HB% ) (( segid " " and resid 15 and name HD1 )) 3.100 1.200 1.200 peak 1100 spectrum 1 weight 0.10000E+01 volume 0.17079E-02 ppm1 1.447 ppm2 7.190 CV 1 ASSI { 1102} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 15 and name HD1 )) 6.000 4.500 0.000 peak 1102 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.256 ppm2 7.190 CV 1 ASSI { 1108} (( segid " " and resid 32 and name HA )) (( segid " " and resid 15 and name HZ3 )) 6.000 4.500 0.000 peak 1108 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 5.224 ppm2 7.075 CV 1 ASSI { 1109} (( segid " " and resid 17 and name HA )) (( segid " " and resid 15 and name HZ3 )) 2.300 0.600 0.600 peak 1109 spectrum 1 weight 0.10000E+01 volume 0.10149E-01 ppm1 4.599 ppm2 7.076 CV 1 ASSI { 1111} (( segid " " and resid 18 and name HD2 )) (( segid " " and resid 15 and name HZ3 )) 3.500 1.600 1.600 peak 1111 spectrum 1 weight 0.10000E+01 volume 0.73081E-03 ppm1 4.277 ppm2 7.073 CV 1 ASSI { 1113} (( segid " " and resid 40 and name HA )) (( segid " " and resid 15 and name HZ3 )) 2.800 1.000 1.000 peak 1113 spectrum 1 weight 0.10000E+01 volume 0.29264E-02 ppm1 3.399 ppm2 7.075 CV 1 ASSI { 1115} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 15 and name HZ3 )) 3.600 1.600 1.600 peak 1115 spectrum 1 weight 0.10000E+01 volume 0.65183E-03 ppm1 3.009 ppm2 7.076 CV 1 ASSI { 1116} (( segid " " and resid 18 and name HG2 )) (( segid " " and resid 15 and name HZ3 )) 3.000 1.200 1.200 peak 1116 spectrum 1 weight 0.10000E+01 volume 0.18041E-02 ppm1 2.233 ppm2 7.075 CV 1 ASSI { 1117} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 15 and name HZ3 )) 6.000 4.500 0.000 peak 1117 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.904 ppm2 7.075 CV 1 ASSI { 1118} (( segid " " and resid 40 and name HB3 )) (( segid " " and resid 15 and name HZ3 )) 6.000 4.500 0.000 peak 1118 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.484 ppm2 7.075 CV 1 OR { 1118} (( segid " " and resid 40 and name HD3 )) (( segid " " and resid 15 and name HZ3 )) ASSI { 1122} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 15 and name HH2 )) 6.000 4.500 0.000 peak 1122 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.966 ppm2 6.917 CV 1 ASSI { 1123} (( segid " " and resid 32 and name HA )) (( segid " " and resid 15 and name HH2 )) 2.600 0.900 0.900 peak 1123 spectrum 1 weight 0.10000E+01 volume 0.42935E-02 ppm1 5.224 ppm2 6.911 CV 1 ASSI { 1124} (( segid " " and resid 17 and name HA )) (( segid " " and resid 15 and name HH2 )) 3.000 1.100 1.100 peak 1124 spectrum 1 weight 0.10000E+01 volume 0.20159E-02 ppm1 4.590 ppm2 6.911 CV 1 ASSI { 1125} (( segid " " and resid 39 and name HA )) (( segid " " and resid 15 and name HH2 )) 3.800 1.800 1.800 peak 1125 spectrum 1 weight 0.10000E+01 volume 0.47733E-03 ppm1 4.361 ppm2 6.912 CV 1 ASSI { 1127} (( segid " " and resid 33 and name HA )) (( segid " " and resid 15 and name HH2 )) 2.900 1.000 1.000 peak 1127 spectrum 1 weight 0.10000E+01 volume 0.24330E-02 ppm1 4.084 ppm2 6.913 CV 1 ASSI { 1128} (( segid " " and resid 40 and name HA )) (( segid " " and resid 15 and name HH2 )) 6.000 4.500 0.000 peak 1128 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.392 ppm2 6.914 CV 1 ASSI { 1130} (( segid " " and resid 40 and name HB3 )) (( segid " " and resid 15 and name HH2 )) 3.400 1.500 1.500 peak 1130 spectrum 1 weight 0.10000E+01 volume 0.87385E-03 ppm1 0.484 ppm2 6.911 CV 1 ASSI { 1132} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HD22)) 6.000 4.500 0.000 peak 1132 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.514 ppm2 6.803 CV 1 ASSI { 1137} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 26 and name HD22)) 3.500 1.500 1.500 peak 1137 spectrum 1 weight 0.10000E+01 volume 0.76431E-03 ppm1 2.490 ppm2 6.801 CV 1 ASSI { 1138} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HD22)) 3.500 1.500 1.500 peak 1138 spectrum 1 weight 0.10000E+01 volume 0.76182E-03 ppm1 1.536 ppm2 6.801 CV 1 ASSI { 1139} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HD22)) 3.300 1.400 1.400 peak 1139 spectrum 1 weight 0.10000E+01 volume 0.10180E-02 ppm1 0.249 ppm2 6.801 CV 1 ASSI { 1140} (( segid " " and resid 17 and name HA )) (( segid " " and resid 26 and name HD22)) 4.000 2.000 2.000 peak 1140 spectrum 1 weight 0.10000E+01 volume 0.34198E-03 ppm1 4.590 ppm2 6.797 CV 1 ASSI { 1141} (( segid " " and resid 33 and name HA )) (( segid " " and resid 26 and name HD22)) 2.800 1.000 1.000 peak 1141 spectrum 1 weight 0.10000E+01 volume 0.27997E-02 ppm1 4.086 ppm2 6.800 CV 1 ASSI { 1142} (( segid " " and resid 25 and name HA )) (( segid " " and resid 26 and name HD22)) 6.000 4.500 0.000 peak 1142 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.854 ppm2 6.800 CV 1 ASSI { 1146} (( segid " " and resid 32 and name HA )) (( segid " " and resid 15 and name HZ2 )) 3.100 1.200 1.200 peak 1146 spectrum 1 weight 0.10000E+01 volume 0.16499E-02 ppm1 5.224 ppm2 6.733 CV 1 ASSI { 1147} (( segid " " and resid 39 and name HA )) (( segid " " and resid 15 and name HZ2 )) 6.000 4.500 0.000 peak 1147 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.362 ppm2 6.733 CV 1 ASSI { 1148} (( segid " " and resid 31 and name HA )) (( segid " " and resid 15 and name HZ2 )) 2.800 1.000 1.000 peak 1148 spectrum 1 weight 0.10000E+01 volume 0.26978E-02 ppm1 4.261 ppm2 6.733 CV 1 ASSI { 1149} (( segid " " and resid 33 and name HA )) (( segid " " and resid 15 and name HZ2 )) 3.100 1.200 1.200 peak 1149 spectrum 1 weight 0.10000E+01 volume 0.14822E-02 ppm1 4.083 ppm2 6.733 CV 1 ASSI { 1150} (( segid " " and resid 40 and name HA )) (( segid " " and resid 15 and name HZ2 )) 3.800 1.800 1.800 peak 1150 spectrum 1 weight 0.10000E+01 volume 0.44745E-03 ppm1 3.399 ppm2 6.733 CV 1 ASSI { 1152} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 15 and name HZ2 )) 2.700 0.900 0.900 peak 1152 spectrum 1 weight 0.10000E+01 volume 0.35013E-02 ppm1 2.420 ppm2 6.734 CV 1 ASSI { 1153} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 15 and name HZ2 )) 3.200 1.300 1.300 peak 1153 spectrum 1 weight 0.10000E+01 volume 0.12109E-02 ppm1 2.360 ppm2 6.733 CV 1 ASSI { 1154} (( segid " " and resid 30 and name HG2 )) (( segid " " and resid 15 and name HZ2 )) 6.000 4.500 0.000 peak 1154 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.106 ppm2 6.733 CV 1 ASSI { 1156} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 15 and name HZ2 )) 3.300 1.400 1.400 peak 1156 spectrum 1 weight 0.10000E+01 volume 0.11074E-02 ppm1 1.544 ppm2 6.734 CV 1 ASSI { 1157} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 15 and name HZ2 )) 6.000 4.500 0.000 peak 1157 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.966 ppm2 6.733 CV 1 ASSI { 1159} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 15 and name HZ2 )) 3.200 1.300 1.300 peak 1159 spectrum 1 weight 0.10000E+01 volume 0.12181E-02 ppm1 0.256 ppm2 6.733 CV 1 ASSI { 1162} (( segid " " and resid 26 and name HA )) (( segid " " and resid 24 and name HD22)) 2.900 1.000 1.000 peak 1162 spectrum 1 weight 0.10000E+01 volume 0.26096E-02 ppm1 4.523 ppm2 6.684 CV 1 ASSI { 1164} (( segid " " and resid 33 and name HA )) (( segid " " and resid 24 and name HD22)) 6.000 4.500 0.000 peak 1164 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.083 ppm2 6.683 CV 1 ASSI { 1167} (( segid " " and resid 34 and name HB2 )) (( segid " " and resid 24 and name HD22)) 2.900 1.100 1.100 peak 1167 spectrum 1 weight 0.10000E+01 volume 0.23651E-02 ppm1 2.609 ppm2 6.685 CV 1 OR { 1167} (( segid " " and resid 34 and name HB3 )) (( segid " " and resid 24 and name HD22)) ASSI { 1169} (( segid " " and resid 25 and name HB )) (( segid " " and resid 24 and name HD22)) 3.900 1.900 1.900 peak 1169 spectrum 1 weight 0.10000E+01 volume 0.38544E-03 ppm1 1.752 ppm2 6.683 CV 1 ASSI { 1170} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 24 and name HD22)) 3.800 1.800 1.800 peak 1170 spectrum 1 weight 0.10000E+01 volume 0.48796E-03 ppm1 1.544 ppm2 6.684 CV 1 ASSI { 1171} (( segid " " and resid 38 and name HD2 )) (( segid " " and resid 38 and name HE )) 2.800 1.000 1.000 peak 1171 spectrum 1 weight 0.10000E+01 volume 0.30419E-02 ppm1 3.305 ppm2 7.642 CV 1 ASSI { 1174} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 35 and name HN )) 2.900 1.100 1.100 peak 1174 spectrum 1 weight 0.10000E+01 volume 0.23561E-02 ppm1 2.740 ppm2 8.957 CV 1 ASSI { 1177} (( segid " " and resid 15 and name HH2 )) (( segid " " and resid 15 and name HE1 )) 6.000 4.500 0.000 peak 1177 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 6.922 ppm2 9.667 CV 1 ASSI { 1178} (( segid " " and resid 15 and name HZ2 )) (( segid " " and resid 15 and name HE1 )) 2.600 0.800 0.800 peak 1178 spectrum 1 weight 0.10000E+01 volume 0.51309E-02 ppm1 6.745 ppm2 9.667 CV 1 ASSI { 1181} (( segid " " and resid 15 and name HZ3 )) (( segid " " and resid 33 and name HN )) 6.000 4.500 0.000 peak 1181 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.074 ppm2 9.281 CV 1 ASSI { 1183} (( segid " " and resid 15 and name HZ2 )) (( segid " " and resid 33 and name HN )) 6.000 4.500 0.000 peak 1183 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 6.745 ppm2 9.281 CV 1 ASSI { 1185} (( segid " " and resid 24 and name HD21)) (( segid " " and resid 35 and name HN )) 2.900 1.100 1.100 peak 1185 spectrum 1 weight 0.10000E+01 volume 0.23674E-02 ppm1 7.277 ppm2 8.957 CV 1 ASSI { 1187} (( segid " " and resid 24 and name HD22)) (( segid " " and resid 35 and name HN )) 3.200 1.300 1.300 peak 1187 spectrum 1 weight 0.10000E+01 volume 0.12627E-02 ppm1 6.694 ppm2 8.957 CV 1 ASSI { 1188} (( segid " " and resid 37 and name HN )) (( segid " " and resid 35 and name HN )) 2.900 1.000 1.000 peak 1188 spectrum 1 weight 0.10000E+01 volume 0.24602E-02 ppm1 7.947 ppm2 8.952 CV 1 ASSI { 1190} (( segid " " and resid 32 and name HN )) (( segid " " and resid 31 and name HN )) 2.500 0.800 0.800 peak 1190 spectrum 1 weight 0.10000E+01 volume 0.53595E-02 ppm1 7.860 ppm2 8.894 CV 1 ASSI { 1193} (( segid " " and resid 15 and name HD1 )) (( segid " " and resid 15 and name HN )) 2.700 0.900 0.900 peak 1193 spectrum 1 weight 0.10000E+01 volume 0.36733E-02 ppm1 7.201 ppm2 8.812 CV 1 ASSI { 1194} (( segid " " and resid 14 and name HN )) (( segid " " and resid 15 and name HN )) 3.900 1.900 1.900 peak 1194 spectrum 1 weight 0.10000E+01 volume 0.39924E-03 ppm1 7.984 ppm2 8.807 CV 1 ASSI { 1195} (( segid " " and resid 30 and name HN )) (( segid " " and resid 28 and name HN )) 3.000 1.100 1.100 peak 1195 spectrum 1 weight 0.10000E+01 volume 0.19564E-02 ppm1 8.393 ppm2 8.794 CV 1 ASSI { 1196} (( segid " " and resid 27 and name HN )) (( segid " " and resid 28 and name HN )) 3.000 1.100 1.100 peak 1196 spectrum 1 weight 0.10000E+01 volume 0.18595E-02 ppm1 8.063 ppm2 8.793 CV 1 ASSI { 1198} (( segid " " and resid 15 and name HE3 )) (( segid " " and resid 16 and name HN )) 6.000 4.500 0.000 peak 1198 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.432 ppm2 8.782 CV 1 ASSI { 1199} (( segid " " and resid 24 and name HN )) (( segid " " and resid 17 and name HN )) 3.300 1.300 1.300 peak 1199 spectrum 1 weight 0.10000E+01 volume 0.11357E-02 ppm1 8.314 ppm2 8.780 CV 1 ASSI { 1200} (( segid " " and resid 25 and name HN )) (( segid " " and resid 26 and name HN )) 3.200 1.300 1.300 peak 1200 spectrum 1 weight 0.10000E+01 volume 0.12606E-02 ppm1 7.759 ppm2 8.780 CV 1 ASSI { 1202} (( segid " " and resid 26 and name HD22)) (( segid " " and resid 26 and name HN )) 3.200 1.200 1.200 peak 1202 spectrum 1 weight 0.10000E+01 volume 0.14537E-02 ppm1 6.795 ppm2 8.780 CV 1 ASSI { 1207} (( segid " " and resid 10 and name HN )) (( segid " " and resid 11 and name HN )) 3.100 1.200 1.200 peak 1207 spectrum 1 weight 0.10000E+01 volume 0.14856E-02 ppm1 8.291 ppm2 8.584 CV 1 ASSI { 1209} (( segid " " and resid 24 and name HD21)) (( segid " " and resid 34 and name HN )) 3.000 1.100 1.100 peak 1209 spectrum 1 weight 0.10000E+01 volume 0.21012E-02 ppm1 7.263 ppm2 8.557 CV 1 ASSI { 1210} (( segid " " and resid 26 and name HD22)) (( segid " " and resid 34 and name HN )) 3.100 1.200 1.200 peak 1210 spectrum 1 weight 0.10000E+01 volume 0.16572E-02 ppm1 6.797 ppm2 8.557 CV 1 ASSI { 1211} (( segid " " and resid 24 and name HD22)) (( segid " " and resid 34 and name HN )) 2.900 1.000 1.000 peak 1211 spectrum 1 weight 0.10000E+01 volume 0.24059E-02 ppm1 6.684 ppm2 8.557 CV 1 ASSI { 1213} (( segid " " and resid 36 and name HN )) (( segid " " and resid 34 and name HN )) 4.300 2.300 1.700 peak 1213 spectrum 1 weight 0.10000E+01 volume 0.22588E-03 ppm1 8.168 ppm2 8.556 CV 1 ASSI { 1218} (( segid " " and resid 8 and name HN )) (( segid " " and resid 9 and name HN )) 2.900 1.100 1.100 peak 1218 spectrum 1 weight 0.10000E+01 volume 0.21662E-02 ppm1 8.088 ppm2 8.432 CV 1 ASSI { 1220} (( segid " " and resid 22 and name HN )) (( segid " " and resid 21 and name HN )) 2.300 0.700 0.700 peak 1220 spectrum 1 weight 0.10000E+01 volume 0.89445E-02 ppm1 7.936 ppm2 8.419 CV 1 ASSI { 1224} (( segid " " and resid 29 and name HN )) (( segid " " and resid 30 and name HN )) 2.800 1.000 1.000 peak 1224 spectrum 1 weight 0.10000E+01 volume 0.26752E-02 ppm1 7.531 ppm2 8.387 CV 1 ASSI { 1225} (( segid " " and resid 23 and name HN )) (( segid " " and resid 19 and name HN )) 3.700 1.700 1.700 peak 1225 spectrum 1 weight 0.10000E+01 volume 0.56469E-03 ppm1 7.760 ppm2 8.364 CV 1 ASSI { 1227} (( segid " " and resid 22 and name HN )) (( segid " " and resid 24 and name HN )) 4.100 2.100 1.900 peak 1227 spectrum 1 weight 0.10000E+01 volume 0.29332E-03 ppm1 7.936 ppm2 8.317 CV 1 ASSI { 1228} (( segid " " and resid 23 and name HN )) (( segid " " and resid 24 and name HN )) 2.700 0.900 0.900 peak 1228 spectrum 1 weight 0.10000E+01 volume 0.40173E-02 ppm1 7.759 ppm2 8.317 CV 1 ASSI { 1229} (( segid " " and resid 24 and name HD21)) (( segid " " and resid 24 and name HN )) 6.000 4.500 0.000 peak 1229 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.277 ppm2 8.317 CV 1 ASSI { 1230} (( segid " " and resid 24 and name HD22)) (( segid " " and resid 24 and name HN )) 3.800 1.800 1.800 peak 1230 spectrum 1 weight 0.10000E+01 volume 0.50924E-03 ppm1 6.694 ppm2 8.317 CV 1 ASSI { 1241} (( segid " " and resid 37 and name HN )) (( segid " " and resid 36 and name HN )) 2.200 0.600 0.600 peak 1241 spectrum 1 weight 0.10000E+01 volume 0.14134E-01 ppm1 7.961 ppm2 8.172 CV 1 ASSI { 1276} (( segid " " and resid 23 and name HN )) (( segid " " and resid 22 and name HN )) 2.200 0.600 0.600 peak 1276 spectrum 1 weight 0.10000E+01 volume 0.11047E-01 ppm1 7.758 ppm2 7.935 CV 1 ASSI { 1283} (( segid " " and resid 15 and name HZ2 )) (( segid " " and resid 32 and name HN )) 2.900 1.100 1.100 peak 1283 spectrum 1 weight 0.10000E+01 volume 0.22701E-02 ppm1 6.745 ppm2 7.861 CV 1 ASSI { 1339} ( segid " " and resid 8 and name HD% ) (( segid " " and resid 8 and name HZ )) 6.000 4.500 0.000 peak 1339 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.202 ppm2 7.298 CV 1 ASSI { 1358} (( segid " " and resid 38 and name HN )) (( segid " " and resid 33 and name HN )) 3.100 1.200 1.200 peak 1358 spectrum 1 weight 0.10000E+01 volume 0.15320E-02 ppm1 8.874 ppm2 9.281 CV 1 ASSI { 1359} (( segid " " and resid 34 and name HN )) (( segid " " and resid 33 and name HN )) 6.000 4.500 0.000 peak 1359 