NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
6442 | 1j2o | 5100 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | ambi |
ASSI { 2} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HN )) 2.600 0.800 0.800 peak 2 spectrum 1 weight 0.10000E+01 volume 0.21363E-02 ppm1 3.554 ppm2 10.054 CV 1 ASSI { 3} (( segid " " and resid 22 and name HA )) ( segid " " and resid 22 and name HD1%) 2.400 2.400 3.600 peak 3 spectrum 1 weight 0.10000E+01 volume 0.31560E-02 ppm1 3.550 ppm2 0.598 CV 1 ASSI { 4} (( segid " " and resid 22 and name HA )) ( segid " " and resid 22 and name HG2%) 2.600 0.800 0.800 peak 4 spectrum 1 weight 0.10000E+01 volume 0.20781E-02 ppm1 3.554 ppm2 0.493 CV 1 ASSI { 9} (( segid " " and resid 34 and name HA )) (( segid " " and resid 34 and name HN )) 2.500 0.800 0.800 peak 9 spectrum 1 weight 0.10000E+01 volume 0.25053E-02 ppm1 4.591 ppm2 9.666 CV 1 ASSI { 10} (( segid " " and resid 51 and name HA )) (( segid " " and resid 51 and name HN )) 2.600 0.800 0.800 peak 10 spectrum 1 weight 0.10000E+01 volume 0.20198E-02 ppm1 3.882 ppm2 9.466 CV 1 ASSI { 12} (( segid " " and resid 51 and name HA )) (( segid " " and resid 51 and name HB2 )) 2.500 0.800 0.800 peak 12 spectrum 1 weight 0.10000E+01 volume 0.25345E-02 ppm1 3.887 ppm2 1.798 CV 1 ASSI { 13} (( segid " " and resid 51 and name HB2 )) (( segid " " and resid 51 and name HN )) 2.400 2.400 3.600 peak 13 spectrum 1 weight 0.10000E+01 volume 0.30103E-02 ppm1 1.789 ppm2 9.463 CV 1 ASSI { 14} (( segid " " and resid 70 and name HA )) (( segid " " and resid 70 and name HN )) 2.600 0.800 0.800 peak 14 spectrum 1 weight 0.10000E+01 volume 0.20684E-02 ppm1 4.506 ppm2 8.542 CV 1 ASSI { 15} (( segid " " and resid 70 and name HG2 )) (( segid " " and resid 70 and name HN )) 2.400 0.700 0.700 peak 15 spectrum 1 weight 0.10000E+01 volume 0.32433E-02 ppm1 2.567 ppm2 8.536 CV 1 ASSI { 16} (( segid " " and resid 70 and name HG3 )) (( segid " " and resid 70 and name HN )) 2.400 0.700 0.700 peak 16 spectrum 1 weight 0.10000E+01 volume 0.34278E-02 ppm1 2.492 ppm2 8.535 CV 1 ASSI { 17} (( segid " " and resid 70 and name HB2 )) (( segid " " and resid 70 and name HN )) 2.400 0.700 0.700 peak 17 spectrum 1 weight 0.10000E+01 volume 0.31074E-02 ppm1 2.093 ppm2 8.539 CV 1 ASSI { 18} (( segid " " and resid 70 and name HB3 )) (( segid " " and resid 70 and name HN )) 2.500 2.500 3.500 peak 18 spectrum 1 weight 0.10000E+01 volume 0.24471E-02 ppm1 2.003 ppm2 8.542 CV 1 ASSI { 19} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HN )) 2.400 0.700 0.700 peak 19 spectrum 1 weight 0.10000E+01 volume 0.34570E-02 ppm1 5.874 ppm2 9.353 CV 1 ASSI { 20} (( segid " " and resid 55 and name HA )) (( segid " " and resid 55 and name HN )) 2.300 0.700 0.700 peak 20 spectrum 1 weight 0.10000E+01 volume 0.40785E-02 ppm1 6.094 ppm2 9.346 CV 1 ASSI { 21} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HN )) 2.400 0.700 0.700 peak 21 spectrum 1 weight 0.10000E+01 volume 0.31560E-02 ppm1 5.568 ppm2 9.302 CV 1 ASSI { 23} (( segid " " and resid 19 and name HA )) (( segid " " and resid 19 and name HN )) 2.400 0.700 0.700 peak 23 spectrum 1 weight 0.10000E+01 volume 0.34570E-02 ppm1 5.667 ppm2 9.140 CV 1 ASSI { 24} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HN )) 2.400 0.700 0.700 peak 24 spectrum 1 weight 0.10000E+01 volume 0.30297E-02 ppm1 5.120 ppm2 9.162 CV 1 ASSI { 25} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HN )) 2.400 0.700 0.700 peak 25 spectrum 1 weight 0.10000E+01 volume 0.28841E-02 ppm1 4.673 ppm2 9.132 CV 1 ASSI { 26} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HN )) 2.500 0.800 0.800 peak 26 spectrum 1 weight 0.10000E+01 volume 0.26024E-02 ppm1 4.673 ppm2 9.067 CV 1 ASSI { 28} ( segid " " and resid 21 and name HB% ) (( segid " " and resid 21 and name HN )) 2.400 0.700 0.700 peak 28 spectrum 1 weight 0.10000E+01 volume 0.35735E-02 ppm1 1.137 ppm2 9.131 CV 1 ASSI { 29} (( segid " " and resid 92 and name HA )) (( segid " " and resid 92 and name HN )) 2.500 0.800 0.800 peak 29 spectrum 1 weight 0.10000E+01 volume 0.23305E-02 ppm1 4.253 ppm2 8.995 CV 1 ASSI { 31} (( segid " " and resid 59 and name HA )) (( segid " " and resid 59 and name HN )) 2.500 0.800 0.800 peak 31 spectrum 1 weight 0.10000E+01 volume 0.23888E-02 ppm1 4.669 ppm2 8.860 CV 1 ASSI { 32} (( segid " " and resid 98 and name HB )) (( segid " " and resid 98 and name HN )) 2.400 2.400 3.600 peak 32 spectrum 1 weight 0.10000E+01 volume 0.29229E-02 ppm1 3.961 ppm2 8.893 CV 1 ASSI { 33} (( segid " " and resid 98 and name HA )) (( segid " " and resid 98 and name HN )) 2.500 0.800 0.800 peak 33 spectrum 1 weight 0.10000E+01 volume 0.26219E-02 ppm1 4.581 ppm2 8.888 CV 1 ASSI { 34} (( segid " " and resid 38 and name HA )) (( segid " " and resid 38 and name HN )) 2.400 0.700 0.700 peak 34 spectrum 1 weight 0.10000E+01 volume 0.29035E-02 ppm1 4.566 ppm2 8.873 CV 1 ASSI { 36} (( segid " " and resid 60 and name HA )) (( segid " " and resid 60 and name HN )) 2.500 0.800 0.800 peak 36 spectrum 1 weight 0.10000E+01 volume 0.26510E-02 ppm1 4.017 ppm2 8.831 CV 1 ASSI { 39} (( segid " " and resid 95 and name HA )) (( segid " " and resid 95 and name HN )) 2.500 0.800 0.800 peak 39 spectrum 1 weight 0.10000E+01 volume 0.25345E-02 ppm1 4.693 ppm2 8.737 CV 1 ASSI { 40} (( segid " " and resid 99 and name HA )) (( segid " " and resid 99 and name HN )) 2.500 0.800 0.800 peak 40 spectrum 1 weight 0.10000E+01 volume 0.23111E-02 ppm1 4.834 ppm2 8.837 CV 1 ASSI { 41} (( segid " " and resid 54 and name HA )) (( segid " " and resid 54 and name HN )) 2.300 0.700 0.700 peak 41 spectrum 1 weight 0.10000E+01 volume 0.36221E-02 ppm1 5.056 ppm2 8.818 CV 1 ASSI { 43} ( segid " " and resid 98 and name HG2%) (( segid " " and resid 98 and name HN )) 2.400 0.700 0.700 peak 43 spectrum 1 weight 0.10000E+01 volume 0.30588E-02 ppm1 1.202 ppm2 8.892 CV 1 ASSI { 44} (( segid " " and resid 98 and name HA )) (( segid " " and resid 98 and name HB )) 2.400 0.700 0.700 peak 44 spectrum 1 weight 0.10000E+01 volume 0.30491E-02 ppm1 4.579 ppm2 3.963 CV 1 ASSI { 45} (( segid " " and resid 98 and name HB )) ( segid " " and resid 98 and name HG2%) 2.600 0.800 0.800 peak 45 spectrum 1 weight 0.10000E+01 volume 0.21072E-02 ppm1 3.963 ppm2 1.203 CV 1 ASSI { 46} (( segid " " and resid 98 and name HA )) ( segid " " and resid 98 and name HG2%) 2.600 0.800 0.800 peak 46 spectrum 1 weight 0.10000E+01 volume 0.21363E-02 ppm1 4.585 ppm2 1.207 CV 1 ASSI { 50} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 35 and name HN )) 2.500 0.800 0.800 peak 50 spectrum 1 weight 0.10000E+01 volume 0.23111E-02 ppm1 1.410 ppm2 9.066 CV 1 ASSI { 53} (( segid " " and resid 102 and name HA )) (( segid " " and resid 102 and name HN )) 2.500 0.800 0.800 peak 53 spectrum 1 weight 0.10000E+01 volume 0.26704E-02 ppm1 4.802 ppm2 9.328 CV 1 ASSI { 54} (( segid " " and resid 100 and name HA )) (( segid " " and resid 100 and name HN )) 2.400 0.700 0.700 peak 54 spectrum 1 weight 0.10000E+01 volume 0.33987E-02 ppm1 4.600 ppm2 8.838 CV 1 ASSI { 55} (( segid " " and resid 47 and name HA )) (( segid " " and resid 47 and name HN )) 2.500 0.800 0.800 peak 55 spectrum 1 weight 0.10000E+01 volume 0.26219E-02 ppm1 4.653 ppm2 8.861 CV 1 ASSI { 58} (( segid " " and resid 39 and name HA )) (( segid " " and resid 39 and name HN )) 2.400 0.700 0.700 peak 58 spectrum 1 weight 0.10000E+01 volume 0.29132E-02 ppm1 4.169 ppm2 8.781 CV 1 ASSI { 59} (( segid " " and resid 56 and name HA )) (( segid " " and resid 56 and name HN )) 2.400 0.700 0.700 peak 59 spectrum 1 weight 0.10000E+01 volume 0.34570E-02 ppm1 4.925 ppm2 8.730 CV 1 ASSI { 60} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HN )) 2.500 0.800 0.800 peak 60 spectrum 1 weight 0.10000E+01 volume 0.26510E-02 ppm1 4.932 ppm2 8.699 CV 1 ASSI { 62} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HN )) 2.500 0.800 0.800 peak 62 spectrum 1 weight 0.10000E+01 volume 0.24956E-02 ppm1 4.515 ppm2 8.645 CV 1 ASSI { 63} (( segid " " and resid 59 and name HB3 )) (( segid " " and resid 59 and name HN )) 2.400 2.400 3.600 peak 63 spectrum 1 weight 0.10000E+01 volume 0.30394E-02 ppm1 2.547 ppm2 8.861 CV 1 ASSI { 64} (( segid " " and resid 23 and name HA )) (( segid " " and resid 23 and name HN )) 2.600 0.800 0.800 peak 64 spectrum 1 weight 0.10000E+01 volume 0.20198E-02 ppm1 3.982 ppm2 8.685 CV 1 ASSI { 65} (( segid " " and resid 23 and name HB3 )) (( segid " " and resid 23 and name HN )) 2.400 2.400 3.600 peak 65 spectrum 1 weight 0.10000E+01 volume 0.33210E-02 ppm1 2.868 ppm2 8.676 CV 1 ASSI { 66} (( segid " " and resid 23 and name HA )) (( segid " " and resid 23 and name HB3 )) 2.500 0.800 0.800 peak 66 spectrum 1 weight 0.10000E+01 volume 0.27869E-02 ppm1 3.985 ppm2 2.863 CV 1 ASSI { 67} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 29 and name HN )) 2.400 2.400 3.600 peak 67 spectrum 1 weight 0.10000E+01 volume 0.28841E-02 ppm1 2.696 ppm2 8.640 CV 1 ASSI { 68} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 29 and name HN )) 2.500 0.800 0.800 peak 68 spectrum 1 weight 0.10000E+01 volume 0.26801E-02 ppm1 2.774 ppm2 8.640 CV 1 ASSI { 69} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HB3 )) 2.500 0.800 0.800 peak 69 spectrum 1 weight 0.10000E+01 volume 0.24956E-02 ppm1 4.524 ppm2 2.704 CV 1 ASSI { 70} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HB2 )) 2.500 0.800 0.800 peak 70 spectrum 1 weight 0.10000E+01 volume 0.24859E-02 ppm1 4.524 ppm2 2.777 CV 1 ASSI { 71} (( segid " " and resid 93 and name HA )) (( segid " " and resid 93 and name HN )) 2.500 0.800 0.800 peak 71 spectrum 1 weight 0.10000E+01 volume 0.25927E-02 ppm1 4.980 ppm2 8.490 CV 1 ASSI { 72} (( segid " " and resid 36 and name HA )) (( segid " " and resid 36 and name HN )) 2.400 0.700 0.700 peak 72 spectrum 1 weight 0.10000E+01 volume 0.28258E-02 ppm1 5.017 ppm2 8.241 CV 1 ASSI { 73} (( segid " " and resid 101 and name HA )) (( segid " " and resid 101 and name HN )) 2.300 0.700 0.700 peak 73 spectrum 1 weight 0.10000E+01 volume 0.39911E-02 ppm1 4.918 ppm2 8.018 CV 1 ASSI { 74} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HN )) 2.400 0.700 0.700 peak 74 spectrum 1 weight 0.10000E+01 volume 0.28646E-02 ppm1 5.015 ppm2 7.990 CV 1 ASSI { 78} (( segid " " and resid 2 and name HA )) (( segid " " and resid 2 and name HN )) 2.200 2.200 3.800 peak 78 spectrum 1 weight 0.10000E+01 volume 0.50010E-02 ppm1 4.464 ppm2 8.594 CV 1 ASSI { 79} (( segid " " and resid 112 and name HA )) (( segid " " and resid 112 and name HN )) 2.500 0.800 0.800 peak 79 spectrum 1 weight 0.10000E+01 volume 0.23500E-02 ppm1 4.686 ppm2 8.438 CV 1 ASSI { 81} (( segid " " and resid 109 and name HA )) (( segid " " and resid 109 and name HN )) 6.000 4.500 0.000 peak 81 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.698 ppm2 8.174 CV 1 ASSI { 82} (( segid " " and resid 113 and name HA )) (( segid " " and resid 113 and name HN )) 2.500 0.800 0.800 peak 82 spectrum 1 weight 0.10000E+01 volume 0.24665E-02 ppm1 4.669 ppm2 8.270 CV 1 ASSI { 83} (( segid " " and resid 75 and name HA )) (( segid " " and resid 75 and name HN )) 2.500 0.800 0.800 peak 83 spectrum 1 weight 0.10000E+01 volume 0.26024E-02 ppm1 4.627 ppm2 8.293 CV 1 ASSI { 84} (( segid " " and resid 91 and name HA )) (( segid " " and resid 91 and name HN )) 2.600 0.800 0.800 peak 84 spectrum 1 weight 0.10000E+01 volume 0.19810E-02 ppm1 4.690 ppm2 8.335 CV 1 ASSI { 85} (( segid " " and resid 85 and name HA )) (( segid " " and resid 85 and name HN )) 6.000 4.500 0.000 peak 85 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.502 ppm2 8.361 CV 1 ASSI { 86} (( segid " " and resid 77 and name HA )) (( segid " " and resid 77 and name HN )) 6.000 4.500 0.000 peak 86 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.494 ppm2 8.399 CV 1 ASSI { 88} (( segid " " and resid 109 and name HB2 )) (( segid " " and resid 109 and name HN )) 2.400 0.700 0.700 peak 88 spectrum 1 weight 0.10000E+01 volume 0.32336E-02 ppm1 2.837 ppm2 8.177 CV 1 ASSI { 89} (( segid " " and resid 109 and name HB3 )) (( segid " " and resid 109 and name HN )) 2.500 0.800 0.800 peak 89 spectrum 1 weight 0.10000E+01 volume 0.27093E-02 ppm1 2.724 ppm2 8.176 CV 1 ASSI { 90} (( segid " " and resid 75 and name HA )) (( segid " " and resid 75 and name HB2 )) 2.400 0.700 0.700 peak 90 spectrum 1 weight 0.10000E+01 volume 0.30977E-02 ppm1 4.644 ppm2 2.697 CV 1 ASSI { 91} (( segid " " and resid 75 and name HA )) (( segid " " and resid 75 and name HB3 )) 2.400 0.700 0.700 peak 91 spectrum 1 weight 0.10000E+01 volume 0.30588E-02 ppm1 4.630 ppm2 2.604 CV 1 ASSI { 92} (( segid " " and resid 75 and name HB3 )) (( segid " " and resid 75 and name HN )) 2.500 0.800 0.800 peak 92 spectrum 1 weight 0.10000E+01 volume 0.24762E-02 ppm1 2.617 ppm2 8.297 CV 1 ASSI { 93} (( segid " " and resid 75 and name HB2 )) (( segid " " and resid 75 and name HN )) 2.500 0.800 0.800 peak 93 spectrum 1 weight 0.10000E+01 volume 0.26607E-02 ppm1 2.709 ppm2 8.296 CV 1 ASSI { 94} (( segid " " and resid 109 and name HA )) (( segid " " and resid 109 and name HB2 )) 2.500 0.800 0.800 peak 94 spectrum 1 weight 0.10000E+01 volume 0.27481E-02 ppm1 4.701 ppm2 2.827 CV 1 ASSI { 95} (( segid " " and resid 109 and name HA )) (( segid " " and resid 109 and name HB3 )) 2.400 0.700 0.700 peak 95 spectrum 1 weight 0.10000E+01 volume 0.30394E-02 ppm1 4.699 ppm2 2.713 CV 1 ASSI { 97} (( segid " " and resid 106 and name HA )) (( segid " " and resid 106 and name HN )) 2.600 0.800 0.800 peak 97 spectrum 1 weight 0.10000E+01 volume 0.20198E-02 ppm1 4.490 ppm2 8.161 CV 1 ASSI { 99} (( segid " " and resid 104 and name HA )) (( segid " " and resid 104 and name HN )) 2.500 0.800 0.800 peak 99 spectrum 1 weight 0.10000E+01 volume 0.23888E-02 ppm1 4.350 ppm2 8.111 CV 1 ASSI { 100} (( segid " " and resid 84 and name HA )) (( segid " " and resid 84 and name HN )) 2.500 0.800 0.800 peak 100 spectrum 1 weight 0.10000E+01 volume 0.26704E-02 ppm1 4.385 ppm2 8.212 CV 1 ASSI { 101} (( segid " " and resid 66 and name HA )) (( segid " " and resid 66 and name HN )) 2.400 0.700 0.700 peak 101 spectrum 1 weight 0.10000E+01 volume 0.29326E-02 ppm1 4.410 ppm2 8.332 CV 1 ASSI { 102} (( segid " " and resid 50 and name HA )) (( segid " " and resid 50 and name HN )) 2.400 0.700 0.700 peak 102 spectrum 1 weight 0.10000E+01 volume 0.30394E-02 ppm1 4.451 ppm2 8.422 CV 1 ASSI { 104} (( segid " " and resid 2 and name HB3 )) (( segid " " and resid 2 and name HN )) 2.400 0.700 0.700 peak 104 spectrum 1 weight 0.10000E+01 volume 0.32433E-02 ppm1 3.764 ppm2 8.591 CV 1 OR { 104} (( segid " " and resid 2 and name HB2 )) (( segid " " and resid 2 and name HN )) ASSI { 105} (( segid " " and resid 74 and name HA2 )) (( segid " " and resid 74 and name HN )) 2.600 0.800 0.800 peak 105 spectrum 1 weight 0.10000E+01 volume 0.20392E-02 ppm1 3.912 ppm2 8.167 CV 1 OR { 105} (( segid " " and resid 74 and name HA1 )) (( segid " " and resid 74 and name HN )) ASSI { 106} (( segid " " and resid 79 and name HA )) (( segid " " and resid 79 and name HN )) 6.000 4.500 0.000 peak 106 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.111 ppm2 8.235 CV 1 ASSI { 107} (( segid " " and resid 78 and name HA )) (( segid " " and resid 78 and name HN )) 2.500 0.800 0.800 peak 107 spectrum 1 weight 0.10000E+01 volume 0.25636E-02 ppm1 4.130 ppm2 8.167 CV 1 ASSI { 108} (( segid " " and resid 40 and name HA )) (( segid " " and resid 40 and name HN )) 6.000 4.500 0.000 peak 108 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.071 ppm2 8.233 CV 1 ASSI { 109} (( segid " " and resid 4 and name HA )) (( segid " " and resid 4 and name HN )) 2.500 0.800 0.800 peak 109 spectrum 1 weight 0.10000E+01 volume 0.26122E-02 ppm1 4.210 ppm2 8.346 CV 1 ASSI { 110} (( segid " " and resid 103 and name HB )) (( segid " " and resid 103 and name HN )) 2.600 0.800 0.800 peak 110 spectrum 1 weight 0.10000E+01 volume 0.21460E-02 ppm1 4.266 ppm2 8.401 CV 1 ASSI { 111} (( segid " " and resid 88 and name HA )) (( segid " " and resid 88 and name HN )) 2.500 0.800 0.800 peak 111 spectrum 1 weight 0.10000E+01 volume 0.25830E-02 ppm1 4.270 ppm2 8.425 CV 1 ASSI { 113} (( segid " " and resid 86 and name HA1 )) (( segid " " and resid 86 and name HN )) 2.400 0.700 0.700 peak 113 spectrum 1 weight 0.10000E+01 volume 0.33016E-02 ppm1 4.248 ppm2 8.465 CV 1 ASSI { 114} (( segid " " and resid 90 and name HA1 )) (( segid " " and resid 90 and name HN )) 2.500 0.800 0.800 peak 114 spectrum 1 weight 0.10000E+01 volume 0.27093E-02 ppm1 4.074 ppm2 8.514 CV 1 OR { 114} (( segid " " and resid 90 and name HA2 )) (( segid " " and resid 90 and name HN )) ASSI { 116} (( segid " " and resid 76 and name HA )) (( segid " " and resid 76 and name HN )) 2.500 0.800 0.800 peak 116 spectrum 1 weight 0.10000E+01 volume 0.25927E-02 ppm1 4.108 ppm2 8.029 CV 1 ASSI { 117} (( segid " " and resid 111 and name HA )) (( segid " " and resid 111 and name HN )) 2.500 0.800 0.800 peak 117 spectrum 1 weight 0.10000E+01 volume 0.26122E-02 ppm1 4.218 ppm2 7.989 CV 1 ASSI { 119} (( segid " " and resid 107 and name HA )) (( segid " " and resid 107 and name HN )) 2.500 0.800 0.800 peak 119 spectrum 1 weight 0.10000E+01 volume 0.25539E-02 ppm1 4.211 ppm2 8.026 CV 1 ASSI { 120} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HN )) 2.500 0.800 0.800 peak 120 spectrum 1 weight 0.10000E+01 volume 0.25830E-02 ppm1 4.351 ppm2 8.130 CV 1 ASSI { 121} (( segid " " and resid 83 and name HB )) (( segid " " and resid 83 and name HN )) 6.000 4.500 0.000 peak 121 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.219 ppm2 8.204 CV 1 ASSI { 122} (( segid " " and resid 83 and name HA )) (( segid " " and resid 83 and name HN )) 6.000 4.500 0.000 peak 122 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.296 ppm2 8.207 CV 1 ASSI { 123} (( segid " " and resid 45 and name HA )) (( segid " " and resid 45 and name HN )) 2.400 0.700 0.700 peak 123 spectrum 1 weight 0.10000E+01 volume 0.35929E-02 ppm1 4.356 ppm2 8.237 CV 1 ASSI { 124} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HN )) 2.500 0.800 0.800 peak 124 spectrum 1 weight 0.10000E+01 volume 0.27190E-02 ppm1 4.293 ppm2 7.951 CV 1 ASSI { 125} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HN )) 2.600 0.800 0.800 peak 125 spectrum 1 weight 0.10000E+01 volume 0.21849E-02 ppm1 4.244 ppm2 8.141 CV 1 ASSI { 126} (( segid " " and resid 5 and name HB )) (( segid " " and resid 5 and name HN )) 2.500 2.500 3.500 peak 126 spectrum 1 weight 0.10000E+01 volume 0.24179E-02 ppm1 3.639 ppm2 8.148 CV 1 ASSI { 128} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HB )) 2.500 0.800 0.800 peak 128 spectrum 1 weight 0.10000E+01 volume 0.24471E-02 ppm1 4.231 ppm2 3.641 CV 1 ASSI { 129} (( segid " " and resid 112 and name HB2 )) (( segid " " and resid 112 and name HN )) 2.400 2.400 3.600 peak 129 spectrum 1 weight 0.10000E+01 volume 0.31754E-02 ppm1 2.775 ppm2 8.434 CV 1 ASSI { 131} (( segid " " and resid 112 and name HA )) (( segid " " and resid 112 and name HB2 )) 6.000 4.500 0.000 peak 131 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.665 ppm2 2.762 CV 1 ASSI { 132} (( segid " " and resid 112 and name HA )) (( segid " " and resid 112 and name HB3 )) 2.500 0.800 0.800 peak 132 spectrum 1 weight 0.10000E+01 volume 0.26413E-02 ppm1 4.647 ppm2 2.626 CV 1 ASSI { 133} (( segid " " and resid 69 and name HA )) (( segid " " and resid 69 and name HN )) 2.400 0.700 0.700 peak 133 spectrum 1 weight 0.10000E+01 volume 0.29132E-02 ppm1 4.723 ppm2 8.399 CV 1 ASSI { 135} (( segid " " and resid 69 and name HB3 )) (( segid " " and resid 69 and name HN )) 2.500 2.500 3.500 peak 135 spectrum 1 weight 0.10000E+01 volume 0.26607E-02 ppm1 3.168 ppm2 8.404 CV 1 ASSI { 136} (( segid " " and resid 69 and name HA )) (( segid " " and resid 69 and name HB3 )) 2.500 0.800 0.800 peak 136 spectrum 1 weight 0.10000E+01 volume 0.26704E-02 ppm1 4.723 ppm2 3.142 CV 1 ASSI { 137} (( segid " " and resid 69 and name HA )) (( segid " " and resid 69 and name HB2 )) 2.400 0.800 0.800 peak 137 spectrum 1 weight 0.10000E+01 volume 0.28064E-02 ppm1 4.717 ppm2 3.249 CV 1 ASSI { 138} (( segid " " and resid 71 and name HA2 )) (( segid " " and resid 71 and name HN )) 2.500 0.800 0.800 peak 138 spectrum 1 weight 0.10000E+01 volume 0.22237E-02 ppm1 4.041 ppm2 8.515 CV 1 OR { 138} (( segid " " and resid 71 and name HA1 )) (( segid " " and resid 71 and name HN )) ASSI { 139} (( segid " " and resid 73 and name HA2 )) (( segid " " and resid 73 and name HN )) 2.600 0.800 0.800 peak 139 spectrum 1 weight 0.10000E+01 volume 0.20295E-02 ppm1 4.004 ppm2 8.582 CV 1 OR { 139} (( segid " " and resid 73 and name HA1 )) (( segid " " and resid 73 and name HN )) ASSI { 140} (( segid " " and resid 80 and name HA1 )) (( segid " " and resid 80 and name HN )) 2.600 0.800 0.800 peak 140 spectrum 1 weight 0.10000E+01 volume 0.19907E-02 ppm1 3.965 ppm2 8.405 CV 1 OR { 140} (( segid " " and resid 80 and name HA2 )) (( segid " " and resid 80 and name HN )) OR { 140} (( segid " " and resid 68 and name HA1 )) (( segid " " and resid 69 and name HN )) ASSI { 141} (( segid " " and resid 67 and name HA2 )) (( segid " " and resid 67 and name HN )) 2.600 0.800 0.800 peak 141 spectrum 1 weight 0.10000E+01 volume 0.21266E-02 ppm1 3.996 ppm2 8.425 CV 1 OR { 141} (( segid " " and resid 67 and name HA1 )) (( segid " " and resid 67 and name HN )) ASSI { 142} (( segid " " and resid 65 and name HA2 )) (( segid " " and resid 65 and name HN )) 2.500 0.800 0.800 peak 142 spectrum 1 weight 0.10000E+01 volume 0.22820E-02 ppm1 3.178 ppm2 7.933 CV 1 ASSI { 143} (( segid " " and resid 65 and name HA1 )) (( segid " " and resid 65 and name HN )) 2.500 0.800 0.800 peak 143 spectrum 1 weight 0.10000E+01 volume 0.23208E-02 ppm1 3.454 ppm2 7.933 CV 1 ASSI { 144} (( segid " " and resid 2 and name HA )) (( segid " " and resid 2 and name HB2 )) 2.500 0.800 0.800 peak 144 spectrum 1 weight 0.10000E+01 volume 0.24568E-02 ppm1 4.468 ppm2 3.771 CV 1 OR { 144} (( segid " " and resid 2 and name HA )) (( segid " " and resid 2 and name HB3 )) ASSI { 146} (( segid " " and resid 88 and name HG2 )) (( segid " " and resid 88 and name HN )) 2.400 2.400 3.600 peak 146 spectrum 1 weight 0.10000E+01 volume 0.32045E-02 ppm1 2.163 ppm2 8.424 CV 1 ASSI { 147} (( segid " " and resid 88 and name HG3 )) (( segid " " and resid 88 and name HN )) 2.500 0.800 0.800 peak 147 spectrum 1 weight 0.10000E+01 volume 0.25733E-02 ppm1 2.092 ppm2 8.422 CV 1 ASSI { 148} (( segid " " and resid 88 and name HB2 )) (( segid " " and resid 88 and name HN )) 2.400 0.700 0.700 peak 148 spectrum 1 weight 0.10000E+01 volume 0.30977E-02 ppm1 1.918 ppm2 8.425 CV 1 ASSI { 149} (( segid " " and resid 88 and name HB3 )) (( segid " " and resid 88 and name HN )) 2.400 2.400 3.600 peak 149 spectrum 1 weight 0.10000E+01 volume 0.29326E-02 ppm1 1.847 ppm2 8.424 CV 1 ASSI { 154} (( segid " " and resid 88 and name HA )) (( segid " " and resid 88 and name HB3 )) 2.500 0.800 0.800 peak 154 spectrum 1 weight 0.10000E+01 volume 0.27481E-02 ppm1 4.270 ppm2 1.845 CV 1 ASSI { 155} (( segid " " and resid 88 and name HA )) (( segid " " and resid 88 and name HB2 )) 2.500 0.800 0.800 peak 155 spectrum 1 weight 0.10000E+01 volume 0.26024E-02 ppm1 4.270 ppm2 1.912 CV 1 ASSI { 156} (( segid " " and resid 88 and name HA )) (( segid " " and resid 88 and name HG3 )) 2.500 0.800 0.800 peak 156 spectrum 1 weight 0.10000E+01 volume 0.25733E-02 ppm1 4.269 ppm2 2.091 CV 1 ASSI { 157} (( segid " " and resid 88 and name HA )) (( segid " " and resid 88 and name HG2 )) 2.500 0.800 0.800 peak 157 spectrum 1 weight 0.10000E+01 volume 0.23208E-02 ppm1 4.267 ppm2 2.166 CV 1 ASSI { 158} (( segid " " and resid 70 and name HA )) (( segid " " and resid 70 and name HG2 )) 6.000 4.500 0.000 peak 158 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.495 ppm2 2.578 CV 1 OR { 158} (( segid " " and resid 77 and name HA )) (( segid " " and resid 77 and name HG2 )) ASSI { 159} (( segid " " and resid 85 and name HA )) (( segid " " and resid 85 and name HG3 )) 2.500 0.800 0.800 peak 159 spectrum 1 weight 0.10000E+01 volume 0.26024E-02 ppm1 4.495 ppm2 2.511 CV 1 ASSI { 160} (( segid " " and resid 85 and name HA )) (( segid " " and resid 85 and name HB3 )) 2.500 0.800 0.800 peak 160 spectrum 1 weight 0.10000E+01 volume 0.23791E-02 ppm1 4.495 ppm2 2.008 CV 1 ASSI { 165} (( segid " " and resid 77 and name HG3 )) (( segid " " and resid 77 and name HN )) 2.300 0.700 0.700 peak 165 spectrum 1 weight 0.10000E+01 volume 0.36124E-02 ppm1 2.483 ppm2 8.402 CV 1 ASSI { 166} (( segid " " and resid 77 and name HG2 )) (( segid " " and resid 77 and name HN )) 2.400 0.700 0.700 peak 166 spectrum 1 weight 0.10000E+01 volume 0.34473E-02 ppm1 2.568 ppm2 8.402 CV 1 ASSI { 167} (( segid " " and resid 77 and name HB2 )) (( segid " " and resid 77 and name HN )) 2.500 0.800 0.800 peak 167 spectrum 1 weight 0.10000E+01 volume 0.26607E-02 ppm1 2.030 ppm2 8.402 CV 1 ASSI { 168} (( segid " " and resid 77 and name HB3 )) (( segid " " and resid 77 and name HN )) 2.500 2.500 3.500 peak 168 spectrum 1 weight 0.10000E+01 volume 0.27481E-02 ppm1 1.988 ppm2 8.404 CV 1 ASSI { 173} (( segid " " and resid 106 and name HB2 )) (( segid " " and resid 106 and name HN )) 2.500 0.800 0.800 peak 173 spectrum 1 weight 0.10000E+01 volume 0.26801E-02 ppm1 2.632 ppm2 8.149 CV 1 ASSI { 174} (( segid " " and resid 106 and name HB3 )) (( segid " " and resid 106 and name HN )) 2.500 0.800 0.800 peak 174 spectrum 1 weight 0.10000E+01 volume 0.24374E-02 ppm1 2.527 ppm2 8.149 CV 1 ASSI { 175} (( segid " " and resid 106 and name HA )) (( segid " " and resid 106 and name HB2 )) 2.400 0.700 0.700 peak 175 spectrum 1 weight 0.10000E+01 volume 0.28743E-02 ppm1 4.495 ppm2 2.618 CV 1 ASSI { 176} (( segid " " and resid 106 and name HA )) (( segid " " and resid 106 and name HB3 )) 2.500 0.800 0.800 peak 176 spectrum 1 weight 0.10000E+01 volume 0.26024E-02 ppm1 4.494 ppm2 2.531 CV 1 ASSI { 177} (( segid " " and resid 113 and name HB2 )) (( segid " " and resid 113 and name HN )) 2.400 0.700 0.700 peak 177 spectrum 1 weight 0.10000E+01 volume 0.31268E-02 ppm1 2.748 ppm2 8.261 CV 1 ASSI { 178} (( segid " " and resid 113 and name HB3 )) (( segid " " and resid 113 and name HN )) 2.400 0.700 0.700 peak 178 spectrum 1 weight 0.10000E+01 volume 0.29520E-02 ppm1 2.649 ppm2 8.263 CV 1 ASSI { 180} (( segid " " and resid 113 and name HA )) (( segid " " and resid 113 and name HB2 )) 2.400 0.700 0.700 peak 180 spectrum 1 weight 0.10000E+01 volume 0.33696E-02 ppm1 4.644 ppm2 2.723 CV 1 ASSI { 183} (( segid " " and resid 85 and name HG2 )) (( segid " " and resid 85 and name HN )) 2.400 2.400 3.600 peak 183 spectrum 1 weight 0.10000E+01 volume 0.35055E-02 ppm1 2.607 ppm2 8.367 CV 1 ASSI { 184} (( segid " " and resid 85 and name HG3 )) (( segid " " and resid 85 and name HN )) 2.400 2.400 3.600 peak 184 spectrum 1 weight 0.10000E+01 volume 0.30297E-02 ppm1 2.520 ppm2 8.367 CV 1 ASSI { 185} (( segid " " and resid 85 and name HB2 )) (( segid " " and resid 85 and name HN )) 2.400 0.700 0.700 peak 185 spectrum 1 weight 0.10000E+01 volume 0.29715E-02 ppm1 2.130 ppm2 8.371 CV 1 ASSI { 186} (( segid " " and resid 85 and name HB3 )) (( segid " " and resid 85 and name HN )) 2.400 0.700 0.700 peak 186 spectrum 1 weight 0.10000E+01 volume 0.29132E-02 ppm1 2.014 ppm2 8.367 CV 1 ASSI { 187} (( segid " " and resid 85 and name HA )) (( segid " " and resid 85 and name HB2 )) 2.500 0.800 0.800 peak 187 spectrum 1 weight 0.10000E+01 volume 0.22820E-02 ppm1 4.507 ppm2 2.112 CV 1 ASSI { 188} (( segid " " and resid 85 and name HA )) (( segid " " and resid 85 and name HG2 )) 2.400 0.700 0.700 peak 188 spectrum 1 weight 0.10000E+01 volume 0.33405E-02 ppm1 4.498 ppm2 2.603 CV 1 ASSI { 189} (( segid " " and resid 91 and name HB2 )) (( segid " " and resid 91 and name HN )) 2.400 2.400 3.600 peak 189 spectrum 1 weight 0.10000E+01 volume 0.30880E-02 ppm1 2.819 ppm2 8.325 CV 1 ASSI { 190} (( segid " " and resid 91 and name HB3 )) (( segid " " and resid 91 and name HN )) 2.400 2.400 3.600 peak 190 spectrum 1 weight 0.10000E+01 volume 0.30006E-02 ppm1 2.771 ppm2 8.326 CV 1 ASSI { 191} (( segid " " and resid 91 and name HA )) (( segid " " and resid 91 and name HB3 )) 2.500 0.800 0.800 peak 191 spectrum 1 weight 0.10000E+01 volume 0.26413E-02 ppm1 4.677 ppm2 2.765 CV 1 ASSI { 192} (( segid " " and resid 91 and name HA )) (( segid " " and resid 91 and name HB2 )) 6.000 4.500 0.000 peak 192 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.678 ppm2 2.809 CV 1 ASSI { 194} (( segid " " and resid 110 and name HA1 )) (( segid " " and resid 110 and name HN )) 6.000 4.500 0.000 peak 194 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.964 ppm2 8.323 CV 1 OR { 194} (( segid " " and resid 110 and name HA2 )) (( segid " " and resid 110 and name HN )) OR { 194} (( segid " " and resid 66 and name HB2 )) (( segid " " and resid 66 and name HN )) ASSI { 195} (( segid " " and resid 68 and name HA2 )) (( segid " " and resid 68 and name HN )) 2.600 0.800 0.800 peak 195 spectrum 1 weight 0.10000E+01 volume 0.20489E-02 ppm1 3.963 ppm2 8.287 CV 1 OR { 195} (( segid " " and resid 68 and name HA1 )) (( segid " " and resid 68 and name HN )) ASSI { 196} (( segid " " and resid 87 and name HA2 )) (( segid " " and resid 87 and name HN )) 2.700 0.900 0.900 peak 196 spectrum 1 weight 0.10000E+01 volume 0.16799E-02 ppm1 3.966 ppm2 8.266 CV 1 OR { 196} (( segid " " and resid 87 and name HA1 )) (( segid " " and resid 87 and name HN )) OR { 196} (( segid " " and resid 86 and name HA2 )) (( segid " " and resid 87 and name HN )) ASSI { 197} (( segid " " and resid 64 and name HA2 )) (( segid " " and resid 64 and name HN )) 2.600 0.800 0.800 peak 197 spectrum 1 weight 0.10000E+01 volume 0.20198E-02 ppm1 3.692 ppm2 7.657 CV 1 ASSI { 198} (( segid " " and resid 64 and name HA1 )) (( segid " " and resid 64 and name HN )) 2.600 0.800 0.800 peak 198 spectrum 1 weight 0.10000E+01 volume 0.20684E-02 ppm1 3.920 ppm2 7.655 CV 1 ASSI { 204} (( segid " " and resid 82 and name HD3 )) (( segid " " and resid 82 and name HB3 )) 2.400 2.400 3.600 peak 204 spectrum 1 weight 0.10000E+01 volume 0.30103E-02 ppm1 3.729 ppm2 1.935 CV 1 ASSI { 205} (( segid " " and resid 82 and name HD2 )) (( segid " " and resid 82 and name HB3 )) 2.400 2.400 3.600 peak 205 spectrum 1 weight 0.10000E+01 volume 0.31365E-02 ppm1 3.812 ppm2 1.935 CV 1 ASSI { 206} (( segid " " and resid 82 and name HA )) (( segid " " and resid 82 and name HB3 )) 2.400 0.700 0.700 peak 206 spectrum 1 weight 0.10000E+01 volume 0.28938E-02 ppm1 4.467 ppm2 1.935 CV 1 ASSI { 207} (( segid " " and resid 82 and name HA )) (( segid " " and resid 82 and name HB2 )) 2.500 0.800 0.800 peak 207 spectrum 1 weight 0.10000E+01 volume 0.22432E-02 ppm1 4.468 ppm2 2.277 CV 1 ASSI { 208} (( segid " " and resid 82 and name HD2 )) (( segid " " and resid 82 and name HG3 )) 2.500 0.800 0.800 peak 208 spectrum 1 weight 0.10000E+01 volume 0.23014E-02 ppm1 3.812 ppm2 2.025 CV 1 OR { 208} (( segid " " and resid 82 and name HD2 )) (( segid " " and resid 82 and name HG2 )) ASSI { 209} (( segid " " and resid 82 and name HD3 )) (( segid " " and resid 82 and name HG2 )) 2.500 0.800 0.800 peak 209 spectrum 1 weight 0.10000E+01 volume 0.23500E-02 ppm1 3.733 ppm2 2.025 CV 1 ASSI { 210} (( segid " " and resid 82 and name HD2 )) (( segid " " and resid 82 and name HB2 )) 2.400 2.400 3.600 peak 210 spectrum 1 weight 0.10000E+01 volume 0.33987E-02 ppm1 3.812 ppm2 2.273 CV 1 ASSI { 211} (( segid " " and resid 82 and name HD3 )) (( segid " " and resid 82 and name HB2 )) 2.100 2.100 3.900 peak 211 spectrum 1 weight 0.10000E+01 volume 0.69625E-02 ppm1 3.735 ppm2 2.273 CV 1 ASSI { 212} (( segid " " and resid 82 and name HA )) (( segid " " and resid 82 and name HG3 )) 6.000 4.500 0.000 peak 212 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.467 ppm2 2.010 CV 1 OR { 212} (( segid " " and resid 82 and name HA )) (( segid " " and resid 82 and name HG2 )) ASSI { 215} (( segid " " and resid 105 and name HA )) (( segid " " and resid 105 and name HN )) 2.600 0.800 0.800 peak 215 spectrum 1 weight 0.10000E+01 volume 0.20781E-02 ppm1 4.361 ppm2 7.634 CV 1 ASSI { 216} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HN )) 2.400 0.700 0.700 peak 216 spectrum 1 weight 0.10000E+01 volume 0.29132E-02 ppm1 4.499 ppm2 7.648 CV 1 ASSI { 217} (( segid " " and resid 105 and name HB2 )) (( segid " " and resid 105 and name HN )) 2.500 0.800 0.800 peak 217 spectrum 1 weight 0.10000E+01 volume 0.24277E-02 ppm1 3.078 ppm2 7.634 CV 1 ASSI { 218} (( segid " " and resid 105 and name HB3 )) (( segid " " and resid 105 and name HN )) 2.500 0.800 0.800 peak 218 spectrum 1 weight 0.10000E+01 volume 0.23305E-02 ppm1 3.011 ppm2 7.633 CV 1 ASSI { 219} (( segid " " and resid 105 and name HA )) (( segid " " and resid 105 and name HB2 )) 2.500 0.800 0.800 peak 219 spectrum 1 weight 0.10000E+01 volume 0.24568E-02 ppm1 4.363 ppm2 3.079 CV 1 ASSI { 220} (( segid " " and resid 105 and name HA )) (( segid " " and resid 105 and name HB3 )) 2.500 0.800 0.800 peak 220 spectrum 1 weight 0.10000E+01 volume 0.23111E-02 ppm1 4.361 ppm2 3.008 CV 1 ASSI { 222} (( segid " " and resid 94 and name HA )) (( segid " " and resid 94 and name HN )) 2.400 0.700 0.700 peak 222 spectrum 1 weight 0.10000E+01 volume 0.29520E-02 ppm1 4.037 ppm2 7.570 CV 1 ASSI { 223} (( segid " " and resid 63 and name HA )) (( segid " " and resid 63 and name HN )) 2.500 0.800 0.800 peak 223 spectrum 1 weight 0.10000E+01 volume 0.24179E-02 ppm1 4.194 ppm2 7.480 CV 1 ASSI { 224} (( segid " " and resid 63 and name HB3 )) (( segid " " and resid 63 and name HN )) 2.600 2.600 3.400 peak 224 spectrum 1 weight 0.10000E+01 volume 0.21169E-02 ppm1 1.613 ppm2 7.479 CV 1 ASSI { 226} (( segid " " and resid 62 and name HA )) (( segid " " and resid 62 and name HN )) 2.500 0.800 0.800 peak 226 spectrum 1 weight 0.10000E+01 volume 0.24665E-02 ppm1 4.043 ppm2 7.822 CV 1 ASSI { 227} (( segid " " and resid 114 and name HA )) (( segid " " and resid 114 and name HN )) 2.400 0.700 0.700 peak 227 spectrum 1 weight 0.10000E+01 volume 0.29520E-02 ppm1 4.142 ppm2 7.881 CV 1 ASSI { 228} (( segid " " and resid 114 and name HA )) (( segid " " and resid 114 and name HB2 )) 2.400 0.700 0.700 peak 228 spectrum 1 weight 0.10000E+01 volume 0.33113E-02 ppm1 4.142 ppm2 2.292 CV 1 ASSI { 229} (( segid " " and resid 114 and name HA )) (( segid " " and resid 114 and name HG2 )) 2.400 0.700 0.700 peak 229 spectrum 1 weight 0.10000E+01 volume 0.30686E-02 ppm1 4.128 ppm2 2.097 CV 1 OR { 229} (( segid " " and resid 114 and name HA )) (( segid " " and resid 114 and name HG3 )) ASSI { 230} (( segid " " and resid 114 and name HA )) (( segid " " and resid 114 and name HB3 )) 2.300 2.300 3.700 peak 230 spectrum 1 weight 0.10000E+01 volume 0.44475E-02 ppm1 4.143 ppm2 1.920 CV 1 ASSI { 231} (( segid " " and resid 114 and name HB2 )) (( segid " " and resid 114 and name HB3 )) 2.500 0.800 0.800 peak 231 spectrum 1 weight 0.10000E+01 volume 0.25345E-02 ppm1 2.284 ppm2 1.920 CV 1 ASSI { 233} (( segid " " and resid 114 and name HB2 )) (( segid " " and resid 114 and name HN )) 2.400 0.700 0.700 peak 233 spectrum 1 weight 0.10000E+01 volume 0.35152E-02 ppm1 2.292 ppm2 7.881 CV 1 ASSI { 235} (( segid " " and resid 114 and name HB3 )) (( segid " " and resid 114 and name HN )) 2.400 0.700 0.700 peak 235 spectrum 1 weight 0.10000E+01 volume 0.30977E-02 ppm1 1.926 ppm2 7.884 CV 1 ASSI { 236} (( segid " " and resid 66 and name HB2 )) (( segid " " and resid 66 and name HN )) 2.400 2.400 3.600 peak 236 spectrum 1 weight 0.10000E+01 volume 0.29909E-02 ppm1 3.972 ppm2 8.330 CV 1 ASSI { 237} (( segid " " and resid 66 and name HB3 )) (( segid " " and resid 66 and name HN )) 2.500 2.500 3.500 peak 237 spectrum 1 weight 0.10000E+01 volume 0.27578E-02 ppm1 3.903 ppm2 8.331 CV 1 ASSI { 238} (( segid " " and resid 66 and name HA )) (( segid " " and resid 66 and name HB2 )) 2.500 0.800 0.800 peak 238 spectrum 1 weight 0.10000E+01 volume 0.26704E-02 ppm1 4.414 ppm2 3.970 CV 1 ASSI { 239} (( segid " " and resid 66 and name HA )) (( segid " " and resid 66 and name HB3 )) 2.500 0.800 0.800 peak 239 spectrum 1 weight 0.10000E+01 volume 0.24082E-02 ppm1 4.414 ppm2 3.892 CV 1 ASSI { 240} (( segid " " and resid 58 and name HD2 )) (( segid " " and resid 58 and name HE )) 2.500 0.800 0.800 peak 240 spectrum 1 weight 0.10000E+01 volume 0.25442E-02 ppm1 3.198 ppm2 7.124 CV 1 OR { 240} (( segid " " and resid 58 and name HD3 )) (( segid " " and resid 58 and name HE )) ASSI { 244} (( segid " " and resid 99 and name HD2 )) (( segid " " and resid 99 and name HE )) 2.500 0.800 0.800 peak 244 spectrum 1 weight 0.10000E+01 volume 0.22334E-02 ppm1 2.942 ppm2 7.366 CV 1 OR { 244} (( segid " " and resid 99 and name HD3 )) (( segid " " and resid 99 and name HE )) ASSI { 251} ( segid " " and resid 107 and name HB% ) (( segid " " and resid 107 and name HN )) 2.600 0.800 0.800 peak 251 spectrum 1 weight 0.10000E+01 volume 0.20198E-02 ppm1 1.394 ppm2 8.025 CV 1 ASSI { 252} (( segid " " and resid 107 and name HA )) ( segid " " and resid 107 and name HB% ) 2.600 0.800 0.800 peak 252 spectrum 1 weight 0.10000E+01 volume 0.20392E-02 ppm1 4.195 ppm2 1.391 CV 1 ASSI { 253} (( segid " " and resid 84 and name HB2 )) (( segid " " and resid 84 and name HN )) 2.400 2.400 3.600 peak 253 spectrum 1 weight 0.10000E+01 volume 0.28549E-02 ppm1 1.672 ppm2 8.204 CV 1 ASSI { 254} (( segid " " and resid 84 and name HB3 )) (( segid " " and resid 84 and name HN )) 2.500 2.500 3.500 peak 254 spectrum 1 weight 0.10000E+01 volume 0.25248E-02 ppm1 1.622 ppm2 8.203 CV 1 ASSI { 256} (( segid " " and resid 84 and name HA )) (( segid " " and resid 84 and name HB2 )) 2.400 0.700 0.700 peak 256 spectrum 1 weight 0.10000E+01 volume 0.31754E-02 ppm1 4.379 ppm2 1.662 CV 1 ASSI { 257} (( segid " " and resid 84 and name HA )) (( segid " " and resid 84 and name HB3 )) 2.500 0.800 0.800 peak 257 spectrum 1 weight 0.10000E+01 volume 0.23791E-02 ppm1 4.381 ppm2 1.612 CV 1 ASSI { 259} (( segid " " and resid 79 and name HB )) (( segid " " and resid 79 and name HN )) 2.500 0.800 0.800 peak 259 spectrum 1 weight 0.10000E+01 volume 0.24471E-02 ppm1 2.052 ppm2 8.226 CV 1 ASSI { 260} (( segid " " and resid 79 and name HA )) (( segid " " and resid 79 and name HB )) 2.500 0.800 0.800 peak 260 spectrum 1 weight 0.10000E+01 volume 0.23111E-02 ppm1 4.114 ppm2 2.047 CV 1 ASSI { 261} (( segid " " and resid 79 and name HA )) ( segid " " and resid 79 and name HG1%) 2.500 0.800 0.800 peak 261 spectrum 1 weight 0.10000E+01 volume 0.22334E-02 ppm1 4.105 ppm2 0.924 CV 1 OR { 261} (( segid " " and resid 79 and name HA )) ( segid " " and resid 79 and name HG2%) ASSI { 262} (( segid " " and resid 79 and name HB )) ( segid " " and resid 79 and name HG1%) 2.600 0.900 0.900 peak 262 spectrum 1 weight 0.10000E+01 volume 0.18644E-02 ppm1 2.062 ppm2 0.921 CV 1 OR { 262} (( segid " " and resid 79 and name HB )) ( segid " " and resid 79 and name HG2%) ASSI { 263} (( segid " " and resid 104 and name HG2 )) (( segid " " and resid 104 and name HN )) 2.500 0.800 0.800 peak 263 spectrum 1 weight 0.10000E+01 volume 0.25539E-02 ppm1 2.248 ppm2 8.113 CV 1 OR { 263} (( segid " " and resid 104 and name HG3 )) (( segid " " and resid 104 and name HN )) ASSI { 264} (( segid " " and resid 104 and name HB2 )) (( segid " " and resid 104 and name HN )) 2.500 2.500 3.500 peak 264 spectrum 1 weight 0.10000E+01 volume 0.25927E-02 ppm1 2.105 ppm2 8.113 CV 1 ASSI { 265} (( segid " " and resid 104 and name HB3 )) (( segid " " and resid 104 and name HN )) 2.500 2.500 3.500 peak 265 spectrum 1 weight 0.10000E+01 volume 0.22140E-02 ppm1 1.943 ppm2 8.113 CV 1 ASSI { 266} (( segid " " and resid 104 and name HA )) (( segid " " and resid 104 and name HG3 )) 2.500 0.800 0.800 peak 266 spectrum 1 weight 0.10000E+01 volume 0.24374E-02 ppm1 4.346 ppm2 2.238 CV 1 OR { 266} (( segid " " and resid 104 and name HA )) (( segid " " and resid 104 and name HG2 )) ASSI { 267} (( segid " " and resid 104 and name HA )) (( segid " " and resid 104 and name HB2 )) 2.500 0.800 0.800 peak 267 spectrum 1 weight 0.10000E+01 volume 0.22529E-02 ppm1 4.346 ppm2 2.105 CV 1 ASSI { 268} (( segid " " and resid 104 and name HA )) (( segid " " and resid 104 and name HB3 )) 2.500 0.800 0.800 peak 268 spectrum 1 weight 0.10000E+01 volume 0.24374E-02 ppm1 4.346 ppm2 1.937 CV 1 ASSI { 269} (( segid " " and resid 76 and name HB )) (( segid " " and resid 76 and name HN )) 2.500 0.800 0.800 peak 269 spectrum 1 weight 0.10000E+01 volume 0.23791E-02 ppm1 2.084 ppm2 8.024 CV 1 ASSI { 270} ( segid " " and resid 76 and name HG1%) (( segid " " and resid 76 and name HN )) 2.600 0.800 0.800 peak 270 spectrum 1 weight 0.10000E+01 volume 0.21460E-02 ppm1 0.914 ppm2 8.029 CV 1 OR { 270} ( segid " " and resid 76 and name HG2%) (( segid " " and resid 76 and name HN )) ASSI { 271} (( segid " " and resid 76 and name HB )) ( segid " " and resid 76 and name HG1%) 2.600 0.800 0.800 peak 271 spectrum 1 weight 0.10000E+01 volume 0.19713E-02 ppm1 2.080 ppm2 0.910 CV 1 OR { 271} (( segid " " and resid 76 and name HB )) ( segid " " and resid 76 and name HG2%) ASSI { 272} (( segid " " and resid 76 and name HA )) ( segid " " and resid 76 and name HG1%) 2.600 0.800 0.800 peak 272 spectrum 1 weight 0.10000E+01 volume 0.22043E-02 ppm1 4.120 ppm2 0.911 CV 1 OR { 272} (( segid " " and resid 76 and name HA )) ( segid " " and resid 76 and name HG2%) ASSI { 273} (( segid " " and resid 76 and name HA )) (( segid " " and resid 76 and name HB )) 2.500 0.800 0.800 peak 273 spectrum 1 weight 0.10000E+01 volume 0.27675E-02 ppm1 4.113 ppm2 2.075 CV 1 ASSI { 274} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HN )) 2.400 0.700 0.700 peak 274 spectrum 1 weight 0.10000E+01 volume 0.30297E-02 ppm1 5.608 ppm2 7.873 CV 1 ASSI { 275} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HN )) 2.400 0.700 0.700 peak 275 spectrum 1 weight 0.10000E+01 volume 0.34667E-02 ppm1 5.350 ppm2 7.623 CV 1 ASSI { 276} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HN )) 2.500 0.800 0.800 peak 276 spectrum 1 weight 0.10000E+01 volume 0.25442E-02 ppm1 4.297 ppm2 8.306 CV 1 ASSI { 277} (( segid " " and resid 3 and name HB2 )) (( segid " " and resid 3 and name HN )) 2.500 2.500 3.500 peak 277 spectrum 1 weight 0.10000E+01 volume 0.22917E-02 ppm1 1.525 ppm2 8.307 CV 1 ASSI { 278} (( segid " " and resid 3 and name HB3 )) (( segid " " and resid 3 and name HN )) 2.400 2.400 3.600 peak 278 spectrum 1 weight 0.10000E+01 volume 0.31074E-02 ppm1 1.449 ppm2 8.306 CV 1 ASSI { 282} (( segid " " and resid 3 and name HB2 )) ( segid " " and resid 3 and name HD1%) 2.400 0.700 0.700 peak 282 spectrum 1 weight 0.10000E+01 volume 0.29229E-02 ppm1 1.542 ppm2 0.788 CV 1 OR { 282} (( segid " " and resid 3 and name HB2 )) ( segid " " and resid 3 and name HD2%) ASSI { 283} (( segid " " and resid 3 and name HB3 )) ( segid " " and resid 3 and name HD2%) 2.500 0.800 0.800 peak 283 spectrum 1 weight 0.10000E+01 volume 0.23403E-02 ppm1 1.437 ppm2 0.787 CV 1 ASSI { 285} (( segid " " and resid 3 and name HA )) ( segid " " and resid 3 and name HD1%) 2.500 0.800 0.800 peak 285 spectrum 1 weight 0.10000E+01 volume 0.27675E-02 ppm1 4.301 ppm2 0.825 CV 1 ASSI { 287} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HB3 )) 2.500 0.800 0.800 peak 287 spectrum 1 weight 0.10000E+01 volume 0.23694E-02 ppm1 4.298 ppm2 1.439 CV 1 ASSI { 288} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HB2 )) 2.500 0.800 0.800 peak 288 spectrum 1 weight 0.10000E+01 volume 0.22334E-02 ppm1 4.298 ppm2 1.530 CV 1 ASSI { 289} (( segid " " and resid 81 and name HA )) (( segid " " and resid 81 and name HN )) 2.500 0.800 0.800 peak 289 spectrum 1 weight 0.10000E+01 volume 0.27287E-02 ppm1 4.639 ppm2 8.164 CV 1 ASSI { 290} (( segid " " and resid 81 and name HG3 )) (( segid " " and resid 81 and name HN )) 2.500 0.800 0.800 peak 290 spectrum 1 weight 0.10000E+01 volume 0.26122E-02 ppm1 2.302 ppm2 8.156 CV 1 OR { 290} (( segid " " and resid 81 and name HG2 )) (( segid " " and resid 81 and name HN )) ASSI { 291} (( segid " " and resid 81 and name HB2 )) (( segid " " and resid 81 and name HN )) 2.500 2.500 3.500 peak 291 spectrum 1 weight 0.10000E+01 volume 0.22917E-02 ppm1 2.045 ppm2 8.156 CV 1 ASSI { 292} (( segid " " and resid 81 and name HB3 )) (( segid " " and resid 81 and name HN )) 2.500 2.500 3.500 peak 292 spectrum 1 weight 0.10000E+01 volume 0.23597E-02 ppm1 1.917 ppm2 8.156 CV 1 ASSI { 294} (( segid " " and resid 114 and name HB2 )) (( segid " " and resid 114 and name HB3 )) 2.500 0.800 0.800 peak 294 spectrum 1 weight 0.10000E+01 volume 0.22432E-02 ppm1 2.299 ppm2 1.911 CV 1 ASSI { 295} (( segid " " and resid 81 and name HA )) (( segid " " and resid 81 and name HG2 )) 2.500 0.800 0.800 peak 295 spectrum 1 weight 0.10000E+01 volume 0.27481E-02 ppm1 4.638 ppm2 2.300 CV 1 OR { 295} (( segid " " and resid 81 and name HA )) (( segid " " and resid 81 and name HG3 )) ASSI { 296} (( segid " " and resid 81 and name HA )) (( segid " " and resid 81 and name HB2 )) 2.400 0.700 0.700 peak 296 spectrum 1 weight 0.10000E+01 volume 0.29035E-02 ppm1 4.643 ppm2 2.049 CV 1 ASSI { 297} (( segid " " and resid 81 and name HA )) (( segid " " and resid 81 and name HB3 )) 2.500 0.800 0.800 peak 297 spectrum 1 weight 0.10000E+01 volume 0.26607E-02 ppm1 4.626 ppm2 1.911 CV 1 ASSI { 298} (( segid " " and resid 111 and name HB )) (( segid " " and resid 111 and name HN )) 2.400 0.700 0.700 peak 298 spectrum 1 weight 0.10000E+01 volume 0.32045E-02 ppm1 1.870 ppm2 7.989 CV 1 ASSI { 299} (( segid " " and resid 111 and name HG13)) (( segid " " and resid 111 and name HN )) 2.400 2.400 3.600 peak 299 spectrum 1 weight 0.10000E+01 volume 0.30783E-02 ppm1 1.147 ppm2 7.996 CV 1 ASSI { 301} (( segid " " and resid 111 and name HA )) (( segid " " and resid 111 and name HB )) 2.400 0.700 0.700 peak 301 spectrum 1 weight 0.10000E+01 volume 0.29423E-02 ppm1 4.215 ppm2 1.859 CV 1 ASSI { 302} (( segid " " and resid 111 and name HA )) (( segid " " and resid 111 and name HG13)) 2.400 2.400 3.600 peak 302 spectrum 1 weight 0.10000E+01 volume 0.34376E-02 ppm1 4.207 ppm2 1.145 CV 1 ASSI { 303} (( segid " " and resid 111 and name HA )) ( segid " " and resid 111 and name HG2%) 2.500 0.800 0.800 peak 303 spectrum 1 weight 0.10000E+01 volume 0.24956E-02 ppm1 4.207 ppm2 0.894 CV 1 OR { 303} (( segid " " and resid 111 and name HA )) (( segid " " and resid 111 and name HG13)) ASSI { 304} (( segid " " and resid 111 and name HB )) (( segid " " and resid 111 and name HG13)) 2.400 0.700 0.700 peak 304 spectrum 1 weight 0.10000E+01 volume 0.31074E-02 ppm1 1.859 ppm2 1.145 CV 1 ASSI { 305} (( segid " " and resid 111 and name HB )) ( segid " " and resid 111 and name HG2%) 2.600 0.800 0.800 peak 305 spectrum 1 weight 0.10000E+01 volume 0.19713E-02 ppm1 1.859 ppm2 0.894 CV 1 OR { 305} (( segid " " and resid 111 and name HB )) (( segid " " and resid 111 and name HG12)) OR { 305} (( segid " " and resid 111 and name HB )) (( segid " " and resid 111 and name HG13)) ASSI { 307} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HN )) 2.400 0.700 0.700 peak 307 spectrum 1 weight 0.10000E+01 volume 0.29812E-02 ppm1 5.799 ppm2 8.443 CV 1 ASSI { 308} ( segid " " and resid 78 and name HG2%) (( segid " " and resid 78 and name HN )) 2.600 0.800 0.800 peak 308 spectrum 1 weight 0.10000E+01 volume 0.21849E-02 ppm1 0.910 ppm2 8.165 CV 1 ASSI { 309} (( segid " " and resid 78 and name HA )) ( segid " " and resid 78 and name HG1%) 2.500 0.800 0.800 peak 309 spectrum 1 weight 0.10000E+01 volume 0.23208E-02 ppm1 4.114 ppm2 0.885 CV 1 OR { 309} (( segid " " and resid 78 and name HA )) ( segid " " and resid 78 and name HG2%) ASSI { 310} (( segid " " and resid 48 and name HA )) (( segid " " and resid 48 and name HN )) 2.400 0.700 0.700 peak 310 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 4.703 ppm2 7.438 CV 1 ASSI { 313} (( segid " " and resid 42 and name HA )) (( segid " " and resid 42 and name HN )) 2.400 0.700 0.700 peak 313 spectrum 1 weight 0.10000E+01 volume 0.29715E-02 ppm1 4.319 ppm2 7.291 CV 1 ASSI { 314} (( segid " " and resid 3 and name HA )) (( segid " " and resid 4 and name HN )) 2.600 0.800 0.800 peak 314 spectrum 1 weight 0.10000E+01 volume 0.19518E-02 ppm1 4.293 ppm2 8.346 CV 1 ASSI { 315} (( segid " " and resid 53 and name HA )) (( segid " " and resid 53 and name HN )) 2.400 0.700 0.700 peak 315 spectrum 1 weight 0.10000E+01 volume 0.31365E-02 ppm1 4.779 ppm2 7.614 CV 1 ASSI { 316} (( segid " " and resid 4 and name HB2 )) (( segid " " and resid 4 and name HN )) 2.500 2.500 3.500 peak 316 spectrum 1 weight 0.10000E+01 volume 0.23985E-02 ppm1 1.218 ppm2 8.348 CV 1 ASSI { 317} (( segid " " and resid 4 and name HG )) (( segid " " and resid 4 and name HN )) 2.500 0.800 0.800 peak 317 spectrum 1 weight 0.10000E+01 volume 0.23208E-02 ppm1 1.088 ppm2 8.348 CV 1 ASSI { 318} (( segid " " and resid 4 and name HB3 )) (( segid " " and resid 4 and name HN )) 2.500 2.500 3.500 peak 318 spectrum 1 weight 0.10000E+01 volume 0.25442E-02 ppm1 0.810 ppm2 8.348 CV 1 ASSI { 319} (( segid " " and resid 4 and name HG )) ( segid " " and resid 4 and name HD2%) 2.600 0.800 0.800 peak 319 spectrum 1 weight 0.10000E+01 volume 0.21266E-02 ppm1 1.089 ppm2 0.095 CV 1 OR { 319} (( segid " " and resid 4 and name HG )) ( segid " " and resid 4 and name HD1%) ASSI { 321} (( segid " " and resid 4 and name HB2 )) ( segid " " and resid 4 and name HD1%) 2.500 0.800 0.800 peak 321 spectrum 1 weight 0.10000E+01 volume 0.26122E-02 ppm1 1.225 ppm2 0.096 CV 1 ASSI { 323} (( segid " " and resid 4 and name HB3 )) ( segid " " and resid 4 and name HD2%) 2.500 0.800 0.800 peak 323 spectrum 1 weight 0.10000E+01 volume 0.23597E-02 ppm1 0.801 ppm2 -0.056 CV 1 ASSI { 328} (( segid " " and resid 72 and name HA )) (( segid " " and resid 72 and name HB2 )) 2.400 0.700 0.700 peak 328 spectrum 1 weight 0.10000E+01 volume 0.31560E-02 ppm1 4.502 ppm2 3.929 CV 1 ASSI { 329} (( segid " " and resid 72 and name HA )) (( segid " " and resid 72 and name HB3 )) 2.400 0.700 0.700 peak 329 spectrum 1 weight 0.10000E+01 volume 0.33405E-02 ppm1 4.504 ppm2 3.875 CV 1 ASSI { 330} (( segid " " and resid 72 and name HB3 )) (( segid " " and resid 72 and name HN )) 2.400 2.400 3.600 peak 330 spectrum 1 weight 0.10000E+01 volume 0.34084E-02 ppm1 3.893 ppm2 8.364 CV 1 ASSI { 331} (( segid " " and resid 72 and name HB2 )) (( segid " " and resid 72 and name HN )) 2.400 2.400 3.600 peak 331 spectrum 1 weight 0.10000E+01 volume 0.30783E-02 ppm1 3.932 ppm2 8.364 CV 1 ASSI { 332} (( segid " " and resid 72 and name HA )) (( segid " " and resid 72 and name HN )) 2.500 0.800 0.800 peak 332 spectrum 1 weight 0.10000E+01 volume 0.26024E-02 ppm1 4.504 ppm2 8.370 CV 1 ASSI { 333} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HN )) 2.400 0.700 0.700 peak 333 spectrum 1 weight 0.10000E+01 volume 0.29520E-02 ppm1 4.717 ppm2 6.566 CV 1 ASSI { 335} (( segid " " and resid 58 and name HB2 )) (( segid " " and resid 58 and name HE )) 2.400 2.400 3.600 peak 335 spectrum 1 weight 0.10000E+01 volume 0.30200E-02 ppm1 1.948 ppm2 7.116 CV 1 ASSI { 336} (( segid " " and resid 58 and name HB3 )) (( segid " " and resid 58 and name HE )) 2.300 2.300 3.700 peak 336 spectrum 1 weight 0.10000E+01 volume 0.36221E-02 ppm1 1.723 ppm2 7.124 CV 1 ASSI { 337} (( segid " " and resid 58 and name HG2 )) (( segid " " and resid 58 and name HE )) 2.300 0.700 0.700 peak 337 spectrum 1 weight 0.10000E+01 volume 0.40396E-02 ppm1 1.437 ppm2 7.122 CV 1 OR { 337} (( segid " " and resid 58 and name HG3 )) (( segid " " and resid 58 and name HE )) ASSI { 338} (( segid " " and resid 58 and name HA )) (( segid " " and resid 58 and name HD2 )) 2.400 0.700 0.700 peak 338 spectrum 1 weight 0.10000E+01 volume 0.31462E-02 ppm1 3.917 ppm2 3.202 CV 1 ASSI { 339} (( segid " " and resid 62 and name HD2 )) (( segid " " and resid 62 and name HB2 )) 2.600 0.900 0.900 peak 339 spectrum 1 weight 0.10000E+01 volume 0.18062E-02 ppm1 3.201 ppm2 1.965 CV 1 OR { 339} (( segid " " and resid 62 and name HD3 )) (( segid " " and resid 62 and name HB2 )) OR { 339} (( segid " " and resid 58 and name HD2 )) (( segid " " and resid 58 and name HB2 )) ASSI { 340} (( segid " " and resid 58 and name HA )) (( segid " " and resid 58 and name HB2 )) 2.600 0.800 0.800 peak 340 spectrum 1 weight 0.10000E+01 volume 0.20781E-02 ppm1 3.917 ppm2 1.964 CV 1 ASSI { 341} (( segid " " and resid 58 and name HA )) (( segid " " and resid 58 and name HG2 )) 2.400 2.400 3.600 peak 341 spectrum 1 weight 0.10000E+01 volume 0.33016E-02 ppm1 3.907 ppm2 1.431 CV 1 ASSI { 342} (( segid " " and resid 58 and name HD3 )) (( segid " " and resid 58 and name HG3 )) 2.600 0.800 0.800 peak 342 spectrum 1 weight 0.10000E+01 volume 0.20198E-02 ppm1 3.193 ppm2 1.413 CV 1 OR { 342} (( segid " " and resid 58 and name HD2 )) (( segid " " and resid 58 and name HG2 )) OR { 342} (( segid " " and resid 58 and name HD2 )) (( segid " " and resid 58 and name HG3 )) ASSI { 343} (( segid " " and resid 58 and name HD2 )) (( segid " " and resid 58 and name HB3 )) 6.000 4.500 0.000 peak 343 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.201 ppm2 1.696 CV 1 OR { 343} (( segid " " and resid 58 and name HD3 )) (( segid " " and resid 58 and name HB3 )) ASSI { 344} (( segid " " and resid 58 and name HA )) (( segid " " and resid 58 and name HB3 )) 2.500 0.800 0.800 peak 344 spectrum 1 weight 0.10000E+01 volume 0.26510E-02 ppm1 3.911 ppm2 1.696 CV 1 ASSI { 350} (( segid " " and resid 58 and name HB2 )) (( segid " " and resid 58 and name HG2 )) 2.600 0.800 0.800 peak 350 spectrum 1 weight 0.10000E+01 volume 0.20198E-02 ppm1 1.969 ppm2 1.417 CV 1 OR { 350} (( segid " " and resid 58 and name HB2 )) (( segid " " and resid 58 and name HG3 )) ASSI { 354} (( segid " " and resid 94 and name HB2 )) (( segid " " and resid 94 and name HN )) 2.500 0.800 0.800 peak 354 spectrum 1 weight 0.10000E+01 volume 0.22140E-02 ppm1 1.799 ppm2 7.571 CV 1 OR { 354} (( segid " " and resid 94 and name HB3 )) (( segid " " and resid 94 and name HN )) ASSI { 355} (( segid " " and resid 94 and name HA )) (( segid " " and resid 94 and name HG2 )) 2.500 0.800 0.800 peak 355 spectrum 1 weight 0.10000E+01 volume 0.23403E-02 ppm1 4.045 ppm2 1.616 CV 1 OR { 355} (( segid " " and resid 94 and name HA )) (( segid " " and resid 94 and name HG3 )) ASSI { 356} (( segid " " and resid 94 and name HA )) (( segid " " and resid 94 and name HB2 )) 2.600 0.800 0.800 peak 356 spectrum 1 weight 0.10000E+01 volume 0.20975E-02 ppm1 4.045 ppm2 1.806 CV 1 OR { 356} (( segid " " and resid 94 and name HA )) (( segid " " and resid 94 and name HB3 )) OR { 356} (( segid " " and resid 62 and name HA )) (( segid " " and resid 62 and name HB3 )) ASSI { 365} (( segid " " and resid 46 and name HB3 )) (( segid " " and resid 46 and name HE )) 2.400 0.700 0.700 peak 365 spectrum 1 weight 0.10000E+01 volume 0.28549E-02 ppm1 1.601 ppm2 7.281 CV 1 OR { 365} (( segid " " and resid 46 and name HB2 )) (( segid " " and resid 46 and name HE )) ASSI { 366} (( segid " " and resid 46 and name HG2 )) (( segid " " and resid 46 and name HE )) 2.400 2.400 3.600 peak 366 spectrum 1 weight 0.10000E+01 volume 0.33016E-02 ppm1 1.497 ppm2 7.281 CV 1 ASSI { 367} (( segid " " and resid 46 and name HD3 )) (( segid " " and resid 46 and name HE )) 2.500 0.800 0.800 peak 367 spectrum 1 weight 0.10000E+01 volume 0.23791E-02 ppm1 3.218 ppm2 7.270 CV 1 OR { 367} (( segid " " and resid 46 and name HD2 )) (( segid " " and resid 46 and name HE )) ASSI { 374} (( segid " " and resid 39 and name HD2 )) (( segid " " and resid 39 and name HE )) 2.500 0.800 0.800 peak 374 spectrum 1 weight 0.10000E+01 volume 0.22820E-02 ppm1 3.217 ppm2 7.351 CV 1 ASSI { 375} (( segid " " and resid 53 and name HB2 )) (( segid " " and resid 53 and name HN )) 2.400 2.400 3.600 peak 375 spectrum 1 weight 0.10000E+01 volume 0.32045E-02 ppm1 1.945 ppm2 7.615 CV 1 ASSI { 376} (( segid " " and resid 53 and name HG3 )) (( segid " " and resid 53 and name HN )) 2.500 0.800 0.800 peak 376 spectrum 1 weight 0.10000E+01 volume 0.26510E-02 ppm1 1.667 ppm2 7.621 CV 1 ASSI { 378} (( segid " " and resid 31 and name HA )) (( segid " " and resid 31 and name HN )) 2.400 0.700 0.700 peak 378 spectrum 1 weight 0.10000E+01 volume 0.29132E-02 ppm1 4.003 ppm2 6.910 CV 1 ASSI { 379} (( segid " " and resid 8 and name HA1 )) (( segid " " and resid 8 and name HN )) 2.500 0.800 0.800 peak 379 spectrum 1 weight 0.10000E+01 volume 0.25248E-02 ppm1 4.545 ppm2 9.455 CV 1 ASSI { 380} (( segid " " and resid 14 and name HA1 )) (( segid " " and resid 14 and name HN )) 2.500 0.800 0.800 peak 380 spectrum 1 weight 0.10000E+01 volume 0.24956E-02 ppm1 4.435 ppm2 9.301 CV 1 ASSI { 381} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HN )) 2.600 0.800 0.800 peak 381 spectrum 1 weight 0.10000E+01 volume 0.20295E-02 ppm1 4.728 ppm2 8.645 CV 1 ASSI { 383} (( segid " " and resid 49 and name HB3 )) (( segid " " and resid 49 and name HA )) 2.400 0.700 0.700 peak 383 spectrum 1 weight 0.10000E+01 volume 0.31074E-02 ppm1 2.917 ppm2 5.752 CV 1 ASSI { 384} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 17 and name HA )) 2.400 0.700 0.700 peak 384 spectrum 1 weight 0.10000E+01 volume 0.31365E-02 ppm1 2.772 ppm2 5.606 CV 1 ASSI { 385} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HA )) 2.400 0.700 0.700 peak 385 spectrum 1 weight 0.10000E+01 volume 0.30783E-02 ppm1 2.636 ppm2 5.869 CV 1 ASSI { 386} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 25 and name HA )) 2.400 0.700 0.700 peak 386 spectrum 1 weight 0.10000E+01 volume 0.30588E-02 ppm1 2.528 ppm2 5.786 CV 1 ASSI { 387} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 19 and name HA )) 2.300 0.700 0.700 peak 387 spectrum 1 weight 0.10000E+01 volume 0.37774E-02 ppm1 1.859 ppm2 5.665 CV 1 ASSI { 390} (( segid " " and resid 55 and name HB2 )) (( segid " " and resid 55 and name HA )) 2.500 0.800 0.800 peak 390 spectrum 1 weight 0.10000E+01 volume 0.23888E-02 ppm1 1.772 ppm2 6.096 CV 1 OR { 390} (( segid " " and resid 55 and name HB3 )) (( segid " " and resid 55 and name HA )) ASSI { 392} (( segid " " and resid 39 and name HB2 )) (( segid " " and resid 39 and name HE )) 2.300 2.300 3.700 peak 392 spectrum 1 weight 0.10000E+01 volume 0.43601E-02 ppm1 2.050 ppm2 7.354 CV 1 ASSI { 393} (( segid " " and resid 99 and name HB2 )) (( segid " " and resid 99 and name HE )) 2.400 0.700 0.700 peak 393 spectrum 1 weight 0.10000E+01 volume 0.29423E-02 ppm1 1.813 ppm2 7.356 CV 1 OR { 393} (( segid " " and resid 39 and name HG3 )) (( segid " " and resid 39 and name HE )) ASSI { 395} ( segid " " and resid 83 and name HG2%) (( segid " " and resid 83 and name HN )) 2.500 0.800 0.800 peak 395 spectrum 1 weight 0.10000E+01 volume 0.25733E-02 ppm1 1.209 ppm2 8.210 CV 1 ASSI { 396} (( segid " " and resid 83 and name HB )) ( segid " " and resid 83 and name HG2%) 2.600 0.800 0.800 peak 396 spectrum 1 weight 0.10000E+01 volume 0.20684E-02 ppm1 4.220 ppm2 1.224 CV 1 ASSI { 397} (( segid " " and resid 83 and name HA )) ( segid " " and resid 83 and name HG2%) 2.500 0.800 0.800 peak 397 spectrum 1 weight 0.10000E+01 volume 0.25345E-02 ppm1 4.305 ppm2 1.222 CV 1 ASSI { 398} (( segid " " and resid 83 and name HA )) (( segid " " and resid 83 and name HB )) 2.300 0.700 0.700 peak 398 spectrum 1 weight 0.10000E+01 volume 0.36124E-02 ppm1 4.308 ppm2 4.218 CV 1 ASSI { 399} (( segid " " and resid 39 and name HD2 )) (( segid " " and resid 39 and name HB2 )) 2.400 2.400 3.600 peak 399 spectrum 1 weight 0.10000E+01 volume 0.31948E-02 ppm1 3.198 ppm2 2.052 CV 1 ASSI { 400} (( segid " " and resid 39 and name HD2 )) (( segid " " and resid 39 and name HG2 )) 2.600 0.900 0.900 peak 400 spectrum 1 weight 0.10000E+01 volume 0.18547E-02 ppm1 3.200 ppm2 1.808 CV 1 OR { 400} (( segid " " and resid 39 and name HD2 )) (( segid " " and resid 39 and name HG3 )) OR { 400} (( segid " " and resid 62 and name HD2 )) (( segid " " and resid 62 and name HB3 )) ASSI { 404} (( segid " " and resid 84 and name HG )) (( segid " " and resid 84 and name HN )) 2.400 0.700 0.700 peak 404 spectrum 1 weight 0.10000E+01 volume 0.28452E-02 ppm1 1.245 ppm2 8.212 CV 1 ASSI { 405} (( segid " " and resid 103 and name HA )) (( segid " " and resid 103 and name HB )) 2.500 0.800 0.800 peak 405 spectrum 1 weight 0.10000E+01 volume 0.24956E-02 ppm1 4.395 ppm2 4.237 CV 1 ASSI { 406} (( segid " " and resid 84 and name HA )) (( segid " " and resid 84 and name HG )) 2.600 0.900 0.900 peak 406 spectrum 1 weight 0.10000E+01 volume 0.19227E-02 ppm1 4.388 ppm2 1.244 CV 1 ASSI { 411} (( segid " " and resid 37 and name HA1 )) (( segid " " and resid 37 and name HA2 )) 2.600 0.800 0.800 peak 411 spectrum 1 weight 0.10000E+01 volume 0.21946E-02 ppm1 4.232 ppm2 3.959 CV 1 ASSI { 412} (( segid " " and resid 86 and name HA2 )) (( segid " " and resid 86 and name HN )) 6.000 4.500 0.000 peak 412 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.968 ppm2 8.468 CV 1 ASSI { 413} (( segid " " and resid 14 and name HA2 )) (( segid " " and resid 14 and name HN )) 2.500 0.800 0.800 peak 413 spectrum 1 weight 0.10000E+01 volume 0.23305E-02 ppm1 3.625 ppm2 9.301 CV 1 ASSI { 414} (( segid " " and resid 14 and name HA1 )) (( segid " " and resid 14 and name HA2 )) 2.600 0.900 0.900 peak 414 spectrum 1 weight 0.10000E+01 volume 0.18644E-02 ppm1 4.435 ppm2 3.627 CV 1 ASSI { 418} ( segid " " and resid 31 and name HD1%) (( segid " " and resid 31 and name HN )) 2.500 2.500 3.500 peak 418 spectrum 1 weight 0.10000E+01 volume 0.26219E-02 ppm1 -1.001 ppm2 6.912 CV 1 OR { 418} ( segid " " and resid 31 and name HD2%) (( segid " " and resid 31 and name HN )) ASSI { 420} (( segid " " and resid 31 and name HG )) (( segid " " and resid 31 and name HN )) 2.400 2.400 3.600 peak 420 spectrum 1 weight 0.10000E+01 volume 0.31754E-02 ppm1 0.894 ppm2 6.921 CV 1 ASSI { 421} (( segid " " and resid 31 and name HA )) (( segid " " and resid 31 and name HG )) 2.500 0.800 0.800 peak 421 spectrum 1 weight 0.10000E+01 volume 0.25248E-02 ppm1 3.987 ppm2 0.888 CV 1 ASSI { 423} (( segid " " and resid 31 and name HG )) ( segid " " and resid 31 and name HD1%) 2.500 0.800 0.800 peak 423 spectrum 1 weight 0.10000E+01 volume 0.27967E-02 ppm1 0.874 ppm2 -1.002 CV 1 OR { 423} (( segid " " and resid 31 and name HG )) ( segid " " and resid 31 and name HD2%) ASSI { 426} (( segid " " and resid 100 and name HB2 )) (( segid " " and resid 100 and name HN )) 2.500 0.800 0.800 peak 426 spectrum 1 weight 0.10000E+01 volume 0.26024E-02 ppm1 0.972 ppm2 8.838 CV 1 ASSI { 428} (( segid " " and resid 100 and name HA )) (( segid " " and resid 100 and name HB3 )) 2.400 0.700 0.700 peak 428 spectrum 1 weight 0.10000E+01 volume 0.28161E-02 ppm1 4.589 ppm2 0.324 CV 1 ASSI { 434} ( segid " " and resid 89 and name HD% ) (( segid " " and resid 89 and name HZ )) 2.300 2.300 3.700 peak 434 spectrum 1 weight 0.10000E+01 volume 0.41659E-02 ppm1 7.282 ppm2 8.513 CV 1 ASSI { 435} (( segid " " and resid 93 and name HA )) (( segid " " and resid 93 and name HB3 )) 2.400 0.700 0.700 peak 435 spectrum 1 weight 0.10000E+01 volume 0.29812E-02 ppm1 4.988 ppm2 2.717 CV 1 ASSI { 436} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HB2 )) 2.400 0.700 0.700 peak 436 spectrum 1 weight 0.10000E+01 volume 0.28646E-02 ppm1 4.303 ppm2 1.720 CV 1 OR { 436} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HB3 )) ASSI { 437} (( segid " " and resid 24 and name HG2 )) (( segid " " and resid 24 and name HN )) 2.400 2.400 3.600 peak 437 spectrum 1 weight 0.10000E+01 volume 0.32045E-02 ppm1 2.292 ppm2 7.955 CV 1 ASSI { 438} (( segid " " and resid 24 and name HG3 )) (( segid " " and resid 24 and name HN )) 2.400 2.400 3.600 peak 438 spectrum 1 weight 0.10000E+01 volume 0.33599E-02 ppm1 2.153 ppm2 7.953 CV 1 ASSI { 441} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HN )) 2.500 2.500 3.500 peak 441 spectrum 1 weight 0.10000E+01 volume 0.24859E-02 ppm1 1.716 ppm2 7.952 CV 1 ASSI { 443} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HG3 )) 2.500 2.500 3.500 peak 443 spectrum 1 weight 0.10000E+01 volume 0.25151E-02 ppm1 4.303 ppm2 2.153 CV 1 ASSI { 444} (( segid " " and resid 108 and name HA )) (( segid " " and resid 108 and name HN )) 2.500 0.800 0.800 peak 444 spectrum 1 weight 0.10000E+01 volume 0.22626E-02 ppm1 4.310 ppm2 8.213 CV 1 ASSI { 445} ( segid " " and resid 108 and name HB% ) (( segid " " and resid 108 and name HN )) 2.600 0.800 0.800 peak 445 spectrum 1 weight 0.10000E+01 volume 0.21072E-02 ppm1 1.383 ppm2 8.217 CV 1 ASSI { 446} (( segid " " and resid 108 and name HA )) ( segid " " and resid 108 and name HB% ) 2.600 0.800 0.800 peak 446 spectrum 1 weight 0.10000E+01 volume 0.20392E-02 ppm1 4.290 ppm2 1.378 CV 1 ASSI { 447} (( segid " " and resid 111 and name HG13)) (( segid " " and resid 111 and name HN )) 2.400 0.700 0.700 peak 447 spectrum 1 weight 0.10000E+01 volume 0.33502E-02 ppm1 0.914 ppm2 7.987 CV 1 OR { 447} (( segid " " and resid 111 and name HG12)) (( segid " " and resid 111 and name HN )) ASSI { 448} ( segid " " and resid 111 and name HD1%) (( segid " " and resid 111 and name HN )) 2.400 0.700 0.700 peak 448 spectrum 1 weight 0.10000E+01 volume 0.34181E-02 ppm1 0.873 ppm2 7.987 CV 1 ASSI { 449} (( segid " " and resid 111 and name HA )) ( segid " " and resid 111 and name HD1%) 2.400 2.400 3.600 peak 449 spectrum 1 weight 0.10000E+01 volume 0.29617E-02 ppm1 4.207 ppm2 0.857 CV 1 ASSI { 450} (( segid " " and resid 111 and name HB )) ( segid " " and resid 111 and name HD1%) 2.500 0.800 0.800 peak 450 spectrum 1 weight 0.10000E+01 volume 0.22140E-02 ppm1 1.859 ppm2 0.856 CV 1 ASSI { 452} ( segid " " and resid 84 and name HD1%) (( segid " " and resid 84 and name HN )) 2.300 0.700 0.700 peak 452 spectrum 1 weight 0.10000E+01 volume 0.38940E-02 ppm1 0.915 ppm2 8.200 CV 1 ASSI { 454} (( segid " " and resid 84 and name HA )) ( segid " " and resid 84 and name HD2%) 2.400 0.700 0.700 peak 454 spectrum 1 weight 0.10000E+01 volume 0.33113E-02 ppm1 4.381 ppm2 0.904 CV 1 ASSI { 456} (( segid " " and resid 84 and name HB2 )) ( segid " " and resid 84 and name HD2%) 6.000 4.500 0.000 peak 456 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.673 ppm2 0.901 CV 1 ASSI { 459} (( segid " " and resid 84 and name HB3 )) ( segid " " and resid 84 and name HD1%) 2.600 0.800 0.800 peak 459 spectrum 1 weight 0.10000E+01 volume 0.21655E-02 ppm1 1.619 ppm2 0.849 CV 1 ASSI { 460} (( segid " " and resid 92 and name HG3 )) (( segid " " and resid 92 and name HN )) 2.500 0.800 0.800 peak 460 spectrum 1 weight 0.10000E+01 volume 0.24568E-02 ppm1 2.413 ppm2 9.000 CV 1 OR { 460} (( segid " " and resid 92 and name HG2 )) (( segid " " and resid 92 and name HN )) ASSI { 461} (( segid " " and resid 92 and name HB2 )) (( segid " " and resid 92 and name HN )) 2.600 0.800 0.800 peak 461 spectrum 1 weight 0.10000E+01 volume 0.21266E-02 ppm1 2.145 ppm2 8.999 CV 1 OR { 461} (( segid " " and resid 92 and name HB3 )) (( segid " " and resid 92 and name HN )) ASSI { 464} (( segid " " and resid 92 and name HA )) (( segid " " and resid 92 and name HB3 )) 2.500 0.800 0.800 peak 464 spectrum 1 weight 0.10000E+01 volume 0.25345E-02 ppm1 4.263 ppm2 2.129 CV 1 OR { 464} (( segid " " and resid 92 and name HA )) (( segid " " and resid 92 and name HB2 )) ASSI { 465} (( segid " " and resid 92 and name HA )) (( segid " " and resid 92 and name HG2 )) 2.500 0.800 0.800 peak 465 spectrum 1 weight 0.10000E+01 volume 0.23014E-02 ppm1 4.260 ppm2 2.415 CV 1 OR { 465} (( segid " " and resid 92 and name HA )) (( segid " " and resid 92 and name HG3 )) ASSI { 467} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 35 and name HN )) 2.500 0.800 0.800 peak 467 spectrum 1 weight 0.10000E+01 volume 0.25151E-02 ppm1 1.643 ppm2 9.066 CV 1 ASSI { 468} (( segid " " and resid 89 and name HA )) (( segid " " and resid 89 and name HN )) 2.400 0.700 0.700 peak 468 spectrum 1 weight 0.10000E+01 volume 0.34861E-02 ppm1 4.701 ppm2 8.388 CV 1 ASSI { 469} (( segid " " and resid 89 and name HB3 )) (( segid " " and resid 89 and name HN )) 2.500 2.500 3.500 peak 469 spectrum 1 weight 0.10000E+01 volume 0.23403E-02 ppm1 3.046 ppm2 8.395 CV 1 ASSI { 470} (( segid " " and resid 89 and name HB2 )) (( segid " " and resid 89 and name HN )) 2.500 2.500 3.500 peak 470 spectrum 1 weight 0.10000E+01 volume 0.23791E-02 ppm1 3.245 ppm2 8.399 CV 1 ASSI { 472} (( segid " " and resid 89 and name HB2 )) (( segid " " and resid 89 and name HB3 )) 2.700 0.900 0.900 peak 472 spectrum 1 weight 0.10000E+01 volume 0.17479E-02 ppm1 3.242 ppm2 3.037 CV 1 ASSI { 476} (( segid " " and resid 89 and name HA )) (( segid " " and resid 89 and name HB2 )) 6.000 4.500 0.000 peak 476 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.705 ppm2 3.234 CV 1 ASSI { 486} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HB )) 2.500 0.800 0.800 peak 486 spectrum 1 weight 0.10000E+01 volume 0.23403E-02 ppm1 3.563 ppm2 2.071 CV 1 ASSI { 487} (( segid " " and resid 22 and name HB )) (( segid " " and resid 22 and name HN )) 2.400 0.700 0.700 peak 487 spectrum 1 weight 0.10000E+01 volume 0.35832E-02 ppm1 2.087 ppm2 10.053 CV 1 ASSI { 488} ( segid " " and resid 22 and name HG2%) (( segid " " and resid 22 and name HN )) 2.500 2.500 3.500 peak 488 spectrum 1 weight 0.10000E+01 volume 0.23985E-02 ppm1 0.495 ppm2 10.056 CV 1 ASSI { 489} (( segid " " and resid 22 and name HG13)) (( segid " " and resid 22 and name HN )) 2.400 0.700 0.700 peak 489 spectrum 1 weight 0.10000E+01 volume 0.35152E-02 ppm1 1.150 ppm2 10.051 CV 1 ASSI { 493} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HG13)) 2.300 2.300 3.700 peak 493 spectrum 1 weight 0.10000E+01 volume 0.43406E-02 ppm1 3.556 ppm2 1.141 CV 1 ASSI { 494} (( segid " " and resid 13 and name HB )) ( segid " " and resid 13 and name HG2%) 2.600 0.900 0.900 peak 494 spectrum 1 weight 0.10000E+01 volume 0.18256E-02 ppm1 1.168 ppm2 0.485 CV 1 ASSI { 496} (( segid " " and resid 22 and name HB )) ( segid " " and resid 22 and name HG2%) 2.500 0.800 0.800 peak 496 spectrum 1 weight 0.10000E+01 volume 0.22237E-02 ppm1 2.077 ppm2 0.494 CV 1 ASSI { 497} (( segid " " and resid 22 and name HB )) ( segid " " and resid 22 and name HD1%) 2.500 0.800 0.800 peak 497 spectrum 1 weight 0.10000E+01 volume 0.22140E-02 ppm1 2.082 ppm2 0.600 CV 1 ASSI { 498} (( segid " " and resid 22 and name HG12)) ( segid " " and resid 22 and name HD1%) 2.600 0.800 0.800 peak 498 spectrum 1 weight 0.10000E+01 volume 0.19713E-02 ppm1 1.729 ppm2 0.600 CV 1 ASSI { 499} ( segid " " and resid 22 and name HD1%) ( segid " " and resid 22 and name HG2%) 2.500 0.800 0.800 peak 499 spectrum 1 weight 0.10000E+01 volume 0.22334E-02 ppm1 0.623 ppm2 0.485 CV 1 ASSI { 500} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HN )) 2.400 0.700 0.700 peak 500 spectrum 1 weight 0.10000E+01 volume 0.28355E-02 ppm1 3.996 ppm2 9.959 CV 1 ASSI { 501} (( segid " " and resid 26 and name HA )) (( segid " " and resid 27 and name HN )) 2.500 0.800 0.800 peak 501 spectrum 1 weight 0.10000E+01 volume 0.22334E-02 ppm1 5.872 ppm2 9.162 CV 1 ASSI { 502} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HN )) 2.300 2.300 3.700 peak 502 spectrum 1 weight 0.10000E+01 volume 0.36124E-02 ppm1 2.636 ppm2 9.355 CV 1 ASSI { 503} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 27 and name HN )) 2.300 0.600 0.600 peak 503 spectrum 1 weight 0.10000E+01 volume 0.46028E-02 ppm1 2.636 ppm2 9.166 CV 1 ASSI { 504} (( segid " " and resid 34 and name HB2 )) (( segid " " and resid 34 and name HN )) 2.400 0.700 0.700 peak 504 spectrum 1 weight 0.10000E+01 volume 0.30297E-02 ppm1 2.968 ppm2 9.668 CV 1 ASSI { 505} (( segid " " and resid 34 and name HB3 )) (( segid " " and resid 34 and name HN )) 2.500 0.800 0.800 peak 505 spectrum 1 weight 0.10000E+01 volume 0.26219E-02 ppm1 2.612 ppm2 9.668 CV 1 ASSI { 506} (( segid " " and resid 34 and name HA )) (( segid " " and resid 35 and name HN )) 2.400 2.400 3.600 peak 506 spectrum 1 weight 0.10000E+01 volume 0.31948E-02 ppm1 4.595 ppm2 9.071 CV 1 ASSI { 507} ( segid " " and resid 35 and name HD1%) (( segid " " and resid 35 and name HN )) 2.400 2.400 3.600 peak 507 spectrum 1 weight 0.10000E+01 volume 0.28161E-02 ppm1 0.982 ppm2 9.066 CV 1 OR { 507} ( segid " " and resid 35 and name HD2%) (( segid " " and resid 35 and name HN )) ASSI { 510} (( segid " " and resid 49 and name HA )) ( segid " " and resid 49 and name HD% ) 2.400 2.400 3.600 peak 510 spectrum 1 weight 0.10000E+01 volume 0.29812E-02 ppm1 5.747 ppm2 6.719 CV 1 ASSI { 512} (( segid " " and resid 49 and name HA )) (( segid " " and resid 49 and name HN )) 2.400 0.700 0.700 peak 512 spectrum 1 weight 0.10000E+01 volume 0.35541E-02 ppm1 5.763 ppm2 8.837 CV 1 ASSI { 518} (( segid " " and resid 49 and name HB3 )) ( segid " " and resid 49 and name HD% ) 2.400 0.700 0.700 peak 518 spectrum 1 weight 0.10000E+01 volume 0.35152E-02 ppm1 2.919 ppm2 6.716 CV 1 ASSI { 524} (( segid " " and resid 101 and name HA )) ( segid " " and resid 17 and name HD% ) 2.400 0.700 0.700 peak 524 spectrum 1 weight 0.10000E+01 volume 0.31462E-02 ppm1 4.924 ppm2 6.695 CV 1 ASSI { 529} (( segid " " and resid 17 and name HA )) (( segid " " and resid 18 and name HN )) 2.600 0.800 0.800 peak 529 spectrum 1 weight 0.10000E+01 volume 0.20781E-02 ppm1 5.624 ppm2 8.698 CV 1 ASSI { 531} (( segid " " and resid 17 and name HA )) ( segid " " and resid 17 and name HD% ) 2.400 0.700 0.700 peak 531 spectrum 1 weight 0.10000E+01 volume 0.32531E-02 ppm1 5.614 ppm2 6.691 CV 1 ASSI { 533} (( segid " " and resid 17 and name HB3 )) ( segid " " and resid 17 and name HD% ) 2.400 0.700 0.700 peak 533 spectrum 1 weight 0.10000E+01 volume 0.31365E-02 ppm1 2.763 ppm2 6.695 CV 1 ASSI { 534} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 17 and name HN )) 2.500 0.800 0.800 peak 534 spectrum 1 weight 0.10000E+01 volume 0.26413E-02 ppm1 2.770 ppm2 7.878 CV 1 ASSI { 538} (( segid " " and resid 103 and name HB )) ( segid " " and resid 103 and name HG2%) 2.500 0.800 0.800 peak 538 spectrum 1 weight 0.10000E+01 volume 0.22237E-02 ppm1 4.238 ppm2 1.243 CV 1 ASSI { 539} (( segid " " and resid 103 and name HA )) ( segid " " and resid 103 and name HG2%) 6.000 4.500 0.000 peak 539 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.393 ppm2 1.242 CV 1 ASSI { 542} (( segid " " and resid 16 and name HD2 )) (( segid " " and resid 16 and name HB2 )) 2.500 0.800 0.800 peak 542 spectrum 1 weight 0.10000E+01 volume 0.26898E-02 ppm1 2.845 ppm2 1.158 CV 1 OR { 542} (( segid " " and resid 16 and name HD3 )) (( segid " " and resid 16 and name HB2 )) ASSI { 544} (( segid " " and resid 21 and name HA )) (( segid " " and resid 22 and name HN )) 2.600 2.600 3.400 peak 544 spectrum 1 weight 0.10000E+01 volume 0.20975E-02 ppm1 4.671 ppm2 10.048 CV 1 ASSI { 545} (( segid " " and resid 22 and name HA )) (( segid " " and resid 23 and name HN )) 2.500 2.500 3.500 peak 545 spectrum 1 weight 0.10000E+01 volume 0.23208E-02 ppm1 3.552 ppm2 8.686 CV 1 ASSI { 546} (( segid " " and resid 7 and name HA2 )) (( segid " " and resid 7 and name HN )) 2.500 0.800 0.800 peak 546 spectrum 1 weight 0.10000E+01 volume 0.25830E-02 ppm1 2.353 ppm2 9.049 CV 1 ASSI { 547} (( segid " " and resid 7 and name HA1 )) (( segid " " and resid 7 and name HN )) 2.500 0.800 0.800 peak 547 spectrum 1 weight 0.10000E+01 volume 0.25248E-02 ppm1 3.654 ppm2 9.047 CV 1 ASSI { 549} (( segid " " and resid 7 and name HA2 )) (( segid " " and resid 8 and name HN )) 2.400 2.400 3.600 peak 549 spectrum 1 weight 0.10000E+01 volume 0.34570E-02 ppm1 2.356 ppm2 9.452 CV 1 ASSI { 550} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 5 and name HN )) 2.500 2.500 3.500 peak 550 spectrum 1 weight 0.10000E+01 volume 0.26413E-02 ppm1 0.884 ppm2 8.128 CV 1 ASSI { 551} (( segid " " and resid 107 and name HA )) (( segid " " and resid 108 and name HN )) 2.600 0.800 0.800 peak 551 spectrum 1 weight 0.10000E+01 volume 0.22043E-02 ppm1 4.209 ppm2 8.212 CV 1 ASSI { 552} (( segid " " and resid 106 and name HA )) (( segid " " and resid 107 and name HN )) 2.400 2.400 3.600 peak 552 spectrum 1 weight 0.10000E+01 volume 0.30006E-02 ppm1 4.489 ppm2 8.024 CV 1 ASSI { 553} (( segid " " and resid 106 and name HB2 )) (( segid " " and resid 107 and name HN )) 2.400 0.700 0.700 peak 553 spectrum 1 weight 0.10000E+01 volume 0.32919E-02 ppm1 2.632 ppm2 8.021 CV 1 ASSI { 554} (( segid " " and resid 106 and name HB3 )) (( segid " " and resid 107 and name HN )) 2.400 0.700 0.700 peak 554 spectrum 1 weight 0.10000E+01 volume 0.34764E-02 ppm1 2.527 ppm2 8.023 CV 1 ASSI { 555} (( segid " " and resid 105 and name HA )) (( segid " " and resid 106 and name HN )) 2.600 2.600 3.400 peak 555 spectrum 1 weight 0.10000E+01 volume 0.20101E-02 ppm1 4.362 ppm2 8.152 CV 1 ASSI { 556} (( segid " " and resid 105 and name HB3 )) (( segid " " and resid 106 and name HN )) 2.400 2.400 3.600 peak 556 spectrum 1 weight 0.10000E+01 volume 0.32433E-02 ppm1 3.003 ppm2 8.151 CV 1 ASSI { 557} (( segid " " and resid 105 and name HB2 )) (( segid " " and resid 106 and name HN )) 2.400 2.400 3.600 peak 557 spectrum 1 weight 0.10000E+01 volume 0.30491E-02 ppm1 3.077 ppm2 8.152 CV 1 ASSI { 560} (( segid " " and resid 104 and name HB2 )) (( segid " " and resid 105 and name HN )) 2.300 2.300 3.700 peak 560 spectrum 1 weight 0.10000E+01 volume 0.39716E-02 ppm1 2.110 ppm2 7.638 CV 1 ASSI { 561} (( segid " " and resid 104 and name HB3 )) (( segid " " and resid 105 and name HN )) 2.400 2.400 3.600 peak 561 spectrum 1 weight 0.10000E+01 volume 0.29132E-02 ppm1 1.932 ppm2 7.624 CV 1 ASSI { 563} (( segid " " and resid 103 and name HA )) (( segid " " and resid 103 and name HN )) 2.500 0.800 0.800 peak 563 spectrum 1 weight 0.10000E+01 volume 0.24277E-02 ppm1 4.410 ppm2 8.416 CV 1 ASSI { 564} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 103 and name HN )) 2.500 2.500 3.500 peak 564 spectrum 1 weight 0.10000E+01 volume 0.22917E-02 ppm1 1.253 ppm2 8.406 CV 1 ASSI { 565} (( segid " " and resid 103 and name HB )) (( segid " " and resid 104 and name HN )) 2.500 0.800 0.800 peak 565 spectrum 1 weight 0.10000E+01 volume 0.24374E-02 ppm1 4.245 ppm2 8.112 CV 1 ASSI { 566} (( segid " " and resid 103 and name HA )) (( segid " " and resid 104 and name HN )) 2.400 2.400 3.600 peak 566 spectrum 1 weight 0.10000E+01 volume 0.31268E-02 ppm1 4.409 ppm2 8.114 CV 1 ASSI { 567} (( segid " " and resid 102 and name HB2 )) (( segid " " and resid 102 and name HN )) 2.500 0.800 0.800 peak 567 spectrum 1 weight 0.10000E+01 volume 0.26510E-02 ppm1 3.226 ppm2 9.332 CV 1 ASSI { 568} (( segid " " and resid 102 and name HB3 )) (( segid " " and resid 102 and name HN )) 2.500 0.800 0.800 peak 568 spectrum 1 weight 0.10000E+01 volume 0.27190E-02 ppm1 2.807 ppm2 9.328 CV 1 ASSI { 569} (( segid " " and resid 102 and name HA )) (( segid " " and resid 102 and name HB3 )) 2.500 0.800 0.800 peak 569 spectrum 1 weight 0.10000E+01 volume 0.23208E-02 ppm1 4.796 ppm2 2.802 CV 1 ASSI { 570} (( segid " " and resid 102 and name HA )) (( segid " " and resid 102 and name HB2 )) 2.500 0.800 0.800 peak 570 spectrum 1 weight 0.10000E+01 volume 0.26704E-02 ppm1 4.808 ppm2 3.231 CV 1 ASSI { 571} (( segid " " and resid 102 and name HB2 )) (( segid " " and resid 102 and name HB3 )) 2.600 0.800 0.800 peak 571 spectrum 1 weight 0.10000E+01 volume 0.20781E-02 ppm1 3.224 ppm2 2.807 CV 1 ASSI { 573} (( segid " " and resid 102 and name HB3 )) (( segid " " and resid 103 and name HN )) 2.400 2.400 3.600 peak 573 spectrum 1 weight 0.10000E+01 volume 0.35055E-02 ppm1 2.818 ppm2 8.408 CV 1 ASSI { 577} (( segid " " and resid 20 and name HA )) (( segid " " and resid 21 and name HN )) 2.600 0.800 0.800 peak 577 spectrum 1 weight 0.10000E+01 volume 0.21655E-02 ppm1 5.555 ppm2 9.135 CV 1 ASSI { 579} (( segid " " and resid 26 and name HZ2 )) (( segid " " and resid 26 and name HH2 )) 6.000 4.500 0.000 peak 579 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.045 ppm2 7.107 CV 1 ASSI { 582} (( segid " " and resid 32 and name HA )) (( segid " " and resid 33 and name HN )) 2.500 0.800 0.800 peak 582 spectrum 1 weight 0.10000E+01 volume 0.23694E-02 ppm1 5.353 ppm2 8.604 CV 1 ASSI { 583} (( segid " " and resid 62 and name HA )) (( segid " " and resid 63 and name HN )) 2.400 2.400 3.600 peak 583 spectrum 1 weight 0.10000E+01 volume 0.28743E-02 ppm1 4.034 ppm2 7.481 CV 1 ASSI { 584} (( segid " " and resid 64 and name HA2 )) (( segid " " and resid 65 and name HN )) 2.500 2.500 3.500 peak 584 spectrum 1 weight 0.10000E+01 volume 0.23597E-02 ppm1 3.692 ppm2 7.932 CV 1 ASSI { 585} (( segid " " and resid 64 and name HA1 )) (( segid " " and resid 65 and name HN )) 2.400 2.400 3.600 peak 585 spectrum 1 weight 0.10000E+01 volume 0.29812E-02 ppm1 3.920 ppm2 7.933 CV 1 ASSI { 586} (( segid " " and resid 63 and name HA )) (( segid " " and resid 64 and name HN )) 2.400 2.400 3.600 peak 586 spectrum 1 weight 0.10000E+01 volume 0.34958E-02 ppm1 4.194 ppm2 7.653 CV 1 ASSI { 588} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HA )) 2.400 0.700 0.700 peak 588 spectrum 1 weight 0.10000E+01 volume 0.28452E-02 ppm1 2.801 ppm2 5.786 CV 1 ASSI { 590} (( segid " " and resid 25 and name HB2 )) ( segid " " and resid 25 and name HD% ) 2.500 0.800 0.800 peak 590 spectrum 1 weight 0.10000E+01 volume 0.23694E-02 ppm1 2.793 ppm2 7.162 CV 1 ASSI { 592} (( segid " " and resid 25 and name HB3 )) ( segid " " and resid 25 and name HD% ) 2.400 0.700 0.700 peak 592 spectrum 1 weight 0.10000E+01 volume 0.34376E-02 ppm1 2.532 ppm2 6.777 CV 1 ASSI { 593} (( segid " " and resid 20 and name HA )) ( segid " " and resid 25 and name HD% ) 2.500 2.500 3.500 peak 593 spectrum 1 weight 0.10000E+01 volume 0.26413E-02 ppm1 5.556 ppm2 7.162 CV 1 ASSI { 596} (( segid " " and resid 25 and name HA )) ( segid " " and resid 25 and name HD% ) 2.400 0.700 0.700 peak 596 spectrum 1 weight 0.10000E+01 volume 0.30103E-02 ppm1 5.787 ppm2 6.775 CV 1 ASSI { 597} (( segid " " and resid 20 and name HA )) (( segid " " and resid 25 and name HA )) 2.300 2.300 3.700 peak 597 spectrum 1 weight 0.10000E+01 volume 0.43406E-02 ppm1 5.558 ppm2 5.789 CV 1 ASSI { 599} (( segid " " and resid 57 and name HA )) (( segid " " and resid 57 and name HN )) 2.400 0.700 0.700 peak 599 spectrum 1 weight 0.10000E+01 volume 0.30200E-02 ppm1 3.584 ppm2 8.967 CV 1 ASSI { 600} (( segid " " and resid 57 and name HD3 )) (( segid " " and resid 57 and name HN )) 2.300 2.300 3.700 peak 600 spectrum 1 weight 0.10000E+01 volume 0.37289E-02 ppm1 3.159 ppm2 8.965 CV 1 OR { 600} (( segid " " and resid 57 and name HD2 )) (( segid " " and resid 57 and name HN )) ASSI { 610} (( segid " " and resid 12 and name HD22)) (( segid " " and resid 12 and name HD21)) 2.600 0.900 0.900 peak 610 spectrum 1 weight 0.10000E+01 volume 0.18450E-02 ppm1 6.854 ppm2 7.464 CV 1 ASSI { 612} (( segid " " and resid 10 and name HE22)) (( segid " " and resid 10 and name HE21)) 2.700 0.900 0.900 peak 612 spectrum 1 weight 0.10000E+01 volume 0.17285E-02 ppm1 6.798 ppm2 7.459 CV 1 ASSI { 613} (( segid " " and resid 104 and name HE22)) (( segid " " and resid 104 and name HE21)) 2.700 0.900 0.900 peak 613 spectrum 1 weight 0.10000E+01 volume 0.16508E-02 ppm1 6.567 ppm2 7.228 CV 1 ASSI { 614} ( segid " " and resid 18 and name HD% ) (( segid " " and resid 18 and name HZ )) 2.600 2.600 3.400 peak 614 spectrum 1 weight 0.10000E+01 volume 0.18159E-02 ppm1 6.932 ppm2 7.437 CV 1 ASSI { 615} (( segid " " and resid 24 and name HE22)) (( segid " " and resid 24 and name HE21)) 2.700 0.900 0.900 peak 615 spectrum 1 weight 0.10000E+01 volume 0.16605E-02 ppm1 6.953 ppm2 7.311 CV 1 ASSI { 618} (( segid " " and resid 5 and name HB )) (( segid " " and resid 6 and name HN )) 2.400 2.400 3.600 peak 618 spectrum 1 weight 0.10000E+01 volume 0.29909E-02 ppm1 3.639 ppm2 8.128 CV 1 ASSI { 620} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HN )) 2.500 0.800 0.800 peak 620 spectrum 1 weight 0.10000E+01 volume 0.25927E-02 ppm1 3.419 ppm2 8.131 CV 1 ASSI { 621} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HN )) 2.500 0.800 0.800 peak 621 spectrum 1 weight 0.10000E+01 volume 0.27287E-02 ppm1 2.279 ppm2 8.131 CV 1 ASSI { 624} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 7 and name HN )) 2.300 2.300 3.700 peak 624 spectrum 1 weight 0.10000E+01 volume 0.45446E-02 ppm1 2.285 ppm2 9.047 CV 1 ASSI { 625} (( segid " " and resid 59 and name HB2 )) (( segid " " and resid 59 and name HN )) 2.500 2.500 3.500 peak 625 spectrum 1 weight 0.10000E+01 volume 0.24859E-02 ppm1 3.108 ppm2 8.865 CV 1 ASSI { 628} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 56 and name HN )) 2.300 2.300 3.700 peak 628 spectrum 1 weight 0.10000E+01 volume 0.38260E-02 ppm1 3.004 ppm2 8.734 CV 1 ASSI { 629} (( segid " " and resid 95 and name HB2 )) (( segid " " and resid 95 and name HN )) 2.400 0.700 0.700 peak 629 spectrum 1 weight 0.10000E+01 volume 0.34473E-02 ppm1 1.568 ppm2 8.735 CV 1 ASSI { 630} (( segid " " and resid 95 and name HG2 )) (( segid " " and resid 95 and name HN )) 2.300 2.300 3.700 peak 630 spectrum 1 weight 0.10000E+01 volume 0.40008E-02 ppm1 1.985 ppm2 8.734 CV 1 ASSI { 636} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 17 and name HN )) 2.400 2.400 3.600 peak 636 spectrum 1 weight 0.10000E+01 volume 0.30686E-02 ppm1 1.173 ppm2 7.874 CV 1 ASSI { 637} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 17 and name HN )) 2.500 2.500 3.500 peak 637 spectrum 1 weight 0.10000E+01 volume 0.27287E-02 ppm1 1.369 ppm2 7.874 CV 1 ASSI { 641} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HN )) 2.500 2.500 3.500 peak 641 spectrum 1 weight 0.10000E+01 volume 0.27772E-02 ppm1 3.418 ppm2 6.557 CV 1 ASSI { 642} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HN )) 2.500 2.500 3.500 peak 642 spectrum 1 weight 0.10000E+01 volume 0.25442E-02 ppm1 2.587 ppm2 6.564 CV 1 ASSI { 643} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 16 and name HN )) 2.500 0.800 0.800 peak 643 spectrum 1 weight 0.10000E+01 volume 0.26316E-02 ppm1 3.401 ppm2 8.537 CV 1 ASSI { 644} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 16 and name HN )) 2.300 0.700 0.700 peak 644 spectrum 1 weight 0.10000E+01 volume 0.36124E-02 ppm1 2.599 ppm2 8.535 CV 1 ASSI { 646} (( segid " " and resid 14 and name HA1 )) (( segid " " and resid 15 and name HN )) 2.500 0.800 0.800 peak 646 spectrum 1 weight 0.10000E+01 volume 0.27384E-02 ppm1 4.442 ppm2 6.557 CV 1 ASSI { 647} (( segid " " and resid 14 and name HA2 )) (( segid " " and resid 15 and name HN )) 2.400 2.400 3.600 peak 647 spectrum 1 weight 0.10000E+01 volume 0.29035E-02 ppm1 3.637 ppm2 6.557 CV 1 ASSI { 648} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HN )) 2.400 2.400 3.600 peak 648 spectrum 1 weight 0.10000E+01 volume 0.35832E-02 ppm1 2.799 ppm2 8.438 CV 1 ASSI { 649} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 25 and name HN )) 2.400 2.400 3.600 peak 649 spectrum 1 weight 0.10000E+01 volume 0.28646E-02 ppm1 2.538 ppm2 8.438 CV 1 ASSI { 650} (( segid " " and resid 24 and name HA )) (( segid " " and resid 25 and name HN )) 2.500 0.800 0.800 peak 650 spectrum 1 weight 0.10000E+01 volume 0.23305E-02 ppm1 4.296 ppm2 8.437 CV 1 ASSI { 651} (( segid " " and resid 24 and name HG2 )) (( segid " " and resid 25 and name HN )) 2.400 2.400 3.600 peak 651 spectrum 1 weight 0.10000E+01 volume 0.35735E-02 ppm1 2.289 ppm2 8.440 CV 1 ASSI { 652} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 25 and name HN )) 2.400 2.400 3.600 peak 652 spectrum 1 weight 0.10000E+01 volume 0.31754E-02 ppm1 1.716 ppm2 8.438 CV 1 ASSI { 653} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 26 and name HN )) 2.400 2.400 3.600 peak 653 spectrum 1 weight 0.10000E+01 volume 0.28452E-02 ppm1 2.799 ppm2 9.355 CV 1 ASSI { 654} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 26 and name HN )) 2.300 2.300 3.700 peak 654 spectrum 1 weight 0.10000E+01 volume 0.37871E-02 ppm1 2.538 ppm2 9.352 CV 1 ASSI { 655} (( segid " " and resid 25 and name HA )) (( segid " " and resid 26 and name HN )) 2.500 0.800 0.800 peak 655 spectrum 1 weight 0.10000E+01 volume 0.22723E-02 ppm1 5.784 ppm2 9.357 CV 1 ASSI { 656} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 27 and name HN )) 2.400 2.400 3.600 peak 656 spectrum 1 weight 0.10000E+01 volume 0.35152E-02 ppm1 3.732 ppm2 9.169 CV 1 ASSI { 657} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 27 and name HN )) 2.400 0.700 0.700 peak 657 spectrum 1 weight 0.10000E+01 volume 0.33405E-02 ppm1 3.931 ppm2 9.165 CV 1 ASSI { 658} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 28 and name HN )) 2.400 0.700 0.700 peak 658 spectrum 1 weight 0.10000E+01 volume 0.32628E-02 ppm1 3.741 ppm2 9.958 CV 1 ASSI { 659} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 28 and name HN )) 2.100 2.100 3.900 peak 659 spectrum 1 weight 0.10000E+01 volume 0.77588E-02 ppm1 3.931 ppm2 9.958 CV 1 ASSI { 661} (( segid " " and resid 28 and name HG3 )) (( segid " " and resid 28 and name HN )) 2.500 2.500 3.500 peak 661 spectrum 1 weight 0.10000E+01 volume 0.26801E-02 ppm1 2.568 ppm2 9.955 CV 1 OR { 661} (( segid " " and resid 28 and name HG2 )) (( segid " " and resid 28 and name HN )) ASSI { 662} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HN )) 2.500 0.800 0.800 peak 662 spectrum 1 weight 0.10000E+01 volume 0.27675E-02 ppm1 2.209 ppm2 9.955 CV 1 ASSI { 663} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 28 and name HN )) 2.500 0.800 0.800 peak 663 spectrum 1 weight 0.10000E+01 volume 0.24762E-02 ppm1 2.139 ppm2 9.955 CV 1 ASSI { 664} (( segid " " and resid 28 and name HA )) (( segid " " and resid 29 and name HN )) 2.400 2.400 3.600 peak 664 spectrum 1 weight 0.10000E+01 volume 0.33307E-02 ppm1 3.991 ppm2 8.641 CV 1 ASSI { 665} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 29 and name HN )) 2.400 2.400 3.600 peak 665 spectrum 1 weight 0.10000E+01 volume 0.31462E-02 ppm1 2.150 ppm2 8.638 CV 1 ASSI { 667} (( segid " " and resid 28 and name HG2 )) (( segid " " and resid 29 and name HN )) 2.300 2.300 3.700 peak 667 spectrum 1 weight 0.10000E+01 volume 0.36803E-02 ppm1 2.556 ppm2 8.638 CV 1 OR { 667} (( segid " " and resid 28 and name HG3 )) (( segid " " and resid 29 and name HN )) ASSI { 668} (( segid " " and resid 91 and name HA )) (( segid " " and resid 92 and name HN )) 2.500 2.500 3.500 peak 668 spectrum 1 weight 0.10000E+01 volume 0.23985E-02 ppm1 4.675 ppm2 8.995 CV 1 ASSI { 669} (( segid " " and resid 91 and name HB3 )) (( segid " " and resid 92 and name HN )) 2.400 2.400 3.600 peak 669 spectrum 1 weight 0.10000E+01 volume 0.33502E-02 ppm1 2.771 ppm2 8.991 CV 1 ASSI { 670} (( segid " " and resid 91 and name HB2 )) (( segid " " and resid 92 and name HN )) 2.400 0.700 0.700 peak 670 spectrum 1 weight 0.10000E+01 volume 0.33793E-02 ppm1 2.819 ppm2 8.992 CV 1 ASSI { 671} (( segid " " and resid 92 and name HB2 )) (( segid " " and resid 93 and name HN )) 2.400 0.700 0.700 peak 671 spectrum 1 weight 0.10000E+01 volume 0.30103E-02 ppm1 2.138 ppm2 8.486 CV 1 OR { 671} (( segid " " and resid 92 and name HB3 )) (( segid " " and resid 93 and name HN )) ASSI { 672} (( segid " " and resid 92 and name HG3 )) (( segid " " and resid 93 and name HN )) 2.400 2.400 3.600 peak 672 spectrum 1 weight 0.10000E+01 volume 0.32628E-02 ppm1 2.413 ppm2 8.492 CV 1 OR { 672} (( segid " " and resid 92 and name HG2 )) (( segid " " and resid 93 and name HN )) ASSI { 673} (( segid " " and resid 92 and name HA )) (( segid " " and resid 93 and name HN )) 2.500 2.500 3.500 peak 673 spectrum 1 weight 0.10000E+01 volume 0.26219E-02 ppm1 4.253 ppm2 8.486 CV 1 ASSI { 675} (( segid " " and resid 26 and name HZ3 )) (( segid " " and resid 26 and name HH2 )) 2.600 0.800 0.800 peak 675 spectrum 1 weight 0.10000E+01 volume 0.20878E-02 ppm1 6.926 ppm2 7.107 CV 1 ASSI { 676} (( segid " " and resid 26 and name HZ3 )) (( segid " " and resid 26 and name HE3 )) 2.500 0.800 0.800 peak 676 spectrum 1 weight 0.10000E+01 volume 0.22820E-02 ppm1 6.919 ppm2 7.203 CV 1 ASSI { 677} (( segid " " and resid 26 and name HZ3 )) (( segid " " and resid 26 and name HZ2 )) 2.500 2.500 3.500 peak 677 spectrum 1 weight 0.10000E+01 volume 0.27093E-02 ppm1 6.926 ppm2 7.049 CV 1 ASSI { 678} (( segid " " and resid 26 and name HD1 )) (( segid " " and resid 26 and name HE1 )) 2.500 0.800 0.800 peak 678 spectrum 1 weight 0.10000E+01 volume 0.23500E-02 ppm1 6.919 ppm2 9.896 CV 1 ASSI { 679} (( segid " " and resid 26 and name HZ2 )) (( segid " " and resid 26 and name HE1 )) 2.500 0.800 0.800 peak 679 spectrum 1 weight 0.10000E+01 volume 0.27287E-02 ppm1 7.062 ppm2 9.894 CV 1 ASSI { 680} (( segid " " and resid 26 and name HD1 )) (( segid " " and resid 26 and name HN )) 2.500 0.800 0.800 peak 680 spectrum 1 weight 0.10000E+01 volume 0.25636E-02 ppm1 6.928 ppm2 9.353 CV 1 ASSI { 687} (( segid " " and resid 49 and name HB3 )) (( segid " " and resid 49 and name HB2 )) 2.600 0.800 0.800 peak 687 spectrum 1 weight 0.10000E+01 volume 0.21072E-02 ppm1 2.919 ppm2 2.338 CV 1 ASSI { 688} (( segid " " and resid 49 and name HB2 )) (( segid " " and resid 49 and name HA )) 2.400 0.700 0.700 peak 688 spectrum 1 weight 0.10000E+01 volume 0.29715E-02 ppm1 2.352 ppm2 5.752 CV 1 ASSI { 689} (( segid " " and resid 49 and name HB2 )) (( segid " " and resid 49 and name HN )) 2.500 2.500 3.500 peak 689 spectrum 1 weight 0.10000E+01 volume 0.26607E-02 ppm1 2.358 ppm2 8.837 CV 1 ASSI { 690} (( segid " " and resid 49 and name HB3 )) (( segid " " and resid 49 and name HN )) 2.400 0.700 0.700 peak 690 spectrum 1 weight 0.10000E+01 volume 0.28841E-02 ppm1 2.925 ppm2 8.837 CV 1 ASSI { 692} (( segid " " and resid 49 and name HB2 )) ( segid " " and resid 49 and name HD% ) 2.300 0.700 0.700 peak 692 spectrum 1 weight 0.10000E+01 volume 0.40785E-02 ppm1 2.336 ppm2 6.719 CV 1 ASSI { 694} (( segid " " and resid 17 and name HB2 )) ( segid " " and resid 17 and name HD% ) 2.400 0.700 0.700 peak 694 spectrum 1 weight 0.10000E+01 volume 0.32822E-02 ppm1 2.881 ppm2 6.695 CV 1 ASSI { 697} (( segid " " and resid 105 and name HB3 )) ( segid " " and resid 105 and name HD% ) 2.300 0.700 0.700 peak 697 spectrum 1 weight 0.10000E+01 volume 0.41853E-02 ppm1 3.013 ppm2 7.341 CV 1 ASSI { 698} (( segid " " and resid 105 and name HB2 )) ( segid " " and resid 105 and name HD% ) 2.300 0.600 0.600 peak 698 spectrum 1 weight 0.10000E+01 volume 0.44475E-02 ppm1 3.070 ppm2 7.340 CV 1 ASSI { 699} (( segid " " and resid 105 and name HA )) ( segid " " and resid 105 and name HD% ) 2.400 0.700 0.700 peak 699 spectrum 1 weight 0.10000E+01 volume 0.36026E-02 ppm1 4.359 ppm2 7.343 CV 1 ASSI { 702} ( segid " " and resid 105 and name HD% ) (( segid " " and resid 105 and name HN )) 2.500 2.500 3.500 peak 702 spectrum 1 weight 0.10000E+01 volume 0.24956E-02 ppm1 7.203 ppm2 7.633 CV 1 ASSI { 711} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HE3 )) 2.400 0.700 0.700 peak 711 spectrum 1 weight 0.10000E+01 volume 0.31462E-02 ppm1 5.864 ppm2 7.206 CV 1 ASSI { 713} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HA )) 2.500 0.800 0.800 peak 713 spectrum 1 weight 0.10000E+01 volume 0.25927E-02 ppm1 3.496 ppm2 5.869 CV 1 ASSI { 714} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HB2 )) 2.500 0.800 0.800 peak 714 spectrum 1 weight 0.10000E+01 volume 0.25830E-02 ppm1 3.501 ppm2 2.640 CV 1 ASSI { 720} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 17 and name HA )) 2.400 0.700 0.700 peak 720 spectrum 1 weight 0.10000E+01 volume 0.29909E-02 ppm1 2.884 ppm2 5.611 CV 1 ASSI { 721} (( segid " " and resid 16 and name HD3 )) (( segid " " and resid 16 and name HE )) 2.500 0.800 0.800 peak 721 spectrum 1 weight 0.10000E+01 volume 0.23014E-02 ppm1 2.841 ppm2 7.111 CV 1 OR { 721} (( segid " " and resid 16 and name HD2 )) (( segid " " and resid 16 and name HE )) ASSI { 722} (( segid " " and resid 55 and name HA )) (( segid " " and resid 56 and name HN )) 2.500 0.800 0.800 peak 722 spectrum 1 weight 0.10000E+01 volume 0.22237E-02 ppm1 6.094 ppm2 8.731 CV 1 ASSI { 723} (( segid " " and resid 54 and name HA )) (( segid " " and resid 55 and name HN )) 2.600 0.800 0.800 peak 723 spectrum 1 weight 0.10000E+01 volume 0.21849E-02 ppm1 5.056 ppm2 9.352 CV 1 ASSI { 724} (( segid " " and resid 19 and name HA )) (( segid " " and resid 20 and name HN )) 2.500 0.800 0.800 peak 724 spectrum 1 weight 0.10000E+01 volume 0.22626E-02 ppm1 5.667 ppm2 9.303 CV 1 ASSI { 725} ( segid " " and resid 4 and name HD1%) (( segid " " and resid 4 and name HN )) 2.400 0.700 0.700 peak 725 spectrum 1 weight 0.10000E+01 volume 0.30200E-02 ppm1 0.102 ppm2 8.348 CV 1 OR { 725} ( segid " " and resid 4 and name HD2%) (( segid " " and resid 4 and name HN )) ASSI { 727} (( segid " " and resid 55 and name HG )) (( segid " " and resid 55 and name HA )) 2.500 2.500 3.500 peak 727 spectrum 1 weight 0.10000E+01 volume 0.27869E-02 ppm1 1.586 ppm2 6.095 CV 1 ASSI { 728} ( segid " " and resid 55 and name HD2%) (( segid " " and resid 55 and name HA )) 2.500 0.800 0.800 peak 728 spectrum 1 weight 0.10000E+01 volume 0.26219E-02 ppm1 0.986 ppm2 6.095 CV 1 OR { 728} ( segid " " and resid 55 and name HD1%) (( segid " " and resid 55 and name HA )) ASSI { 729} (( segid " " and resid 55 and name HG )) ( segid " " and resid 55 and name HD2%) 2.600 0.800 0.800 peak 729 spectrum 1 weight 0.10000E+01 volume 0.21460E-02 ppm1 1.583 ppm2 0.973 CV 1 OR { 729} (( segid " " and resid 55 and name HG )) ( segid " " and resid 55 and name HD1%) ASSI { 730} (( segid " " and resid 55 and name HB3 )) ( segid " " and resid 55 and name HD2%) 2.500 0.800 0.800 peak 730 spectrum 1 weight 0.10000E+01 volume 0.24956E-02 ppm1 1.779 ppm2 0.973 CV 1 OR { 730} (( segid " " and resid 55 and name HB3 )) ( segid " " and resid 55 and name HD1%) ASSI { 733} (( segid " " and resid 55 and name HA )) (( segid " " and resid 55 and name HB2 )) 2.400 0.700 0.700 peak 733 spectrum 1 weight 0.10000E+01 volume 0.32045E-02 ppm1 6.103 ppm2 1.763 CV 1 OR { 733} (( segid " " and resid 55 and name HA )) (( segid " " and resid 55 and name HB3 )) ASSI { 734} ( segid " " and resid 55 and name HD2%) (( segid " " and resid 55 and name HN )) 2.300 0.700 0.700 peak 734 spectrum 1 weight 0.10000E+01 volume 0.37483E-02 ppm1 0.977 ppm2 9.350 CV 1 ASSI { 735} (( segid " " and resid 55 and name HG )) (( segid " " and resid 55 and name HN )) 2.500 2.500 3.500 peak 735 spectrum 1 weight 0.10000E+01 volume 0.27869E-02 ppm1 1.590 ppm2 9.347 CV 1 ASSI { 736} (( segid " " and resid 55 and name HB3 )) (( segid " " and resid 55 and name HN )) 2.500 0.800 0.800 peak 736 spectrum 1 weight 0.10000E+01 volume 0.26024E-02 ppm1 1.772 ppm2 9.349 CV 1 ASSI { 737} ( segid " " and resid 55 and name HD1%) (( segid " " and resid 56 and name HN )) 2.400 2.400 3.600 peak 737 spectrum 1 weight 0.10000E+01 volume 0.34667E-02 ppm1 0.988 ppm2 8.736 CV 1 OR { 737} ( segid " " and resid 55 and name HD2%) (( segid " " and resid 56 and name HN )) ASSI { 738} (( segid " " and resid 55 and name HG )) (( segid " " and resid 56 and name HN )) 2.300 0.700 0.700 peak 738 spectrum 1 weight 0.10000E+01 volume 0.39425E-02 ppm1 1.590 ppm2 8.735 CV 1 ASSI { 739} (( segid " " and resid 55 and name HB2 )) (( segid " " and resid 56 and name HN )) 2.400 0.700 0.700 peak 739 spectrum 1 weight 0.10000E+01 volume 0.31171E-02 ppm1 1.758 ppm2 8.735 CV 1 ASSI { 740} (( segid " " and resid 56 and name HB2 )) (( segid " " and resid 56 and name HN )) 2.400 2.400 3.600 peak 740 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 3.427 ppm2 8.730 CV 1 ASSI { 741} (( segid " " and resid 56 and name HB3 )) (( segid " " and resid 56 and name HN )) 2.400 2.400 3.600 peak 741 spectrum 1 weight 0.10000E+01 volume 0.33405E-02 ppm1 2.805 ppm2 8.731 CV 1 ASSI { 742} (( segid " " and resid 53 and name HA )) (( segid " " and resid 54 and name HN )) 2.500 0.800 0.800 peak 742 spectrum 1 weight 0.10000E+01 volume 0.23208E-02 ppm1 4.782 ppm2 8.818 CV 1 ASSI { 743} (( segid " " and resid 82 and name HA )) (( segid " " and resid 83 and name HN )) 2.600 0.800 0.800 peak 743 spectrum 1 weight 0.10000E+01 volume 0.20684E-02 ppm1 4.477 ppm2 8.211 CV 1 ASSI { 744} (( segid " " and resid 82 and name HB3 )) (( segid " " and resid 83 and name HN )) 2.500 0.800 0.800 peak 744 spectrum 1 weight 0.10000E+01 volume 0.26316E-02 ppm1 1.936 ppm2 8.203 CV 1 ASSI { 745} (( segid " " and resid 82 and name HB2 )) (( segid " " and resid 83 and name HN )) 2.500 0.800 0.800 peak 745 spectrum 1 weight 0.10000E+01 volume 0.26801E-02 ppm1 2.288 ppm2 8.203 CV 1 ASSI { 748} (( segid " " and resid 18 and name HA )) (( segid " " and resid 19 and name HN )) 2.500 0.800 0.800 peak 748 spectrum 1 weight 0.10000E+01 volume 0.25539E-02 ppm1 4.932 ppm2 9.139 CV 1 ASSI { 749} (( segid " " and resid 101 and name HA )) (( segid " " and resid 102 and name HN )) 2.600 0.800 0.800 peak 749 spectrum 1 weight 0.10000E+01 volume 0.20684E-02 ppm1 4.915 ppm2 9.336 CV 1 ASSI { 754} ( segid " " and resid 21 and name HB% ) (( segid " " and resid 22 and name HN )) 2.400 0.700 0.700 peak 754 spectrum 1 weight 0.10000E+01 volume 0.35929E-02 ppm1 1.137 ppm2 10.050 CV 1 ASSI { 757} (( segid " " and resid 29 and name HA )) (( segid " " and resid 30 and name HN )) 2.400 0.700 0.700 peak 757 spectrum 1 weight 0.10000E+01 volume 0.30394E-02 ppm1 4.517 ppm2 7.649 CV 1 ASSI { 758} (( segid " " and resid 30 and name HA )) (( segid " " and resid 31 and name HN )) 2.400 2.400 3.600 peak 758 spectrum 1 weight 0.10000E+01 volume 0.28549E-02 ppm1 4.499 ppm2 6.904 CV 1 ASSI { 761} (( segid " " and resid 31 and name HA )) (( segid " " and resid 32 and name HN )) 2.500 0.800 0.800 peak 761 spectrum 1 weight 0.10000E+01 volume 0.25927E-02 ppm1 4.011 ppm2 7.628 CV 1 ASSI { 762} ( segid " " and resid 31 and name HD2%) (( segid " " and resid 32 and name HN )) 2.500 2.500 3.500 peak 762 spectrum 1 weight 0.10000E+01 volume 0.26801E-02 ppm1 -0.977 ppm2 7.628 CV 1 ASSI { 763} (( segid " " and resid 34 and name HB2 )) (( segid " " and resid 35 and name HN )) 2.300 2.300 3.700 peak 763 spectrum 1 weight 0.10000E+01 volume 0.40202E-02 ppm1 2.968 ppm2 9.073 CV 1 ASSI { 764} (( segid " " and resid 34 and name HB3 )) (( segid " " and resid 35 and name HN )) 2.300 0.600 0.600 peak 764 spectrum 1 weight 0.10000E+01 volume 0.45349E-02 ppm1 2.612 ppm2 9.068 CV 1 ASSI { 765} (( segid " " and resid 35 and name HA )) (( segid " " and resid 36 and name HN )) 2.400 2.400 3.600 peak 765 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 4.673 ppm2 8.241 CV 1 ASSI { 766} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 36 and name HN )) 2.500 2.500 3.500 peak 766 spectrum 1 weight 0.10000E+01 volume 0.26122E-02 ppm1 1.643 ppm2 8.235 CV 1 ASSI { 768} ( segid " " and resid 35 and name HD2%) (( segid " " and resid 36 and name HN )) 2.400 2.400 3.600 peak 768 spectrum 1 weight 0.10000E+01 volume 0.34084E-02 ppm1 0.982 ppm2 8.238 CV 1 OR { 768} ( segid " " and resid 35 and name HD1%) (( segid " " and resid 36 and name HN )) ASSI { 770} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 36 and name HN )) 2.400 0.700 0.700 peak 770 spectrum 1 weight 0.10000E+01 volume 0.30103E-02 ppm1 1.405 ppm2 8.242 CV 1 ASSI { 775} (( segid " " and resid 50 and name HA )) (( segid " " and resid 51 and name HN )) 2.600 0.800 0.800 peak 775 spectrum 1 weight 0.10000E+01 volume 0.20198E-02 ppm1 4.451 ppm2 9.466 CV 1 ASSI { 776} (( segid " " and resid 49 and name HA )) (( segid " " and resid 50 and name HN )) 2.500 0.800 0.800 peak 776 spectrum 1 weight 0.10000E+01 volume 0.22334E-02 ppm1 5.763 ppm2 8.422 CV 1 ASSI { 777} (( segid " " and resid 49 and name HB3 )) (( segid " " and resid 50 and name HN )) 2.300 2.300 3.700 peak 777 spectrum 1 weight 0.10000E+01 volume 0.39814E-02 ppm1 2.925 ppm2 8.422 CV 1 ASSI { 778} (( segid " " and resid 49 and name HB2 )) (( segid " " and resid 50 and name HN )) 2.300 0.700 0.700 peak 778 spectrum 1 weight 0.10000E+01 volume 0.38066E-02 ppm1 2.358 ppm2 8.426 CV 1 ASSI { 779} (( segid " " and resid 104 and name HG3 )) (( segid " " and resid 104 and name HE22)) 2.300 2.300 3.700 peak 779 spectrum 1 weight 0.10000E+01 volume 0.39328E-02 ppm1 2.248 ppm2 6.572 CV 1 OR { 779} (( segid " " and resid 104 and name HG2 )) (( segid " " and resid 104 and name HE22)) ASSI { 780} (( segid " " and resid 104 and name HG3 )) (( segid " " and resid 104 and name HE21)) 2.500 0.800 0.800 peak 780 spectrum 1 weight 0.10000E+01 volume 0.24471E-02 ppm1 2.250 ppm2 7.227 CV 1 OR { 780} (( segid " " and resid 104 and name HG2 )) (( segid " " and resid 104 and name HE21)) ASSI { 781} (( segid " " and resid 102 and name HB2 )) (( segid " " and resid 102 and name HD21)) 2.400 2.400 3.600 peak 781 spectrum 1 weight 0.10000E+01 volume 0.28452E-02 ppm1 3.222 ppm2 7.632 CV 1 ASSI { 782} (( segid " " and resid 102 and name HB3 )) (( segid " " and resid 102 and name HD21)) 2.400 2.400 3.600 peak 782 spectrum 1 weight 0.10000E+01 volume 0.29132E-02 ppm1 2.815 ppm2 7.630 CV 1 ASSI { 783} (( segid " " and resid 102 and name HA )) (( segid " " and resid 102 and name HD21)) 2.500 2.500 3.500 peak 783 spectrum 1 weight 0.10000E+01 volume 0.26996E-02 ppm1 4.802 ppm2 7.630 CV 1 ASSI { 784} (( segid " " and resid 102 and name HB2 )) (( segid " " and resid 102 and name HD22)) 2.400 2.400 3.600 peak 784 spectrum 1 weight 0.10000E+01 volume 0.29715E-02 ppm1 3.238 ppm2 6.611 CV 1 ASSI { 785} (( segid " " and resid 102 and name HB3 )) (( segid " " and resid 102 and name HD22)) 2.400 2.400 3.600 peak 785 spectrum 1 weight 0.10000E+01 volume 0.30200E-02 ppm1 2.838 ppm2 6.611 CV 1 ASSI { 787} (( segid " " and resid 102 and name HD22)) (( segid " " and resid 102 and name HD21)) 2.600 0.900 0.900 peak 787 spectrum 1 weight 0.10000E+01 volume 0.17965E-02 ppm1 6.604 ppm2 7.629 CV 1 ASSI { 788} (( segid " " and resid 65 and name HA2 )) (( segid " " and resid 66 and name HN )) 2.500 2.500 3.500 peak 788 spectrum 1 weight 0.10000E+01 volume 0.23888E-02 ppm1 3.178 ppm2 8.329 CV 1 ASSI { 789} (( segid " " and resid 65 and name HA1 )) (( segid " " and resid 66 and name HN )) 2.500 2.500 3.500 peak 789 spectrum 1 weight 0.10000E+01 volume 0.22237E-02 ppm1 3.454 ppm2 8.330 CV 1 ASSI { 790} (( segid " " and resid 52 and name HA2 )) (( segid " " and resid 52 and name HN )) 2.600 0.800 0.800 peak 790 spectrum 1 weight 0.10000E+01 volume 0.20684E-02 ppm1 3.424 ppm2 7.837 CV 1 ASSI { 792} (( segid " " and resid 52 and name HA1 )) (( segid " " and resid 52 and name HN )) 2.500 0.800 0.800 peak 792 spectrum 1 weight 0.10000E+01 volume 0.23791E-02 ppm1 4.054 ppm2 7.837 CV 1 ASSI { 793} (( segid " " and resid 51 and name HA )) (( segid " " and resid 52 and name HN )) 2.500 2.500 3.500 peak 793 spectrum 1 weight 0.10000E+01 volume 0.22626E-02 ppm1 3.888 ppm2 7.843 CV 1 ASSI { 796} (( segid " " and resid 52 and name HA1 )) (( segid " " and resid 53 and name HN )) 2.400 2.400 3.600 peak 796 spectrum 1 weight 0.10000E+01 volume 0.33016E-02 ppm1 4.054 ppm2 7.624 CV 1 ASSI { 797} (( segid " " and resid 36 and name HB2 )) (( segid " " and resid 36 and name HN )) 2.400 0.700 0.700 peak 797 spectrum 1 weight 0.10000E+01 volume 0.35250E-02 ppm1 3.428 ppm2 8.241 CV 1 ASSI { 798} (( segid " " and resid 36 and name HB3 )) (( segid " " and resid 36 and name HN )) 2.500 2.500 3.500 peak 798 spectrum 1 weight 0.10000E+01 volume 0.24665E-02 ppm1 3.212 ppm2 8.241 CV 1 ASSI { 799} (( segid " " and resid 36 and name HB2 )) (( segid " " and resid 37 and name HN )) 2.400 0.700 0.700 peak 799 spectrum 1 weight 0.10000E+01 volume 0.28355E-02 ppm1 3.428 ppm2 8.031 CV 1 ASSI { 800} (( segid " " and resid 37 and name HA2 )) (( segid " " and resid 37 and name HN )) 2.500 0.800 0.800 peak 800 spectrum 1 weight 0.10000E+01 volume 0.22820E-02 ppm1 3.973 ppm2 8.031 CV 1 ASSI { 801} (( segid " " and resid 36 and name HA )) (( segid " " and resid 37 and name HN )) 2.400 2.400 3.600 peak 801 spectrum 1 weight 0.10000E+01 volume 0.31560E-02 ppm1 5.017 ppm2 8.030 CV 1 ASSI { 803} (( segid " " and resid 62 and name HB2 )) (( segid " " and resid 62 and name HN )) 2.600 0.800 0.800 peak 803 spectrum 1 weight 0.10000E+01 volume 0.21169E-02 ppm1 1.982 ppm2 7.822 CV 1 ASSI { 804} (( segid " " and resid 62 and name HB3 )) (( segid " " and resid 62 and name HN )) 2.500 0.800 0.800 peak 804 spectrum 1 weight 0.10000E+01 volume 0.23888E-02 ppm1 1.816 ppm2 7.822 CV 1 ASSI { 805} (( segid " " and resid 62 and name HG2 )) (( segid " " and resid 62 and name HN )) 2.400 2.400 3.600 peak 805 spectrum 1 weight 0.10000E+01 volume 0.28549E-02 ppm1 1.632 ppm2 7.827 CV 1 OR { 805} (( segid " " and resid 62 and name HG3 )) (( segid " " and resid 62 and name HN )) ASSI { 806} (( segid " " and resid 84 and name HB3 )) ( segid " " and resid 89 and name HE% ) 2.400 2.400 3.600 peak 806 spectrum 1 weight 0.10000E+01 volume 0.31462E-02 ppm1 1.616 ppm2 7.237 CV 1 OR { 806} (( segid " " and resid 57 and name HG2 )) ( segid " " and resid 89 and name HE% ) ASSI { 807} (( segid " " and resid 62 and name HB3 )) (( segid " " and resid 62 and name HE )) 2.300 2.300 3.700 peak 807 spectrum 1 weight 0.10000E+01 volume 0.36415E-02 ppm1 1.803 ppm2 7.238 CV 1 ASSI { 808} (( segid " " and resid 62 and name HB2 )) (( segid " " and resid 62 and name HE )) 2.300 2.300 3.700 peak 808 spectrum 1 weight 0.10000E+01 volume 0.36318E-02 ppm1 1.960 ppm2 7.239 CV 1 ASSI { 809} (( segid " " and resid 62 and name HB2 )) (( segid " " and resid 63 and name HN )) 2.500 0.800 0.800 peak 809 spectrum 1 weight 0.10000E+01 volume 0.26316E-02 ppm1 1.972 ppm2 7.480 CV 1 ASSI { 812} (( segid " " and resid 62 and name HD3 )) (( segid " " and resid 62 and name HE )) 2.500 0.800 0.800 peak 812 spectrum 1 weight 0.10000E+01 volume 0.25830E-02 ppm1 3.193 ppm2 7.235 CV 1 OR { 812} (( segid " " and resid 62 and name HD2 )) (( segid " " and resid 62 and name HE )) ASSI { 813} (( segid " " and resid 36 and name HB2 )) (( segid " " and resid 38 and name HN )) 2.500 0.800 0.800 peak 813 spectrum 1 weight 0.10000E+01 volume 0.27384E-02 ppm1 3.430 ppm2 8.865 CV 1 ASSI { 814} (( segid " " and resid 37 and name HA2 )) (( segid " " and resid 38 and name HN )) 2.400 2.400 3.600 peak 814 spectrum 1 weight 0.10000E+01 volume 0.30103E-02 ppm1 3.974 ppm2 8.865 CV 1 ASSI { 817} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 39 and name HN )) 2.500 0.800 0.800 peak 817 spectrum 1 weight 0.10000E+01 volume 0.24471E-02 ppm1 3.265 ppm2 8.782 CV 1 ASSI { 818} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 39 and name HN )) 2.500 0.800 0.800 peak 818 spectrum 1 weight 0.10000E+01 volume 0.26024E-02 ppm1 3.105 ppm2 8.781 CV 1 ASSI { 819} (( segid " " and resid 39 and name HB2 )) (( segid " " and resid 39 and name HN )) 2.400 2.400 3.600 peak 819 spectrum 1 weight 0.10000E+01 volume 0.30103E-02 ppm1 2.070 ppm2 8.783 CV 1 ASSI { 820} (( segid " " and resid 39 and name HB2 )) (( segid " " and resid 39 and name HN )) 2.500 0.800 0.800 peak 820 spectrum 1 weight 0.10000E+01 volume 0.23791E-02 ppm1 1.827 ppm2 8.783 CV 1 OR { 820} (( segid " " and resid 39 and name HG2 )) (( segid " " and resid 39 and name HN )) ASSI { 827} (( segid " " and resid 94 and name HA )) (( segid " " and resid 95 and name HN )) 2.500 0.800 0.800 peak 827 spectrum 1 weight 0.10000E+01 volume 0.23208E-02 ppm1 4.032 ppm2 8.736 CV 1 ASSI { 829} (( segid " " and resid 99 and name HG2 )) (( segid " " and resid 99 and name HE )) 2.500 0.800 0.800 peak 829 spectrum 1 weight 0.10000E+01 volume 0.26510E-02 ppm1 1.441 ppm2 7.368 CV 1 OR { 829} (( segid " " and resid 99 and name HG3 )) (( segid " " and resid 99 and name HE )) ASSI { 830} (( segid " " and resid 99 and name HB2 )) (( segid " " and resid 99 and name HE )) 2.400 0.700 0.700 peak 830 spectrum 1 weight 0.10000E+01 volume 0.33987E-02 ppm1 1.827 ppm2 7.366 CV 1 OR { 830} (( segid " " and resid 39 and name HG3 )) (( segid " " and resid 39 and name HE )) OR { 830} (( segid " " and resid 39 and name HG2 )) (( segid " " and resid 39 and name HE )) ASSI { 831} (( segid " " and resid 99 and name HG3 )) (( segid " " and resid 99 and name HN )) 2.500 0.800 0.800 peak 831 spectrum 1 weight 0.10000E+01 volume 0.24471E-02 ppm1 1.440 ppm2 8.844 CV 1 ASSI { 832} (( segid " " and resid 24 and name HG3 )) (( segid " " and resid 25 and name HN )) 2.400 2.400 3.600 peak 832 spectrum 1 weight 0.10000E+01 volume 0.30394E-02 ppm1 2.153 ppm2 8.440 CV 1 ASSI { 833} (( segid " " and resid 24 and name HG2 )) (( segid " " and resid 24 and name HE21)) 2.500 2.500 3.500 peak 833 spectrum 1 weight 0.10000E+01 volume 0.27869E-02 ppm1 2.292 ppm2 7.313 CV 1 ASSI { 834} (( segid " " and resid 24 and name HG3 )) (( segid " " and resid 24 and name HE21)) 2.400 2.400 3.600 peak 834 spectrum 1 weight 0.10000E+01 volume 0.28452E-02 ppm1 2.153 ppm2 7.317 CV 1 ASSI { 835} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HE21)) 2.400 2.400 3.600 peak 835 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 1.718 ppm2 7.313 CV 1 OR { 835} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 24 and name HE21)) ASSI { 836} (( segid " " and resid 24 and name HG2 )) (( segid " " and resid 24 and name HE22)) 2.400 2.400 3.600 peak 836 spectrum 1 weight 0.10000E+01 volume 0.32336E-02 ppm1 2.290 ppm2 6.956 CV 1 ASSI { 837} (( segid " " and resid 24 and name HG3 )) (( segid " " and resid 24 and name HE22)) 2.300 2.300 3.700 peak 837 spectrum 1 weight 0.10000E+01 volume 0.45446E-02 ppm1 2.153 ppm2 6.963 CV 1 ASSI { 838} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HE22)) 2.300 2.300 3.700 peak 838 spectrum 1 weight 0.10000E+01 volume 0.37386E-02 ppm1 1.718 ppm2 6.958 CV 1 OR { 838} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 24 and name HE22)) ASSI { 841} (( segid " " and resid 38 and name HA )) (( segid " " and resid 39 and name HN )) 2.500 2.500 3.500 peak 841 spectrum 1 weight 0.10000E+01 volume 0.25733E-02 ppm1 4.546 ppm2 8.779 CV 1 ASSI { 843} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HD21)) 2.400 2.400 3.600 peak 843 spectrum 1 weight 0.10000E+01 volume 0.29909E-02 ppm1 2.663 ppm2 7.466 CV 1 ASSI { 844} (( segid " " and resid 10 and name HG2 )) (( segid " " and resid 10 and name HE21)) 2.400 2.400 3.600 peak 844 spectrum 1 weight 0.10000E+01 volume 0.29326E-02 ppm1 2.262 ppm2 7.458 CV 1 ASSI { 845} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 12 and name HD21)) 2.400 2.400 3.600 peak 845 spectrum 1 weight 0.10000E+01 volume 0.32045E-02 ppm1 2.535 ppm2 7.464 CV 1 ASSI { 846} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HD22)) 2.300 2.300 3.700 peak 846 spectrum 1 weight 0.10000E+01 volume 0.39814E-02 ppm1 2.653 ppm2 6.847 CV 1 ASSI { 847} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 12 and name HD22)) 2.300 2.300 3.700 peak 847 spectrum 1 weight 0.10000E+01 volume 0.45834E-02 ppm1 2.512 ppm2 6.848 CV 1 ASSI { 849} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HN )) 2.500 0.800 0.800 peak 849 spectrum 1 weight 0.10000E+01 volume 0.26801E-02 ppm1 4.714 ppm2 8.289 CV 1 ASSI { 851} (( segid " " and resid 11 and name HB2 )) (( segid " " and resid 11 and name HN )) 2.400 2.400 3.600 peak 851 spectrum 1 weight 0.10000E+01 volume 0.30880E-02 ppm1 2.514 ppm2 8.286 CV 1 ASSI { 852} (( segid " " and resid 11 and name HB3 )) (( segid " " and resid 11 and name HN )) 2.400 2.400 3.600 peak 852 spectrum 1 weight 0.10000E+01 volume 0.35832E-02 ppm1 2.440 ppm2 8.286 CV 1 ASSI { 853} (( segid " " and resid 11 and name HG3 )) (( segid " " and resid 11 and name HN )) 2.500 0.800 0.800 peak 853 spectrum 1 weight 0.10000E+01 volume 0.22917E-02 ppm1 2.305 ppm2 8.286 CV 1 ASSI { 854} (( segid " " and resid 11 and name HG2 )) (( segid " " and resid 12 and name HN )) 2.400 2.400 3.600 peak 854 spectrum 1 weight 0.10000E+01 volume 0.28258E-02 ppm1 2.305 ppm2 8.649 CV 1 ASSI { 855} (( segid " " and resid 11 and name HB3 )) (( segid " " and resid 12 and name HN )) 2.500 2.500 3.500 peak 855 spectrum 1 weight 0.10000E+01 volume 0.26024E-02 ppm1 2.440 ppm2 8.644 CV 1 ASSI { 856} (( segid " " and resid 11 and name HB2 )) (( segid " " and resid 12 and name HN )) 2.500 2.500 3.500 peak 856 spectrum 1 weight 0.10000E+01 volume 0.25733E-02 ppm1 2.514 ppm2 8.647 CV 1 ASSI { 862} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HB3 )) 2.500 0.800 0.800 peak 862 spectrum 1 weight 0.10000E+01 volume 0.22917E-02 ppm1 3.416 ppm2 2.274 CV 1 ASSI { 863} (( segid " " and resid 89 and name HB3 )) (( segid " " and resid 90 and name HN )) 2.400 0.700 0.700 peak 863 spectrum 1 weight 0.10000E+01 volume 0.32336E-02 ppm1 3.046 ppm2 8.513 CV 1 ASSI { 864} (( segid " " and resid 89 and name HB2 )) (( segid " " and resid 90 and name HN )) 2.400 0.700 0.700 peak 864 spectrum 1 weight 0.10000E+01 volume 0.32142E-02 ppm1 3.243 ppm2 8.510 CV 1 ASSI { 865} (( segid " " and resid 89 and name HA )) (( segid " " and resid 90 and name HN )) 2.500 2.500 3.500 peak 865 spectrum 1 weight 0.10000E+01 volume 0.23208E-02 ppm1 4.701 ppm2 8.513 CV 1 ASSI { 866} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 19 and name HG )) 2.400 0.700 0.700 peak 866 spectrum 1 weight 0.10000E+01 volume 0.31754E-02 ppm1 1.316 ppm2 0.880 CV 1 ASSI { 867} (( segid " " and resid 19 and name HB3 )) ( segid " " and resid 19 and name HD2%) 2.400 0.700 0.700 peak 867 spectrum 1 weight 0.10000E+01 volume 0.30977E-02 ppm1 1.316 ppm2 0.999 CV 1 ASSI { 874} (( segid " " and resid 19 and name HA )) (( segid " " and resid 19 and name HG )) 2.400 0.700 0.700 peak 874 spectrum 1 weight 0.10000E+01 volume 0.30977E-02 ppm1 5.690 ppm2 0.880 CV 1 ASSI { 876} ( segid " " and resid 19 and name HD1%) (( segid " " and resid 19 and name HA )) 2.200 0.600 0.600 peak 876 spectrum 1 weight 0.10000E+01 volume 0.52243E-02 ppm1 1.666 ppm2 5.665 CV 1 ASSI { 877} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 19 and name HA )) 2.400 0.700 0.700 peak 877 spectrum 1 weight 0.10000E+01 volume 0.31462E-02 ppm1 1.297 ppm2 5.665 CV 1 ASSI { 880} (( segid " " and resid 19 and name HG )) (( segid " " and resid 19 and name HN )) 2.300 2.300 3.700 peak 880 spectrum 1 weight 0.10000E+01 volume 0.37871E-02 ppm1 0.878 ppm2 9.148 CV 1 ASSI { 881} ( segid " " and resid 19 and name HD2%) (( segid " " and resid 19 and name HN )) 2.400 2.400 3.600 peak 881 spectrum 1 weight 0.10000E+01 volume 0.30491E-02 ppm1 1.002 ppm2 9.143 CV 1 OR { 881} ( segid " " and resid 19 and name HD1%) (( segid " " and resid 19 and name HN )) ASSI { 882} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 19 and name HN )) 2.300 2.300 3.700 peak 882 spectrum 1 weight 0.10000E+01 volume 0.40105E-02 ppm1 1.318 ppm2 9.143 CV 1 ASSI { 884} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 19 and name HN )) 2.400 2.400 3.600 peak 884 spectrum 1 weight 0.10000E+01 volume 0.29326E-02 ppm1 1.858 ppm2 9.137 CV 1 ASSI { 887} ( segid " " and resid 19 and name HD1%) (( segid " " and resid 20 and name HN )) 2.300 0.700 0.700 peak 887 spectrum 1 weight 0.10000E+01 volume 0.40785E-02 ppm1 1.667 ppm2 9.311 CV 1 ASSI { 888} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 20 and name HN )) 2.400 2.400 3.600 peak 888 spectrum 1 weight 0.10000E+01 volume 0.31657E-02 ppm1 1.297 ppm2 9.306 CV 1 ASSI { 890} (( segid " " and resid 19 and name HG )) (( segid " " and resid 20 and name HN )) 2.400 2.400 3.600 peak 890 spectrum 1 weight 0.10000E+01 volume 0.28064E-02 ppm1 0.878 ppm2 9.311 CV 1 ASSI { 891} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HN )) 2.400 2.400 3.600 peak 891 spectrum 1 weight 0.10000E+01 volume 0.32531E-02 ppm1 1.859 ppm2 9.303 CV 1 ASSI { 892} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HN )) 2.300 0.700 0.700 peak 892 spectrum 1 weight 0.10000E+01 volume 0.37386E-02 ppm1 1.670 ppm2 9.303 CV 1 ASSI { 893} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 20 and name HN )) 2.300 2.300 3.700 peak 893 spectrum 1 weight 0.10000E+01 volume 0.44183E-02 ppm1 1.242 ppm2 9.303 CV 1 ASSI { 896} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HN )) 2.300 2.300 3.700 peak 896 spectrum 1 weight 0.10000E+01 volume 0.40688E-02 ppm1 0.898 ppm2 9.303 CV 1 ASSI { 897} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 21 and name HN )) 2.400 2.400 3.600 peak 897 spectrum 1 weight 0.10000E+01 volume 0.36026E-02 ppm1 1.149 ppm2 9.132 CV 1 ASSI { 898} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 21 and name HN )) 2.400 2.400 3.600 peak 898 spectrum 1 weight 0.10000E+01 volume 0.32336E-02 ppm1 1.242 ppm2 9.134 CV 1 ASSI { 899} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 21 and name HN )) 2.400 2.400 3.600 peak 899 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 1.013 ppm2 9.136 CV 1 ASSI { 900} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 21 and name HN )) 2.300 2.300 3.700 peak 900 spectrum 1 weight 0.10000E+01 volume 0.40785E-02 ppm1 0.898 ppm2 9.134 CV 1 ASSI { 906} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 20 and name HA )) 2.300 2.300 3.700 peak 906 spectrum 1 weight 0.10000E+01 volume 0.37483E-02 ppm1 1.013 ppm2 5.564 CV 1 ASSI { 907} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HA )) 2.200 2.200 3.800 peak 907 spectrum 1 weight 0.10000E+01 volume 0.59623E-02 ppm1 1.149 ppm2 5.559 CV 1 ASSI { 908} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 20 and name HA )) 2.300 2.300 3.700 peak 908 spectrum 1 weight 0.10000E+01 volume 0.37871E-02 ppm1 1.242 ppm2 5.559 CV 1 ASSI { 909} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HA )) 2.400 0.700 0.700 peak 909 spectrum 1 weight 0.10000E+01 volume 0.35444E-02 ppm1 1.670 ppm2 5.559 CV 1 ASSI { 911} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 26 and name HD1 )) 2.400 2.400 3.600 peak 911 spectrum 1 weight 0.10000E+01 volume 0.32531E-02 ppm1 1.672 ppm2 6.909 CV 1 ASSI { 912} (( segid " " and resid 4 and name HB2 )) ( segid " " and resid 18 and name HD% ) 2.300 2.300 3.700 peak 912 spectrum 1 weight 0.10000E+01 volume 0.43795E-02 ppm1 1.220 ppm2 6.917 CV 1 OR { 912} ( segid " " and resid 98 and name HG2%) ( segid " " and resid 20 and name HZ% ) OR { 912} (( segid " " and resid 4 and name HB2 )) ( segid " " and resid 20 and name HZ% ) ASSI { 914} ( segid " " and resid 19 and name HD2%) (( segid " " and resid 31 and name HN )) 2.400 2.400 3.600 peak 914 spectrum 1 weight 0.10000E+01 volume 0.32433E-02 ppm1 0.990 ppm2 6.913 CV 1 ASSI { 915} ( segid " " and resid 100 and name HD2%) ( segid " " and resid 20 and name HZ% ) 2.400 0.700 0.700 peak 915 spectrum 1 weight 0.10000E+01 volume 0.32725E-02 ppm1 0.885 ppm2 6.931 CV 1 ASSI { 917} (( segid " " and resid 13 and name HA )) (( segid " " and resid 13 and name HN )) 6.000 4.500 0.000 peak 917 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.889 ppm2 8.183 CV 1 ASSI { 918} (( segid " " and resid 13 and name HB )) (( segid " " and resid 13 and name HN )) 2.400 0.700 0.700 peak 918 spectrum 1 weight 0.10000E+01 volume 0.31074E-02 ppm1 1.156 ppm2 8.184 CV 1 ASSI { 919} (( segid " " and resid 13 and name HG12)) (( segid " " and resid 13 and name HN )) 2.400 2.400 3.600 peak 919 spectrum 1 weight 0.10000E+01 volume 0.32919E-02 ppm1 1.104 ppm2 8.182 CV 1 ASSI { 920} ( segid " " and resid 13 and name HG2%) (( segid " " and resid 13 and name HN )) 2.300 2.300 3.700 peak 920 spectrum 1 weight 0.10000E+01 volume 0.41756E-02 ppm1 0.484 ppm2 8.190 CV 1 ASSI { 921} ( segid " " and resid 13 and name HD1%) (( segid " " and resid 13 and name HN )) 2.400 0.700 0.700 peak 921 spectrum 1 weight 0.10000E+01 volume 0.34278E-02 ppm1 0.180 ppm2 8.187 CV 1 ASSI { 922} (( segid " " and resid 13 and name HG13)) (( segid " " and resid 13 and name HN )) 2.300 2.300 3.700 peak 922 spectrum 1 weight 0.10000E+01 volume 0.37483E-02 ppm1 -0.576 ppm2 8.179 CV 1 ASSI { 923} ( segid " " and resid 13 and name HD1%) (( segid " " and resid 13 and name HG13)) 2.500 0.800 0.800 peak 923 spectrum 1 weight 0.10000E+01 volume 0.26122E-02 ppm1 0.181 ppm2 -0.582 CV 1 ASSI { 924} ( segid " " and resid 13 and name HG2%) (( segid " " and resid 13 and name HG13)) 2.400 0.700 0.700 peak 924 spectrum 1 weight 0.10000E+01 volume 0.31268E-02 ppm1 0.490 ppm2 -0.582 CV 1 ASSI { 925} (( segid " " and resid 13 and name HG12)) (( segid " " and resid 13 and name HG13)) 2.500 0.800 0.800 peak 925 spectrum 1 weight 0.10000E+01 volume 0.25442E-02 ppm1 1.083 ppm2 -0.582 CV 1 ASSI { 926} (( segid " " and resid 13 and name HB )) (( segid " " and resid 13 and name HG13)) 2.400 0.700 0.700 peak 926 spectrum 1 weight 0.10000E+01 volume 0.33307E-02 ppm1 1.162 ppm2 -0.582 CV 1 ASSI { 927} (( segid " " and resid 13 and name HG12)) ( segid " " and resid 13 and name HD1%) 2.500 0.800 0.800 peak 927 spectrum 1 weight 0.10000E+01 volume 0.23014E-02 ppm1 1.083 ppm2 0.178 CV 1 ASSI { 928} (( segid " " and resid 13 and name HB )) ( segid " " and resid 13 and name HD1%) 2.500 0.800 0.800 peak 928 spectrum 1 weight 0.10000E+01 volume 0.23985E-02 ppm1 1.162 ppm2 0.183 CV 1 ASSI { 929} ( segid " " and resid 13 and name HG2%) ( segid " " and resid 13 and name HD1%) 2.600 0.800 0.800 peak 929 spectrum 1 weight 0.10000E+01 volume 0.21266E-02 ppm1 0.490 ppm2 0.180 CV 1 ASSI { 930} (( segid " " and resid 13 and name HA )) (( segid " " and resid 13 and name HG13)) 2.400 0.700 0.700 peak 930 spectrum 1 weight 0.10000E+01 volume 0.35444E-02 ppm1 3.872 ppm2 -0.582 CV 1 ASSI { 931} (( segid " " and resid 13 and name HA )) ( segid " " and resid 13 and name HD1%) 2.300 2.300 3.700 peak 931 spectrum 1 weight 0.10000E+01 volume 0.36318E-02 ppm1 3.862 ppm2 0.183 CV 1 ASSI { 932} (( segid " " and resid 13 and name HA )) ( segid " " and resid 13 and name HG2%) 2.500 0.800 0.800 peak 932 spectrum 1 weight 0.10000E+01 volume 0.27675E-02 ppm1 3.862 ppm2 0.482 CV 1 ASSI { 933} (( segid " " and resid 13 and name HA )) (( segid " " and resid 13 and name HG12)) 2.300 0.700 0.700 peak 933 spectrum 1 weight 0.10000E+01 volume 0.39134E-02 ppm1 3.879 ppm2 1.080 CV 1 ASSI { 934} (( segid " " and resid 13 and name HA )) (( segid " " and resid 13 and name HB )) 2.200 2.200 3.800 peak 934 spectrum 1 weight 0.10000E+01 volume 0.48456E-02 ppm1 3.879 ppm2 1.158 CV 1 ASSI { 936} ( segid " " and resid 13 and name HG2%) (( segid " " and resid 14 and name HN )) 2.400 0.700 0.700 peak 936 spectrum 1 weight 0.10000E+01 volume 0.28452E-02 ppm1 0.487 ppm2 9.302 CV 1 ASSI { 938} (( segid " " and resid 13 and name HA )) (( segid " " and resid 14 and name HN )) 2.500 0.800 0.800 peak 938 spectrum 1 weight 0.10000E+01 volume 0.23305E-02 ppm1 3.858 ppm2 9.301 CV 1 ASSI { 939} (( segid " " and resid 69 and name HB3 )) (( segid " " and resid 70 and name HN )) 2.300 0.700 0.700 peak 939 spectrum 1 weight 0.10000E+01 volume 0.37677E-02 ppm1 3.163 ppm2 8.541 CV 1 ASSI { 940} (( segid " " and resid 69 and name HB2 )) (( segid " " and resid 70 and name HN )) 2.400 0.700 0.700 peak 940 spectrum 1 weight 0.10000E+01 volume 0.34958E-02 ppm1 3.270 ppm2 8.541 CV 1 ASSI { 941} (( segid " " and resid 69 and name HA )) (( segid " " and resid 70 and name HN )) 2.500 2.500 3.500 peak 941 spectrum 1 weight 0.10000E+01 volume 0.22917E-02 ppm1 4.720 ppm2 8.543 CV 1 ASSI { 942} (( segid " " and resid 8 and name HA2 )) (( segid " " and resid 8 and name HN )) 2.500 0.800 0.800 peak 942 spectrum 1 weight 0.10000E+01 volume 0.24374E-02 ppm1 4.024 ppm2 9.455 CV 1 ASSI { 945} (( segid " " and resid 56 and name HA )) (( segid " " and resid 57 and name HN )) 2.500 0.800 0.800 peak 945 spectrum 1 weight 0.10000E+01 volume 0.25539E-02 ppm1 4.925 ppm2 8.965 CV 1 ASSI { 946} (( segid " " and resid 56 and name HB2 )) (( segid " " and resid 57 and name HN )) 2.400 2.400 3.600 peak 946 spectrum 1 weight 0.10000E+01 volume 0.28938E-02 ppm1 3.427 ppm2 8.963 CV 1 ASSI { 947} (( segid " " and resid 56 and name HB3 )) (( segid " " and resid 57 and name HN )) 2.400 2.400 