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 8.544 ppm2 9.281 CV 1 ASSI { 1368} (( segid " " and resid 34 and name HN )) (( segid " " and resid 35 and name HN )) 2.700 0.900 0.900 peak 1368 spectrum 1 weight 0.10000E+01 volume 0.38815E-02 ppm1 8.544 ppm2 8.951 CV 1 ASSI { 1389} (( segid " " and resid 36 and name HN )) (( segid " " and resid 35 and name HN )) 2.300 0.600 0.600 peak 1389 spectrum 1 weight 0.10000E+01 volume 0.10929E-01 ppm1 8.164 ppm2 8.957 CV 1 ASSI { 1390} (( segid " " and resid 21 and name HN )) (( segid " " and resid 20 and name HN )) 2.700 0.900 0.900 peak 1390 spectrum 1 weight 0.10000E+01 volume 0.40762E-02 ppm1 8.417 ppm2 8.937 CV 1 ASSI { 1391} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 29 and name HN )) 3.100 1.200 1.200 peak 1391 spectrum 1 weight 0.10000E+01 volume 0.16022E-02 ppm1 3.412 ppm2 7.524 CV 1 ASSI { 1392} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 29 and name HN )) 3.800 1.800 1.800 peak 1392 spectrum 1 weight 0.10000E+01 volume 0.49543E-03 ppm1 2.917 ppm2 7.525 CV 1 ASSI { 1393} (( segid " " and resid 30 and name HD2 )) (( segid " " and resid 27 and name HN )) 6.000 4.500 0.000 peak 1393 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.475 ppm2 8.064 CV 1 OR { 1393} (( segid " " and resid 30 and name HD3 )) (( segid " " and resid 27 and name HN )) ASSI { 1407} (( segid " " and resid 13 and name HA1 )) ( segid " " and resid 28 and name HB% ) 3.100 1.200 1.200 peak 1407 spectrum 1 weight 0.10000E+01 volume 0.15863E-02 ppm1 3.982 ppm2 1.438 CV 1 ASSI { 1408} (( segid " " and resid 29 and name HB3 )) ( segid " " and resid 28 and name HB% ) 2.800 1.000 1.000 peak 1408 spectrum 1 weight 0.10000E+01 volume 0.31098E-02 ppm1 1.953 ppm2 1.439 CV 1 OR { 1408} (( segid " " and resid 29 and name HB2 )) ( segid " " and resid 28 and name HB% ) ASSI { 1454} (( segid " " and resid 18 and name HG2 )) ( segid " " and resid 41 and name HG2%) 2.900 1.000 1.000 peak 1454 spectrum 1 weight 0.10000E+01 volume 0.24896E-02 ppm1 2.220 ppm2 1.176 CV 1 ASSI { 1455} (( segid " " and resid 39 and name HB3 )) ( segid " " and resid 41 and name HG2%) 6.000 4.500 0.000 peak 1455 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.980 ppm2 1.176 CV 1 ASSI { 1482} (( segid " " and resid 25 and name HB )) ( segid " " and resid 10 and name HG2%) 6.000 4.500 0.000 peak 1482 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.752 ppm2 0.980 CV 1 OR { 1482} (( segid " " and resid 25 and name HB )) ( segid " " and resid 10 and name HG1%) ASSI { 1487} (( segid " " and resid 25 and name HA )) ( segid " " and resid 10 and name HG1%) 6.000 4.500 0.000 peak 1487 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.868 ppm2 0.974 CV 1 OR { 1487} (( segid " " and resid 25 and name HA )) ( segid " " and resid 10 and name HG2%) ASSI { 1520} (( segid " " and resid 23 and name HA1 )) ( segid " " and resid 16 and name HD1%) 2.500 0.800 0.800 peak 1520 spectrum 1 weight 0.10000E+01 volume 0.61878E-02 ppm1 3.881 ppm2 0.796 CV 1 ASSI { 1545} (( segid " " and resid 24 and name HA )) ( segid " " and resid 25 and name HG2%) 3.000 1.100 1.100 peak 1545 spectrum 1 weight 0.10000E+01 volume 0.20655E-02 ppm1 4.251 ppm2 0.611 CV 1 ASSI { 1550} (( segid " " and resid 16 and name HG13)) ( segid " " and resid 16 and name HG2%) 3.500 1.500 1.500 peak 1550 spectrum 1 weight 0.10000E+01 volume 0.77631E-03 ppm1 1.523 ppm2 0.612 CV 1 ASSI { 1551} (( segid " " and resid 16 and name HG12)) ( segid " " and resid 16 and name HG2%) 6.000 4.500 0.000 peak 1551 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.966 ppm2 0.612 CV 1 ASSI { 1562} (( segid " " and resid 39 and name HA )) (( segid " " and resid 40 and name HB3 )) 6.000 4.500 0.000 peak 1562 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.359 ppm2 0.481 CV 1 ASSI { 1566} (( segid " " and resid 31 and name HA )) (( segid " " and resid 40 and name HB3 )) 3.300 1.400 1.400 peak 1566 spectrum 1 weight 0.10000E+01 volume 0.10341E-02 ppm1 4.261 ppm2 0.479 CV 1 ASSI { 1581} (( segid " " and resid 26 and name HD21)) (( segid " " and resid 26 and name HB3 )) 2.400 0.700 0.700 peak 1581 spectrum 1 weight 0.10000E+01 volume 0.71791E-02 ppm1 4.286 ppm2 0.251 CV 1 ASSI { 1582} (( segid " " and resid 25 and name HA )) (( segid " " and resid 26 and name HB3 )) 6.000 4.500 0.000 peak 1582 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.855 ppm2 0.251 CV 1 ASSI { 1583} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 26 and name HB3 )) 3.200 1.300 1.300 peak 1583 spectrum 1 weight 0.10000E+01 volume 0.12570E-02 ppm1 2.360 ppm2 0.251 CV 1 ASSI { 1624} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 35 and name HB3 )) 2.900 1.100 1.100 peak 1624 spectrum 1 weight 0.10000E+01 volume 0.23040E-02 ppm1 2.743 ppm2 1.770 CV 1 OR { 1624} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 35 and name HB2 )) ASSI { 1625} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 35 and name HB3 )) 2.700 0.900 0.900 peak 1625 spectrum 1 weight 0.10000E+01 volume 0.35375E-02 ppm1 2.488 ppm2 1.768 CV 1 OR { 1625} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 35 and name HB2 )) ASSI { 1640} (( segid " " and resid 6 and name HE3 )) (( segid " " and resid 6 and name HB3 )) 3.100 1.200 1.200 peak 1640 spectrum 1 weight 0.10000E+01 volume 0.15388E-02 ppm1 2.968 ppm2 1.639 CV 1 ASSI { 1658} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 35 and name HG2 )) 4.000 2.000 2.000 peak 1658 spectrum 1 weight 0.10000E+01 volume 0.34606E-03 ppm1 2.743 ppm2 1.569 CV 1 ASSI { 1659} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 35 and name HG2 )) 3.500 1.500 1.500 peak 1659 spectrum 1 weight 0.10000E+01 volume 0.75548E-03 ppm1 2.492 ppm2 1.570 CV 1 ASSI { 1664} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 26 and name HB2 )) 3.800 1.800 1.800 peak 1664 spectrum 1 weight 0.10000E+01 volume 0.46307E-03 ppm1 2.361 ppm2 1.541 CV 1 ASSI { 1668} (( segid " " and resid 25 and name HA )) (( segid " " and resid 26 and name HB2 )) 4.200 2.200 1.800 peak 1668 spectrum 1 weight 0.10000E+01 volume 0.25847E-03 ppm1 3.857 ppm2 1.530 CV 1 ASSI { 1747} (( segid " " and resid 24 and name HA )) (( segid " " and resid 25 and name HA )) 6.000 4.500 0.000 peak 1747 spectrum 1 weight 0.10000E+01 volume 0.69234E-35 ppm1 4.235 ppm2 3.856 CV 1 ASSI { 1753} (( segid " " and resid 39 and name HA )) (( segid " " and resid 32 and name HB3 )) 3.100 1.200 1.200 peak 1753 spectrum 1 weight 0.10000E+01 volume 0.14908E-02 ppm1 4.362 ppm2 3.806 CV 1 ASSI { 1769} (( segid " " and resid 39 and name HA )) (( segid " " and resid 32 and name HB2 )) 4.800 2.900 1.200 peak 1769 spectrum 1 weight 0.10000E+01 volume 0.10954E-03 ppm1 4.362 ppm2 3.622 CV 1 ASSI { 1811} (( segid " " and resid 26 and name HD21)) (( segid " " and resid 33 and name HB3 )) 3.800 1.800 1.800 peak 1811 spectrum 1 weight 0.10000E+01 volume 0.47620E-03 ppm1 4.280 ppm2 3.115 CV 1 ASSI { 1820} (( segid " " and resid 18 and name HA )) (( segid " " and resid 17 and name HB2 )) 6.000 4.500 0.000 peak 1820 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.503 ppm2 3.007 CV 1 ASSI { 1822} (( segid " " and resid 23 and name HA1 )) (( segid " " and resid 17 and name HB2 )) 2.900 1.100 1.100 peak 1822 spectrum 1 weight 0.10000E+01 volume 0.23357E-02 ppm1 3.881 ppm2 3.007 CV 1 ASSI { 1836} (( segid " " and resid 18 and name HD3 )) (( segid " " and resid 17 and name HB3 )) 6.000 4.500 0.000 peak 1836 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.159 ppm2 2.849 CV 1 ASSI { 1838} (( segid " " and resid 23 and name HA1 )) (( segid " " and resid 17 and name HB3 )) 2.800 1.000 1.000 peak 