3.600 peak 947 spectrum 1 weight 0.10000E+01 volume 0.33890E-02 ppm1 2.805 ppm2 8.964 CV 1 ASSI { 948} (( segid " " and resid 57 and name HB2 )) (( segid " " and resid 57 and name HN )) 2.400 0.700 0.700 peak 948 spectrum 1 weight 0.10000E+01 volume 0.28549E-02 ppm1 1.943 ppm2 8.965 CV 1 ASSI { 949} (( segid " " and resid 57 and name HG2 )) (( segid " " and resid 57 and name HN )) 2.300 2.300 3.700 peak 949 spectrum 1 weight 0.10000E+01 volume 0.41756E-02 ppm1 1.623 ppm2 8.968 CV 1 ASSI { 950} (( segid " " and resid 57 and name HG3 )) (( segid " " and resid 57 and name HN )) 2.300 2.300 3.700 peak 950 spectrum 1 weight 0.10000E+01 volume 0.41950E-02 ppm1 1.410 ppm2 8.968 CV 1 ASSI { 951} (( segid " " and resid 61 and name HA )) (( segid " " and resid 62 and name HN )) 2.400 2.400 3.600 peak 951 spectrum 1 weight 0.10000E+01 volume 0.36026E-02 ppm1 3.697 ppm2 7.822 CV 1 ASSI { 952} (( segid " " and resid 61 and name HA )) (( segid " " and resid 61 and name HN )) 2.500 0.800 0.800 peak 952 spectrum 1 weight 0.10000E+01 volume 0.27675E-02 ppm1 3.697 ppm2 8.225 CV 1 ASSI { 953} ( segid " " and resid 61 and name HD2%) (( segid " " and resid 62 and name HN )) 2.300 2.300 3.700 peak 953 spectrum 1 weight 0.10000E+01 volume 0.43892E-02 ppm1 0.827 ppm2 7.822 CV 1 OR { 953} ( segid " " and resid 61 and name HD1%) (( segid " " and resid 62 and name HN )) ASSI { 954} (( segid " " and resid 61 and name HG )) (( segid " " and resid 62 and name HN )) 2.300 2.300 3.700 peak 954 spectrum 1 weight 0.10000E+01 volume 0.41270E-02 ppm1 0.724 ppm2 7.822 CV 1 ASSI { 958} (( segid " " and resid 95 and name HD3 )) (( segid " " and resid 95 and name HE )) 2.500 0.800 0.800 peak 958 spectrum 1 weight 0.10000E+01 volume 0.25636E-02 ppm1 3.025 ppm2 7.430 CV 1 ASSI { 961} (( segid " " and resid 95 and name HB2 )) (( segid " " and resid 95 and name HE )) 2.400 2.400 3.600 peak 961 spectrum 1 weight 0.10000E+01 volume 0.32433E-02 ppm1 1.573 ppm2 7.430 CV 1 ASSI { 962} (( segid " " and resid 9 and name HB2 )) (( segid " " and resid 9 and name HN )) 2.400 2.400 3.600 peak 962 spectrum 1 weight 0.10000E+01 volume 0.30103E-02 ppm1 3.366 ppm2 7.990 CV 1 ASSI { 963} (( segid " " and resid 9 and name HB3 )) (( segid " " and resid 9 and name HN )) 2.400 2.400 3.600 peak 963 spectrum 1 weight 0.10000E+01 volume 0.33016E-02 ppm1 3.109 ppm2 7.990 CV 1 ASSI { 966} ( segid " " and resid 63 and name HD1%) (( segid " " and resid 63 and name HN )) 2.400 0.700 0.700 peak 966 spectrum 1 weight 0.10000E+01 volume 0.30200E-02 ppm1 0.787 ppm2 7.479 CV 1 ASSI { 967} (( segid " " and resid 63 and name HG )) (( segid " " and resid 63 and name HN )) 2.500 0.800 0.800 peak 967 spectrum 1 weight 0.10000E+01 volume 0.23305E-02 ppm1 1.762 ppm2 7.479 CV 1 ASSI { 968} ( segid " " and resid 63 and name HD2%) (( segid " " and resid 64 and name HN )) 2.300 2.300 3.700 peak 968 spectrum 1 weight 0.10000E+01 volume 0.43892E-02 ppm1 0.787 ppm2 7.659 CV 1 OR { 968} ( segid " " and resid 63 and name HD1%) (( segid " " and resid 64 and name HN )) ASSI { 970} (( segid " " and resid 63 and name HB3 )) (( segid " " and resid 64 and name HN )) 2.400 2.400 3.600 peak 970 spectrum 1 weight 0.10000E+01 volume 0.30880E-02 ppm1 1.605 ppm2 7.655 CV 1 ASSI { 971} (( segid " " and resid 63 and name HB2 )) (( segid " " and resid 64 and name HN )) 2.300 2.300 3.700 peak 971 spectrum 1 weight 0.10000E+01 volume 0.38066E-02 ppm1 1.760 ppm2 7.657 CV 1 ASSI { 972} (( segid " " and resid 60 and name HB3 )) (( segid " " and resid 60 and name HN )) 2.600 0.800 0.800 peak 972 spectrum 1 weight 0.10000E+01 volume 0.21849E-02 ppm1 2.717 ppm2 8.825 CV 1 ASSI { 974} (( segid " " and resid 60 and name HA )) ( segid " " and resid 60 and name HD% ) 2.500 0.800 0.800 peak 974 spectrum 1 weight 0.10000E+01 volume 0.22432E-02 ppm1 4.018 ppm2 6.424 CV 1 ASSI { 975} (( segid " " and resid 60 and name HB3 )) (( segid " " and resid 61 and name HN )) 2.400 0.700 0.700 peak 975 spectrum 1 weight 0.10000E+01 volume 0.30006E-02 ppm1 2.717 ppm2 8.228 CV 1 OR { 975} (( segid " " and resid 60 and name HB2 )) (( segid " " and resid 61 and name HN )) ASSI { 976} (( segid " " and resid 60 and name HB2 )) ( segid " " and resid 60 and name HE% ) 2.500 2.500 3.500 peak 976 spectrum 1 weight 0.10000E+01 volume 0.25053E-02 ppm1 2.719 ppm2 6.573 CV 1 OR { 976} (( segid " " and resid 60 and name HB3 )) ( segid " " and resid 60 and name HE% ) ASSI { 977} (( segid " " and resid 60 and name HB2 )) ( segid " " and resid 60 and name HD% ) 2.600 0.800 0.800 peak 977 spectrum 1 weight 0.10000E+01 volume 0.20198E-02 ppm1 2.705 ppm2 6.423 CV 1 OR { 977} (( segid " " and resid 60 and name HB3 )) ( segid " " and resid 60 and name HD% ) ASSI { 978} (( segid " " and resid 97 and name HA )) (( segid " " and resid 98 and name HN )) 2.500 0.800 0.800 peak 978 spectrum 1 weight 0.10000E+01 volume 0.22626E-02 ppm1 4.525 ppm2 8.891 CV 1 ASSI { 979} (( segid " " and resid 97 and name HA )) (( segid " " and resid 97 and name HN )) 2.400 0.700 0.700 peak 979 spectrum 1 weight 0.10000E+01 volume 0.33599E-02 ppm1 4.520 ppm2 8.253 CV 1 ASSI { 982} ( segid " " and resid 97 and name HD1%) (( segid " " and resid 97 and name HN )) 2.300 2.300 3.700 peak 982 spectrum 1 weight 0.10000E+01 volume 0.36124E-02 ppm1 0.449 ppm2 8.261 CV 1 ASSI { 985} ( segid " " and resid 97 and name HG2%) (( segid " " and resid 97 and name HN )) 2.400 2.400 3.600 peak 985 spectrum 1 weight 0.10000E+01 volume 0.29229E-02 ppm1 0.701 ppm2 8.262 CV 1 ASSI { 986} (( segid " " and resid 97 and name HB )) (( segid " " and resid 98 and name HN )) 2.300 2.300 3.700 peak 986 spectrum 1 weight 0.10000E+01 volume 0.38648E-02 ppm1 1.489 ppm2 8.894 CV 1 ASSI { 989} ( segid " " and resid 97 and name HG2%) (( segid " " and resid 98 and name HN )) 2.500 0.800 0.800 peak 989 spectrum 1 weight 0.10000E+01 volume 0.26316E-02 ppm1 0.708 ppm2 8.894 CV 1 ASSI { 990} ( segid " " and resid 97 and name HD1%) (( segid " " and resid 98 and name HN )) 2.400 2.400 3.600 peak 990 spectrum 1 weight 0.10000E+01 volume 0.29229E-02 ppm1 0.450 ppm2 8.894 CV 1 ASSI { 992} (( segid " " and resid 46 and name HB2 )) (( segid " " and resid 46 and name HN )) 2.400 0.700 0.700 peak 992 spectrum 1 weight 0.10000E+01 volume 0.33987E-02 ppm1 1.608 ppm2 7.689 CV 1 OR { 992} (( segid " " and resid 46 and name HB3 )) (( segid " " and resid 46 and name HN )) ASSI { 993} (( segid " " and resid 46 and name HG2 )) (( segid " " and resid 46 and name HN )) 2.500 0.800 0.800 peak 993 spectrum 1 weight 0.10000E+01 volume 0.27967E-02 ppm1 1.497 ppm2 7.689 CV 1 ASSI { 994} (( segid " " and resid 46 and name HA )) (( segid " " and resid 46 and name HN )) 2.500 0.800 0.800 peak 994 spectrum 1 weight 0.10000E+01 volume 0.26219E-02 ppm1 4.477 ppm2 7.688 CV 1 ASSI { 996} (( segid " " and resid 96 and name HB2 )) (( segid " " and resid 96 and name HN )) 2.600 2.600 3.400 peak 996 spectrum 1 weight 0.10000E+01 volume 0.19421E-02 ppm1 1.576 ppm2 8.350 CV 1 ASSI { 997} (( segid " " and resid 3 and name HB3 )) (( segid " " and resid 4 and name HN )) 2.400 0.700 0.700 peak 997 spectrum 1 weight 0.10000E+01 volume 0.28938E-02 ppm1 1.449 ppm2 8.346 CV 1 ASSI { 998} (( segid " " and resid 96 and name HG )) (( segid " " and resid 96 and name HN )) 2.300 0.600 0.600 peak 998 spectrum 1 weight 0.10000E+01 volume 0.45252E-02 ppm1 1.319 ppm2 8.353 CV 1 ASSI { 1001} (( segid " " and resid 96 and name HB2 )) (( segid " " and resid 97 and name HN )) 2.400 2.400 3.600 peak 1001 spectrum 1 weight 0.10000E+01 volume 0.28549E-02 ppm1 1.584 ppm2 8.259 CV 1 ASSI { 1002} (( segid " " and resid 96 and name HB3 )) (( segid " " and resid 97 and name HN )) 2.400 2.400 3.600 peak 1002 spectrum 1 weight 0.10000E+01 volume 0.35347E-02 ppm1 1.448 ppm2 8.259 CV 1 ASSI { 1003} (( segid " " and resid 96 and name HG )) (( segid " " and resid 97 and name HN )) 2.300 2.300 3.700 peak 1003 spectrum 1 weight 0.10000E+01 volume 0.41561E-02 ppm1 1.331 ppm2 8.234 CV 1 ASSI { 1004} (( segid " " and resid 95 and name HG2 )) (( segid " " and resid 96 and name HN )) 2.300 2.300 3.700 peak 1004 spectrum 1 weight 0.10000E+01 volume 0.36997E-02 ppm1 1.996 ppm2 8.344 CV 1 ASSI { 1005} (( segid " " and resid 95 and name HB3 )) (( segid " " and resid 95 and name HN )) 2.300 2.300 3.700 peak 1005 spectrum 1 weight 0.10000E+01 volume 0.37192E-02 ppm1 1.323 ppm2 8.737 CV 1 ASSI { 1012} (( segid " " and resid 58 and name HB2 )) (( segid " " and resid 58 and name HN )) 2.500 2.500 3.500 peak 1012 spectrum 1 weight 0.10000E+01 volume 0.23985E-02 ppm1 1.961 ppm2 8.179 CV 1 ASSI { 1013} (( segid " " and resid 58 and name HB3 )) (( segid " " and resid 58 and name HN )) 2.300 2.300 3.700 peak 1013 spectrum 1 weight 0.10000E+01 volume 0.40396E-02 ppm1 1.723 ppm2 8.177 CV 1 ASSI { 1014} (( segid " " and resid 58 and name HG3 )) (( segid " " and resid 58 and name HN )) 2.400 0.700 0.700 peak 1014 spectrum 1 weight 0.10000E+01 volume 0.35735E-02 ppm1 1.433 ppm2 8.179 CV 1 ASSI { 1015} (( segid " " and resid 58 and name HD3 )) (( segid " " and resid 58 and name HN )) 2.400 2.400 3.600 peak 1015 spectrum 1 weight 0.10000E+01 volume 0.36026E-02 ppm1 3.198 ppm2 8.177 CV 1 ASSI { 1016} (( segid " " and resid 58 and name HA )) (( segid " " and resid 58 and name HN )) 6.000 4.500 0.000 peak 1016 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.917 ppm2 8.177 CV 1 ASSI { 1017} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HN )) 2.600 0.800 0.800 peak 1017 spectrum 1 weight 0.10000E+01 volume 0.22043E-02 ppm1 4.113 ppm2 7.853 CV 1 ASSI { 1018} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 10 and name HN )) 2.400 0.700 0.700 peak 1018 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 2.380 ppm2 7.853 CV 1 ASSI { 1019} (( segid " " and resid 10 and name HG2 )) (( segid " " and resid 10 and name HN )) 2.400 2.400 3.600 peak 1019 spectrum 1 weight 0.10000E+01 volume 0.30686E-02 ppm1 2.294 ppm2 7.853 CV 1 ASSI { 1026} (( segid " " and resid 21 and name HA )) ( segid " " and resid 21 and name HB% ) 2.600 0.800 0.800 peak 1026 spectrum 1 weight 0.10000E+01 volume 0.21266E-02 ppm1 4.676 ppm2 1.143 CV 1 ASSI { 1027} (( segid " " and resid 111 and name HG12)) (( segid " " and resid 111 and name HN )) 2.400 2.400 3.600 peak 1027 spectrum 1 weight 0.10000E+01 volume 0.31948E-02 ppm1 1.427 ppm2 7.997 CV 1 ASSI { 1028} (( segid " " and resid 111 and name HB )) (( segid " " and resid 111 and name HG12)) 2.600 0.900 0.900 peak 1028 spectrum 1 weight 0.10000E+01 volume 0.17770E-02 ppm1 1.825 ppm2 1.433 CV 1 ASSI { 1029} (( segid " " and resid 111 and name HG12)) (( segid " " and resid 111 and name HG13)) 2.600 0.800 0.800 peak 1029 spectrum 1 weight 0.10000E+01 volume 0.19421E-02 ppm1 1.424 ppm2 1.145 CV 1 ASSI { 1031} (( segid " " and resid 111 and name HG12)) ( segid " " and resid 111 and name HD1%) 6.000 4.500 0.000 peak 1031 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.424 ppm2 0.862 CV 1 ASSI { 1032} (( segid " " and resid 63 and name HG )) ( segid " " and resid 63 and name HD2%) 2.600 0.800 0.800 peak 1032 spectrum 1 weight 0.10000E+01 volume 0.20975E-02 ppm1 1.759 ppm2 0.786 CV 1 OR { 1032} (( segid " " and resid 63 and name HG )) ( segid " " and resid 63 and name HD1%) ASSI { 1035} (( segid " " and resid 63 and name HA )) ( segid " " and resid 63 and name HD1%) 2.500 0.800 0.800 peak 1035 spectrum 1 weight 0.10000E+01 volume 0.24859E-02 ppm1 4.198 ppm2 0.813 CV 1 OR { 1035} (( segid " " and resid 63 and name HA )) ( segid " " and resid 63 and name HD2%) ASSI { 1036} (( segid " " and resid 63 and name HA )) (( segid " " and resid 63 and name HB3 )) 2.600 0.800 0.800 peak 1036 spectrum 1 weight 0.10000E+01 volume 0.21946E-02 ppm1 4.198 ppm2 1.621 CV 1 ASSI { 1037} (( segid " " and resid 63 and name HA )) (( segid " " and resid 63 and name HB2 )) 2.500 0.800 0.800 peak 1037 spectrum 1 weight 0.10000E+01 volume 0.25442E-02 ppm1 4.198 ppm2 1.755 CV 1 ASSI { 1038} (( segid " " and resid 42 and name HG3 )) (( segid " " and resid 42 and name HN )) 2.400 0.700 0.700 peak 1038 spectrum 1 weight 0.10000E+01 volume 0.32336E-02 ppm1 2.272 ppm2 7.294 CV 1 OR { 1038} (( segid " " and resid 42 and name HG2 )) (( segid " " and resid 42 and name HN )) ASSI { 1039} (( segid " " and resid 42 and name HB2 )) (( segid " " and resid 42 and name HN )) 2.300 2.300 3.700 peak 1039 spectrum 1 weight 0.10000E+01 volume 0.37192E-02 ppm1 1.005 ppm2 7.286 CV 1 OR { 1039} (( segid " " and resid 42 and name HB3 )) (( segid " " and resid 42 and name HN )) ASSI { 1040} (( segid " " and resid 42 and name HG3 )) (( segid " " and resid 42 and name HB2 )) 2.700 0.900 0.900 peak 1040 spectrum 1 weight 0.10000E+01 volume 0.17188E-02 ppm1 2.260 ppm2 0.993 CV 1 OR { 1040} (( segid " " and resid 42 and name HG2 )) (( segid " " and resid 42 and name HB3 )) OR { 1040} (( segid " " and resid 42 and name HG3 )) (( segid " " and resid 42 and name HB3 )) ASSI { 1041} (( segid " " and resid 42 and name HA )) (( segid " " and resid 42 and name HB3 )) 2.400 0.700 0.700 peak 1041 spectrum 1 weight 0.10000E+01 volume 0.30006E-02 ppm1 4.320 ppm2 1.009 CV 1 OR { 1041} (( segid " " and resid 42 and name HA )) (( segid " " and resid 42 and name HB2 )) ASSI { 1042} (( segid " " and resid 42 and name HA )) (( segid " " and resid 42 and name HG2 )) 2.500 0.800 0.800 peak 1042 spectrum 1 weight 0.10000E+01 volume 0.23014E-02 ppm1 4.326 ppm2 2.279 CV 1 OR { 1042} (( segid " " and resid 42 and name HA )) (( segid " " and resid 42 and name HG3 )) ASSI { 1044} (( segid " " and resid 51 and name HG )) (( segid " " and resid 51 and name HN )) 2.500 2.500 3.500 peak 1044 spectrum 1 weight 0.10000E+01 volume 0.25830E-02 ppm1 1.517 ppm2 9.465 CV 1 ASSI { 1045} ( segid " " and resid 51 and name HD1%) (( segid " " and resid 51 and name HN )) 2.400 0.700 0.700 peak 1045 spectrum 1 weight 0.10000E+01 volume 0.28452E-02 ppm1 0.900 ppm2 9.461 CV 1 ASSI { 1049} (( segid " " and resid 50 and name HB2 )) (( segid " " and resid 50 and name HN )) 2.400 2.400 3.600 peak 1049 spectrum 1 weight 0.10000E+01 volume 0.28646E-02 ppm1 1.880 ppm2 8.422 CV 1 ASSI { 1053} (( segid " " and resid 50 and name HE3 )) (( segid " " and resid 50 and name HB2 )) 2.500 2.500 3.500 peak 1053 spectrum 1 weight 0.10000E+01 volume 0.23888E-02 ppm1 2.933 ppm2 1.862 CV 1 OR { 1053} (( segid " " and resid 50 and name HE2 )) (( segid " " and resid 50 and name HB2 )) OR { 1053} (( segid " " and resid 99 and name HD2 )) (( segid " " and resid 19 and name HB3 )) ASSI { 1054} (( segid " " and resid 50 and name HE2 )) (( segid " " and resid 50 and name HB3 )) 2.500 2.500 3.500 peak 1054 spectrum 1 weight 0.10000E+01 volume 0.23888E-02 ppm1 2.925 ppm2 1.679 CV 1 OR { 1054} (( segid " " and resid 50 and name HE3 )) (( segid " " and resid 50 and name HB3 )) OR { 1054} (( segid " " and resid 50 and name HE3 )) (( segid " " and resid 53 and name HG3 )) OR { 1054} (( segid " " and resid 50 and name HE2 )) (( segid " " and resid 53 and name HG3 )) ASSI { 1055} (( segid " " and resid 50 and name HE3 )) (( segid " " and resid 50 and name HG2 )) 2.400 0.700 0.700 peak 1055 spectrum 1 weight 0.10000E+01 volume 0.28841E-02 ppm1 2.925 ppm2 1.639 CV 1 OR { 1055} (( segid " " and resid 50 and name HE2 )) (( segid " " and resid 50 and name HG2 )) ASSI { 1056} (( segid " " and resid 50 and name HE3 )) (( segid " " and resid 50 and name HD2 )) 2.500 0.800 0.800 peak 1056 spectrum 1 weight 0.10000E+01 volume 0.24277E-02 ppm1 2.925 ppm2 1.464 CV 1 OR { 1056} (( segid " " and resid 50 and name HE2 )) (( segid " " and resid 50 and name HD2 )) ASSI { 1057} (( segid " " and resid 50 and name HE2 )) (( segid " " and resid 50 and name HD3 )) 2.600 0.800 0.800 peak 1057 spectrum 1 weight 0.10000E+01 volume 0.20198E-02 ppm1 2.925 ppm2 1.425 CV 1 OR { 1057} (( segid " " and resid 50 and name HE3 )) (( segid " " and resid 50 and name HD3 )) ASSI { 1058} (( segid " " and resid 50 and name HE2 )) (( segid " " and resid 50 and name HG3 )) 2.500 0.800 0.800 peak 1058 spectrum 1 weight 0.10000E+01 volume 0.27384E-02 ppm1 2.925 ppm2 1.338 CV 1 OR { 1058} (( segid " " and resid 50 and name HE3 )) (( segid " " and resid 50 and name HG3 )) ASSI { 1059} (( segid " " and resid 50 and name HG2 )) (( segid " " and resid 50 and name HN )) 2.500 2.500 3.500 peak 1059 spectrum 1 weight 0.10000E+01 volume 0.25248E-02 ppm1 1.635 ppm2 8.432 CV 1 ASSI { 1060} (( segid " " and resid 50 and name HG3 )) (( segid " " and resid 50 and name HN )) 2.200 2.200 3.800 peak 1060 spectrum 1 weight 0.10000E+01 volume 0.48262E-02 ppm1 1.331 ppm2 8.422 CV 1 ASSI { 1061} (( segid " " and resid 50 and name HG3 )) (( segid " " and resid 51 and name HN )) 2.400 2.400 3.600 peak 1061 spectrum 1 weight 0.10000E+01 volume 0.34861E-02 ppm1 1.331 ppm2 9.457 CV 1 ASSI { 1062} (( segid " " and resid 50 and name HD3 )) (( segid " " and resid 51 and name HN )) 2.300 2.300 3.700 peak 1062 spectrum 1 weight 0.10000E+01 volume 0.42144E-02 ppm1 1.420 ppm2 9.462 CV 1 ASSI { 1063} (( segid " " and resid 50 and name HD2 )) (( segid " " and resid 51 and name HN )) 2.300 2.300 3.700 peak 1063 spectrum 1 weight 0.10000E+01 volume 0.37580E-02 ppm1 1.459 ppm2 9.461 CV 1 ASSI { 1064} (( segid " " and resid 50 and name HG2 )) (( segid " " and resid 51 and name HN )) 2.300 2.300 3.700 peak 1064 spectrum 1 weight 0.10000E+01 volume 0.42824E-02 ppm1 1.644 ppm2 9.462 CV 1 ASSI { 1065} (( segid " " and resid 50 and name HB3 )) (( segid " " and resid 51 and name HN )) 2.400 2.400 3.600 peak 1065 spectrum 1 weight 0.10000E+01 volume 0.32919E-02 ppm1 1.683 ppm2 9.466 CV 1 ASSI { 1066} (( segid " " and resid 50 and name HB2 )) (( segid " " and resid 51 and name HN )) 2.300 2.300 3.700 peak 1066 spectrum 1 weight 0.10000E+01 volume 0.40979E-02 ppm1 1.880 ppm2 9.462 CV 1 ASSI { 1068} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HN )) 2.500 0.800 0.800 peak 1068 spectrum 1 weight 0.10000E+01 volume 0.26996E-02 ppm1 3.682 ppm2 8.537 CV 1 ASSI { 1069} (( segid " " and resid 102 and name HB3 )) (( segid " " and resid 16 and name HN )) 2.400 2.400 3.600 peak 1069 spectrum 1 weight 0.10000E+01 volume 0.34667E-02 ppm1 2.817 ppm2 8.532 CV 1 ASSI { 1070} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 16 and name HN )) 2.500 2.500 3.500 peak 1070 spectrum 1 weight 0.10000E+01 volume 0.25636E-02 ppm1 1.388 ppm2 8.533 CV 1 ASSI { 1071} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 16 and name HN )) 2.500 2.500 3.500 peak 1071 spectrum 1 weight 0.10000E+01 volume 0.24277E-02 ppm1 1.165 ppm2 8.530 CV 1 ASSI { 1073} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HE )) 2.300 2.300 3.700 peak 1073 spectrum 1 weight 0.10000E+01 volume 0.44572E-02 ppm1 3.675 ppm2 7.113 CV 1 ASSI { 1074} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 16 and name HE )) 2.300 2.300 3.700 peak 1074 spectrum 1 weight 0.10000E+01 volume 0.36803E-02 ppm1 1.387 ppm2 7.117 CV 1 ASSI { 1075} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 16 and name HE )) 2.400 2.400 3.600 peak 1075 spectrum 1 weight 0.10000E+01 volume 0.32433E-02 ppm1 1.147 ppm2 7.114 CV 1 ASSI { 1076} (( segid " " and resid 16 and name HG2 )) (( segid " " and resid 16 and name HE )) 2.400 0.700 0.700 peak 1076 spectrum 1 weight 0.10000E+01 volume 0.29035E-02 ppm1 0.661 ppm2 7.114 CV 1 OR { 1076} (( segid " " and resid 16 and name HG3 )) (( segid " " and resid 16 and name HE )) ASSI { 1077} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HB3 )) 6.000 4.500 0.000 peak 1077 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.698 ppm2 1.150 CV 1 ASSI { 1078} (( segid " " and resid 16 and name HD2 )) (( segid " " and resid 16 and name HB3 )) 2.500 0.800 0.800 peak 1078 spectrum 1 weight 0.10000E+01 volume 0.26510E-02 ppm1 2.844 ppm2 1.385 CV 1 OR { 1078} (( segid " " and resid 16 and name HD3 )) (( segid " " and resid 16 and name HB3 )) ASSI { 1079} (( segid " " and resid 16 and name HD3 )) (( segid " " and resid 16 and name HG2 )) 2.500 0.800 0.800 peak 1079 spectrum 1 weight 0.10000E+01 volume 0.23985E-02 ppm1 2.840 ppm2 0.651 CV 1 OR { 1079} (( segid " " and resid 16 and name HD3 )) (( segid " " and resid 16 and name HG3 )) ASSI { 1080} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HB2 )) 2.400 0.700 0.700 peak 1080 spectrum 1 weight 0.10000E+01 volume 0.30880E-02 ppm1 3.698 ppm2 1.385 CV 1 ASSI { 1081} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HG2 )) 2.400 2.400 3.600 peak 1081 spectrum 1 weight 0.10000E+01 volume 0.29520E-02 ppm1 3.686 ppm2 0.651 CV 1 OR { 1081} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HG3 )) ASSI { 1082} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 16 and name HG3 )) 2.400 0.700 0.700 peak 1082 spectrum 1 weight 0.10000E+01 volume 0.34181E-02 ppm1 1.116 ppm2 0.671 CV 1 OR { 1082} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 16 and name HG2 )) ASSI { 1083} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 16 and name HG3 )) 2.500 0.800 0.800 peak 1083 spectrum 1 weight 0.10000E+01 volume 0.27967E-02 ppm1 1.389 ppm2 0.671 CV 1 OR { 1083} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 16 and name HG2 )) ASSI { 1084} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 16 and name HB3 )) 6.000 4.500 0.000 peak 1084 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.389 ppm2 1.124 CV 1 ASSI { 1085} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HN )) 2.500 0.800 0.800 peak 1085 spectrum 1 weight 0.10000E+01 volume 0.26801E-02 ppm1 4.201 ppm2 8.599 CV 1 ASSI { 1088} (( segid " " and resid 2 and name HB2 )) (( segid " " and resid 3 and name HN )) 2.500 0.800 0.800 peak 1088 spectrum 1 weight 0.10000E+01 volume 0.26607E-02 ppm1 3.764 ppm2 8.303 CV 1 OR { 1088} (( segid " " and resid 2 and name HB3 )) (( segid " " and resid 3 and name HN )) ASSI { 1089} (( segid " " and resid 2 and name HA )) (( segid " " and resid 3 and name HN )) 2.600 0.800 0.800 peak 1089 spectrum 1 weight 0.10000E+01 volume 0.21460E-02 ppm1 4.468 ppm2 8.306 CV 1 ASSI { 1091} (( segid " " and resid 57 and name HG2 )) (( segid " " and resid 57 and name HE )) 2.400 2.400 3.600 peak 1091 spectrum 1 weight 0.10000E+01 volume 0.31754E-02 ppm1 1.633 ppm2 7.440 CV 1 ASSI { 1093} (( segid " " and resid 57 and name HD2 )) (( segid " " and resid 57 and name HE )) 2.500 0.800 0.800 peak 1093 spectrum 1 weight 0.10000E+01 volume 0.27967E-02 ppm1 3.165 ppm2 7.440 CV 1 OR { 1093} (( segid " " and resid 57 and name HD3 )) (( segid " " and resid 57 and name HE )) ASSI { 1094} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 12 and name HN )) 2.400 2.400 3.600 peak 1094 spectrum 1 weight 0.10000E+01 volume 0.28549E-02 ppm1 2.538 ppm2 8.644 CV 1 ASSI { 1095} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HN )) 2.500 2.500 3.500 peak 1095 spectrum 1 weight 0.10000E+01 volume 0.25151E-02 ppm1 2.680 ppm2 8.644 CV 1 ASSI { 1096} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HD21)) 2.300 2.300 3.700 peak 1096 spectrum 1 weight 0.10000E+01 volume 0.42047E-02 ppm1 4.728 ppm2 7.461 CV 1 ASSI { 1097} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HD22)) 2.300 2.300 3.700 peak 1097 spectrum 1 weight 0.10000E+01 volume 0.42921E-02 ppm1 4.733 ppm2 6.847 CV 1 ASSI { 1098} (( segid " " and resid 53 and name HD3 )) (( segid " " and resid 53 and name HE )) 2.400 0.700 0.700 peak 1098 spectrum 1 weight 0.10000E+01 volume 0.35541E-02 ppm1 3.081 ppm2 7.430 CV 1 OR { 1098} (( segid " " and resid 53 and name HD2 )) (( segid " " and resid 53 and name HE )) ASSI { 1099} (( segid " " and resid 53 and name HG3 )) (( segid " " and resid 53 and name HE )) 2.400 0.700 0.700 peak 1099 spectrum 1 weight 0.10000E+01 volume 0.35055E-02 ppm1 1.666 ppm2 7.435 CV 1 ASSI { 1101} (( segid " " and resid 8 and name HA2 )) (( segid " " and resid 9 and name HN )) 2.400 2.400 3.600 peak 1101 spectrum 1 weight 0.10000E+01 volume 0.31754E-02 ppm1 4.025 ppm2 7.992 CV 1 ASSI { 1104} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 17 and name HN )) 2.400 2.400 3.600 peak 1104 spectrum 1 weight 0.10000E+01 volume 0.28549E-02 ppm1 2.879 ppm2 7.878 CV 1 ASSI { 1105} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 18 and name HN )) 2.400 2.400 3.600 peak 1105 spectrum 1 weight 0.10000E+01 volume 0.28452E-02 ppm1 2.770 ppm2 8.698 CV 1 ASSI { 1106} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 18 and name HN )) 2.400 2.400 3.600 peak 1106 spectrum 1 weight 0.10000E+01 volume 0.29132E-02 ppm1 2.879 ppm2 8.698 CV 1 ASSI { 1107} (( segid " " and resid 23 and name HA )) (( segid " " and resid 24 and name HN )) 2.500 0.800 0.800 peak 1107 spectrum 1 weight 0.10000E+01 volume 0.27287E-02 ppm1 3.989 ppm2 7.959 CV 1 ASSI { 1109} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 27 and name HN )) 2.400 0.700 0.700 peak 1109 spectrum 1 weight 0.10000E+01 volume 0.28355E-02 ppm1 3.503 ppm2 9.167 CV 1 ASSI { 1113} (( segid " " and resid 89 and name HB2 )) ( segid " " and resid 89 and name HD% ) 2.400 0.800 0.800 peak 1113 spectrum 1 weight 0.10000E+01 volume 0.28064E-02 ppm1 3.239 ppm2 7.294 CV 1 ASSI { 1115} (( segid " " and resid 89 and name HB3 )) ( segid " " and resid 89 and name HD% ) 2.400 0.700 0.700 peak 1115 spectrum 1 weight 0.10000E+01 volume 0.30977E-02 ppm1 3.048 ppm2 7.294 CV 1 ASSI { 1116} (( segid " " and resid 16 and name HA )) (( segid " " and resid 17 and name HN )) 2.400 2.400 3.600 peak 1116 spectrum 1 weight 0.10000E+01 volume 0.34570E-02 ppm1 3.694 ppm2 7.873 CV 1 ASSI { 1118} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 32 and name HN )) 2.300 2.300 3.700 peak 1118 spectrum 1 weight 0.10000E+01 volume 0.37192E-02 ppm1 3.514 ppm2 7.621 CV 1 ASSI { 1119} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HN )) 2.400 2.400 3.600 peak 1119 spectrum 1 weight 0.10000E+01 volume 0.29617E-02 ppm1 3.414 ppm2 7.622 CV 1 ASSI { 1120} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 33 and name HN )) 2.500 0.800 0.800 peak 1120 spectrum 1 weight 0.10000E+01 volume 0.24277E-02 ppm1 3.426 ppm2 8.599 CV 1 ASSI { 1121} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 33 and name HN )) 2.400 0.700 0.700 peak 1121 spectrum 1 weight 0.10000E+01 volume 0.29132E-02 ppm1 3.501 ppm2 8.599 CV 1 ASSI { 1122} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 33 and name HN )) 2.500 0.800 0.800 peak 1122 spectrum 1 weight 0.10000E+01 volume 0.27772E-02 ppm1 3.002 ppm2 8.600 CV 1 ASSI { 1123} (( segid " " and resid 33 and name HA )) (( segid " " and resid 34 and name HN )) 2.600 0.800 0.800 peak 1123 spectrum 1 weight 0.10000E+01 volume 0.21460E-02 ppm1 4.202 ppm2 9.666 CV 1 ASSI { 1124} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 34 and name HN )) 2.400 2.400 3.600 peak 1124 spectrum 1 weight 0.10000E+01 volume 0.30783E-02 ppm1 2.998 ppm2 9.671 CV 1 ASSI { 1125} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 33 and name HN )) 2.400 0.700 0.700 peak 1125 spectrum 1 weight 0.10000E+01 volume 0.28452E-02 ppm1 1.567 ppm2 8.599 CV 1 ASSI { 1126} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 34 and name HN )) 2.300 2.300 3.700 peak 1126 spectrum 1 weight 0.10000E+01 volume 0.39716E-02 ppm1 1.567 ppm2 9.664 CV 1 ASSI { 1128} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 32 and name HA )) 2.400 0.700 0.700 peak 1128 spectrum 1 weight 0.10000E+01 volume 0.34084E-02 ppm1 3.514 ppm2 5.344 CV 1 ASSI { 1129} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HA )) 2.400 0.700 0.700 peak 1129 spectrum 1 weight 0.10000E+01 volume 0.35638E-02 ppm1 3.411 ppm2 5.344 CV 1 ASSI { 1132} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 19 and name HN )) 2.400 0.800 0.800 peak 1132 spectrum 1 weight 0.10000E+01 volume 0.28064E-02 ppm1 3.440 ppm2 9.142 CV 1 ASSI { 1133} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 19 and name HN )) 2.400 2.400 3.600 peak 1133 spectrum 1 weight 0.10000E+01 volume 0.29423E-02 ppm1 3.092 ppm2 9.135 CV 1 ASSI { 1134} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HB2 )) 2.500 0.800 0.800 peak 1134 spectrum 1 weight 0.10000E+01 volume 0.23985E-02 ppm1 4.666 ppm2 1.634 CV 1 ASSI { 1135} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HB3 )) 2.500 0.800 0.800 peak 1135 spectrum 1 weight 0.10000E+01 volume 0.23791E-02 ppm1 4.664 ppm2 1.399 CV 1 ASSI { 1136} (( segid " " and resid 35 and name HG )) (( segid " " and resid 35 and name HN )) 2.400 2.400 3.600 peak 1136 spectrum 1 weight 0.10000E+01 volume 0.29423E-02 ppm1 1.590 ppm2 9.066 CV 1 ASSI { 1137} (( segid " " and resid 41 and name HA2 )) (( segid " " and resid 41 and name HN )) 2.400 0.700 0.700 peak 1137 spectrum 1 weight 0.10000E+01 volume 0.30103E-02 ppm1 3.639 ppm2 9.167 CV 1 ASSI { 1138} (( segid " " and resid 41 and name HA1 )) (( segid " " and resid 41 and name HN )) 2.400 0.700 0.700 peak 1138 spectrum 1 weight 0.10000E+01 volume 0.31171E-02 ppm1 4.058 ppm2 9.164 CV 1 ASSI { 1139} (( segid " " and resid 41 and name HA1 )) (( segid " " and resid 41 and name HA2 )) 2.600 0.800 0.800 peak 1139 spectrum 1 weight 0.10000E+01 volume 0.21558E-02 ppm1 4.078 ppm2 3.637 CV 1 ASSI { 1140} (( segid " " and resid 41 and name HA1 )) (( segid " " and resid 42 and name HN )) 2.200 2.200 3.800 peak 1140 spectrum 1 weight 0.10000E+01 volume 0.56225E-02 ppm1 4.080 ppm2 7.294 CV 1 ASSI { 1145} (( segid " " and resid 42 and name HA )) (( segid " " and resid 43 and name HN )) 2.200 2.200 3.800 peak 1145 spectrum 1 weight 0.10000E+01 volume 0.53311E-02 ppm1 4.324 ppm2 7.989 CV 1 ASSI { 1146} (( segid " " and resid 43 and name HB )) (( segid " " and resid 43 and name HN )) 2.400 2.400 3.600 peak 1146 spectrum 1 weight 0.10000E+01 volume 0.31365E-02 ppm1 2.272 ppm2 7.990 CV 1 ASSI { 1154} (( segid " " and resid 55 and name HB2 )) (( segid " " and resid 36 and name HN )) 2.300 2.300 3.700 peak 1154 spectrum 1 weight 0.10000E+01 volume 0.39911E-02 ppm1 1.768 ppm2 8.239 CV 1 OR { 1154} (( segid " " and resid 63 and name HG )) (( segid " " and resid 61 and name HN )) OR { 1154} (( segid " " and resid 55 and name HB3 )) (( segid " " and resid 36 and name HN )) OR { 1154} (( segid " " and resid 55 and name HB2 )) (( segid " " and resid 61 and name HN )) ASSI { 1155} (( segid " " and resid 45 and name HB3 )) (( segid " " and resid 45 and name HN )) 2.400 2.400 3.600 peak 1155 spectrum 1 weight 0.10000E+01 volume 0.29617E-02 ppm1 1.906 ppm2 8.236 CV 1 ASSI { 1156} (( segid " " and resid 45 and name HB2 )) (( segid " " and resid 45 and name HN )) 2.500 2.500 3.500 peak 1156 spectrum 1 weight 0.10000E+01 volume 0.27093E-02 ppm1 2.062 ppm2 8.239 CV 1 ASSI { 1159} (( segid " " and resid 45 and name HD2 )) (( segid " " and resid 45 and name HE )) 2.400 0.700 0.700 peak 1159 spectrum 1 weight 0.10000E+01 volume 0.30006E-02 ppm1 3.017 ppm2 7.286 CV 1 OR { 1159} (( segid " " and resid 45 and name HD3 )) (( segid " " and resid 45 and name HE )) ASSI { 1160} (( segid " " and resid 45 and name HB2 )) (( segid " " and resid 45 and name HE )) 2.400 0.700 0.700 peak 1160 spectrum 1 weight 0.10000E+01 volume 0.32433E-02 ppm1 2.061 ppm2 7.286 CV 1 ASSI { 1161} (( segid " " and resid 45 and name HB3 )) (( segid " " and resid 45 and name HE )) 2.400 0.700 0.700 peak 1161 spectrum 1 weight 0.10000E+01 volume 0.33599E-02 ppm1 1.913 ppm2 7.286 CV 1 ASSI { 1163} (( segid " " and resid 97 and name HB )) (( segid " " and resid 97 and name HN )) 2.300 2.300 3.700 peak 1163 spectrum 1 weight 0.10000E+01 volume 0.36706E-02 ppm1 1.485 ppm2 8.259 CV 1 ASSI { 1164} (( segid " " and resid 97 and name HA )) (( segid " " and resid 97 and name HB )) 2.400 0.700 0.700 peak 1164 spectrum 1 weight 0.10000E+01 volume 0.30977E-02 ppm1 4.523 ppm2 1.482 CV 1 ASSI { 1165} (( segid " " and resid 97 and name HA )) ( segid " " and resid 97 and name HG2%) 2.500 0.800 0.800 peak 1165 spectrum 1 weight 0.10000E+01 volume 0.23111E-02 ppm1 4.517 ppm2 0.699 CV 1 ASSI { 1166} (( segid " " and resid 97 and name HB )) ( segid " " and resid 97 and name