1838 spectrum 1 weight 0.10000E+01 volume 0.27431E-02 ppm1 3.881 ppm2 2.849 CV 1 ASSI { 1854} (( segid " " and resid 11 and name HB2 )) (( segid " " and resid 12 and name HB2 )) 6.000 4.500 0.000 peak 1854 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.897 ppm2 2.681 CV 1 ASSI { 1859} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HB2 )) 3.500 1.600 1.600 peak 1859 spectrum 1 weight 0.10000E+01 volume 0.72199E-03 ppm1 4.846 ppm2 2.533 CV 1 ASSI { 1900} (( segid " " and resid 38 and name HA )) (( segid " " and resid 38 and name HB3 )) 6.000 4.500 0.000 peak 1900 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.242 ppm2 2.115 CV 1 ASSI { 2052} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 22 and name HB2 )) 3.600 1.600 1.600 peak 2052 spectrum 1 weight 0.10000E+01 volume 0.63372E-03 ppm1 2.841 ppm2 2.621 CV 1 ASSI { 2064} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 19 and name HB2 )) 6.000 4.500 0.000 peak 2064 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.019 ppm2 2.488 CV 1 ASSI { 2104} (( segid " " and resid 39 and name HG3 )) (( segid " " and resid 39 and name HB2 )) 6.000 4.500 0.000 peak 2104 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.387 ppm2 2.076 CV 1 ASSI { 2123} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 30 and name HG3 )) 3.600 1.600 1.600 peak 2123 spectrum 1 weight 0.10000E+01 volume 0.69958E-03 ppm1 2.917 ppm2 1.924 CV 1 ASSI { 2162} (( segid " " and resid 23 and name HA1 )) (( segid " " and resid 24 and name HN )) 2.500 0.800 0.800 peak 2162 spectrum 1 weight 0.10000E+01 volume 0.58596E-02 ppm1 3.888 ppm2 8.316 CV 1 ASSI { 2163} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HG3 )) 6.000 4.500 0.000 peak 2163 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.654 ppm2 1.337 CV 1 ASSI { 2164} (( segid " " and resid 15 and name HA )) (( segid " " and resid 16 and name HB )) 4.000 2.000 2.000 peak 2164 spectrum 1 weight 0.10000E+01 volume 0.33429E-03 ppm1 5.173 ppm2 1.632 CV 1 ASSI { 2165} (( segid " " and resid 15 and name HA )) (( segid " " and resid 16 and name HG13)) 6.000 4.500 0.000 peak 2165 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 5.173 ppm2 1.518 CV 1 ASSI { 2169} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 26 and name HD22)) 2.900 1.100 1.100 peak 2169 spectrum 1 weight 0.10000E+01 volume 0.22015E-02 ppm1 3.115 ppm2 6.800 CV 1 ASSI { 2170} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 26 and name HD22)) 3.700 1.700 1.700 peak 2170 spectrum 1 weight 0.10000E+01 volume 0.55564E-03 ppm1 3.415 ppm2 6.800 CV 1 ASSI { 2172} (( segid " " and resid 15 and name HZ3 )) (( segid " " and resid 26 and name HD22)) 3.300 1.300 1.300 peak 2172 spectrum 1 weight 0.10000E+01 volume 0.11948E-02 ppm1 7.072 ppm2 6.801 CV 1 ASSI { 2175} (( segid " " and resid 36 and name HN )) (( segid " " and resid 38 and name HN )) 3.500 1.500 1.500 peak 2175 spectrum 1 weight 0.10000E+01 volume 0.83945E-03 ppm1 8.165 ppm2 8.882 CV 1 ASSI { 2176} (( segid " " and resid 37 and name HN )) (( segid " " and resid 38 and name HN )) 2.600 0.800 0.800 peak 2176 spectrum 1 weight 0.10000E+01 volume 0.48095E-02 ppm1 7.947 ppm2 8.883 CV 1 ASSI { 2177} (( segid " " and resid 29 and name HN )) (( segid " " and resid 28 and name HN )) 3.000 1.100 1.100 peak 2177 spectrum 1 weight 0.10000E+01 volume 0.20958E-02 ppm1 7.528 ppm2 8.794 CV 1 ASSI { 2186} (( segid " " and resid 17 and name HA )) (( segid " " and resid 18 and name HG2 )) 3.500 1.500 1.500 peak 2186 spectrum 1 weight 0.10000E+01 volume 0.82700E-03 ppm1 4.600 ppm2 2.232 CV 1 ASSI { 2187} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 15 and name HH2 )) 6.000 4.500 0.000 peak 2187 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.418 ppm2 6.912 CV 1 ASSI { 2202} (( segid " " and resid 34 and name HA )) (( segid " " and resid 35 and name HN )) 6.000 4.500 0.000 peak 2202 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.397 ppm2 8.954 CV 1 ASSI { 2206} (( segid " " and resid 15 and name HD1 )) (( segid " " and resid 15 and name HE1 )) 2.200 0.600 0.600 peak 2206 spectrum 1 weight 0.10000E+01 volume 0.11642E-01 ppm1 7.178 ppm2 9.666 CV 1 ASSI { 2212} (( segid " " and resid 40 and name HA )) (( segid " " and resid 33 and name HN )) 6.000 4.500 0.000 peak 2212 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.403 ppm2 9.281 CV 1 ASSI { 2219} ( segid " " and resid 28 and name HB% ) (( segid " " and resid 30 and name HN )) 6.000 4.500 0.000 peak 2219 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.438 ppm2 8.387 CV 1 ASSI { 2223} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 21 and name HN )) 6.000 4.500 0.000 peak 2223 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.388 ppm2 8.420 CV 1 ASSI { 2226} (( segid " " and resid 18 and name HA )) (( segid " " and resid 15 and name HH2 )) 6.000 4.500 0.000 peak 2226 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.502 ppm2 6.915 CV 1 OR { 2226} (( segid " " and resid 26 and name HA )) (( segid " " and resid 15 and name HH2 )) ASSI { 2227} (( segid " " and resid 24 and name HD21)) (( segid " " and resid 26 and name HD22)) 2.900 1.000 1.000 peak 2227 spectrum 1 weight 0.10000E+01 volume 0.25915E-02 ppm1 7.263 ppm2 6.798 CV 1 ASSI { 2229} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 32 and name HN )) 6.000 4.500 0.000 peak 2229 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.348 ppm2 7.860 CV 1 ASSI { 2230} ( segid " " and resid 28 and name HB% ) (( segid " " and resid 14 and name HN )) 3.400 1.400 1.400 peak 2230 spectrum 1 weight 0.10000E+01 volume 0.91618E-03 ppm1 1.439 ppm2 7.979 CV 1 ASSI { 2237} (( segid " " and resid 14 and name HN )) (( segid " " and resid 13 and name HN )) 6.000 4.500 0.000 peak 2237 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.978 ppm2 8.392 CV 1 ASSI { 2238} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 15 and name HE1 )) 2.800 0.900 0.900 peak 2238 spectrum 1 weight 0.10000E+01 volume 0.32614E-02 ppm1 2.415 ppm2 9.668 CV 1 ASSI { 2241} ( segid " " and resid 27 and name HD% ) (( segid " " and resid 28 and name HN )) 2.800 1.000 1.000 peak 2241 spectrum 1 weight 0.10000E+01 volume 0.30328E-02 ppm1 7.405 ppm2 8.794 CV 1 ASSI { 2242} (( segid " " and resid 24 and name HA )) ( segid " " and resid 25 and name HG1%) 3.000 1.100 1.100 peak 2242 spectrum 1 weight 0.10000E+01 volume 0.18878E-02 ppm1 4.252 ppm2 0.825 CV 1 ASSI { 2243} (( segid " " and resid 37 and name HN )) (( segid " " and resid 33 and name HN )) 6.000 4.500 0.000 peak 2243 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.955 ppm2 9.281 CV 1 ASSI { 2244} (( segid " " and resid 40 and name HN )) (( segid " " and resid 33 and name HN )) 6.000 4.500 0.000 peak 2244 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.905 ppm2 9.281 CV 1 ASSI { 2245} (( segid " " and resid 32 and name HN )) (( segid " " and resid 33 and name HN )) 6.000 4.500 0.000 peak 2245 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.862 ppm2 9.281 CV 1 ASSI { 2246} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HG13)) 2.900 1.100 1.100 peak 2246 spectrum 1 weight 0.10000E+01 volume 0.21954E-02 ppm1 4.261 ppm2 1.537 CV 1 OR { 2246} (( segid " " and resid 24 and name HA )) (( segid " " and resid 35 and name HG3 )) OR { 2246} (( segid " " and resid 28 and name HA )) (( segid " " and resid 26 and name HB2 )) ASSI { 2247} (( segid " " and resid 16 and name HG13)) (( segid " " and resid 16 and name HN )) 6.000 4.500 0.000 peak 2247 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.518 ppm2 8.782 CV 1 ASSI { 2248} (( segid " " and resid 31 and name HA )) (( segid " " and resid 40 and name HB2 )) 2.700 0.900 0.900 peak 2248 spectrum 1 weight 0.10000E+01 volume 0.40490E-02 ppm1 4.252 ppm2 0.975 CV 1 OR { 2248} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HG12)) ASSI { 2253} (( segid " " and resid 16 and name HG12)) ( segid " " and resid 16 and name HD1%) 1.900 0.500 0.500 peak 2253 spectrum 1 weight 0.10000E+01 volume 0.29287E-01 ppm1 0.975 ppm2 0.802 CV 1 ASSI { 2258} (( segid " " and resid 5 and name HB )) (( segid " " and resid 5 and name HN )) 6.000 4.500 0.000 peak 2258 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.252 ppm2 8.209 CV 1 ASSI { 2264} (( segid " " and resid 31 and name HA )) (( segid " " and resid 31 and name HN )) 6.000 4.500 0.000 peak 2264 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.258 ppm2 8.889 CV 1 ASSI { 2265} (( segid " " and resid 28 and name HA )) ( segid " " and resid 28 and name HB% ) 2.200 0.600 0.600 peak 2265 spectrum 1 weight 0.10000E+01 volume 0.14374E-01 ppm1 4.244 ppm2 1.438 CV 1 ASSI { 2266} (( segid " " and resid 41 and name HB )) (( segid " " and resid 42 and name HN )) 6.000 4.500 0.000 peak 2266 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.210 ppm2 8.132 CV 1 ASSI { 2268} ( segid " " and resid 41 and name HG2%) (( segid " " and resid 42 and name HN )) 6.000 4.500 0.000 peak 2268 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.172 ppm2 8.133 CV 1 ASSI { 2269} (( segid " " and resid 42 and name HA )) (( segid " " and resid 43 and name HN )) 6.000 4.500 0.000 peak 2269 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.352 ppm2 8.209 CV 1 ASSI { 2270} (( segid " " and resid 42 and name HB )) (( segid " " and resid 43 and name HN )) 6.000 4.500 0.000 peak 2270 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.222 ppm2 8.208 CV 1 ASSI { 2271} (( segid " " and resid 40 and name HB3 )) (( segid " " and resid 40 and name HN )) 2.300 0.600 0.600 peak 2271 spectrum 1 weight 0.10000E+01 volume 0.10705E-01 ppm1 0.480 ppm2 7.903 CV 1 ASSI { 2282} (( segid " " and resid 40 and name HN )) (( segid " " and resid 15 and name HH2 )) 4.700 2.800 1.300 peak 2282 spectrum 1 weight 0.10000E+01 volume 0.12946E-03 ppm1 7.895 ppm2 6.914 CV 1 ASSI { 2284} ( segid " " and resid 10 and name HG2%) ( segid " " and resid 8 and name HD% ) 6.000 4.500 0.000 peak 2284 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.981 ppm2 7.200 CV 1 OR { 2284} ( segid " " and resid 10 and name HG1%) ( segid " " and resid 8 and name HD% ) ASSI { 2285} (( segid " " and resid 30 and name HN )) (( segid " " and resid 15 and name HE1 )) 3.000 1.200 1.200 peak 2285 spectrum 1 weight 0.10000E+01 volume 0.17719E-02 ppm1 8.391 ppm2 9.666 CV 1 ASSI { 2286} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 15 and name HE1 )) 2.900 1.000 1.000 peak 2286 spectrum 1 weight 0.10000E+01 volume 0.26141E-02 ppm1 1.537 ppm2 9.666 CV 1 ASSI { 2287} (( segid " " and resid 28 and name HA )) (( segid " " and resid 15 and name HE1 )) 3.000 1.100 1.100 peak 2287 spectrum 1 weight 0.10000E+01 volume 0.18862E-02 ppm1 4.239 ppm2 9.665 CV 1 ASSI { 2289} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HE3 )) 2.900 1.100 1.100 peak 2289 spectrum 1 weight 0.10000E+01 volume 0.22769E-02 ppm1 3.308 ppm2 7.437 CV 1 ASSI { 2290} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HE3 )) 2.800 1.000 1.000 peak 2290 spectrum 1 weight 0.10000E+01 volume 0.29061E-02 ppm1 3.106 ppm2 7.438 CV 1 ASSI { 2291} (( segid " " and resid 27 and name HB3 )) ( segid " " and resid 27 and name HD% ) 2.600 0.800 0.800 peak 2291 spectrum 1 weight 0.10000E+01 volume 0.50132E-02 ppm1 2.914 ppm2 7.390 CV 1 ASSI { 2292} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 15 and name HE3 )) 6.000 4.500 0.000 peak 2292 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.003 ppm2 7.433 CV 1 ASSI { 2293} (( segid " " and resid 18 and name HD3 )) (( segid " " and resid 15 and name HE3 )) 2.900 1.000 1.000 peak 2293 spectrum 1 weight 0.10000E+01 volume 0.24873E-02 ppm1 4.148 ppm2 7.438 CV 1 ASSI { 2295} (( segid " " and resid 4 and name HA )) (( segid " " and resid 5 and name HN )) 6.000 4.500 0.000 peak 2295 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.536 ppm2 8.208 CV 1 ASSI { 2296} (( segid " " and resid 18 and name HA )) (( segid " " and resid 19 and name HN )) 2.700 0.900 0.900 peak 2296 spectrum 1 weight 0.10000E+01 volume 0.37073E-02 ppm1 4.500 ppm2 8.367 CV 1 ASSI { 2297} (( segid " " and resid 28 and name HA )) (( segid " " and resid 15 and name HD1 )) 2.400 0.700 0.700 peak 2297 spectrum 1 weight 0.10000E+01 volume 0.70682E-02 ppm1 4.233 ppm2 7.192 CV 1 ASSI { 2298} (( segid " " and resid 18 and name HD3 )) (( segid " " and resid 15 and name HZ3 )) 2.500 0.800 0.800 peak 2298 spectrum 1 weight 0.10000E+01 volume 0.65816E-02 ppm1 4.144 ppm2 7.073 CV 1 ASSI { 2299} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 15 and name HD1 )) 4.100 2.200 1.900 peak 2299 spectrum 1 weight 0.10000E+01 volume 0.27929E-03 ppm1 2.577 ppm2 7.191 CV 1 ASSI { 2300} (( segid " " and resid 40 and name HB3 )) (( segid " " and resid 15 and name HZ2 )) 2.900 1.100 1.100 peak 2300 spectrum 1 weight 0.10000E+01 volume 0.23312E-02 ppm1 0.478 ppm2 6.733 CV 1 ASSI { 2301} ( segid " " and resid 16 and name HG2%) (( segid " " and resid 15 and name HD1 )) 4.000 2.000 2.000 peak 2301 spectrum 1 weight 0.10000E+01 volume 0.36529E-03 ppm1 0.615 ppm2 7.201 CV 1 OR { 2301} ( segid " " and resid 16 and name HG2%) ( segid " " and resid 8 and name HD% ) OR { 2301} ( segid " " and resid 25 and name HG2%) ( segid " " and resid 8 and name HD% ) ASSI { 2302} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HG2 )) 6.000 4.500 0.000 peak 2302 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.653 ppm2 1.388 CV 1 ASSI { 2303} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 26 and name HD22)) 3.900 1.900 1.900 peak 2303 spectrum 1 weight 0.10000E+01 volume 0.39404E-03 ppm1 3.007 ppm2 6.799 CV 1 ASSI { 2304} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HB3 )) 3.000 1.200 1.200 peak 2304 spectrum 1 weight 0.10000E+01 volume 0.18224E-02 ppm1 4.846 ppm2 2.575 CV 1 ASSI { 2306} ( segid " " and resid 25 and name HG1%) ( segid " " and resid 25 and name HG2%) 6.000 4.500 0.000 peak 2306 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.819 ppm2 0.611 CV 1 ASSI { 2307} (( segid " " and resid 38 and name HD2 )) (( segid " " and resid 38 and name HG2 )) 6.000 4.500 0.000 peak 2307 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.303 ppm2 1.767 CV 1 OR { 2307} (( segid " " and resid 38 and name HD2 )) (( segid " " and resid 38 and name HG3 )) ASSI { 2308} (( segid " " and resid 40 and name HA )) (( segid " " and resid 15 and name HE3 )) 3.900 1.900 1.900 peak 2308 spectrum 1 weight 0.10000E+01 volume 0.38068E-03 ppm1 3.395 ppm2 7.438 CV 1 OR { 2308} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 27 and name HZ )) ASSI { 2309} (( segid " " and resid 27 and name HB2 )) ( segid " " and resid 27 and name HD% ) 2.800 1.000 1.000 peak 2309 spectrum 1 weight 0.10000E+01 volume 0.29332E-02 ppm1 3.412 ppm2 7.391 CV 1 ASSI { 2310} (( segid " " and resid 40 and name HE3 )) (( segid " " and resid 15 and name HD1 )) 3.500 1.500 1.500 peak 2310 spectrum 1 weight 0.10000E+01 volume 0.75141E-03 ppm1 2.169 ppm2 7.191 CV 1 OR { 2310} (( segid " " and resid 40 and name HE2 )) (( segid " " and resid 15 and name HD1 )) ASSI { 2311} (( segid " " and resid 40 and name HD2 )) (( segid " " and resid 40 and name HG3 )) 6.000 4.500 0.000 peak 2311 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.748 ppm2 -0.134 CV 1 ASSI { 2312} (( segid " " and resid 40 and name