HG2%) 2.600 0.800 0.800 peak 1166 spectrum 1 weight 0.10000E+01 volume 0.21460E-02 ppm1 1.470 ppm2 0.701 CV 1 ASSI { 1167} (( segid " " and resid 97 and name HB )) ( segid " " and resid 97 and name HD1%) 2.600 0.900 0.900 peak 1167 spectrum 1 weight 0.10000E+01 volume 0.18547E-02 ppm1 1.472 ppm2 0.457 CV 1 ASSI { 1169} (( segid " " and resid 93 and name HA )) (( segid " " and resid 94 and name HN )) 2.400 2.400 3.600 peak 1169 spectrum 1 weight 0.10000E+01 volume 0.32142E-02 ppm1 4.976 ppm2 7.573 CV 1 ASSI { 1171} (( segid " " and resid 93 and name HB3 )) (( segid " " and resid 94 and name HN )) 2.300 2.300 3.700 peak 1171 spectrum 1 weight 0.10000E+01 volume 0.41659E-02 ppm1 2.732 ppm2 7.573 CV 1 ASSI { 1173} ( segid " " and resid 89 and name HD% ) (( segid " " and resid 89 and name HN )) 2.400 0.700 0.700 peak 1173 spectrum 1 weight 0.10000E+01 volume 0.34861E-02 ppm1 7.279 ppm2 8.395 CV 1 ASSI { 1178} (( segid " " and resid 47 and name HG )) ( segid " " and resid 47 and name HD1%) 2.600 0.800 0.800 peak 1178 spectrum 1 weight 0.10000E+01 volume 0.19615E-02 ppm1 1.332 ppm2 0.624 CV 1 OR { 1178} (( segid " " and resid 47 and name HG )) ( segid " " and resid 47 and name HD2%) ASSI { 1181} (( segid " " and resid 47 and name HA )) (( segid " " and resid 47 and name HB3 )) 2.400 0.700 0.700 peak 1181 spectrum 1 weight 0.10000E+01 volume 0.34764E-02 ppm1 4.649 ppm2 1.328 CV 1 OR { 1181} (( segid " " and resid 47 and name HA )) (( segid " " and resid 47 and name HB2 )) ASSI { 1183} (( segid " " and resid 40 and name HG )) ( segid " " and resid 40 and name HD1%) 2.600 0.800 0.800 peak 1183 spectrum 1 weight 0.10000E+01 volume 0.21849E-02 ppm1 1.562 ppm2 0.395 CV 1 OR { 1183} (( segid " " and resid 40 and name HG )) ( segid " " and resid 40 and name HD2%) ASSI { 1185} (( segid " " and resid 40 and name HB3 )) ( segid " " and resid 40 and name HD2%) 2.500 0.800 0.800 peak 1185 spectrum 1 weight 0.10000E+01 volume 0.23305E-02 ppm1 1.132 ppm2 0.395 CV 1 ASSI { 1194} (( segid " " and resid 51 and name HG )) ( segid " " and resid 51 and name HD2%) 2.600 0.800 0.800 peak 1194 spectrum 1 weight 0.10000E+01 volume 0.21946E-02 ppm1 1.516 ppm2 0.931 CV 1 OR { 1194} (( segid " " and resid 51 and name HG )) ( segid " " and resid 51 and name HD1%) ASSI { 1196} (( segid " " and resid 51 and name HB2 )) (( segid " " and resid 51 and name HG )) 2.500 0.800 0.800 peak 1196 spectrum 1 weight 0.10000E+01 volume 0.23500E-02 ppm1 1.802 ppm2 1.508 CV 1 ASSI { 1197} (( segid " " and resid 51 and name HA )) (( segid " " and resid 51 and name HG )) 2.500 2.500 3.500 peak 1197 spectrum 1 weight 0.10000E+01 volume 0.26413E-02 ppm1 3.887 ppm2 1.508 CV 1 ASSI { 1198} (( segid " " and resid 51 and name HA )) ( segid " " and resid 51 and name HD1%) 2.500 0.800 0.800 peak 1198 spectrum 1 weight 0.10000E+01 volume 0.25442E-02 ppm1 3.887 ppm2 0.927 CV 1 OR { 1198} (( segid " " and resid 51 and name HA )) ( segid " " and resid 51 and name HD2%) ASSI { 1200} ( segid " " and resid 51 and name HD1%) (( segid " " and resid 51 and name HN )) 2.500 0.800 0.800 peak 1200 spectrum 1 weight 0.10000E+01 volume 0.27967E-02 ppm1 0.931 ppm2 9.461 CV 1 ASSI { 1201} (( segid " " and resid 51 and name HA )) (( segid " " and resid 51 and name HB3 )) 2.500 0.800 0.800 peak 1201 spectrum 1 weight 0.10000E+01 volume 0.24277E-02 ppm1 3.887 ppm2 1.686 CV 1 ASSI { 1203} (( segid " " and resid 61 and name HB3 )) (( segid " " and resid 61 and name HG )) 2.600 0.900 0.900 peak 1203 spectrum 1 weight 0.10000E+01 volume 0.19130E-02 ppm1 1.815 ppm2 0.718 CV 1 ASSI { 1204} (( segid " " and resid 61 and name HB3 )) ( segid " " and resid 61 and name HD1%) 2.600 0.800 0.800 peak 1204 spectrum 1 weight 0.10000E+01 volume 0.21169E-02 ppm1 1.815 ppm2 0.829 CV 1 OR { 1204} (( segid " " and resid 61 and name HB3 )) ( segid " " and resid 61 and name HD2%) ASSI { 1206} (( segid " " and resid 61 and name HB2 )) (( segid " " and resid 61 and name HG )) 2.500 0.800 0.800 peak 1206 spectrum 1 weight 0.10000E+01 volume 0.22140E-02 ppm1 1.347 ppm2 0.718 CV 1 ASSI { 1211} (( segid " " and resid 61 and name HB2 )) (( segid " " and resid 62 and name HN )) 2.400 2.400 3.600 peak 1211 spectrum 1 weight 0.10000E+01 volume 0.33696E-02 ppm1 1.347 ppm2 7.826 CV 1 ASSI { 1212} (( segid " " and resid 61 and name HB2 )) (( segid " " and resid 61 and name HN )) 2.400 0.700 0.700 peak 1212 spectrum 1 weight 0.10000E+01 volume 0.30103E-02 ppm1 1.358 ppm2 8.233 CV 1 ASSI { 1213} (( segid " " and resid 5 and name HB )) ( segid " " and resid 5 and name HG2%) 2.600 0.800 0.800 peak 1213 spectrum 1 weight 0.10000E+01 volume 0.21072E-02 ppm1 3.644 ppm2 0.882 CV 1 ASSI { 1214} (( segid " " and resid 5 and name HA )) ( segid " " and resid 5 and name HG2%) 2.500 0.800 0.800 peak 1214 spectrum 1 weight 0.10000E+01 volume 0.25927E-02 ppm1 4.231 ppm2 0.882 CV 1 ASSI { 1215} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HB2 )) 2.400 0.700 0.700 peak 1215 spectrum 1 weight 0.10000E+01 volume 0.32919E-02 ppm1 4.205 ppm2 2.994 CV 1 ASSI { 1216} (( segid " " and resid 100 and name HA )) (( segid " " and resid 100 and name HG )) 2.500 0.800 0.800 peak 1216 spectrum 1 weight 0.10000E+01 volume 0.27190E-02 ppm1 4.599 ppm2 1.312 CV 1 ASSI { 1218} (( segid " " and resid 100 and name HA )) ( segid " " and resid 100 and name HD1%) 2.600 0.800 0.800 peak 1218 spectrum 1 weight 0.10000E+01 volume 0.20684E-02 ppm1 4.591 ppm2 0.872 CV 1 ASSI { 1219} (( segid " " and resid 100 and name HG )) ( segid " " and resid 100 and name HD1%) 2.500 0.800 0.800 peak 1219 spectrum 1 weight 0.10000E+01 volume 0.26704E-02 ppm1 1.323 ppm2 0.867 CV 1 OR { 1219} (( segid " " and resid 100 and name HG )) ( segid " " and resid 100 and name HD2%) ASSI { 1223} (( segid " " and resid 100 and name HB2 )) (( segid " " and resid 100 and name HB3 )) 2.500 0.800 0.800 peak 1223 spectrum 1 weight 0.10000E+01 volume 0.22334E-02 ppm1 0.990 ppm2 0.327 CV 1 ASSI { 1225} (( segid " " and resid 100 and name HG )) (( segid " " and resid 100 and name HB2 )) 2.400 0.700 0.700 peak 1225 spectrum 1 weight 0.10000E+01 volume 0.34181E-02 ppm1 1.323 ppm2 0.995 CV 1 ASSI { 1227} ( segid " " and resid 100 and name HD1%) (( segid " " and resid 100 and name HN )) 2.600 2.600 3.400 peak 1227 spectrum 1 weight 0.10000E+01 volume 0.21946E-02 ppm1 0.866 ppm2 8.841 CV 1 OR { 1227} ( segid " " and resid 100 and name HD2%) (( segid " " and resid 100 and name HN )) ASSI { 1228} (( segid " " and resid 100 and name HG )) (( segid " " and resid 100 and name HN )) 2.500 2.500 3.500 peak 1228 spectrum 1 weight 0.10000E+01 volume 0.27967E-02 ppm1 1.326 ppm2 8.840 CV 1 ASSI { 1229} (( segid " " and resid 52 and name HA1 )) (( segid " " and resid 52 and name HA2 )) 2.600 0.900 0.900 peak 1229 spectrum 1 weight 0.10000E+01 volume 0.18936E-02 ppm1 4.088 ppm2 3.426 CV 1 ASSI { 1230} (( segid " " and resid 8 and name HA1 )) (( segid " " and resid 8 and name HA2 )) 2.500 0.800 0.800 peak 1230 spectrum 1 weight 0.10000E+01 volume 0.25539E-02 ppm1 4.552 ppm2 4.021 CV 1 ASSI { 1231} (( segid " " and resid 7 and name HA1 )) (( segid " " and resid 7 and name HA2 )) 2.600 0.900 0.900 peak 1231 spectrum 1 weight 0.10000E+01 volume 0.19130E-02 ppm1 3.661 ppm2 2.348 CV 1 ASSI { 1232} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 23 and name HN )) 2.400 2.400 3.600 peak 1232 spectrum 1 weight 0.10000E+01 volume 0.34667E-02 ppm1 2.914 ppm2 8.676 CV 1 ASSI { 1233} (( segid " " and resid 23 and name HA )) (( segid " " and resid 23 and name HB2 )) 2.500 0.800 0.800 peak 1233 spectrum 1 weight 0.10000E+01 volume 0.24471E-02 ppm1 3.984 ppm2 2.897 CV 1 ASSI { 1234} (( segid " " and resid 27 and name HA )) (( segid " " and resid 28 and name HN )) 2.500 0.800 0.800 peak 1234 spectrum 1 weight 0.10000E+01 volume 0.22626E-02 ppm1 5.120 ppm2 9.960 CV 1 ASSI { 1236} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HG2 )) 2.400 0.700 0.700 peak 1236 spectrum 1 weight 0.10000E+01 volume 0.36026E-02 ppm1 3.984 ppm2 2.561 CV 1 OR { 1236} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HG3 )) ASSI { 1237} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HB2 )) 2.400 0.700 0.700 peak 1237 spectrum 1 weight 0.10000E+01 volume 0.35250E-02 ppm1 3.983 ppm2 2.206 CV 1 ASSI { 1238} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HB3 )) 2.500 0.800 0.800 peak 1238 spectrum 1 weight 0.10000E+01 volume 0.23014E-02 ppm1 3.985 ppm2 2.134 CV 1 ASSI { 1239} (( segid " " and resid 53 and name HD3 )) (( segid " " and resid 53 and name HG3 )) 2.500 0.800 0.800 peak 1239 spectrum 1 weight 0.10000E+01 volume 0.23111E-02 ppm1 3.094 ppm2 1.667 CV 1 OR { 1239} (( segid " " and resid 53 and name HD2 )) (( segid " " and resid 53 and name HG3 )) ASSI { 1240} (( segid " " and resid 53 and name HD2 )) (( segid " " and resid 53 and name HG2 )) 2.400 0.700 0.700 peak 1240 spectrum 1 weight 0.10000E+01 volume 0.29520E-02 ppm1 3.094 ppm2 1.714 CV 1 OR { 1240} (( segid " " and resid 53 and name HD3 )) (( segid " " and resid 53 and name HG2 )) ASSI { 1241} (( segid " " and resid 53 and name HA )) (( segid " " and resid 53 and name HG2 )) 2.400 2.400 3.600 peak 1241 spectrum 1 weight 0.10000E+01 volume 0.31851E-02 ppm1 4.782 ppm2 1.714 CV 1 ASSI { 1243} (( segid " " and resid 53 and name HD2 )) (( segid " " and resid 53 and name HB3 )) 2.400 0.700 0.700 peak 1243 spectrum 1 weight 0.10000E+01 volume 0.30880E-02 ppm1 3.094 ppm2 1.966 CV 1 OR { 1243} (( segid " " and resid 53 and name HD3 )) (( segid " " and resid 53 and name HB3 )) OR { 1243} (( segid " " and resid 53 and name HD3 )) (( segid " " and resid 53 and name HB2 )) ASSI { 1244} (( segid " " and resid 53 and name HG2 )) (( segid " " and resid 53 and name HE )) 2.300 0.700 0.700 peak 1244 spectrum 1 weight 0.10000E+01 volume 0.38260E-02 ppm1 1.716 ppm2 7.435 CV 1 ASSI { 1245} (( segid " " and resid 53 and name HG2 )) (( segid " " and resid 53 and name HN )) 2.400 0.700 0.700 peak 1245 spectrum 1 weight 0.10000E+01 volume 0.28355E-02 ppm1 1.721 ppm2 7.622 CV 1 ASSI { 1246} (( segid " " and resid 46 and name HD2 )) (( segid " " and resid 46 and name HG2 )) 2.300 0.700 0.700 peak 1246 spectrum 1 weight 0.10000E+01 volume 0.36415E-02 ppm1 3.193 ppm2 1.505 CV 1 OR { 1246} (( segid " " and resid 46 and name HD3 )) (( segid " " and resid 46 and name HG2 )) ASSI { 1247} (( segid " " and resid 46 and name HD2 )) (( segid " " and resid 46 and name HG3 )) 2.400 0.700 0.700 peak 1247 spectrum 1 weight 0.10000E+01 volume 0.28549E-02 ppm1 3.193 ppm2 1.468 CV 1 OR { 1247} (( segid " " and resid 46 and name HD3 )) (( segid " " and resid 46 and name HG3 )) ASSI { 1249} (( segid " " and resid 36 and name HB3 )) (( segid " " and resid 35 and name HG )) 2.400 2.400 3.600 peak 1249 spectrum 1 weight 0.10000E+01 volume 0.35152E-02 ppm1 3.217 ppm2 1.584 CV 1 ASSI { 1250} (( segid " " and resid 46 and name HG3 )) (( segid " " and resid 46 and name HE )) 2.400 2.400 3.600 peak 1250 spectrum 1 weight 0.10000E+01 volume 0.35638E-02 ppm1 1.473 ppm2 7.281 CV 1 ASSI { 1251} (( segid " " and resid 46 and name HG3 )) (( segid " " and resid 46 and name HN )) 2.400 2.400 3.600 peak 1251 spectrum 1 weight 0.10000E+01 volume 0.29326E-02 ppm1 1.476 ppm2 7.689 CV 1 ASSI { 1252} (( segid " " and resid 56 and name HB3 )) (( segid " " and resid 55 and name HG )) 2.400 2.400 3.600 peak 1252 spectrum 1 weight 0.10000E+01 volume 0.28743E-02 ppm1 2.799 ppm2 1.595 CV 1 ASSI { 1253} (( segid " " and resid 20 and name HA )) (( segid " " and resid 26 and name HD1 )) 2.500 0.800 0.800 peak 1253 spectrum 1 weight 0.10000E+01 volume 0.24374E-02 ppm1 5.562 ppm2 6.915 CV 1 ASSI { 1254} (( segid " " and resid 98 and name HA )) (( segid " " and resid 20 and name HN )) 2.300 2.300 3.700 peak 1254 spectrum 1 weight 0.10000E+01 volume 0.37483E-02 ppm1 3.972 ppm2 9.309 CV 1 ASSI { 1257} (( segid " " and resid 54 and name HD3 )) (( segid " " and resid 54 and name HN )) 2.400 2.400 3.600 peak 1257 spectrum 1 weight 0.10000E+01 volume 0.32919E-02 ppm1 0.990 ppm2 8.820 CV 1 ASSI { 1259} (( segid " " and resid 54 and name HB3 )) (( segid " " and resid 54 and name HN )) 2.300 2.300 3.700 peak 1259 spectrum 1 weight 0.10000E+01 volume 0.41659E-02 ppm1 1.333 ppm2 8.820 CV 1 ASSI { 1260} (( segid " " and resid 54 and name HG3 )) (( segid " " and resid 54 and name HN )) 2.500 0.800 0.800 peak 1260 spectrum 1 weight 0.10000E+01 volume 0.23694E-02 ppm1 1.581 ppm2 8.820 CV 1 ASSI { 1261} (( segid " " and resid 54 and name HB2 )) (( segid " " and resid 54 and name HN )) 2.500 2.500 3.500 peak 1261 spectrum 1 weight 0.10000E+01 volume 0.26607E-02 ppm1 1.764 ppm2 8.820 CV 1 ASSI { 1263} (( segid " " and resid 54 and name HB3 )) (( segid " " and resid 55 and name HN )) 2.300 2.300 3.700 peak 1263 spectrum 1 weight 0.10000E+01 volume 0.36318E-02 ppm1 1.333 ppm2 9.350 CV 1 ASSI { 1265} (( segid " " and resid 54 and name HA )) (( segid " " and resid 54 and name HB2 )) 2.400 0.700 0.700 peak 1265 spectrum 1 weight 0.10000E+01 volume 0.30103E-02 ppm1 5.054 ppm2 1.759 CV 1 ASSI { 1266} (( segid " " and resid 54 and name HA )) (( segid " " and resid 54 and name HG3 )) 2.400 2.400 3.600 peak 1266 spectrum 1 weight 0.10000E+01 volume 0.33599E-02 ppm1 5.054 ppm2 1.568 CV 1 ASSI { 1267} (( segid " " and resid 54 and name HA )) (( segid " " and resid 54 and name HB3 )) 2.500 0.800 0.800 peak 1267 spectrum 1 weight 0.10000E+01 volume 0.27384E-02 ppm1 5.055 ppm2 1.347 CV 1 ASSI { 1271} (( segid " " and resid 54 and name HE3 )) (( segid " " and resid 54 and name HD3 )) 2.400 0.700 0.700 peak 1271 spectrum 1 weight 0.10000E+01 volume 0.28161E-02 ppm1 2.968 ppm2 0.990 CV 1 ASSI { 1273} (( segid " " and resid 54 and name HE3 )) (( segid " " and resid 54 and name HB3 )) 2.400 2.400 3.600 peak 1273 spectrum 1 weight 0.10000E+01 volume 0.33405E-02 ppm1 2.960 ppm2 1.341 CV 1 ASSI { 1274} (( segid " " and resid 54 and name HE3 )) (( segid " " and resid 54 and name HG3 )) 2.500 2.500 3.500 peak 1274 spectrum 1 weight 0.10000E+01 volume 0.26607E-02 ppm1 2.959 ppm2 1.571 CV 1 ASSI { 1275} (( segid " " and resid 54 and name HE3 )) (( segid " " and resid 54 and name HB2 )) 2.400 2.400 3.600 peak 1275 spectrum 1 weight 0.10000E+01 volume 0.31074E-02 ppm1 2.960 ppm2 1.769 CV 1 ASSI { 1277} (( segid " " and resid 61 and name HB3 )) (( segid " " and resid 61 and name HN )) 2.500 0.800 0.800 peak 1277 spectrum 1 weight 0.10000E+01 volume 0.23208E-02 ppm1 1.827 ppm2 8.232 CV 1 ASSI { 1278} (( segid " " and resid 61 and name HA )) (( segid " " and resid 61 and name HB3 )) 2.400 0.700 0.700 peak 1278 spectrum 1 weight 0.10000E+01 volume 0.30394E-02 ppm1 3.702 ppm2 1.841 CV 1 ASSI { 1279} (( segid " " and resid 61 and name HA )) (( segid " " and resid 61 and name HB2 )) 2.500 0.800 0.800 peak 1279 spectrum 1 weight 0.10000E+01 volume 0.27384E-02 ppm1 3.702 ppm2 1.357 CV 1 ASSI { 1281} (( segid " " and resid 64 and name HA2 )) ( segid " " and resid 61 and name HD2%) 2.500 2.500 3.500 peak 1281 spectrum 1 weight 0.10000E+01 volume 0.27772E-02 ppm1 3.700 ppm2 0.826 CV 1 OR { 1281} (( segid " " and resid 64 and name HA2 )) ( segid " " and resid 61 and name HD1%) ASSI { 1292} (( segid " " and resid 77 and name HA )) (( segid " " and resid 77 and name HB3 )) 2.400 0.700 0.700 peak 1292 spectrum 1 weight 0.10000E+01 volume 0.29326E-02 ppm1 4.495 ppm2 1.985 CV 1 ASSI { 1293} (( segid " " and resid 77 and name HA )) (( segid " " and resid 77 and name HB2 )) 2.500 0.800 0.800 peak 1293 spectrum 1 weight 0.10000E+01 volume 0.24762E-02 ppm1 4.495 ppm2 2.030 CV 1 ASSI { 1294} (( segid " " and resid 77 and name HA )) (( segid " " and resid 77 and name HG3 )) 2.400 0.700 0.700 peak 1294 spectrum 1 weight 0.10000E+01 volume 0.34084E-02 ppm1 4.495 ppm2 2.485 CV 1 ASSI { 1295} (( segid " " and resid 77 and name HA )) (( segid " " and resid 77 and name HG2 )) 2.400 0.700 0.700 peak 1295 spectrum 1 weight 0.10000E+01 volume 0.34084E-02 ppm1 4.495 ppm2 2.567 CV 1 ASSI { 1300} (( segid " " and resid 85 and name HG2 )) (( segid " " and resid 85 and name HG3 )) 6.000 4.500 0.000 peak 1300 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.569 ppm2 2.527 CV 1 ASSI { 1301} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HB3 )) 2.500 0.800 0.800 peak 1301 spectrum 1 weight 0.10000E+01 volume 0.22237E-02 ppm1 2.796 ppm2 2.529 CV 1 ASSI { 1305} (( segid " " and resid 71 and name HA2 )) (( segid " " and resid 72 and name HN )) 2.500 0.800 0.800 peak 1305 spectrum 1 weight 0.10000E+01 volume 0.24179E-02 ppm1 4.030 ppm2 8.372 CV 1 OR { 1305} (( segid " " and resid 71 and name HA1 )) (( segid " " and resid 72 and name HN )) ASSI { 1306} (( segid " " and resid 18 and name HA )) ( segid " " and resid 18 and name HD% ) 2.500 2.500 3.500 peak 1306 spectrum 1 weight 0.10000E+01 volume 0.26316E-02 ppm1 4.937 ppm2 6.909 CV 1 ASSI { 1310} (( segid " " and resid 18 and name HB3 )) ( segid " " and resid 18 and name HD% ) 2.300 0.700 0.700 peak 1310 spectrum 1 weight 0.10000E+01 volume 0.37580E-02 ppm1 3.090 ppm2 6.911 CV 1 ASSI { 1313} (( segid " " and resid 109 and name HD22)) (( segid " " and resid 109 and name HD21)) 2.700 0.900 0.900 peak 1313 spectrum 1 weight 0.10000E+01 volume 0.16217E-02 ppm1 6.895 ppm2 7.600 CV 1 ASSI { 1314} (( segid " " and resid 109 and name HB2 )) (( segid " " and resid 109 and name HD21)) 2.400 0.700 0.700 peak 1314 spectrum 1 weight 0.10000E+01 volume 0.35347E-02 ppm1 2.835 ppm2 7.605 CV 1 ASSI { 1315} (( segid " " and resid 109 and name HB3 )) (( segid " " and resid 109 and name HD21)) 2.400 0.700 0.700 peak 1315 spectrum 1 weight 0.10000E+01 volume 0.28161E-02 ppm1 2.733 ppm2 7.598 CV 1 ASSI { 1316} (( segid " " and resid 109 and name HB2 )) (( segid " " and resid 109 and name HD22)) 2.400 2.400 3.600 peak 1316 spectrum 1 weight 0.10000E+01 volume 0.34084E-02 ppm1 2.841 ppm2 6.895 CV 1 ASSI { 1318} (( segid " " and resid 11 and name HE22)) (( segid " " and resid 11 and name HE21)) 2.500 0.800 0.800 peak 1318 spectrum 1 weight 0.10000E+01 volume 0.25248E-02 ppm1 6.835 ppm2 7.502 CV 1 ASSI { 1319} (( segid " " and resid 101 and name HA )) (( segid " " and resid 101 and name HB2 )) 2.400 0.700 0.700 peak 1319 spectrum 1 weight 0.10000E+01 volume 0.28452E-02 ppm1 4.922 ppm2 1.904 CV 1 ASSI { 1320} (( segid " " and resid 101 and name HA )) (( segid " " and resid 101 and name HB3 )) 2.400 0.700 0.700 peak 1320 spectrum 1 weight 0.10000E+01 volume 0.33890E-02 ppm1 4.918 ppm2 1.837 CV 1 ASSI { 1321} (( segid " " and resid 101 and name HA )) (( segid " " and resid 101 and name HG3 )) 2.400 0.700 0.700 peak 1321 spectrum 1 weight 0.10000E+01 volume 0.32142E-02 ppm1 4.922 ppm2 1.975 CV 1 OR { 1321} (( segid " " and resid 101 and name HA )) (( segid " " and resid 101 and name HG2 )) ASSI { 1322} (( segid " " and resid 101 and name HG3 )) (( segid " " and resid 101 and name HN )) 2.300 0.700 0.700 peak 1322 spectrum 1 weight 0.10000E+01 volume 0.40785E-02 ppm1 1.981 ppm2 8.018 CV 1 ASSI { 1323} (( segid " " and resid 101 and name HB2 )) (( segid " " and resid 101 and name HN )) 2.400 2.400 3.600 peak 1323 spectrum 1 weight 0.10000E+01 volume 0.30006E-02 ppm1 1.907 ppm2 8.019 CV 1 ASSI { 1324} (( segid " " and resid 101 and name HB3 )) (( segid " " and resid 101 and name HN )) 2.300 2.300 3.700 peak 1324 spectrum 1 weight 0.10000E+01 volume 0.36609E-02 ppm1 1.837 ppm2 8.019 CV 1 ASSI { 1325} (( segid " " and resid 99 and name HD3 )) (( segid " " and resid 99 and name HH21)) 2.500 2.500 3.500 peak 1325 spectrum 1 weight 0.10000E+01 volume 0.22334E-02 ppm1 2.942 ppm2 6.348 CV 1 OR { 1325} (( segid " " and resid 99 and name HD2 )) (( segid " " and resid 99 and name HH21)) OR { 1325} (( segid " " and resid 99 and name HD3 )) (( segid " " and resid 99 and name HH22)) ASSI { 1326} (( segid " " and resid 99 and name HG2 )) (( segid " " and resid 99 and name HH21)) 2.400 2.400 3.600 peak 1326 spectrum 1 weight 0.10000E+01 volume 0.33890E-02 ppm1 1.446 ppm2 6.346 CV 1 OR { 1326} (( segid " " and resid 99 and name HG2 )) (( segid " " and resid 99 and name HH22)) OR { 1326} (( segid " " and resid 99 and name HG3 )) (( segid " " and resid 99 and name HH21)) ASSI { 1327} (( segid " " and resid 99 and name HH22)) (( segid " " and resid 99 and name HE )) 2.500 2.500 3.500 peak 1327 spectrum 1 weight 0.10000E+01 volume 0.23014E-02 ppm1 6.352 ppm2 7.366 CV 1 ASSI { 1328} ( segid " " and resid 31 and name HD1%) (( segid " " and resid 26 and name HE3 )) 2.400 2.400 3.600 peak 1328 spectrum 1 weight 0.10000E+01 volume 0.31560E-02 ppm1 -0.996 ppm2 7.202 CV 1 OR { 1328} ( segid " " and resid 31 and name HD2%) (( segid " " and resid 26 and name HE3 )) ASSI { 1329} ( segid " " and resid 31 and name HD1%) (( segid " " and resid 26 and name HH2 )) 2.400 2.400 3.600 peak 1329 spectrum 1 weight 0.10000E+01 volume 0.34764E-02 ppm1 -1.000 ppm2 7.101 CV 1 OR { 1329} ( segid " " and resid 31 and name HD2%) (( segid " " and resid 26 and name HH2 )) ASSI { 1332} (( segid " " and resid 100 and name HB3 )) (( segid " " and resid 101 and name HN )) 2.400 0.700 0.700 peak 1332 spectrum 1 weight 0.10000E+01 volume 0.28355E-02 ppm1 0.332 ppm2 8.012 CV 1 ASSI { 1339} (( segid " " and resid 23 and name HN )) (( segid " " and resid 22 and name HN )) 2.500 0.800 0.800 peak 1339 spectrum 1 weight 0.10000E+01 volume 0.26898E-02 ppm1 8.695 ppm2 10.056 CV 1 ASSI { 1340} (( segid " " and resid 29 and name HN )) (( segid " " and resid 28 and name HN )) 2.400 0.700 0.700 peak 1340 spectrum 1 weight 0.10000E+01 volume 0.30588E-02 ppm1 8.647 ppm2 9.956 CV 1 ASSI { 1343} (( segid " " and resid 35 and name HN )) (( segid " " and resid 34 and name HN )) 2.400 0.700 0.700 peak 1343 spectrum 1 weight 0.10000E+01 volume 0.28841E-02 ppm1 9.080 ppm2 9.666 CV 1 ASSI { 1345} (( segid " " and resid 100 and name HB3 )) (( segid " " and resid 100 and name HN )) 2.400 0.700 0.700 peak 1345 spectrum 1 weight 0.10000E+01 volume 0.30103E-02 ppm1 0.333 ppm2 8.838 CV 1 ASSI { 1346} (( segid " " and resid 100 and name HG )) (( segid " " and resid 100 and name HB3 )) 2.500 0.800 0.800 peak 1346 spectrum 1 weight 0.10000E+01 volume 0.25830E-02 ppm1 1.329 ppm2 0.332 CV 1 ASSI { 1347} (( segid " " and resid 89 and name HA )) (( segid " " and resid 89 and name HB3 )) 2.500 0.800 0.800 peak 1347 spectrum 1 weight 0.10000E+01 volume 0.24568E-02 ppm1 4.692 ppm2 3.029 CV 1 ASSI { 1348} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HB2 )) 2.500 0.800 0.800 peak 1348 spectrum 1 weight 0.10000E+01 volume 0.22820E-02 ppm1 4.935 ppm2 3.431 CV 1 ASSI { 1349} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HB3 )) 2.500 0.800 0.800 peak 1349 spectrum 1 weight 0.10000E+01 volume 0.25442E-02 ppm1 4.931 ppm2 3.089 CV 1 ASSI { 1351} (( segid " " and resid 97 and name HA )) ( segid " " and resid 97 and name HD1%) 2.400 2.400 3.600 peak 1351 spectrum 1 weight 0.10000E+01 volume 0.28161E-02 ppm1 4.513 ppm2 0.454 CV 1 ASSI { 1354} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HG2 )) 2.500 2.500 3.500 peak 1354 spectrum 1 weight 0.10000E+01 volume 0.24179E-02 ppm1 4.303 ppm2 2.302 CV 1 ASSI { 1355} (( segid " " and resid 53 and name HA )) (( segid " " and resid 53 and name HG3 )) 2.500 2.500 3.500 peak 1355 spectrum 1 weight 0.10000E+01 volume 0.27675E-02 ppm1 4.782 ppm2 1.682 CV 1 ASSI { 1356} ( segid " " and resid 31 and name HD1%) (( segid " " and resid 26 and name HE1 )) 2.300 2.300 3.700 peak 1356 spectrum 1 weight 0.10000E+01 volume 0.39037E-02 ppm1 -0.995 ppm2 9.896 CV 1 ASSI { 1358} ( segid " " and resid 35 and name HD2%) (( segid " " and resid 34 and name HN )) 2.400 2.400 3.600 peak 1358 spectrum 1 weight 0.10000E+01 volume 0.29035E-02 ppm1 0.973 ppm2 9.665 CV 1 OR { 1358} ( segid " " and resid 35 and name HD1%) (( segid " " and resid 34 and name HN )) ASSI { 1359} (( segid " " and resid 20 and name HA )) (( segid " " and resid 26 and name HE1 )) 2.300 2.300 3.700 peak 1359 spectrum 1 weight 0.10000E+01 volume 0.43601E-02 ppm1 5.570 ppm2 9.894 CV 1 ASSI { 1360} (( segid " " and resid 52 and name HN )) (( segid " " and resid 51 and name HN )) 2.500 0.800 0.800 peak 1360 spectrum 1 weight 0.10000E+01 volume 0.25442E-02 ppm1 7.846 ppm2 9.466 CV 1 ASSI { 1361} (( segid " " and resid 9 and name HN )) (( segid " " and resid 8 and name HN )) 2.500 0.800 0.800 peak 1361 spectrum 1 weight 0.10000E+01 volume 0.25053E-02 ppm1 7.989 ppm2 9.453 CV 1 ASSI { 1362} (( segid " " and resid 7 and name HN )) (( segid " " and resid 8 and name HN )) 2.400 0.700 0.700 peak 1362 spectrum 1 weight 0.10000E+01 volume 0.32919E-02 ppm1 9.062 ppm2 9.453 CV 1 ASSI { 1365} ( segid " " and resid 25 and name HD% ) (( segid " " and resid 26 and name HN )) 2.300 2.300 3.700 peak 1365 spectrum 1 weight 0.10000E+01 volume 0.37969E-02 ppm1 7.178 ppm2 9.345 CV 1 ASSI { 1367} (( segid " " and resid 15 and name HN )) (( segid " " and resid 14 and name HN )) 2.500 0.800 0.800 peak 1367 spectrum 1 weight 0.10000E+01 volume 0.25442E-02 ppm1 6.565 ppm2 9.302 CV 1 ASSI { 1368} ( segid " " and resid 60 and name HD% ) (( segid " " and resid 60 and name HN )) 2.400 2.400 3.600 peak 1368 spectrum 1 weight 0.10000E+01 volume 0.28355E-02 ppm1 6.436 ppm2 8.828 CV 1 ASSI { 1369} (( segid " " and resid 19 and name HA )) (( segid " " and resid 100 and name HN )) 2.400 0.700 0.700 peak 1369 spectrum 1 weight 0.10000E+01 volume 0.31948E-02 ppm1 5.676 ppm2 8.834 CV 1 ASSI { 1370} (( segid " " and resid 26 and name HA )) (( segid " " and resid 7 and name HN )) 2.400 0.700 0.700 peak 1370 spectrum 1 weight 0.10000E+01 volume 0.32822E-02 ppm1 5.870 ppm2 9.047 CV 1 ASSI { 1376} ( segid " " and resid 4 and name HD2%) (( segid " " and resid 5 and name HN )) 2.300 2.300 3.700 peak 1376 spectrum 1 weight 0.10000E+01 volume 0.37095E-02 ppm1 -0.046 ppm2 8.148 CV 1 OR { 1376} ( segid " " and resid 4 and name HD1%) (( segid " " and resid 5 and name HN )) ASSI { 1377} (( segid " " and resid 100 and name HB2 )) (( segid " " and resid 101 and name HN )) 2.400 2.400 3.600 peak 1377 spectrum 1 weight 0.10000E+01 volume 0.28161E-02 ppm1 0.991 ppm2 8.013 CV 1 ASSI { 1396} ( segid " " and resid 22 and name HG2%) (( segid " " and resid 24 and name HE22)) 2.300 0.700 0.700 peak 1396 spectrum 1 weight 0.10000E+01 volume 0.38260E-02 ppm1 0.506 ppm2 6.954 CV 1 ASSI { 1397} ( segid " " and resid 22 and name HD1%) (( segid " " and resid 24 and name HE22)) 2.400 2.400 3.600 peak 1397 spectrum 1 weight 0.10000E+01 volume 0.34473E-02 ppm1 0.605 ppm2 6.960 CV 1 ASSI { 1402} ( segid " " and resid 22 and name HG2%) (( segid " " and resid 24 and name HE21)) 2.300 0.700 0.700 peak 1402 spectrum 1 weight 0.10000E+01 volume 0.42144E-02 ppm1 0.501 ppm2 7.312 CV 1 ASSI { 1403} ( segid " " and resid 22 and name HD1%) (( segid " " and resid 24 and name HE21)) 2.400 2.400 3.600 peak 1403 spectrum 1 weight 0.10000E+01 volume 0.35832E-02 ppm1 0.601 ppm2 7.311 CV 1 ASSI { 1407} (( segid " " and resid 33 and name HA )) (( segid " " and resid 32 and name HA )) 2.300 2.300 3.700 peak 1407 spectrum 1 weight 0.10000E+01 volume 0.37969E-02 ppm1 4.186 ppm2 5.346 CV 1 ASSI { 1410} ( segid " " and resid 13 and name HD1%) (( segid " " and resid 5 and name HN )) 2.400 0.700 0.700 peak 1410 spectrum 1 weight 0.10000E+01 volume 0.33599E-02 ppm1 0.180 ppm2 8.141 CV 1 ASSI { 1412} ( segid " " and resid 13 and name HD1%) (( segid " " and resid 26 and name HN )) 2.300 2.300 3.700 peak 1412 spectrum 1 weight 0.10000E+01 volume 0.37580E-02 ppm1 0.196 ppm2 9.352 CV 1 ASSI { 1414} (( segid " " and resid 1 and name HA2 )) (( segid " " and resid 2 and name HN )) 2.500 0.800 0.800 peak 1414 spectrum 1 weight 0.10000E+01 volume 0.24859E-02 ppm1 3.855 ppm2 8.598 CV 1 OR { 1414} (( segid " " and resid 1 and name HA1 )) (( segid " " and resid 2 and name HN )) ASSI { 1415} (( segid " " and resid 99 and name HA )) (( segid " " and resid 19 and name HA )) 2.400 0.700 0.700 peak 1415 spectrum 1 weight 0.10000E+01 volume 0.30977E-02 ppm1 4.828 ppm2 5.665 CV 1 ASSI { 1416} (( segid " " and resid 9 and name HA )) (( segid " " and resid 10 and name HN )) 2.300 2.300 3.700 peak 1416 spectrum 1 weight 0.10000E+01 volume 0.39911E-02 ppm1 5.022 ppm2 7.858 CV 1 ASSI { 1422} (( segid " " and resid 61 and name HG )) ( segid " " and resid 60 and name HD% ) 2.500 2.500 3.500 peak 1422 spectrum 1 weight 0.10000E+01 volume 0.27093E-02 ppm1 0.729 ppm2 6.574 CV 1 ASSI { 1423} ( segid " " and resid 61 and name HD2%) ( segid " " and resid 60 and name HD% ) 2.400 0.700 0.700 peak 1423 spectrum 1 weight 0.10000E+01 volume 0.35347E-02 ppm1 0.826 ppm2 6.575 CV 1 OR { 1423} ( segid " " and resid 61 and name HD1%) ( segid " " and resid 60 and name HD% ) ASSI { 1424} ( segid " " and resid 55 and name HD2%) ( segid " " and resid 60 and name HD% ) 2.400 0.700 0.700 peak 1424 spectrum 1 weight 0.10000E+01 volume 0.30686E-02 ppm1 0.935 ppm2 6.577 CV 1 OR { 1424} ( segid " " and resid 55 and name HD1%) ( segid " " and resid 60 and name HD% ) ASSI { 1428} (( segid " " and resid 94 and name HN )) (( segid " " and resid 93 and name HN )) 2.500 0.800 0.800 peak 1428 spectrum 1 weight 0.10000E+01 volume 0.22820E-02 ppm1 7.575 ppm2 8.494 CV 1 ASSI { 1429} (( segid " " and resid 53 and name HN )) (( segid " " and resid 50 and name HN )) 2.500 2.500 3.500 peak 1429 spectrum 1 weight 0.10000E+01 volume 0.26024E-02 ppm1 7.623 ppm2 8.421 CV 1 ASSI { 1430} (( segid " " and resid 30 and name HN )) (( segid " " and resid 29 and name HN )) 2.500 0.800 0.800 peak 1430 spectrum 1 weight 0.10000E+01 volume 0.26316E-02 ppm1 7.656 ppm2 8.644 CV 1 ASSI { 1431} (( segid " " and resid 17 and name HN )) (( segid " " and resid 16 and name HN )) 2.500 0.800 0.800 peak 1431 spectrum 1 weight 0.10000E+01 volume 0.25248E-02 ppm1 7.889 ppm2 8.536 CV 1 ASSI { 1432} (( segid " " and resid 24 and name HN )) (( segid " " and resid 23 and name HN )) 2.500 2.500 3.500 peak 1432 spectrum 1 weight 0.10000E+01 volume 0.24762E-02 ppm1 7.961 ppm2 8.686 CV 1 ASSI { 1433} (( segid " " and resid 37 and name HN )) (( segid " " and resid 38 and name HN )) 2.500 0.800 0.800 peak 1433 spectrum 1 weight 0.10000E+01 volume 0.27384E-02 ppm1 8.038 ppm2 8.872 CV 1 ASSI { 1435} ( segid " " and resid 25 and name HD% ) (( segid " " and resid 25 and name HN )) 2.400 2.400 3.600 peak 1435 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 7.179 ppm2 8.439 CV 1 ASSI { 1436} ( segid " " and resid 105 and name HD% ) (( segid " " and resid 106 and name HN )) 2.400 2.400 3.600 peak 1436 spectrum 1 weight 0.10000E+01 volume 0.29812E-02 ppm1 7.209 ppm2 8.151 CV 1 ASSI { 1437} (( segid " " and resid 27 and name HE1 )) (( segid " " and resid 11 and name HN )) 2.400 2.400 3.600 peak 1437 spectrum 1 weight 0.10000E+01 volume 0.34181E-02 ppm1 7.238 ppm2 8.287 CV 1 ASSI { 1441} ( segid " " and resid 48 and name HD% ) (( segid " " and resid 57 and name HN )) 2.300 2.300 3.700 peak 1441 spectrum 1 weight 0.10000E+01 volume 0.42144E-02 ppm1 6.234 ppm2 8.949 CV 1 ASSI { 1442} (( segid " " and resid 81 and name HA )) (( segid " " and resid 82 and name HD2 )) 2.600 0.800 0.800 peak 1442 spectrum 1 weight 0.10000E+01 volume 0.21752E-02 ppm1 4.642 ppm2 3.813 CV 1 ASSI { 1443} (( segid " " and resid 81 and name HA )) (( segid " " and resid 82 and name HD3 )) 2.500 0.800 0.800 peak 1443 spectrum 1 weight 0.10000E+01 volume 0.23208E-02 ppm1 4.642 ppm2 3.724 CV 1 ASSI { 1444} (( segid " " and resid 31 and name HA )) ( segid " " and resid 31 and name HD2%) 2.500 0.800 0.800 peak 1444 spectrum 1 weight 0.10000E+01 volume 0.24956E-02 ppm1 4.014 ppm2 -1.004 CV 1 OR { 1444} (( segid " " and resid 31 and name HA )) ( segid " " and resid 31 and name HD1%) ASSI { 1448} (( segid " " and resid 36 and name HB3 )) (( segid " " and resid 36 and name HA )) 2.300 0.700 0.700 peak 1448 spectrum 1 weight 0.10000E+01 volume 0.36803E-02 ppm1 3.217 ppm2 5.004 CV 1 ASSI { 1449} (( segid " " and resid 94 and name HA )) ( segid " " and resid 48 and name HD% ) 2.500 2.500 3.500 peak 1449 spectrum 