HG2 )) (( segid " " and resid 40 and name HG3 )) 6.000 4.500 0.000 peak 2312 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.665 ppm2 -0.134 CV 1 ASSI { 2313} (( segid " " and resid 40 and name HB3 )) (( segid " " and resid 40 and name HG3 )) 6.000 4.500 0.000 peak 2313 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.478 ppm2 -0.134 CV 1 ASSI { 2314} (( segid " " and resid 40 and name HD2 )) (( segid " " and resid 40 and name HB3 )) 6.000 4.500 0.000 peak 2314 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.747 ppm2 0.489 CV 1 ASSI { 2315} (( segid " " and resid 40 and name HG2 )) (( segid " " and resid 40 and name HB3 )) 6.000 4.500 0.000 peak 2315 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.666 ppm2 0.491 CV 1 ASSI { 2316} (( segid " " and resid 40 and name HE3 )) (( segid " " and resid 40 and name HB3 )) 6.000 4.500 0.000 peak 2316 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.185 ppm2 0.491 CV 1 OR { 2316} (( segid " " and resid 40 and name HE2 )) (( segid " " and resid 40 and name HB3 )) ASSI { 2317} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HB3 )) 6.000 4.500 0.000 peak 2317 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.265 ppm2 1.653 CV 1 ASSI { 2320} (( segid " " and resid 9 and name HB2 )) (( segid " " and resid 9 and name HN )) 6.000 4.500 0.000 peak 2320 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.783 ppm2 8.436 CV 1 ASSI { 2321} (( segid " " and resid 9 and name HB2 )) (( segid " " and resid 10 and name HN )) 6.000 4.500 0.000 peak 2321 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.783 ppm2 8.292 CV 1 ASSI { 2322} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HG2 )) 6.000 4.500 0.000 peak 2322 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.380 ppm2 1.753 CV 1 ASSI { 2323} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HB2 )) 6.000 4.500 0.000 peak 2323 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.380 ppm2 1.779 CV 1 ASSI { 2324} (( segid " " and resid 9 and name HB2 )) (( segid " " and resid 9 and name HG3 )) 6.000 4.500 0.000 peak 2324 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.783 ppm2 1.538 CV 1 ASSI { 2325} (( segid " " and resid 9 and name HG2 )) (( segid " " and resid 9 and name HG3 )) 6.000 4.500 0.000 peak 2325 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.752 ppm2 1.538 CV 1 ASSI { 2326} (( segid " " and resid 9 and name HB3 )) (( segid " " and resid 9 and name HG3 )) 6.000 4.500 0.000 peak 2326 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.707 ppm2 1.538 CV 1 ASSI { 2327} (( segid " " and resid 16 and name HG13)) ( segid " " and resid 16 and name HD1%) 6.000 4.500 0.000 peak 2327 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.517 ppm2 0.800 CV 1 ASSI { 2329} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HG3 )) 6.000 4.500 0.000 peak 2329 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.889 ppm2 1.572 CV 1 OR { 2329} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HG2 )) OR { 2329} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HG3 )) ASSI { 2330} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HG3 )) 6.000 4.500 0.000 peak 2330 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.749 ppm2 1.572 CV 1 OR { 2330} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HG2 )) OR { 2330} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HG3 )) ASSI { 2331} (( segid " " and resid 21 and name HE2 )) (( segid " " and resid 21 and name HD3 )) 6.000 4.500 0.000 peak 2331 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.014 ppm2 1.712 CV 1 OR { 2331} (( segid " " and resid 21 and name HE3 )) (( segid " " and resid 21 and name HD2 )) OR { 2331} (( segid " " and resid 21 and name HE3 )) (( segid " " and resid 21 and name HD3 )) ASSI { 2333} (( segid " " and resid 21 and name HD2 )) (( segid " " and resid 21 and name HG2 )) 6.000 4.500 0.000 peak 2333 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.707 ppm2 1.447 CV 1 OR { 2333} (( segid " " and resid 21 and name HD3 )) (( segid " " and resid 21 and name HG3 )) OR { 2333} (( segid " " and resid 21 and name HD3 )) (( segid " " and resid 21 and name HG2 )) ASSI { 2335} (( segid " " and resid 21 and name HD3 )) (( segid " " and resid 21 and name HN )) 6.000 4.500 0.000 peak 2335 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.711 ppm2 8.418 CV 1 OR { 2335} (( segid " " and resid 21 and name HD2 )) (( segid " " and resid 21 and name HN )) ASSI { 2336} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HG3 )) 6.000 4.500 0.000 peak 2336 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.359 ppm2 1.922 CV 1 ASSI { 2337} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HG3 )) 6.000 4.500 0.000 peak 2337 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.417 ppm2 1.923 CV 1 ASSI { 2339} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HB3 )) 6.000 4.500 0.000 peak 2339 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.694 ppm2 2.419 CV 1 ASSI { 2342} (( segid " " and resid 35 and name HG2 )) (( segid " " and resid 35 and name HN )) 6.000 4.500 0.000 peak 2342 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.572 ppm2 8.954 CV 1 ASSI { 2343} (( segid " " and resid 35 and name HG2 )) (( segid " " and resid 36 and name HN )) 3.400 1.400 1.400 peak 2343 spectrum 1 weight 0.10000E+01 volume 0.93360E-03 ppm1 1.572 ppm2 8.171 CV 1 ASSI { 2344} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 35 and name HG3 )) 6.000 4.500 0.000 peak 2344 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.761 ppm2 1.514 CV 1 OR { 2344} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 35 and name HG3 )) ASSI { 2345} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 35 and name HG2 )) 6.000 4.500 0.000 peak 2345 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.761 ppm2 1.570 CV 1 OR { 2345} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 35 and name HG2 )) ASSI { 2346} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 35 and name HG3 )) 4.300 2.300 1.700 peak 2346 spectrum 1 weight 0.10000E+01 volume 0.24104E-03 ppm1 2.743 ppm2 1.518 CV 1 ASSI { 2347} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 35 and name HG3 )) 4.400 2.500 1.600 peak 2347 spectrum 1 weight 0.10000E+01 volume 0.18853E-03 ppm1 2.492 ppm2 1.519 CV 1 ASSI { 2348} (( segid " " and resid 35 and name HD2 )) (( segid " " and resid 35 and name HG3 )) 6.000 4.500 0.000 peak 2348 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.259 ppm2 1.519 CV 1 ASSI { 2349} (( segid " " and resid 35 and name HD3 )) (( segid " " and resid 35 and name HG3 )) 6.000 4.500 0.000 peak 2349 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.347 ppm2 1.519 CV 1 ASSI { 2350} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HG3 )) 2.900 1.000 1.000 peak 2350 spectrum 1 weight 0.10000E+01 volume 0.24964E-02 ppm1 4.403 ppm2 1.519 CV 1 ASSI { 2351} (( segid " " and resid 38 and name HD2 )) (( segid " " and resid 38 and name HN )) 6.000 4.500 0.000 peak 2351 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.303 ppm2 8.886 CV 1 ASSI { 2352} (( segid " " and resid 38 and name HD3 )) (( segid " " and resid 38 and name HN )) 6.000 4.500 0.000 peak 2352 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.348 ppm2 8.886 CV 1 ASSI { 2353} (( segid " " and resid 38 and name HG3 )) (( segid " " and resid 39 and name HN )) 6.000 4.500 0.000 peak 2353 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.770 ppm2 8.908 CV 1 OR { 2353} (( segid " " and resid 38 and name HG2 )) (( segid " " and resid 39 and name HN )) ASSI { 2355} (( segid " " and resid 38 and name HD2 )) (( segid " " and resid 38 and name HB3 )) 6.000 4.500 0.000 peak 2355 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.303 ppm2 2.118 CV 1 ASSI { 2356} (( segid " " and resid 38 and name HD3 )) (( segid " " and resid 38 and name HB3 )) 6.000 4.500 0.000 peak 2356 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.348 ppm2 2.117 CV 1 ASSI { 2357} (( segid " " and resid 38 and name HD3 )) (( segid " " and resid 38 and name HG3 )) 6.000 4.500 0.000 peak 2357 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.352 ppm2 1.767 CV 1 OR { 2357} (( segid " " and resid 38 and name HD3 )) (( segid " " and resid 38 and name HG2 )) ASSI { 2358} (( segid " " and resid 45 and name HA )) (( segid " " and resid 45 and name HN )) 4.000 2.000 2.000 peak 2358 spectrum 1 weight 0.10000E+01 volume 0.32840E-03 ppm1 4.087 ppm2 7.756 CV 1 ASSI { 2359} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HB3 )) 6.000 4.500 0.000 peak 2359 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.366 ppm2 1.913 CV 1 ASSI { 2360} (( segid " " and resid 44 and name HD3 )) (( segid " " and resid 44 and name HB2 )) 6.000 4.500 0.000 peak 2360 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.632 ppm2 2.267 CV 1 OR { 2360} (( segid " " and resid 44 and name HD2 )) (( segid " " and resid 44 and name HB2 )) ASSI { 2361} (( segid " " and resid 44 and name HD3 )) (( segid " " and resid 44 and name HG3 )) 6.000 4.500 0.000 peak 2361 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.632 ppm2 2.030 CV 1 OR { 2361} (( segid " " and resid 44 and name HD2 )) (( segid " " and resid 44 and name HG2 )) OR { 2361} (( segid " " and resid 44 and name HD3 )) (( segid " " and resid 44 and name HG2 )) ASSI { 2362} (( segid " " and resid 39 and name HG3 )) (( segid " " and resid 39 and name HN )) 3.100 1.200 1.200 peak 2362 spectrum 1 weight 0.10000E+01 volume 0.15875E-02 ppm1 2.389 ppm2 8.907 CV 1 ASSI { 2363} (( segid " " and resid 39 and name HA )) (( segid " " and resid 39 and name HG3 )) 3.800 1.800 1.800 peak 2363 spectrum 1 weight 0.10000E+01 volume 0.44044E-03 ppm1 4.359 ppm2 2.388 CV 1 ASSI { 2364} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 15 and name HD1 )) 4.400 2.400 1.600 peak 2364 spectrum 1 weight 0.10000E+01 volume 0.18989E-03 ppm1 2.577 ppm2 7.200 CV 1 ASSI { 2365} (( segid " " and resid 40 and name HD3 )) (( segid " " and resid 15 and name HE1 )) 3.400 1.400 1.400 peak 2365 spectrum 1 weight 0.10000E+01 volume 0.91912E-03 ppm1 0.473 ppm2 9.668 CV 1 OR { 2365} (( segid " " and resid 40 and name HB3 )) (( segid " " and resid 15 and name HE1 )) ASSI { 2366} ( segid " " and resid 16 and name HG2%) (( segid " " and resid 15 and name HN )) 3.400 1.500 1.500 peak 2366 spectrum 1 weight 0.10000E+01 volume 0.89128E-03 ppm1 0.613 ppm2 8.810 CV 1 ASSI { 2367} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 15 and name HN )) 3.500 1.500 1.500 peak 2367 spectrum 1 weight 0.10000E+01 volume 0.81433E-03 ppm1 0.257 ppm2 8.810 CV 1 OR { 2367} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 28 and name HN )) ASSI { 2375} (( segid " " and resid 23 and name HA1 )) (( segid " " and resid 23 and name HN )) 2.400 0.700 0.700 peak 2375 spectrum 1 weight 0.10000E+01 volume 0.68713E-02 ppm1 3.892 ppm2 7.757 CV 1 OR { 2375} (( segid " " and resid 23 and name HA2 )) (( segid " " and resid 23 and name HN )) ASSI { 2376} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 23 and name HN )) 2.200 0.600 0.600 peak 2376 spectrum 1 weight 0.10000E+01 volume 0.14383E-01 ppm1 3.395 ppm2 7.756 CV 1 ASSI { 2377} (( segid " " and resid 22 and name HA )) (( segid " " and resid 23 and name HN )) 3.500 1.500 1.500 peak 2377 spectrum 1 weight 0.10000E+01 volume 0.75548E-03 ppm1 4.405 ppm2 7.756 CV 1 ASSI { 2378} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 25 and name HN )) 4.000 2.000 2.000 peak 2378 spectrum 1 weight 0.10000E+01 volume 0.36031E-03 ppm1 2.491 ppm2 7.756 CV 1 OR { 2378} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 23 and name HN )) ASSI { 2379} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 25 and name HN )) 4.300 2.300 1.700 peak 2379 spectrum 1 weight 0.10000E+01 volume 0.22814E-03 ppm1 2.743 ppm2 7.756 CV 1 OR { 2379} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 23 and name HN )) ASSI { 2380} (( segid " " and resid 14 and name HB3 )) ( segid " " and resid 16 and name HG2%) 3.200 1.300 1.300 peak 2380 spectrum 1 weight 0.10000E+01 volume 0.13098E-02 ppm1 2.589 ppm2 0.609 CV 1 OR { 2380} (( segid " " and resid 34 and name HB3 )) ( segid " " and resid 25 and name HG2%) OR { 2380} (( segid " " and resid 34 and name HB2 )) ( segid " " and resid 25 and name HG2%) ASSI { 2381} (( segid " " and resid 14 and name HB2 )) ( segid " " and resid 16 and name HG2%) 3.800 1.800 1.800 peak 2381 spectrum 1 weight 0.10000E+01 volume 0.45266E-03 ppm1 2.533 ppm2 0.608 CV 1 ASSI { 2382} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 26 and name HD22)) 3.200 1.300 1.300 peak 2382 spectrum 1 weight 0.10000E+01 volume 0.12201E-02 ppm1 2.742 ppm2 6.800 CV 1 ASSI { 2383} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 26 and name HD22)) 4.000 2.000 2.000 peak 2383 spectrum 1 weight 0.10000E+01 volume 0.34176E-03 ppm1 2.847 ppm2 6.800 CV 1 ASSI { 2384} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HD22)) 2.500 0.800 0.800 peak 2384 spectrum 1 weight 0.10000E+01 volume 0.62467E-02 ppm1 2.743 ppm2 6.685 CV 1 ASSI { 2385} (( segid " " and resid 17 and name HA )) (( segid " " and resid 18 and name HD3 )) 3.200 1.300 1.300 peak 2385 spectrum 1 weight 0.10000E+01 volume 0.13473E-02 ppm1 4.594 ppm2 4.147 CV 1 ASSI { 2386} (( segid " " and resid 18 and name HD3 )) (( segid " " and resid 17 and name HB2 )) 6.000 4.500 0.000 peak 2386 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.144 ppm2 3.007 CV 1 ASSI { 2387} (( segid " " and resid 18 and name HD2 )) (( segid " " and resid 19 and name HN )) 6.000 4.500 0.000 peak 2387 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.258 ppm2 8.368 CV 1 ASSI { 2388} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HG3 )) 2.400 0.700 0.700 peak 2388 spectrum 1 weight 0.10000E+01 volume 0.81252E-02 ppm1 4.498 ppm2 2.085 CV 1 ASSI { 2390} (( segid " " and resid 18 and name HD3 )) (( segid " " and resid 18 and name HG3 )) 6.000 4.500 0.000 peak 2390 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.147 ppm2 2.086 CV 1 ASSI { 2391} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HG3 )) 6.000 4.500 0.000 peak 2391 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.366 ppm2 2.086 CV 1 ASSI { 2392} (( segid " " and resid 18 and name HG3 )) (( segid " " and resid 19 and name HN )) 4.100 2.100 1.900 peak 2392 spectrum 1 weight 0.10000E+01 volume 0.32207E-03 ppm1 2.087 ppm2 8.368 CV 1 ASSI { 2393} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 19 and name HN )) 2.900 1.100 1.100 peak 2393 spectrum 1 weight 0.10000E+01 volume 0.23923E-02 ppm1 1.916 ppm2 8.368 CV 1 ASSI { 2394} (( segid " " and resid 25 and name HB )) (( segid " " and resid 25 and name HN )) 2.800 1.000 1.000 peak 2394 spectrum 1 weight 0.10000E+01 volume 0.27069E-02 ppm1 1.765 ppm2 7.775 CV 1 ASSI { 2395} (( segid " " and resid 14 and name HA )) (( segid " " and resid 15 and name HN )) 2.600 0.900 0.900 peak 2395 spectrum 1 weight 0.10000E+01 volume 0.42527E-02 ppm1 4.845 ppm2 8.809 CV 1 ASSI { 2396} (( segid " " and resid 27 and name HA )) (( segid " " and resid 28 and name HN )) 2.800 1.000 1.000 peak 2396 spectrum 1 weight 0.10000E+01 volume 0.28947E-02 ppm1 4.754 ppm2 8.795 CV 1 ASSI { 2397} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 28 and name HN )) 3.600 1.600 1.600 peak 2397 spectrum 1 weight 0.10000E+01 volume 0.64526E-03 ppm1 2.926 ppm2 8.797 CV 1 ASSI { 2398} (( segid " " and resid 37 and name HA2 )) (( segid " " and resid 38 and name HN )) 4.300 2.300 1.700 peak 2398 spectrum 1 weight 0.10000E+01 volume 0.23878E-03 ppm1 4.307 ppm2 8.884 CV 1 ASSI { 2399} (( segid " " and resid 44 and name HD2 )) (( segid " " and resid 44 and name HB3 )) 6.000 4.500 0.000 peak 2399 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.632 ppm2 1.991 CV 1 OR { 2399} (( segid " " and resid 44 and name HD3 )) (( segid " " and resid 44 and name HB3 )) ASSI { 2400} (( segid " " and resid 44 and name HA )) (( segid " " and resid 44 and name HB3 )) 6.000 4.500 0.000 peak 2400 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.463 ppm2 1.992 CV 1 ASSI { 2401} (( segid " " and resid 44 and name HB2 )) (( segid " " and resid 44 and name HB3 )) 6.000 4.500 0.000 peak 2401 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.258 ppm2 1.992 CV 1 ASSI { 2404} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HG13)) 3.900 1.900 1.900 peak 2404 spectrum 1 weight 0.10000E+01 volume 0.38996E-03 ppm1 4.256 ppm2 1.523 CV 1 ASSI { 2405} ( segid " " and resid 16 and name HD1%) (( segid " " and resid 23 and name HN )) 3.100 1.200 1.200 peak 2405 spectrum 1 weight 0.10000E+01 volume 0.17681E-02 ppm1 0.804 ppm2 7.763 CV 1 ASSI { 2406} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HE3 )) 3.300 1.400 1.400 peak 2406 spectrum 1 weight 0.10000E+01 volume 0.10078E-02 ppm1 3.320 ppm2 7.437 CV 1 ASSI { 2407} ( segid " " and resid 25 and name HG1%) (( segid " " and resid 26 and name HN )) 3.100 1.200 1.200 peak 2407 spectrum 1 weight 0.10000E+01 volume 0.14836E-02 ppm1 0.821 ppm2 8.782 CV 1 ASSI { 2409} (( segid " " and resid 14 and name HB2 )) ( segid " " and resid 10 and name HG1%) 3.700 1.700 1.700 peak 2409 spectrum 1 weight 0.10000E+01 volume 0.56695E-03 ppm1 2.535 ppm2 0.977 CV 1 OR { 2409} (( segid " " and resid 14 and name HB2 )) ( segid " " and resid 10 and name HG2%) ASSI { 2410} (( segid " " and resid 14 and name HB3 )) ( segid " " and resid 10 and name HG1%) 4.100 2.100 1.900 peak 2410 spectrum 1 weight 0.10000E+01 volume 0.31030E-03 ppm1 2.589 ppm2 0.977 CV 1 OR { 2410} (( segid " " and resid 14 and name HB3 )) ( segid " " and resid 10 and name HG2%) ASSI { 2411} (( segid " " and resid 16 and name HB )) (( segid " " and resid 17 and name HN )) 3.100 1.200 1.200 peak 2411 spectrum 1 weight 0.10000E+01 volume 0.15540E-02 ppm1 1.636 ppm2 8.795 CV 1 ASSI { 2412} (( segid " " and resid 40 and name HE3 )) (( segid " " and resid 40 and name HD3 )) 6.000 4.500 0.000 peak 2412 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.182 ppm2 0.465 CV 1 OR { 2412} (( segid " " and resid 40 and name HE2 )) (( segid " " and resid 40 and name HD3 )) ASSI { 2413} (( segid " " and resid 40 and name HD2 )) (( segid " " and resid 40 and name HD3 )) 6.000 4.500 0.000 peak 2413 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.750 ppm2 0.463 CV 1 ASSI { 2414} (( segid " " and resid 32 and name HA )) (( segid " " and resid 39 and name HA )) 2.300 0.700 0.700 peak 2414 spectrum 1 weight 0.10000E+01 volume 0.86752E-02 ppm1 5.236 ppm2 4.357 CV 1 ASSI { 2415} (( segid " " and resid 4 and name HB3 )) (( segid " " and resid 4 and name HN )) 6.000 4.500 0.000 peak 2415 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.913 ppm2 8.402 CV 1 ASSI { 2416} (( segid " " and resid 4 and name HB2 )) (( segid " " and resid 4 and name HN )) 6.000 4.500 0.000 peak 2416 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.894 ppm2 8.402 CV 1 ASSI { 2417} ( segid " " and resid 27 and name HD% ) (( segid " " and resid 27 and name HZ )) 6.000 4.500 0.000 peak 2417 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.391 ppm2 7.439 CV 1 ASSI { 2418} (( segid " " and resid 3 and name HB2 )) (( segid " " and resid 3 and name HN )) 6.000 4.500 0.000 peak 2418 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.056 ppm2 8.610 CV 1 ASSI { 2419} (( segid " " and resid 3 and name HB3 )) (( segid " " and resid 3 and name HN )) 6.000 4.500 0.000 peak 2419 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.143 ppm2 8.610 CV 1 ASSI { 2420} (( segid " " and resid 3 and name HG2 )) (( segid " " and resid 3 and name HN )) 6.000 4.500 0.000 peak 2420 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.587 ppm2 8.610 CV 1 ASSI { 2421} (( segid " " and resid 3 and name HG3 )) (( segid " " and resid 3 and name HN )) 6.000 4.500 0.000 peak 2421 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.641 ppm2 8.610 CV 1 ASSI { 2422} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HN )) 6.000 4.500 0.000 peak 2422 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.575 ppm2 8.610 CV 1 ASSI { 2423} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 36 and name HN )) 4.200 2.200 1.800 peak 2423 spectrum 1 weight 0.10000E+01 volume 0.27635E-03 ppm1 3.403 ppm2 8.170 CV 1 ASSI { 2425} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HB2 )) 2.100 0.500 0.500 peak 2425 spectrum 1 weight 0.10000E+01 volume 0.17882E-01 ppm1 3.808 ppm2 3.624 CV 1 ASSI { 2426} (( segid " " and resid 13 and name HA2 )) (( segid " " and resid 13 and name HA1 )) 1.800 0.400 0.400 peak 2426 spectrum 1 weight 0.10000E+01 volume 0.39042E-01 ppm1 4.150 ppm2 3.982 CV 1 ASSI { 2427} (( segid " " and resid 43 and name HA1 )) (( segid " " and resid 43 and name HA2 )) 1.800 0.400 0.400 peak 2427 spectrum 1 weight 0.10000E+01 volume 0.42572E-01 ppm1 4.184 ppm2 4.059 CV 1 ASSI { 2428} (( segid " " and resid 14 and name HA )) (( segid " " and resid 28 and name HA )) 2.400 0.700 0.700 peak 2428 spectrum 1 weight 0.10000E+01 volume 0.77246E-02 ppm1 4.845 ppm2 4.234 CV 1 ASSI { 2429} (( segid " " and resid 41 and name HB )) (( segid " " and resid 41 and name HA )) 2.200 0.600 0.600 peak 2429 spectrum 1 weight 0.10000E+01 volume 0.14191E-01 ppm1 4.223 ppm2 4.365 CV 1 ASSI { 2433} (( segid " " and resid 43 and name HA2 )) (( segid " " and resid 44 and name HD2 )) 2.600 0.900 0.900 peak 2433 spectrum 1 weight 0.10000E+01 volume 0.43455E-02 ppm1 4.066 ppm2 3.632 CV 1 OR { 2433} (( segid " " and resid 43 and name HA2 )) (( segid " " and resid 44 and name HD3 )) ASSI { 2434} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HD3 )) 3.600 1.600 1.600 peak 2434 spectrum 1 weight 0.10000E+01 volume 0.62784E-03 ppm1 4.693 ppm2 3.473 CV 1 OR { 2434} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HD2 )) ASSI { 2435} (( segid " " and resid 45 and name HG12)) ( segid " " and resid 45 and name HD1%) 6.000 4.500 0.000 peak 2435 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.145 ppm2 0.873 CV 1 OR { 2435} (( segid " " and resid 45 and name HG13)) ( segid " " and resid 45 and name HD1%) ASSI { 2436} ( segid " " and resid 45 and name HG2%) (( segid " " and resid 45 and name HG12)) 6.000 4.500 0.000 peak 2436 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.431 ppm2 1.150 CV 1 ASSI { 2438} (( segid " " and resid 14 and name HA )) ( segid " " and resid 28 and name HB% ) 3.300 1.400 1.400 peak 2438 spectrum 1 weight 0.10000E+01 volume 0.10287E-02 ppm1 4.849 ppm2 1.439 CV 1 ASSI { 2439} (( segid " " and resid 30 and name HA )) ( segid " " and resid 31 and name HG2%) 3.800 1.800 1.800 peak 2439 spectrum 1 weight 0.10000E+01 volume 0.50947E-03 ppm1 4.684 ppm2 1.231 CV 1 ASSI { 2441} (( segid " " and resid 40 and name HG3 )) (( segid " " and resid 15 and name HE3 )) 4.800 2.900 1.200 peak 2441 spectrum 1 weight 0.10000E+01 volume 0.11135E-03 ppm1 -0.139 ppm2 7.437 CV 1
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