1 weight 0.10000E+01 volume 0.26898E-02 ppm1 4.045 ppm2 6.228 CV 1 ASSI { 1450} (( segid " " and resid 57 and name HA )) ( segid " " and resid 48 and name HD% ) 2.500 2.500 3.500 peak 1450 spectrum 1 weight 0.10000E+01 volume 0.26898E-02 ppm1 3.597 ppm2 6.230 CV 1 ASSI { 1452} (( segid " " and resid 60 and name HB3 )) ( segid " " and resid 48 and name HD% ) 2.500 2.500 3.500 peak 1452 spectrum 1 weight 0.10000E+01 volume 0.24082E-02 ppm1 2.722 ppm2 6.228 CV 1 OR { 1452} (( segid " " and resid 93 and name HB3 )) ( segid " " and resid 48 and name HD% ) OR { 1452} (( segid " " and resid 60 and name HB2 )) ( segid " " and resid 48 and name HD% ) ASSI { 1461} (( segid " " and resid 57 and name HA )) ( segid " " and resid 60 and name HD% ) 2.400 0.700 0.700 peak 1461 spectrum 1 weight 0.10000E+01 volume 0.30394E-02 ppm1 3.601 ppm2 6.421 CV 1 ASSI { 1463} ( segid " " and resid 48 and name HD% ) ( segid " " and resid 60 and name HD% ) 2.400 2.400 3.600 peak 1463 spectrum 1 weight 0.10000E+01 volume 0.28258E-02 ppm1 6.243 ppm2 6.575 CV 1 ASSI { 1464} (( segid " " and resid 99 and name HH21)) ( segid " " and resid 17 and name HD% ) 2.400 0.700 0.700 peak 1464 spectrum 1 weight 0.10000E+01 volume 0.30686E-02 ppm1 6.360 ppm2 7.036 CV 1 ASSI { 1465} (( segid " " and resid 55 and name HA )) (( segid " " and resid 34 and name HN )) 2.400 2.400 3.600 peak 1465 spectrum 1 weight 0.10000E+01 volume 0.33502E-02 ppm1 6.105 ppm2 9.664 CV 1 ASSI { 1466} (( segid " " and resid 27 and name HN )) (( segid " " and resid 26 and name HN )) 2.500 2.500 3.500 peak 1466 spectrum 1 weight 0.10000E+01 volume 0.27967E-02 ppm1 9.155 ppm2 9.352 CV 1 ASSI { 1467} (( segid " " and resid 36 and name HN )) (( segid " " and resid 35 and name HN )) 2.500 0.800 0.800 peak 1467 spectrum 1 weight 0.10000E+01 volume 0.23888E-02 ppm1 8.243 ppm2 9.068 CV 1 ASSI { 1468} (( segid " " and resid 91 and name HN )) (( segid " " and resid 92 and name HN )) 2.500 0.800 0.800 peak 1468 spectrum 1 weight 0.10000E+01 volume 0.26316E-02 ppm1 8.340 ppm2 8.996 CV 1 ASSI { 1469} (( segid " " and resid 58 and name HN )) (( segid " " and resid 57 and name HN )) 2.400 0.700 0.700 peak 1469 spectrum 1 weight 0.10000E+01 volume 0.28646E-02 ppm1 8.194 ppm2 8.966 CV 1 ASSI { 1472} (( segid " " and resid 64 and name HN )) (( segid " " and resid 65 and name HN )) 2.500 0.800 0.800 peak 1472 spectrum 1 weight 0.10000E+01 volume 0.22432E-02 ppm1 7.665 ppm2 7.934 CV 1 ASSI { 1475} (( segid " " and resid 65 and name HN )) (( segid " " and resid 66 and name HN )) 2.400 2.400 3.600 peak 1475 spectrum 1 weight 0.10000E+01 volume 0.30006E-02 ppm1 7.939 ppm2 8.334 CV 1 ASSI { 1476} (( segid " " and resid 63 and name HN )) (( segid " " and resid 64 and name HN )) 2.500 0.800 0.800 peak 1476 spectrum 1 weight 0.10000E+01 volume 0.22820E-02 ppm1 7.484 ppm2 7.654 CV 1 ASSI { 1477} (( segid " " and resid 63 and name HN )) (( segid " " and resid 65 and name HN )) 2.400 2.400 3.600 peak 1477 spectrum 1 weight 0.10000E+01 volume 0.33987E-02 ppm1 7.480 ppm2 7.935 CV 1 ASSI { 1479} (( segid " " and resid 62 and name HA )) (( segid " " and resid 64 and name HN )) 2.400 2.400 3.600 peak 1479 spectrum 1 weight 0.10000E+01 volume 0.28938E-02 ppm1 4.037 ppm2 7.655 CV 1 ASSI { 1481} (( segid " " and resid 63 and name HN )) (( segid " " and resid 62 and name HN )) 2.500 0.800 0.800 peak 1481 spectrum 1 weight 0.10000E+01 volume 0.25151E-02 ppm1 7.475 ppm2 7.822 CV 1 ASSI { 1482} (( segid " " and resid 62 and name HN )) (( segid " " and resid 61 and name HN )) 2.400 0.700 0.700 peak 1482 spectrum 1 weight 0.10000E+01 volume 0.28258E-02 ppm1 7.837 ppm2 8.228 CV 1 ASSI { 1483} (( segid " " and resid 91 and name HB2 )) ( segid " " and resid 48 and name HD% ) 2.300 2.300 3.700 peak 1483 spectrum 1 weight 0.10000E+01 volume 0.42630E-02 ppm1 2.810 ppm2 6.478 CV 1 ASSI { 1484} (( segid " " and resid 61 and name HN )) (( segid " " and resid 60 and name HN )) 2.400 0.700 0.700 peak 1484 spectrum 1 weight 0.10000E+01 volume 0.28841E-02 ppm1 8.239 ppm2 8.834 CV 1 ASSI { 1486} (( segid " " and resid 60 and name HA )) (( segid " " and resid 61 and name HN )) 6.000 4.500 0.000 peak 1486 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.019 ppm2 8.225 CV 1 ASSI { 1487} (( segid " " and resid 59 and name HB3 )) (( segid " " and resid 60 and name HN )) 2.300 2.300 3.700 peak 1487 spectrum 1 weight 0.10000E+01 volume 0.37677E-02 ppm1 2.554 ppm2 8.833 CV 1 ASSI { 1488} (( segid " " and resid 59 and name HB2 )) (( segid " " and resid 60 and name HN )) 2.400 2.400 3.600 peak 1488 spectrum 1 weight 0.10000E+01 volume 0.32045E-02 ppm1 3.118 ppm2 8.832 CV 1 ASSI { 1490} (( segid " " and resid 101 and name HB3 )) (( segid " " and resid 102 and name HN )) 2.400 2.400 3.600 peak 1490 spectrum 1 weight 0.10000E+01 volume 0.30977E-02 ppm1 1.834 ppm2 9.331 CV 1 ASSI { 1491} (( segid " " and resid 101 and name HB2 )) (( segid " " and resid 102 and name HN )) 2.400 2.400 3.600 peak 1491 spectrum 1 weight 0.10000E+01 volume 0.31948E-02 ppm1 1.882 ppm2 9.328 CV 1 ASSI { 1492} (( segid " " and resid 101 and name HG2 )) (( segid " " and resid 102 and name HN )) 2.400 2.400 3.600 peak 1492 spectrum 1 weight 0.10000E+01 volume 0.29520E-02 ppm1 1.967 ppm2 9.331 CV 1 OR { 1492} (( segid " " and resid 101 and name HG3 )) (( segid " " and resid 102 and name HN )) ASSI { 1494} (( segid " " and resid 93 and name HN )) (( segid " " and resid 92 and name HN )) 2.500 0.800 0.800 peak 1494 spectrum 1 weight 0.10000E+01 volume 0.24859E-02 ppm1 8.500 ppm2 8.996 CV 1 ASSI { 1496} (( segid " " and resid 111 and name HG12)) (( segid " " and resid 112 and name HN )) 2.200 2.200 3.800 peak 1496 spectrum 1 weight 0.10000E+01 volume 0.51369E-02 ppm1 1.424 ppm2 8.438 CV 1 ASSI { 1497} (( segid " " and resid 111 and name HA )) (( segid " " and resid 112 and name HN )) 2.600 0.800 0.800 peak 1497 spectrum 1 weight 0.10000E+01 volume 0.20781E-02 ppm1 4.218 ppm2 8.439 CV 1 ASSI { 1498} (( segid " " and resid 110 and name HA2 )) (( segid " " and resid 111 and name HN )) 2.500 0.800 0.800 peak 1498 spectrum 1 weight 0.10000E+01 volume 0.23014E-02 ppm1 3.964 ppm2 7.995 CV 1 ASSI { 1500} (( segid " " and resid 112 and name HA )) (( segid " " and resid 113 and name HN )) 2.500 0.800 0.800 peak 1500 spectrum 1 weight 0.10000E+01 volume 0.24374E-02 ppm1 4.696 ppm2 8.270 CV 1 ASSI { 1501} (( segid " " and resid 113 and name HA )) (( segid " " and resid 114 and name HN )) 2.400 0.700 0.700 peak 1501 spectrum 1 weight 0.10000E+01 volume 0.29520E-02 ppm1 4.676 ppm2 7.881 CV 1 ASSI { 1502} (( segid " " and resid 4 and name HA )) ( segid " " and resid 25 and name HD% ) 2.400 0.700 0.700 peak 1502 spectrum 1 weight 0.10000E+01 volume 0.34570E-02 ppm1 4.202 ppm2 7.162 CV 1 ASSI { 1511} (( segid " " and resid 25 and name HN )) (( segid " " and resid 26 and name HN )) 2.300 2.300 3.700 peak 1511 spectrum 1 weight 0.10000E+01 volume 0.36706E-02 ppm1 8.442 ppm2 9.348 CV 1 ASSI { 1512} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 17 and name HN )) 2.300 0.700 0.700 peak 1512 spectrum 1 weight 0.10000E+01 volume 0.37192E-02 ppm1 2.589 ppm2 7.875 CV 1 ASSI { 1513} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 17 and name HN )) 2.500 0.800 0.800 peak 1513 spectrum 1 weight 0.10000E+01 volume 0.25830E-02 ppm1 3.422 ppm2 7.875 CV 1 ASSI { 1519} (( segid " " and resid 20 and name HB2 )) ( segid " " and resid 25 and name HD% ) 2.300 0.700 0.700 peak 1519 spectrum 1 weight 0.10000E+01 volume 0.37192E-02 ppm1 1.852 ppm2 7.163 CV 1 ASSI { 1520} (( segid " " and resid 20 and name HB3 )) ( segid " " and resid 25 and name HD% ) 2.500 0.800 0.800 peak 1520 spectrum 1 weight 0.10000E+01 volume 0.26413E-02 ppm1 1.663 ppm2 7.164 CV 1 ASSI { 1522} (( segid " " and resid 75 and name HB2 )) (( segid " " and resid 76 and name HN )) 2.400 2.400 3.600 peak 1522 spectrum 1 weight 0.10000E+01 volume 0.34278E-02 ppm1 2.723 ppm2 8.029 CV 1 ASSI { 1530} ( segid " " and resid 48 and name HD% ) (( segid " " and resid 92 and name HN )) 2.300 2.300 3.700 peak 1530 spectrum 1 weight 0.10000E+01 volume 0.46514E-02 ppm1 6.235 ppm2 8.981 CV 1 ASSI { 1531} ( segid " " and resid 48 and name HD% ) (( segid " " and resid 47 and name HN )) 2.400 2.400 3.600 peak 1531 spectrum 1 weight 0.10000E+01 volume 0.30783E-02 ppm1 6.237 ppm2 8.878 CV 1 ASSI { 1532} ( segid " " and resid 48 and name HD% ) (( segid " " and resid 49 and name HN )) 2.400 2.400 3.600 peak 1532 spectrum 1 weight 0.10000E+01 volume 0.32045E-02 ppm1 6.238 ppm2 8.837 CV 1 ASSI { 1533} (( segid " " and resid 105 and name HN )) (( segid " " and resid 104 and name HN )) 2.500 0.800 0.800 peak 1533 spectrum 1 weight 0.10000E+01 volume 0.24179E-02 ppm1 7.638 ppm2 8.115 CV 1 ASSI { 1534} (( segid " " and resid 105 and name HN )) (( segid " " and resid 106 and name HN )) 2.400 2.400 3.600 peak 1534 spectrum 1 weight 0.10000E+01 volume 0.28355E-02 ppm1 7.633 ppm2 8.151 CV 1 ASSI { 1538} (( segid " " and resid 64 and name HA2 )) (( segid " " and resid 63 and name HN )) 2.300 2.300 3.700 peak 1538 spectrum 1 weight 0.10000E+01 volume 0.36997E-02 ppm1 3.700 ppm2 7.480 CV 1 ASSI { 1541} (( segid " " and resid 15 and name HN )) (( segid " " and resid 4 and name HN )) 2.200 2.200 3.800 peak 1541 spectrum 1 weight 0.10000E+01 volume 0.47194E-02 ppm1 6.574 ppm2 8.333 CV 1 OR { 1541} ( segid " " and resid 60 and name HE% ) (( segid " " and resid 91 and name HN )) OR { 1541} ( segid " " and resid 60 and name HE% ) (( segid " " and resid 66 and name HN )) ASSI { 1548} (( segid " " and resid 107 and name HA )) ( segid " " and resid 105 and name HD% ) 2.400 2.400 3.600 peak 1548 spectrum 1 weight 0.10000E+01 volume 0.35638E-02 ppm1 4.204 ppm2 7.341 CV 1 ASSI { 1550} ( segid " " and resid 22 and name HG2%) (( segid " " and resid 23 and name HN )) 2.400 2.400 3.600 peak 1550 spectrum 1 weight 0.10000E+01 volume 0.30588E-02 ppm1 0.495 ppm2 8.685 CV 1 ASSI { 1556} ( segid " " and resid 76 and name HG2%) (( segid " " and resid 77 and name HN )) 2.500 0.800 0.800 peak 1556 spectrum 1 weight 0.10000E+01 volume 0.22820E-02 ppm1 0.929 ppm2 8.411 CV 1 OR { 1556} ( segid " " and resid 76 and name HG1%) (( segid " " and resid 77 and name HN )) ASSI { 1560} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 34 and name HN )) 2.300 2.300 3.700 peak 1560 spectrum 1 weight 0.10000E+01 volume 0.39716E-02 ppm1 0.413 ppm2 9.668 CV 1 OR { 1560} ( segid " " and resid 40 and name HD2%) (( segid " " and resid 34 and name HN )) ASSI { 1561} (( segid " " and resid 97 and name HG12)) (( segid " " and resid 97 and name HN )) 2.400 0.700 0.700 peak 1561 spectrum 1 weight 0.10000E+01 volume 0.33890E-02 ppm1 0.415 ppm2 8.245 CV 1 ASSI { 1563} (( segid " " and resid 52 and name HA2 )) ( segid " " and resid 49 and name HD% ) 2.400 2.400 3.600 peak 1563 spectrum 1 weight 0.10000E+01 volume 0.29812E-02 ppm1 3.428 ppm2 6.717 CV 1 ASSI { 1567} ( segid " " and resid 47 and name HD1%) ( segid " " and resid 31 and name HD2%) 2.500 0.800 0.800 peak 1567 spectrum 1 weight 0.10000E+01 volume 0.26024E-02 ppm1 0.620 ppm2 -1.002 CV 1 OR { 1567} ( segid " " and resid 47 and name HD2%) ( segid " " and resid 31 and name HD2%) OR { 1567} ( segid " " and resid 47 and name HD1%) ( segid " " and resid 31 and name HD1%) ASSI { 1568} ( segid " " and resid 21 and name HB% ) ( segid " " and resid 31 and name HD1%) 2.400 2.400 3.600 peak 1568 spectrum 1 weight 0.10000E+01 volume 0.28938E-02 ppm1 1.156 ppm2 -1.002 CV 1 OR { 1568} ( segid " " and resid 21 and name HB% ) ( segid " " and resid 31 and name HD2%) ASSI { 1569} (( segid " " and resid 54 and name HE3 )) ( segid " " and resid 31 and name HD2%) 2.400 2.400 3.600 peak 1569 spectrum 1 weight 0.10000E+01 volume 0.36026E-02 ppm1 2.978 ppm2 -1.002 CV 1 OR { 1569} (( segid " " and resid 54 and name HE3 )) ( segid " " and resid 31 and name HD1%) ASSI { 1572} (( segid " " and resid 31 and name HB2 )) ( segid " " and resid 31 and name HD2%) 2.400 0.700 0.700 peak 1572 spectrum 1 weight 0.10000E+01 volume 0.30006E-02 ppm1 1.854 ppm2 -1.000 CV 1 OR { 1572} (( segid " " and resid 31 and name HB2 )) ( segid " " and resid 31 and name HD1%) ASSI { 1574} (( segid " " and resid 31 and name HA )) ( segid " " and resid 31 and name HD2%) 2.400 0.700 0.700 peak 1574 spectrum 1 weight 0.10000E+01 volume 0.30880E-02 ppm1 4.003 ppm2 0.214 CV 1 OR { 1574} (( segid " " and resid 31 and name HA )) ( segid " " and resid 31 and name HD1%) ASSI { 1577} (( segid " " and resid 6 and name HA )) (( segid " " and resid 7 and name HA2 )) 2.400 2.400 3.600 peak 1577 spectrum 1 weight 0.10000E+01 volume 0.35638E-02 ppm1 4.354 ppm2 2.353 CV 1 ASSI { 1578} (( segid " " and resid 6 and name HA )) (( segid " " and resid 7 and name HA1 )) 2.300 2.300 3.700 peak 1578 spectrum 1 weight 0.10000E+01 volume 0.39231E-02 ppm1 4.356 ppm2 3.672 CV 1 ASSI { 1582} (( segid " " and resid 23 and name HA )) (( segid " " and resid 22 and name HA )) 2.400 2.400 3.600 peak 1582 spectrum 1 weight 0.10000E+01 volume 0.32142E-02 ppm1 3.993 ppm2 3.552 CV 1 ASSI { 1583} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HD3 )) 2.400 2.400 3.600 peak 1583 spectrum 1 weight 0.10000E+01 volume 0.35055E-02 ppm1 3.693 ppm2 2.832 CV 1 OR { 1583} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HD2 )) ASSI { 1584} (( segid " " and resid 16 and name HA )) (( segid " " and resid 102 and name HB2 )) 2.300 2.300 3.700 peak 1584 spectrum 1 weight 0.10000E+01 volume 0.37095E-02 ppm1 3.693 ppm2 3.220 CV 1 ASSI { 1585} (( segid " " and resid 56 and name HB2 )) (( segid " " and resid 56 and name HB3 )) 2.500 0.800 0.800 peak 1585 spectrum 1 weight 0.10000E+01 volume 0.23111E-02 ppm1 3.427 ppm2 2.788 CV 1 ASSI { 1587} (( segid " " and resid 25 and name HB2 )) ( segid " " and resid 4 and name HD2%) 2.000 2.000 4.000 peak 1587 spectrum 1 weight 0.10000E+01 volume 0.85162E-02 ppm1 2.802 ppm2 0.093 CV 1 OR { 1587} (( segid " " and resid 25 and name HB2 )) ( segid " " and resid 4 and name HD1%) ASSI { 1588} (( segid " " and resid 25 and name HB3 )) ( segid " " and resid 4 and name HD2%) 2.200 2.200 3.800 peak 1588 spectrum 1 weight 0.10000E+01 volume 0.48165E-02 ppm1 2.537 ppm2 -0.059 CV 1 OR { 1588} (( segid " " and resid 25 and name HB3 )) ( segid " " and resid 4 and name HD1%) ASSI { 1592} (( segid " " and resid 4 and name HA )) ( segid " " and resid 4 and name HD2%) 2.500 0.800 0.800 peak 1592 spectrum 1 weight 0.10000E+01 volume 0.27675E-02 ppm1 4.212 ppm2 -0.058 CV 1 OR { 1592} (( segid " " and resid 4 and name HA )) ( segid " " and resid 4 and name HD1%) ASSI { 1594} (( segid " " and resid 3 and name HA )) ( segid " " and resid 4 and name HD1%) 2.300 2.300 3.700 peak 1594 spectrum 1 weight 0.10000E+01 volume 0.38066E-02 ppm1 4.293 ppm2 0.098 CV 1 OR { 1594} (( segid " " and resid 3 and name HA )) ( segid " " and resid 4 and name HD2%) ASSI { 1598} ( segid " " and resid 5 and name HG2%) ( segid " " and resid 4 and name HD1%) 2.400 2.400 3.600 peak 1598 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 0.893 ppm2 -0.052 CV 1 OR { 1598} ( segid " " and resid 5 and name HG2%) ( segid " " and resid 4 and name HD2%) ASSI { 1602} (( segid " " and resid 6 and name HA )) ( segid " " and resid 13 and name HD1%) 2.500 0.800 0.800 peak 1602 spectrum 1 weight 0.10000E+01 volume 0.24082E-02 ppm1 4.349 ppm2 0.176 CV 1 ASSI { 1603} (( segid " " and resid 18 and name HB2 )) ( segid " " and resid 13 and name HG2%) 2.500 0.800 0.800 peak 1603 spectrum 1 weight 0.10000E+01 volume 0.24859E-02 ppm1 3.443 ppm2 0.483 CV 1 ASSI { 1612} (( segid " " and resid 33 and name HA )) ( segid " " and resid 40 and name HD1%) 2.500 0.800 0.800 peak 1612 spectrum 1 weight 0.10000E+01 volume 0.25733E-02 ppm1 4.189 ppm2 0.393 CV 1 OR { 1612} (( segid " " and resid 33 and name HA )) ( segid " " and resid 40 and name HD2%) ASSI { 1614} (( segid " " and resid 47 and name HA )) ( segid " " and resid 40 and name HD1%) 2.400 2.400 3.600 peak 1614 spectrum 1 weight 0.10000E+01 volume 0.31657E-02 ppm1 4.640 ppm2 0.395 CV 1 OR { 1614} (( segid " " and resid 47 and name HA )) ( segid " " and resid 40 and name HD2%) ASSI { 1619} (( segid " " and resid 33 and name HB2 )) ( segid " " and resid 40 and name HD2%) 2.400 2.400 3.600 peak 1619 spectrum 1 weight 0.10000E+01 volume 0.31365E-02 ppm1 3.004 ppm2 0.750 CV 1 OR { 1619} (( segid " " and resid 33 and name HB2 )) ( segid " " and resid 40 and name HD1%) ASSI { 1621} (( segid " " and resid 54 and name HB2 )) ( segid " " and resid 40 and name HD1%) 2.400 2.400 3.600 peak 1621 spectrum 1 weight 0.10000E+01 volume 0.29229E-02 ppm1 1.771 ppm2 0.392 CV 1 OR { 1621} (( segid " " and resid 54 and name HB2 )) ( segid " " and resid 40 and name HD2%) ASSI { 1624} (( segid " " and resid 56 and name HB2 )) (( segid " " and resid 55 and name HA )) 2.200 2.200 3.800 peak 1624 spectrum 1 weight 0.10000E+01 volume 0.47097E-02 ppm1 3.433 ppm2 6.095 CV 1 ASSI { 1637} (( segid " " and resid 59 and name HB2 )) (( segid " " and resid 59 and name HB3 )) 2.600 0.800 0.800 peak 1637 spectrum 1 weight 0.10000E+01 volume 0.20101E-02 ppm1 3.113 ppm2 2.538 CV 1 ASSI { 1638} (( segid " " and resid 38 and name HA )) (( segid " " and resid 38 and name HB3 )) 2.600 0.800 0.800 peak 1638 spectrum 1 weight 0.10000E+01 volume 0.22043E-02 ppm1 4.557 ppm2 3.102 CV 1 ASSI { 1639} (( segid " " and resid 34 and name HA )) (( segid " " and resid 34 and name HB2 )) 2.600 0.800 0.800 peak 1639 spectrum 1 weight 0.10000E+01 volume 0.21363E-02 ppm1 4.591 ppm2 2.974 CV 1 ASSI { 1640} (( segid " " and resid 38 and name HA )) (( segid " " and resid 38 and name HB2 )) 2.500 0.800 0.800 peak 1640 spectrum 1 weight 0.10000E+01 volume 0.23888E-02 ppm1 4.557 ppm2 3.268 CV 1 ASSI { 1641} (( segid " " and resid 34 and name HA )) (( segid " " and resid 34 and name HB3 )) 2.400 0.700 0.700 peak 1641 spectrum 1 weight 0.10000E+01 volume 0.30880E-02 ppm1 4.601 ppm2 2.605 CV 1 ASSI { 1642} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HB3 )) 2.500 0.800 0.800 peak 1642 spectrum 1 weight 0.10000E+01 volume 0.25733E-02 ppm1 4.733 ppm2 3.398 CV 1 ASSI { 1645} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HG2 )) 2.400 2.400 3.600 peak 1645 spectrum 1 weight 0.10000E+01 volume 0.31560E-02 ppm1 4.737 ppm2 2.308 CV 1 OR { 1645} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HG3 )) ASSI { 1653} (( segid " " and resid 31 and name HA )) ( segid " " and resid 22 and name HD1%) 2.300 2.300 3.700 peak 1653 spectrum 1 weight 0.10000E+01 volume 0.38260E-02 ppm1 4.003 ppm2 0.598 CV 1 ASSI { 1656} (( segid " " and resid 5 and name HA )) ( segid " " and resid 13 and name HD1%) 2.300 0.700 0.700 peak 1656 spectrum 1 weight 0.10000E+01 volume 0.38454E-02 ppm1 4.235 ppm2 0.181 CV 1 ASSI { 1658} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 31 and name HB3 )) 2.300 2.300 3.700 peak 1658 spectrum 1 weight 0.10000E+01 volume 0.39328E-02 ppm1 3.490 ppm2 0.596 CV 1 ASSI { 1660} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 19 and name HB2 )) 2.100 2.100 3.900 peak 1660 spectrum 1 weight 0.10000E+01 volume 0.62634E-02 ppm1 3.492 ppm2 1.854 CV 1 ASSI { 1663} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 13 and name HG12)) 2.300 2.300 3.700 peak 1663 spectrum 1 weight 0.10000E+01 volume 0.43601E-02 ppm1 3.427 ppm2 1.081 CV 1 ASSI { 1664} (( segid " " and resid 52 and name HA1 )) (( segid " " and resid 51 and name HA )) 2.300 2.300 3.700 peak 1664 spectrum 1 weight 0.10000E+01 volume 0.42630E-02 ppm1 4.077 ppm2 3.888 CV 1 ASSI { 1667} (( segid " " and resid 49 and name HA )) ( segid " " and resid 47 and name HD2%) 2.400 2.400 3.600 peak 1667 spectrum 1 weight 0.10000E+01 volume 0.35929E-02 ppm1 5.758 ppm2 0.618 CV 1 OR { 1667} (( segid " " and resid 49 and name HA )) ( segid " " and resid 47 and name HD1%) ASSI { 1668} (( segid " " and resid 19 and name HA )) ( segid " " and resid 97 and name HG2%) 2.300 2.300 3.700 peak 1668 spectrum 1 weight 0.10000E+01 volume 0.36609E-02 ppm1 5.675 ppm2 0.695 CV 1 ASSI { 1669} (( segid " " and resid 48 and name HB2 )) ( segid " " and resid 47 and name HD2%) 2.400 2.400 3.600 peak 1669 spectrum 1 weight 0.10000E+01 volume 0.29909E-02 ppm1 2.356 ppm2 0.617 CV 1 OR { 1669} (( segid " " and resid 48 and name HB2 )) ( segid " " and resid 47 and name HD1%) ASSI { 1670} (( segid " " and resid 49 and name HB2 )) ( segid " " and resid 22 and name HG2%) 2.300 2.300 3.700 peak 1670 spectrum 1 weight 0.10000E+01 volume 0.45154E-02 ppm1 2.348 ppm2 0.492 CV 1 ASSI { 1671} (( segid " " and resid 15 and name HB2 )) ( segid " " and resid 13 and name HG2%) 2.300 2.300 3.700 peak 1671 spectrum 1 weight 0.10000E+01 volume 0.43795E-02 ppm1 2.579 ppm2 0.480 CV 1 ASSI { 1673} (( segid " " and resid 49 and name HB3 )) ( segid " " and resid 22 and name HG2%) 2.300 2.300 3.700 peak 1673 spectrum 1 weight 0.10000E+01 volume 0.40590E-02 ppm1 2.921 ppm2 0.496 CV 1 ASSI { 1674} (( segid " " and resid 95 and name HD3 )) ( segid " " and resid 22 and name HG2%) 2.300 2.300 3.700 peak 1674 spectrum 1 weight 0.10000E+01 volume 0.36900E-02 ppm1 3.031 ppm2 0.497 CV 1 ASSI { 1675} (( segid " " and resid 18 and name HB3 )) ( segid " " and resid 13 and name HG2%) 2.400 0.700 0.700 peak 1675 spectrum 1 weight 0.10000E+01 volume 0.30588E-02 ppm1 3.085 ppm2 0.484 CV 1 ASSI { 1676} (( segid " " and resid 33 and name HB2 )) ( segid " " and resid 40 and name HD2%) 2.300 2.300 3.700 peak 1676 spectrum 1 weight 0.10000E+01 volume 0.41561E-02 ppm1 3.004 ppm2 0.396 CV 1 OR { 1676} (( segid " " and resid 33 and name HB2 )) ( segid " " and resid 40 and name HD1%) ASSI { 1682} (( segid " " and resid 18 and name HA )) ( segid " " and resid 13 and name HG2%) 2.400 2.400 3.600 peak 1682 spectrum 1 weight 0.10000E+01 volume 0.34861E-02 ppm1 4.935 ppm2 0.484 CV 1 ASSI { 1685} (( segid " " and resid 101 and name HB3 )) ( segid " " and resid 17 and name HD% ) 2.400 2.400 3.600 peak 1685 spectrum 1 weight 0.10000E+01 volume 0.31365E-02 ppm1 1.833 ppm2 7.036 CV 1 ASSI { 1686} (( segid " " and resid 101 and name HB2 )) ( segid " " and resid 17 and name HD% ) 2.400 2.400 3.600 peak 1686 spectrum 1 weight 0.10000E+01 volume 0.29229E-02 ppm1 1.909 ppm2 7.036 CV 1 ASSI { 1689} (( segid " " and resid 16 and name HD3 )) ( segid " " and resid 17 and name HE% ) 2.500 2.500 3.500 peak 1689 spectrum 1 weight 0.10000E+01 volume 0.24471E-02 ppm1 2.840 ppm2 6.693 CV 1 OR { 1689} (( segid " " and resid 16 and name HD2 )) ( segid " " and resid 17 and name HE% ) ASSI { 1695} (( segid " " and resid 57 and name HG2 )) ( segid " " and resid 48 and name HD% ) 2.500 2.500 3.500 peak 1695 spectrum 1 weight 0.10000E+01 volume 0.27772E-02 ppm1 1.623 ppm2 6.481 CV 1 ASSI { 1699} (( segid " " and resid 61 and name HB2 )) ( segid " " and resid 60 and name HD% ) 2.400 0.700 0.700 peak 1699 spectrum 1 weight 0.10000E+01 volume 0.34376E-02 ppm1 1.369 ppm2 6.421 CV 1 ASSI { 1700} (( segid " " and resid 61 and name HA )) ( segid " " and resid 60 and name HD% ) 2.400 2.400 3.600 peak 1700 spectrum 1 weight 0.10000E+01 volume 0.32045E-02 ppm1 3.704 ppm2 6.421 CV 1 ASSI { 1710} (( segid " " and resid 57 and name HB3 )) (( segid " " and resid 57 and name HN )) 2.500 0.800 0.800 peak 1710 spectrum 1 weight 0.10000E+01 volume 0.27967E-02 ppm1 1.997 ppm2 8.964 CV 1 ASSI { 1711} (( segid " " and resid 57 and name HA )) (( segid " " and resid 57 and name HD2 )) 2.300 0.700 0.700 peak 1711 spectrum 1 weight 0.10000E+01 volume 0.36512E-02 ppm1 3.584 ppm2 3.162 CV 1 OR { 1711} (( segid " " and resid 57 and name HA )) (( segid " " and resid 57 and name HD3 )) ASSI { 1715} (( segid " " and resid 57 and name HA )) (( segid " " and resid 57 and name HG3 )) 2.400 2.400 3.600 peak 1715 spectrum 1 weight 0.10000E+01 volume 0.31462E-02 ppm1 3.594 ppm2 1.412 CV 1 ASSI { 1720} (( segid " " and resid 60 and name HB3 )) ( segid " " and resid 48 and name HE% ) 2.400 2.400 3.600 peak 1720 spectrum 1 weight 0.10000E+01 volume 0.32725E-02 ppm1 2.710 ppm2 6.478 CV 1 OR { 1720} (( segid " " and resid 93 and name HB3 )) ( segid " " and resid 48 and name HE% ) OR { 1720} (( segid " " and resid 60 and name HB2 )) ( segid " " and resid 48 and name HE% ) ASSI { 1722} (( segid " " and resid 54 and name HG3 )) ( segid " " and resid 49 and name HD% ) 2.300 2.300 3.700 peak 1722 spectrum 1 weight 0.10000E+01 volume 0.39425E-02 ppm1 1.569 ppm2 6.902 CV 1 ASSI { 1726} (( segid " " and resid 54 and name HB2 )) ( segid " " and resid 49 and name HD% ) 2.300 2.300 3.700 peak 1726 spectrum 1 weight 0.10000E+01 volume 0.42533E-02 ppm1 1.762 ppm2 6.900 CV 1 ASSI { 1730} (( segid " " and resid 54 and name HD3 )) ( segid " " and resid 22 and name HD1%) 2.400 2.400 3.600 peak 1730 spectrum 1 weight 0.10000E+01 volume 0.32433E-02 ppm1 0.997 ppm2 0.616 CV 1 OR { 1730} (( segid " " and resid 54 and name HD3 )) ( segid " " and resid 47 and name HD1%) OR { 1730} ( segid " " and resid 19 and name HD2%) ( segid " " and resid 47 and name HD1%) ASSI { 1731} ( segid " " and resid 19 and name HD2%) (( segid " " and resid 31 and name HB3 )) 2.400 2.400 3.600 peak 1731 spectrum 1 weight 0.10000E+01 volume 0.31560E-02 ppm1 0.997 ppm2 0.599 CV 1 OR { 1731} (( segid " " and resid 54 and name HD3 )) ( segid " " and resid 22 and name HD1%) ASSI { 1738} ( segid " " and resid 55 and name HD2%) (( segid " " and resid 55 and name HA )) 2.500 0.800 0.800 peak 1738 spectrum 1 weight 0.10000E+01 volume 0.24859E-02 ppm1 0.951 ppm2 6.095 CV 1 OR { 1738} ( segid " " and resid 55 and name HD1%) (( segid " " and resid 55 and name HA )) ASSI { 1739} ( segid " " and resid 55 and name HD1%) (( segid " " and resid 56 and name HN )) 2.400 2.400 3.600 peak 1739 spectrum 1 weight 0.10000E+01 volume 0.33210E-02 ppm1 0.956 ppm2 8.736 CV 1 OR { 1739} ( segid " " and resid 55 and name HD2%) (( segid " " and resid 56 and name HN )) ASSI { 1759} (( segid " " and resid 54 and name HA )) (( segid " " and resid 49 and name HA )) 2.400 2.400 3.600 peak 1759 spectrum 1 weight 0.10000E+01 volume 0.29326E-02 ppm1 5.056 ppm2 5.750 CV 1 ASSI { 1760} (( segid " " and resid 101 and name HA )) (( segid " " and resid 17 and name HA )) 2.400 0.700 0.700 peak 1760 spectrum 1 weight 0.10000E+01 volume 0.28161E-02 ppm1 4.917 ppm2 5.605 CV 1 ASSI { 1761} (( segid " " and resid 6 and name HA )) (( segid " " and resid 26 and name HA )) 2.400 0.700 0.700 peak 1761 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 4.357 ppm2 5.862 CV 1 ASSI { 1762} (( segid " " and resid 33 and name HA )) (( segid " " and resid 55 and name HA )) 2.400 2.400 3.600 peak 1762 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 4.211 ppm2 6.096 CV 1 ASSI { 1765} (( segid " " and resid 6 and name HA )) (( segid " " and resid 27 and name HN )) 2.300 2.300 3.700 peak 1765 spectrum 1 weight 0.10000E+01 volume 0.42921E-02 ppm1 4.352 ppm2 9.171 CV 1 ASSI { 1766} ( segid " " and resid 31 and name HD1%) (( segid " " and resid 26 and name HZ2 )) 2.400 2.400 3.600 peak 1766 spectrum 1 weight 0.10000E+01 volume 0.33987E-02 ppm1 -1.000 ppm2 7.051 CV 1 OR { 1766} ( segid " " and resid 31 and name HD2%) (( segid " " and resid 26 and name HZ2 )) ASSI { 1767} ( segid " " and resid 40 and name HD1%) ( segid " " and resid 31 and name HD2%) 2.400 0.700 0.700 peak 1767 spectrum 1 weight 0.10000E+01 volume 0.33405E-02 ppm1 0.407 ppm2 -1.001 CV 1 OR { 1767} ( segid " " and resid 40 and name HD2%) ( segid " " and resid 31 and name HD2%) ASSI { 1768} ( segid " " and resid 47 and name HD1%) ( segid " " and resid 31 and name HD2%) 2.400 0.700 0.700 peak 1768 spectrum 1 weight 0.10000E+01 volume 0.29520E-02 ppm1 0.476 ppm2 -1.001 CV 1 OR { 1768} ( segid " " and resid 47 and name HD2%) ( segid " " and resid 31 and name HD2%) OR { 1768} ( segid " " and resid 47 and name HD1%) ( segid " " and resid 31 and name HD1%) ASSI { 1769} ( segid " " and resid 19 and name HD2%) ( segid " " and resid 31 and name HD1%) 2.400 0.700 0.700 peak 1769 spectrum 1 weight 0.10000E+01 volume 0.28743E-02 ppm1 0.997 ppm2 -1.000 CV 1 OR { 1769} ( segid " " and resid 19 and name HD2%) ( segid " " and resid 31 and name HD2%) OR { 1769} ( segid " " and resid 19 and name HD1%) ( segid " " and resid 31 and name HD1%) ASSI { 1772} (( segid " " and resid 47 and name HG )) ( segid " " and resid 31 and name HD2%) 2.400 2.400 3.600 peak 1772 spectrum 1 weight 0.10000E+01 volume 0.29423E-02 ppm1 1.312 ppm2 0.218 CV 1 OR { 1772} (( segid " " and resid 47 and name HG )) ( segid " " and resid 31 and name HD1%) ASSI { 1773} (( segid " " and resid 13 and name HG13)) (( segid " " and resid 27 and name HE1 )) 2.300 2.300 3.700 peak 1773 spectrum 1 weight 0.10000E+01 volume 0.41756E-02 ppm1 -0.568 ppm2 7.232 CV 1 ASSI { 1774} (( segid " " and resid 13 and name HG13)) (( segid " " and resid 6 and name HN )) 2.300 2.300 3.700 peak 1774 spectrum 1 weight 0.10000E+01 volume 0.36609E-02 ppm1 -0.579 ppm2 8.141 CV 1 ASSI { 1776} ( segid " " and resid 4 and name HD2%) ( segid " " and resid 25 and name HD% ) 2.500 0.800 0.800 peak 1776 spectrum 1 weight 0.10000E+01 volume 0.26316E-02 ppm1 -0.054 ppm2 7.165 CV 1 ASSI { 1778} ( segid " " and resid 13 and name HD1%) ( segid " " and resid 25 and name HD% ) 2.400 0.700 0.700 peak 1778 spectrum 1 weight 0.10000E+01 volume 0.32725E-02 ppm1 0.182 ppm2 7.160 CV 1 ASSI { 1779} ( segid " " and resid 13 and name HD1%) (( segid " " and resid 27 and name HE1 )) 2.200 2.200 3.800 peak 1779 spectrum 1 weight 0.10000E+01 volume 0.47485E-02 ppm1 0.179 ppm2 7.227 CV 1 ASSI { 1782} ( segid " " and resid 4 and name HD2%) ( segid " " and resid 20 and name HZ% ) 2.400 0.700 0.700 peak 1782 spectrum 1 weight 0.10000E+01 volume 0.30491E-02 ppm1 0.103 ppm2 6.929 CV 1 ASSI { 1787} (( segid " " and resid 100 and name HB3 )) ( segid " " and resid 20 and name HZ% ) 2.300 2.300 3.700 peak 1787 spectrum 1 weight 0.10000E+01 volume 0.36900E-02 ppm1 0.329 ppm2 6.930 CV 1 ASSI { 1788} (( segid " " and resid 100 and name HB3 )) ( segid " " and resid 18 and name HD% ) 2.400 0.700 0.700 peak 1788 spectrum 1 weight 0.10000E+01 volume 0.35347E-02 ppm1 0.323 ppm2 6.776 CV 1 ASSI { 1790} ( segid " " and resid 13 and name HD1%) ( segid " " and resid 18 and name HD% ) 2.500 0.800 0.800 peak 1790 spectrum 1 weight 0.10000E+01 volume 0.27190E-02 ppm1 0.201 ppm2 6.911 CV 1 ASSI { 1791} ( segid " " and resid 22 and name HG2%) (( segid " " and resid 26 and name HZ2 )) 2.500 0.800 0.800 peak 1791 spectrum 1 weight 0.10000E+01 volume 0.27384E-02 ppm1 0.507 ppm2 7.051 CV 1 ASSI { 1792} ( segid " " and resid 22 and name HG2%) (( segid " " and resid 26 and name HH2 )) 2.300 2.300 3.700 peak 1792 spectrum 1 weight 0.10000E+01 volume 0.37095E-02 ppm1 0.509 ppm2 7.104 CV 1 ASSI { 1793} ( segid " " and resid 22 and name HD1%) (( segid " " and resid 26 and name HH2 )) 2.400 2.400 3.600 peak 1793 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 0.603 ppm2 7.105 CV 1 ASSI { 1794} ( segid " " and resid 22 and name HD1%) (( segid " " and resid 26 and name HZ2 )) 2.500 0.800 0.800 peak 1794 spectrum 1 weight 0.10000E+01 volume 0.26316E-02 ppm1 0.603 ppm2 7.047 CV 1 ASSI { 1795} ( segid " " and resid 22 and name HG2%) ( segid " " and resid 49 and name HD% ) 2.400 0.700 0.700 peak 1795 spectrum 1 weight 0.10000E+01 volume 0.31948E-02 ppm1 0.488 ppm2 6.907 CV 1 ASSI { 1796} ( segid " " and resid 22 and name HD1%) ( segid " " and resid 49 and name HD% ) 2.500 0.800 0.800 peak 1796 spectrum 1 weight 0.10000E+01 volume 0.26996E-02 ppm1 0.609 ppm2 6.902 CV 1 ASSI { 1799} ( segid " " and resid 13 and name HG2%) ( segid " " and resid 25 and name HD% ) 2.400 2.400 3.600 peak 1799 spectrum 1 weight 0.10000E+01 volume 0.33696E-02 ppm1 0.485 ppm2 6.777 CV 1 ASSI { 1800} (( segid " " and resid 4 and name HB3 )) ( segid " " and resid 25 and name HD% ) 2.300 2.300 3.700 peak 1800 spectrum 1 weight 0.10000E+01 volume 0.36803E-02 ppm1 0.804 ppm2 7.165 CV 1 ASSI { 1801} (( segid " " and resid 20 and name HD3 )) ( segid " " and resid 25 and name HD% ) 2.500 2.500 3.500 peak 1801 spectrum 1 weight 0.10000E+01 volume 0.24471E-02 ppm1 0.887 ppm2 7.162 CV 1 ASSI { 1802} ( segid " " and resid 3 and name HD2%) (( segid " " and resid 12 and name HD22)) 2.300 2.300 3.700 peak 1802 spectrum 1 weight 0.10000E+01 volume 0.38648E-02 ppm1 0.824 ppm2 6.844 CV 1 OR { 1802} ( segid " " and resid 3 and name HD1%) (( segid " " and resid 12 and name HD22)) ASSI { 1806} (( segid " " and resid 16 and name HG2 )) ( segid " " and resid 17 and name HD% ) 2.400 2.400 3.600 peak 1806 spectrum 1 weight 0.10000E+01 volume 0.33696E-02 ppm1 0.664 ppm2 6.690 CV 1 OR { 1806} (( segid " " and resid 16 and name HG3 )) ( segid " " and resid 17 and name HD% ) ASSI { 1807} (( segid " " and resid 16 and name HB3 )) ( segid " " and resid 17 and name HD% ) 2.400 2.400 3.600 peak 1807 spectrum 1 weight 0.10000E+01 volume 0.28064E-02 ppm1 1.145 ppm2 7.038 CV 1 ASSI { 1808} ( segid " " and resid 22 and name HG2%) (( segid " " and resid 26 and name HE1 )) 2.300 2.300 3.700 peak 1808 spectrum 1 weight 0.10000E+01 volume 0.37677E-02 ppm1 0.513 ppm2 9.898 CV 1 ASSI { 1809} ( segid " " and resid 22 and name HD1%) (( segid " " and resid 26 and name HE1 )) 2.300 0.700 0.700 peak 1809 spectrum 1 weight 0.10000E+01 volume 0.37192E-02 ppm1 0.607 ppm2 9.898 CV 1 ASSI { 1810} (( segid " " and resid 22 and name HG13)) (( segid " " and resid 26 and name HE1 )) 2.500 2.500 3.500 peak 1810 spectrum 1 weight 0.10000E+01 volume 0.26024E-02 ppm1 1.152 ppm2 9.895 CV 1 ASSI { 1811} (( segid " " and resid 22 and name HG12)) (( segid " " and resid 26 and name HE1 )) 2.500 2.500 3.500 peak 1811 spectrum 1 weight 0.10000E+01 volume 0.23500E-02 ppm1 1.717 ppm2 9.895 CV 1 ASSI { 1812} (( segid " " and resid 24 and name HN )) (( segid " " and resid 26 and name HE1 )) 2.400 2.400 3.600 peak 1812 spectrum 1 weight 0.10000E+01 volume 0.33307E-02 ppm1 7.966 ppm2 9.895 CV 1 ASSI { 1813} (( segid " " and resid 21 and name HN )) (( segid " " and resid 26 and name HE1 )) 2.500 0.800 0.800 peak 1813 spectrum 1 weight 0.10000E+01 volume 0.26996E-02 ppm1 9.141 ppm2 9.894 CV 1 ASSI { 1814} (( segid " " and resid 26 and name HZ3 )) (( segid " " and resid 8 and name HN )) 2.400 0.700 0.700 peak 1814 spectrum 1 weight 0.10000E+01 volume 0.30006E-02 ppm1 6.923 ppm2 9.450 CV 1 ASSI { 1815} (( segid " " and resid 26 and name HE3 )) (( segid " " and resid 8 and name HN )) 2.400 0.700 0.700 peak 1815 spectrum 1 weight 0.10000E+01 volume 0.29132E-02 ppm1 7.213 ppm2 9.455 CV 1 ASSI { 1817} ( segid " " and resid 17 and name HD% ) (( segid " " and resid 18 and name HN )) 2.400 2.400 3.600 peak 1817 spectrum 1 weight 0.10000E+01 volume 0.29617E-02 ppm1 7.045 ppm2 8.697 CV 1 ASSI { 1818} (( segid " " and resid 24 and name HN )) (( segid " " and resid 21 and name HN )) 2.400 2.400 3.600 peak 1818 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 7.963 ppm2 9.131 CV 1 ASSI { 1819} (( segid " " and resid 37 and name HN )) (( segid " " and resid 35 and name HN )) 2.300 2.300 3.700 peak 1819 spectrum 1 weight 0.10000E+01 volume 0.39231E-02 ppm1 8.038 ppm2 9.074 CV 1 ASSI { 1820} (( segid " " and resid 26 and name HE3 )) (( segid " " and resid 27 and name HN )) 2.300 2.300 3.700 peak 1820 spectrum 1 weight 0.10000E+01 volume 0.37386E-02 ppm1 7.219 ppm2 9.159 CV 1 ASSI { 1821} (( segid " " and resid 26 and name HZ3 )) (( segid " " and resid 27 and name HN )) 2.300 2.300 3.700 peak 1821 spectrum 1 weight 0.10000E+01 volume 0.40493E-02 ppm1 6.926 ppm2 9.160 CV 1 ASSI { 1822} (( segid " " and resid 26 and name HD1 )) (( segid " " and resid 21 and name HN )) 2.500 0.800 0.800 peak 1822 spectrum 1 weight 0.10000E+01 volume 0.25053E-02 ppm1 6.927 ppm2 9.132 CV 1 ASSI { 1823} ( segid " " and resid 25 and name HD% ) (( segid " " and resid 21 and name HN )) 2.200 2.200 3.800 peak 1823 spectrum 1 weight 0.10000E+01 volume 0.46902E-02 ppm1 7.183 ppm2 9.131 CV 1 ASSI { 1824} (( segid " " and resid 16 and name HA )) ( segid " " and resid 105 and name HD% ) 2.400 2.400 3.600 peak 1824 spectrum 1 weight 0.10000E+01 volume 0.28355E-02 ppm1 3.679 ppm2 7.196 CV 1 ASSI { 1825} (( segid " " and resid 8 and name HA2 )) (( segid " " and resid 26 and name HE3 )) 2.400 2.400 3.600 peak 1825 spectrum 1 weight 0.10000E+01 volume 0.30588E-02 ppm1 4.007 ppm2 7.205 CV 1 ASSI { 1826} (( segid " " and resid 13 and name HA )) (( segid " " and resid 27 and name HE1 )) 2.400 2.400 3.600 peak 1826 spectrum 1 weight 0.10000E+01 volume 0.35541E-02 ppm1 3.876 ppm2 7.230 CV 1 ASSI { 1828} (( segid " " and resid 8 and name HA1 )) (( segid " " and resid 26 and name HE3 )) 2.300 2.300 3.700 peak 1828 spectrum 1 weight 0.10000E+01 volume 0.39619E-02 ppm1 4.551 ppm2 7.206 CV 1 ASSI { 1833} (( segid " " and resid 16 and name HB2 )) ( segid " " and resid 105 and name HD% ) 2.400 0.700 0.700 peak 1833 spectrum 1 weight 0.10000E+01 volume 0.35929E-02 ppm1 1.390 ppm2 7.196 CV 1 ASSI { 1834} (( segid " " and resid 16 and name HB3 )) ( segid " " and resid 105 and name HD% ) 2.300 0.700 0.700 peak 1834 spectrum 1 weight 0.10000E+01 volume 0.40979E-02 ppm1 1.145 ppm2 7.197 CV 1 ASSI { 1836} (( segid " " and resid 25 and name HB3 )) ( segid " " and resid 13 and name HD1%) 2.500 0.800 0.800 peak 1836 spectrum 1 weight 0.10000E+01 volume 0.26510E-02 ppm1 2.534 ppm2 0.181 CV 1 ASSI { 1837} (( segid " " and resid 25 and name HB2 )) ( segid " " and resid 13 and name HD1%) 2.500 0.800 0.800 peak 1837 spectrum 1 weight 0.10000E+01 volume 0.27481E-02 ppm1 2.794 ppm2 0.176 CV 1 ASSI { 1838} (( segid " " and resid 6 and name HB2 )) ( segid " " and resid 13 and name HD1%) 2.500 0.800 0.800 peak 1838 spectrum 1 weight 0.10000E+01 volume 0.26316E-02 ppm1 3.436 ppm2 0.177 CV 1 ASSI { 1839} (( segid " " and resid 6 and name HB3 )) ( segid " " and resid 13 and name HD1%) 2.400 0.700 0.700 peak 1839 spectrum 1 weight 0.10000E+01 volume 0.29909E-02 ppm1 2.294 ppm2 0.177 CV 1 ASSI { 1840} (( segid " " and resid 56 and name HB3 )) ( segid " " and resid 40 and name HD2%) 2.500 2.500 3.500 peak 1840 spectrum 1 weight 0.10000E+01 volume 0.25733E-02 ppm1 2.799 ppm2 0.752 CV 1 OR { 1840} (( segid " " and resid 56 and name HB3 )) ( segid " " and resid 40 and name HD1%) ASSI { 1842} (( segid " " and resid 65 and name HA1 )) (( segid " " and resid 61 and name HG )) 2.400 2.400 3.600 peak 1842 spectrum 1 weight 0.10000E+01 volume 0.35250E-02 ppm1 3.454 ppm2 0.720 CV 1 ASSI { 1844} (( segid " " and resid 32 and name HA )) ( segid " " and resid 40 and name HD1%) 2.300 0.700 0.700 peak 1844 spectrum 1 weight 0.10000E+01 volume 0.38260E-02 ppm1 5.362 ppm2 0.752 CV 1 ASSI { 1846} (( segid " " and resid 32 and name HA )) (( segid " " and resid 40 and name HG )) 2.400 2.400 3.600 peak 1846 spectrum 1 weight 0.10000E+01 volume 0.28646E-02 ppm1 5.359 ppm2 1.548 CV 1 ASSI { 1849} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 8 and name HN )) 2.300 2.300 3.700 peak 1849 spectrum 1 weight 0.10000E+01 volume 0.41367E-02 ppm1 3.511 ppm2 9.454 CV 1 ASSI { 1851} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 29 and name HN )) 2.400 0.700 0.700 peak 1851 spectrum 1 weight 0.10000E+01 volume 0.33502E-02 ppm1 3.751 ppm2 8.644 CV 1 ASSI { 1852} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 29 and name HN )) 2.300 2.300 3.700 peak 1852 spectrum 1 weight 0.10000E+01 volume 0.39037E-02 ppm1 3.929 ppm2 8.644 CV 1 ASSI { 1853} ( segid " " and resid 13 and name HG2%) ( segid " " and resid 4 and name HD1%) 2.400 0.700 0.700 peak 1853 spectrum 1 weight 0.10000E+01 volume 0.31074E-02 ppm1 0.492 ppm2 0.101 CV 1 ASSI { 1855} (( segid " " and resid 90 and name HA2 )) (( segid " " and resid 92 and name HN )) 2.300 2.300 3.700 peak 1855 spectrum 1 weight 0.10000E+01 volume 0.44863E-02 ppm1 4.070 ppm2 8.999 CV 1 OR { 1855} (( segid " " and resid 90 and name HA1 )) (( segid " " and resid 92 and name HN )) ASSI { 1856} (( segid " " and resid 37 and name HA1 )) (( segid " " and resid 38 and name HN )) 2.300 2.300 3.700 peak 1856 spectrum 1 weight 0.10000E+01 volume 0.36997E-02 ppm1 4.215 ppm2 8.870 CV 1 ASSI { 1857} (( segid " " and resid 6 and name HA )) (( segid " " and resid 7 and name HN )) 2.500 0.800 0.800 peak 1857 spectrum 1 weight 0.10000E+01 volume 0.22529E-02 ppm1 4.358 ppm2 9.046 CV 1 ASSI { 1858} (( segid " " and resid 33 and name HA )) (( segid " " and resid 35 and name HN )) 2.300 2.300 3.700 peak 1858 spectrum 1 weight 0.10000E+01 volume 0.36900E-02 ppm1 4.223 ppm2 9.065 CV 1 ASSI { 1859} (( segid " " and resid 57 and name HA )) (( segid " " and resid 60 and name HN )) 2.300 2.300 3.700 peak 1859 spectrum 1 weight 0.10000E+01 volume 0.43018E-02 ppm1 3.589 ppm2 8.833 CV 1 ASSI { 1860} (( segid " " and resid 27 and name HA )) (( segid " " and resid 29 and name HN )) 2.300 2.300 3.700 peak 1860 spectrum 1 weight 0.10000E+01 volume 0.43504E-02 ppm1 5.121 ppm2 8.644 CV 1 ASSI { 1861} (( segid " " and resid 16 and name HA )) (( segid " " and resid 102 and name HN )) 2.300 2.300 3.700 peak 1861 spectrum 1 weight 0.10000E+01 volume 0.37289E-02 ppm1 3.681 ppm2 9.334 CV 1 ASSI { 1862} (( segid " " and resid 13 and name HA )) (( segid " " and resid 15 and name HN )) 2.400 2.400 3.600 peak 1862 spectrum 1 weight 0.10000E+01 volume 0.30783E-02 ppm1 3.876 ppm2 6.562 CV 1 ASSI { 1863} ( segid " " and resid 13 and name HG2%) (( segid " " and resid 15 and name HN )) 2.500 0.800 0.800 peak 1863 spectrum 1 weight 0.10000E+01 volume 0.24762E-02 ppm1 0.485 ppm2 6.561 CV 1 ASSI { 1864} ( segid " " and resid 40 and name HD2%) (( segid " " and resid 56 and name HN )) 2.400 2.400 3.600 peak 1864 spectrum 1 weight 0.10000E+01 volume 0.33696E-02 ppm1 0.768 ppm2 8.732 CV 1 OR { 1864} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 56 and name HN )) ASSI { 1865} ( segid " " and resid 40 and name HD2%) (( segid " " and resid 57 and name HN )) 2.300 2.300 3.700 peak 1865 spectrum 1 weight 0.10000E+01 volume 0.36318E-02 ppm1 0.755 ppm2 8.957 CV 1 OR { 1865} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 57 and name HN )) ASSI { 1866} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 33 and name HN )) 2.400 0.700 0.700 peak 1866 spectrum 1 weight 0.10000E+01 volume 0.34764E-02 ppm1 0.762 ppm2 8.601 CV 1 OR { 1866} ( segid " " and resid 40 and name HD2%) (( segid " " and resid 33 and name HN )) ASSI { 1867} ( segid " " and resid 13 and name HD1%) (( segid " " and resid 7 and name HN )) 2.400 2.400 3.600 peak 1867 spectrum 1 weight 0.10000E+01 volume 0.33016E-02 ppm1 0.192 ppm2 9.048 CV 1 ASSI { 1868} ( segid " " and resid 13 and name HG2%) (( segid " " and resid 19 and name HN )) 2.400 2.400 3.600 peak 1868 spectrum 1 weight 0.10000E+01 volume 0.33696E-02 ppm1 0.487 ppm2 9.139 CV 1 ASSI { 1869} ( segid " " and resid 13 and name HD1%) (( segid " " and resid 27 and name HN )) 2.300 2.300 3.700 peak 1869 spectrum 1 weight 0.10000E+01 volume 0.36706E-02 ppm1 0.203 ppm2 9.157 CV 1 ASSI { 1870} ( segid " " and resid 97 and name HG2%) (( segid " " and resid 20 and name HN )) 2.300 0.700 0.700 peak 1870 spectrum 1 weight 0.10000E+01 volume 0.39328E-02 ppm1 0.705 ppm2 9.299 CV 1 ASSI { 1872} (( segid " " and resid 94 and name HB2 )) ( segid " " and resid 48 and name HD% ) 2.400 0.700 0.700 peak 1872 spectrum 1 weight 0.10000E+01 volume 0.30394E-02 ppm1 1.796 ppm2 6.230 CV 1 OR { 1872} (( segid " " and resid 94 and name HB3 )) ( segid " " and resid 48 and name HD% ) ASSI { 1874} (( segid " " and resid 94 and name HB2 )) ( segid " " and resid 48 and name HE% ) 2.400 2.400 3.600 peak 1874 spectrum 1 weight 0.10000E+01 volume 0.28938E-02 ppm1 1.803 ppm2 6.483 CV 1 OR { 1874} (( segid " " and resid 94 and name HB3 )) ( segid " " and resid 48 and name HE% ) ASSI { 1876} (( segid " " and resid 58 and name HD3 )) ( segid " " and resid 48 and name HD% ) 2.400 2.400 3.600 peak 1876 spectrum 1 weight 0.10000E+01 volume 0.34861E-02 ppm1 3.201 ppm2 6.229 CV 1 OR { 1876} (( segid " " and resid 58 and name HD2 )) ( segid " " and resid 48 and name HD% ) OR { 1876} (( segid " " and resid 46 and name HD3 )) ( segid " " and resid 48 and name HD% ) ASSI { 1877} (( segid " " and resid 58 and name HD3 )) ( segid " " and resid 48 and name HE% ) 2.400 2.400 3.600 peak 1877 spectrum 1 weight 0.10000E+01 volume 0.32919E-02 ppm1 3.203 ppm2 6.480 CV 1 OR { 1877} (( segid " " and resid 58 and name HD2 )) ( segid " " and resid 48 and name HE% ) OR { 1877} (( segid " " and resid 46 and name HD3 )) ( segid " " and resid 48 and name HE% ) ASSI { 1878} (( segid " " and resid 58 and name HD2 )) ( segid " " and resid 60 and name HD% ) 2.400 2.400 3.600 peak 1878 spectrum 1 weight 0.10000E+01 volume 0.36026E-02 ppm1 3.201 ppm2 6.426 CV 1 OR { 1878} (( segid " " and resid 58 and name HD3 )) ( segid " " and resid 60 and name HD% ) ASSI { 1879} ( segid " " and resid 47 and name HD2%) ( segid " " and resid 48 and name HD% ) 2.300 2.300 3.700 peak 1879 spectrum 1 weight 0.10000E+01 volume 0.42338E-02 ppm1 0.621 ppm2 6.232 CV 1 OR { 1879} ( segid " " and resid 47 and name HD1%) ( segid " " and resid 48 and name HD% ) ASSI { 1880} ( segid " " and resid 55 and name HD2%) ( segid " " and resid 48 and name HD% ) 2.300 2.300 3.700 peak 1880 spectrum 1 weight 0.10000E+01 volume 0.37774E-02 ppm1 0.943 ppm2 6.232 CV 1 OR { 1880} ( segid " " and resid 55 and name HD1%) ( segid " " and resid 48 and name HD% ) ASSI { 1883} (( segid " " and resid 48 and name HB2 )) ( segid " " and resid 48 and name HD% ) 2.300 0.700 0.700 peak 1883 spectrum 1 weight 0.10000E+01 volume 0.43115E-02 ppm1 2.374 ppm2 6.479 CV 1 ASSI { 1885} (( segid " " and resid 52 and name HA1 )) ( segid " " and resid 49 and name HD% ) 2.400 2.400 3.600 peak 1885 spectrum 1 weight 0.10000E+01 volume 0.33113E-02 ppm1 4.085 ppm2 6.717 CV 1 ASSI { 1886} (( segid " " and resid 15 and name HN )) (( segid " " and resid 16 and name HN )) 2.300 2.300 3.700 peak 1886 spectrum 1 weight 0.10000E+01 volume 0.43406E-02 ppm1 6.579 ppm2 8.516 CV 1 ASSI { 1887} ( segid " " and resid 49 and name HD% ) (( segid " " and resid 50 and name HN )) 2.300 2.300 3.700 peak 1887 spectrum 1 weight 0.10000E+01 volume 0.37774E-02 ppm1 6.913 ppm2 8.437 CV 1 ASSI { 1891} ( segid " " and resid 51 and name HD1%) (( segid " " and resid 52 and name HN )) 2.500 0.800 0.800 peak 1891 spectrum 1 weight 0.10000E+01 volume 0.27287E-02 ppm1 0.893 ppm2 7.847 CV 1 OR { 1891} ( segid " " and resid 51 and name HD2%) (( segid " " and resid 52 and name HN )) ASSI { 1892} (( segid " " and resid 61 and name HG )) ( segid " " and resid 89 and name HD% ) 2.300 2.300 3.700 peak 1892 spectrum 1 weight 0.10000E+01 volume 0.37192E-02 ppm1 0.729 ppm2 7.261 CV 1 ASSI { 1900} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 13 and name HN )) 2.400 2.400 3.600 peak 1900 spectrum 1 weight 0.10000E+01 volume 0.30588E-02 ppm1 2.535 ppm2 8.185 CV 1 ASSI { 1901} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 13 and name HN )) 2.300 2.300 3.700 peak 1901 spectrum 1 weight 0.10000E+01 volume 0.36900E-02 ppm1 2.675 ppm2 8.185 CV 1 ASSI { 1902} (( segid " " and resid 12 and name HA )) (( segid " " and resid 13 and name HN )) 2.600 0.800 0.800 peak 1902 spectrum 1 weight 0.10000E+01 volume 0.22043E-02 ppm1 4.719 ppm2 8.176 CV 1 ASSI { 1903} (( segid " " and resid 22 and name HB )) (( segid " " and resid 26 and name HZ2 )) 2.400 0.700 0.700 peak 1903 spectrum 1 weight 0.10000E+01 volume 0.33987E-02 ppm1 2.082 ppm2 7.048 CV 1 ASSI { 1904} (( segid " " and resid 24 and name HG3 )) (( segid " " and resid 26 and name HZ2 )) 2.300 2.300 3.700 peak 1904 spectrum 1 weight 0.10000E+01 volume 0.44669E-02 ppm1 2.160 ppm2 7.048 CV 1 ASSI { 1905} (( segid " " and resid 24 and name HG2 )) (( segid " " and resid 26 and name HZ2 )) 2.300 2.300 3.700 peak 1905 spectrum 1 weight 0.10000E+01 volume 0.40105E-02 ppm1 2.304 ppm2 7.050 CV 1 ASSI { 1906} (( segid " " and resid 25 and name HB3 )) ( segid " " and resid 20 and name HZ% ) 2.400 2.400 3.600 peak 1906 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 2.530 ppm2 6.933 CV 1 ASSI { 1907} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HD1 )) 2.300 2.300 3.700 peak 1907 spectrum 1 weight 0.10000E+01 volume 0.36900E-02 ppm1 2.635 ppm2 6.912 CV 1 ASSI { 1909} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 26 and name HZ2 )) 2.500 2.500 3.500 peak 1909 spectrum 1 weight 0.10000E+01 volume 0.23014E-02 ppm1 1.726 ppm2 7.049 CV 1 ASSI { 1910} (( segid " " and resid 99 and name HG2 )) ( segid " " and resid 17 and name HD% ) 2.500 2.500 3.500 peak 1910 spectrum 1 weight 0.10000E+01 volume 0.25053E-02 ppm1 1.453 ppm2 7.038 CV 1 ASSI { 1911} (( segid " " and resid 16 and name HB2 )) ( segid " " and resid 17 and name HD% ) 2.400 2.400 3.600 peak 1911 spectrum 1 weight 0.10000E+01 volume 0.31074E-02 ppm1 1.378 ppm2 7.038 CV 1 ASSI { 1912} (( segid " " and resid 16 and name HG2 )) ( segid " " and resid 17 and name HD% ) 2.300 2.300 3.700 peak 1912 spectrum 1 weight 0.10000E+01 volume 0.37192E-02 ppm1 0.659 ppm2 7.033 CV 1 OR { 1912} (( segid " " and resid 16 and name HG3 )) ( segid " " and resid 17 and name HD% ) ASSI { 1919} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HE3 )) 2.500 2.500 3.500 peak 1919 spectrum 1 weight 0.10000E+01 volume 0.24762E-02 ppm1 3.502 ppm2 7.203 CV 1 ASSI { 1921} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 27 and name HE1 )) 2.400 2.400 3.600 peak 1921 spectrum 1 weight 0.10000E+01 volume 0.31657E-02 ppm1 3.418 ppm2 7.228 CV 1 ASSI { 1929} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HB3 )) 2.400 0.700 0.700 peak 1929 spectrum 1 weight 0.10000E+01 volume 0.28743E-02 ppm1 4.728 ppm2 2.429 CV 1 ASSI { 1930} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HB2 )) 2.500 0.800 0.800 peak 1930 spectrum 1 weight 0.10000E+01 volume 0.23403E-02 ppm1 4.728 ppm2 2.510 CV 1 ASSI { 1931} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 11 and name HN )) 2.400 2.400 3.600 peak 1931 spectrum 1 weight 0.10000E+01 volume 0.32822E-02 ppm1 3.419 ppm2 8.288 CV 1 ASSI { 1932} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 37 and name HN )) 2.300 2.300 3.700 peak 1932 spectrum 1 weight 0.10000E+01 volume 0.41561E-02 ppm1 3.013 ppm2 8.029 CV 1 ASSI { 1935} (( segid " " and resid 10 and name HB2 )) ( segid " " and resid 5 and name HG2%) 2.300 2.300 3.700 peak 1935 spectrum 1 weight 0.10000E+01 volume 0.36803E-02 ppm1 2.387 ppm2 0.884 CV 1 OR { 1935} (( segid " " and resid 10 and name HB3 )) ( segid " " and resid 5 and name HG2%) ASSI { 1936} (( segid " " and resid 47 and name HA )) ( segid " " and resid 48 and name HD% ) 2.500 2.500 3.500 peak 1936 spectrum 1 weight 0.10000E+01 volume 0.27287E-02 ppm1 4.651 ppm2 6.230 CV 1 ASSI { 1937} (( segid " " and resid 48 and name HA )) ( segid " " and resid 48 and name HD% ) 2.500 0.800 0.800 peak 1937 spectrum 1 weight 0.10000E+01 volume 0.27675E-02 ppm1 4.712 ppm2 6.229 CV 1 ASSI { 1938} (( segid " " and resid 8 and name HA1 )) (( segid " " and resid 26 and name HZ3 )) 2.500 2.500 3.500 peak 1938 spectrum 1 weight 0.10000E+01 volume 0.26316E-02 ppm1 4.556 ppm2 6.914 CV 1 ASSI { 1939} (( segid " " and resid 54 and name HA )) ( segid " " and resid 49 and name HD% ) 2.500 0.800 0.800 peak 1939 spectrum 1 weight 0.10000E+01 volume 0.26996E-02 ppm1 5.051 ppm2 6.902 CV 1 ASSI { 1941} (( segid " " and resid 56 and name HA )) ( segid " " and resid 48 and name HD% ) 2.300 2.300 3.700 peak 1941 spectrum 1 weight 0.10000E+01 volume 0.41173E-02 ppm1 4.943 ppm2 6.229 CV 1 ASSI { 1942} (( segid " " and resid 20 and name HG3 )) ( segid " " and resid 25 and name HD% ) 2.400 0.700 0.700 peak 1942 spectrum 1 weight 0.10000E+01 volume 0.33405E-02 ppm1 1.016 ppm2 7.165 CV 1 ASSI { 1944} (( segid " " and resid 4 and name HB2 )) ( segid " " and resid 25 and name HD% ) 2.300 2.300 3.700 peak 1944 spectrum 1 weight 0.10000E+01 volume 0.43795E-02 ppm1 1.224 ppm2 7.162 CV 1 ASSI { 1946} (( segid " " and resid 4 and name HG )) ( segid " " and resid 25 and name HD% ) 2.200 2.200 3.800 peak 1946 spectrum 1 weight 0.10000E+01 volume 0.55642E-02 ppm1 1.090 ppm2 6.778 CV 1 ASSI { 1951} (( segid " " and resid 106 and name HB2 )) ( segid " " and resid 105 and name HD% ) 2.400 2.400 3.600 peak 1951 spectrum 1 weight 0.10000E+01 volume 0.32045E-02 ppm1 2.634 ppm2 7.198 CV 1 ASSI { 1952} (( segid " " and resid 16 and name HD2 )) ( segid " " and resid 105 and name HD% ) 2.400 0.700 0.700 peak 1952 spectrum 1 weight 0.10000E+01 volume 0.33016E-02 ppm1 2.828 ppm2 7.197 CV 1 OR { 1952} (( segid " " and resid 16 and name HD3 )) ( segid " " and resid 105 and name HD% ) ASSI { 1953} ( segid " " and resid 18 and name HD% ) (( segid " " and resid 18 and name HN )) 2.400 0.700 0.700 peak 1953 spectrum 1 weight 0.10000E+01 volume 0.29520E-02 ppm1 6.929 ppm2 8.697 CV 1 ASSI { 1954} ( segid " " and resid 49 and name HD% ) (( segid " " and resid 49 and name HN )) 2.300 0.600 0.600 peak 1954 spectrum 1 weight 0.10000E+01 volume 0.44086E-02 ppm1 6.917 ppm2 8.831 CV 1 ASSI { 1958} (( segid " " and resid 50 and name HE2 )) ( segid " " and resid 60 and name HE% ) 2.300 0.700 0.700 peak 1958 spectrum 1 weight 0.10000E+01 volume 0.36221E-02 ppm1 2.922 ppm2 6.573 CV 1 OR { 1958} (( segid " " and resid 50 and name HE3 )) ( segid " " and resid 60 and name HE% ) ASSI { 1960} (( segid " " and resid 54 and name HE3 )) (( segid " " and resid 26 and name HH2 )) 2.400 2.400 3.600 peak 1960 spectrum 1 weight 0.10000E+01 volume 0.29812E-02 ppm1 2.965 ppm2 7.102 CV 1 ASSI { 1961} (( segid " " and resid 57 and name HG3 )) ( segid " " and resid 60 and name HD% ) 2.300 2.300 3.700 peak 1961 spectrum 1 weight 0.10000E+01 volume 0.37289E-02 ppm1 1.426 ppm2 6.423 CV 1 ASSI { 1963} (( segid " " and resid 57 and name HG3 )) ( segid " " and resid 48 and name HD% ) 2.400 2.400 3.600 peak 1963 spectrum 1 weight 0.10000E+01 volume 0.34667E-02 ppm1 1.428 ppm2 6.484 CV 1 ASSI { 1968} (( segid " " and resid 57 and name HB3 )) ( segid " " and resid 60 and name HD% ) 2.300 2.300 3.700 peak 1968 spectrum 1 weight 0.10000E+01 volume 0.36415E-02 ppm1 1.990 ppm2 6.576 CV 1 ASSI { 1971} (( segid " " and resid 50 and name HB2 )) ( segid " " and resid 60 and name HD% ) 2.400 2.400 3.600 peak 1971 spectrum 1 weight 0.10000E+01 volume 0.30491E-02 ppm1 1.878 ppm2 6.576 CV 1 ASSI { 1972} (( segid " " and resid 48 and name HB3 )) ( segid " " and resid 48 and name HD% ) 2.500 0.800 0.800 peak 1972 spectrum 1 weight 0.10000E+01 volume 0.24374E-02 ppm1 1.993 ppm2 6.229 CV 1 ASSI { 1975} (( segid " " and resid 54 and name HG2 )) (( segid " " and resid 55 and name HN )) 2.400 2.400 3.600 peak 1975 spectrum 1 weight 0.10000E+01 volume 0.35152E-02 ppm1 1.890 ppm2 9.350 CV 1 ASSI { 1977} ( segid " " and resid 47 and name HD2%) (( segid " " and resid 55 and name HN )) 2.400 2.400 3.600 peak 1977 spectrum 1 weight 0.10000E+01 volume 0.29909E-02 ppm1 0.630 ppm2 9.344 CV 1 OR { 1977} ( segid " " and resid 47 and name HD1%) (( segid " " and resid 55 and name HN )) ASSI { 1978} ( segid " " and resid 100 and name HD2%) (( segid " " and resid 101 and name HN )) 2.500 0.800 0.800 peak 1978 spectrum 1 weight 0.10000E+01 volume 0.27772E-02 ppm1 0.884 ppm2 8.011 CV 1 ASSI { 1984} (( segid " " and resid 16 and name HD2 )) ( segid " " and resid 105 and name HE% ) 2.400 2.400 3.600 peak 1984 spectrum 1 weight 0.10000E+01 volume 0.35541E-02 ppm1 2.830 ppm2 7.341 CV 1 OR { 1984} (( segid " " and resid 16 and name HD3 )) ( segid " " and resid 105 and name HE% ) ASSI { 1985} (( segid " " and resid 92 and name HA )) (( segid " " and resid 94 and name HN )) 2.300 2.300 3.700 peak 1985 spectrum 1 weight 0.10000E+01 volume 0.39328E-02 ppm1 4.261 ppm2 7.571 CV 1 ASSI { 1986} (( segid " " and resid 91 and name HA )) (( segid " " and resid 94 and name HN )) 2.300 2.300 3.700 peak 1986 spectrum 1 weight 0.10000E+01 volume 0.37192E-02 ppm1 4.690 ppm2 7.568 CV 1 ASSI { 1989} (( segid " " and resid 87 and name HA1 )) ( segid " " and resid 89 and name HE% ) 2.300 0.700 0.700 peak 1989 spectrum 1 weight 0.10000E+01 volume 0.37677E-02 ppm1 3.958 ppm2 7.259 CV 1 OR { 1989} (( segid " " and resid 87 and name HA2 )) ( segid " " and resid 89 and name HE% ) ASSI { 1990} (( segid " " and resid 87 and name HA1 )) ( segid " " and resid 89 and name HD% ) 2.300 2.300 3.700 peak 1990 spectrum 1 weight 0.10000E+01 volume 0.44960E-02 ppm1 3.971 ppm2 7.283 CV 1 OR { 1990} (( segid " " and resid 87 and name HA2 )) ( segid " " and resid 89 and name HD% ) ASSI { 1994} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 99 and name HE )) 2.300 2.300 3.700 peak 1994 spectrum 1 weight 0.10000E+01 volume 0.39619E-02 ppm1 2.769 ppm2 7.363 CV 1 ASSI { 1996} (( segid " " and resid 48 and name HB2 )) (( segid " " and resid 48 and name HN )) 2.300 2.300 3.700 peak 1996 spectrum 1 weight 0.10000E+01 volume 0.37289E-02 ppm1 2.357 ppm2 7.438 CV 1 ASSI { 1998} (( segid " " and resid 57 and name HB2 )) ( segid " " and resid 48 and name HD% ) 2.400 0.700 0.700 peak 1998 spectrum 1 weight 0.10000E+01 volume 0.30006E-02 ppm1 1.941 ppm2 6.482 CV 1 ASSI { 2000} (( segid " " and resid 33 and name HA )) (( segid " " and resid 32 and name HB3 )) 2.500 2.500 3.500 peak 2000 spectrum 1 weight 0.10000E+01 volume 0.27967E-02 ppm1 4.203 ppm2 3.405 CV 1 ASSI { 2002} (( segid " " and resid 22 and name HA )) (( segid " " and resid 24 and name HN )) 2.300 2.300 3.700 peak 2002 spectrum 1 weight 0.10000E+01 volume 0.36997E-02 ppm1 3.555 ppm2 7.951 CV 1 ASSI { 2004} (( segid " " and resid 32 and name HA )) (( segid " " and resid 40 and name HN )) 2.400 2.400 3.600 peak 2004 spectrum 1 weight 0.10000E+01 volume 0.29423E-02 ppm1 5.350 ppm2 8.233 CV 1 ASSI { 2005} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 40 and name HN )) 2.300 0.700 0.700 peak 2005 spectrum 1 weight 0.10000E+01 volume 0.36803E-02 ppm1 1.142 ppm2 8.234 CV 1 ASSI { 2006} ( segid " " and resid 98 and name HG2%) (( segid " " and resid 97 and name HN )) 2.400 2.400 3.600 peak 2006 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 1.220 ppm2 8.241 CV 1 ASSI { 2007} (( segid " " and resid 59 and name HB3 )) ( segid " " and resid 35 and name HD2%) 2.400 0.700 0.700 peak 2007 spectrum 1 weight 0.10000E+01 volume 0.29617E-02 ppm1 2.553 ppm2 0.972 CV 1 ASSI { 2009} (( segid " " and resid 59 and name HB3 )) ( segid " " and resid 63 and name HD1%) 2.400 2.400 3.600 peak 2009 spectrum 1 weight 0.10000E+01 volume 0.34181E-02 ppm1 2.542 ppm2 0.828 CV 1 OR { 2009} (( segid " " and resid 59 and name HB3 )) ( segid " " and resid 63 and name HD2%) ASSI { 2012} (( segid " " and resid 59 and name HB2 )) ( segid " " and resid 35 and name HD2%) 2.400 0.700 0.700 peak 2012 spectrum 1 weight 0.10000E+01 volume 0.30588E-02 ppm1 3.107 ppm2 0.861 CV 1 ASSI { 2013} (( segid " " and resid 59 and name HB2 )) ( segid " " and resid 63 and name HD1%) 2.200 2.200 3.800 peak 2013 spectrum 1 weight 0.10000E+01 volume 0.59623E-02 ppm1 3.104 ppm2 0.776 CV 1 OR { 2013} (( segid " " and resid 59 and name HB2 )) ( segid " " and resid 63 and name HD2%) ASSI { 2015} (( segid " " and resid 95 and name HD3 )) (( segid " " and resid 95 and name HH11)) 2.300 2.300 3.700 peak 2015 spectrum 1 weight 0.10000E+01 volume 0.39037E-02 ppm1 3.015 ppm2 6.822 CV 1 ASSI { 2022} (( segid " " and resid 91 and name HB2 )) (( segid " " and resid 93 and name HN )) 2.200 2.200 3.800 peak 2022 spectrum 1 weight 0.10000E+01 volume 0.49330E-02 ppm1 2.820 ppm2 8.489 CV 1 ASSI { 2023} (( segid " " and resid 100 and name HA )) (( segid " " and resid 101 and name HN )) 2.500 0.800 0.800 peak 2023 spectrum 1 weight 0.10000E+01 volume 0.23305E-02 ppm1 4.588 ppm2 8.013 CV 1 ASSI { 2024} (( segid " " and resid 105 and name HA )) (( segid " " and resid 107 and name HN )) 2.400 2.400 3.600 peak 2024 spectrum 1 weight 0.10000E+01 volume 0.32725E-02 ppm1 4.359 ppm2 8.026 CV 1 ASSI { 2025} (( segid " " and resid 75 and name HA )) (( segid " " and resid 76 and name HN )) 2.600 0.800 0.800 peak 2025 spectrum 1 weight 0.10000E+01 volume 0.21072E-02 ppm1 4.643 ppm2 8.032 CV 1 ASSI { 2027} (( segid " " and resid 50 and name HE2 )) ( segid " " and resid 60 and name HD% ) 2.400 0.700 0.700 peak 2027 spectrum 1 weight 0.10000E+01 volume 0.33405E-02 ppm1 2.931 ppm2 6.420 CV 1 OR { 2027} (( segid " " and resid 50 and name HE3 )) ( segid " " and resid 60 and name HD% ) ASSI { 2032} ( segid " " and resid 47 and name HD2%) (( segid " " and resid 49 and name HA )) 2.300 2.300 3.700 peak 2032 spectrum 1 weight 0.10000E+01 volume 0.43795E-02 ppm1 0.623 ppm2 5.745 CV 1 OR { 2032} ( segid " " and resid 47 and name HD1%) (( segid " " and resid 49 and name HA )) ASSI { 2037} (( segid " " and resid 27 and name HA )) ( segid " " and resid 13 and name HD1%) 2.200 2.200 3.800 peak 2037 spectrum 1 weight 0.10000E+01 volume 0.54379E-02 ppm1 5.125 ppm2 0.188 CV 1 ASSI { 2038} (( segid " " and resid 25 and name HA )) ( segid " " and resid 13 and name HD1%) 2.300 2.300 3.700 peak 2038 spectrum 1 weight 0.10000E+01 volume 0.44863E-02 ppm1 5.802 ppm2 0.180 CV 1 ASSI { 2039} (( segid " " and resid 26 and name HA )) ( segid " " and resid 13 and name HD1%) 6.000 4.500 0.000 peak 2039 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 5.872 ppm2 0.178 CV 1 ASSI { 2040} (( segid " " and resid 54 and name HA )) ( segid " " and resid 47 and name HD2%) 2.500 2.500 3.500 peak 2040 spectrum 1 weight 0.10000E+01 volume 0.26898E-02 ppm1 5.056 ppm2 0.621 CV 1 OR { 2040} (( segid " " and resid 54 and name HA )) ( segid " " and resid 47 and name HD1%) ASSI { 2041} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 13 and name HG13)) 2.300 2.300 3.700 peak 2041 spectrum 1 weight 0.10000E+01 volume 0.46514E-02 ppm1 2.295 ppm2 -0.584 CV 1 ASSI { 2042} (( segid " " and resid 49 and name HB3 )) ( segid " " and resid 47 and name HD2%) 2.400 0.700 0.700 peak 2042 spectrum 1 weight 0.10000E+01 volume 0.30686E-02 ppm1 2.922 ppm2 0.617 CV 1 OR { 2042} (( segid " " and resid 49 and name HB3 )) ( segid " " and resid 47 and name HD1%) ASSI { 2043} (( segid " " and resid 49 and name HB2 )) ( segid " " and resid 22 and name HD1%) 2.300 2.300 3.700 peak 2043 spectrum 1 weight 0.10000E+01 volume 0.40493E-02 ppm1 2.344 ppm2 0.596 CV 1 ASSI { 2044} (( segid " " and resid 49 and name HB3 )) ( segid " " and resid 22 and name HD1%) 2.300 2.300 3.700 peak 2044 spectrum 1 weight 0.10000E+01 volume 0.39231E-02 ppm1 2.925 ppm2 0.596 CV 1 ASSI { 2048} (( segid " " and resid 97 and name HA )) ( segid " " and resid 21 and name HB% ) 2.500 0.800 0.800 peak 2048 spectrum 1 weight 0.10000E+01 volume 0.26122E-02 ppm1 4.516 ppm2 1.142 CV 1 ASSI { 2050} (( segid " " and resid 31 and name HA )) (( segid " " and resid 30 and name HB2 )) 2.400 2.400 3.600 peak 2050 spectrum 1 weight 0.10000E+01 volume 0.31171E-02 ppm1 3.998 ppm2 3.509 CV 1 OR { 2050} (( segid " " and resid 31 and name HA )) (( segid " " and resid 32 and name HB2 )) OR { 2050} (( segid " " and resid 28 and name HA )) (( segid " " and resid 30 and name HB2 )) ASSI { 2054} (( segid " " and resid 33 and name HA )) (( segid " " and resid 32 and name HB2 )) 2.200 2.200 3.800 peak 2054 spectrum 1 weight 0.10000E+01 volume 0.49524E-02 ppm1 4.203 ppm2 3.499 CV 1 ASSI { 2055} ( segid " " and resid 60 and name HD% ) (( segid " " and resid 61 and name HN )) 2.400 0.700 0.700 peak 2055 spectrum 1 weight 0.10000E+01 volume 0.33696E-02 ppm1 6.430 ppm2 8.232 CV 1 ASSI { 2058} (( segid " " and resid 37 and name HA1 )) (( segid " " and resid 37 and name HN )) 2.500 0.800 0.800 peak 2058 spectrum 1 weight 0.10000E+01 volume 0.25442E-02 ppm1 4.232 ppm2 8.032 CV 1 ASSI { 2059} (( segid " " and resid 95 and name HA )) (( segid " " and resid 94 and name HA )) 2.400 2.400 3.600 peak 2059 spectrum 1 weight 0.10000E+01 volume 0.29520E-02 ppm1 4.702 ppm2 4.038 CV 1 ASSI { 2063} (( segid " " and resid 29 and name HA )) (( segid " " and resid 39 and name HE )) 2.400 2.400 3.600 peak 2063 spectrum 1 weight 0.10000E+01 volume 0.30880E-02 ppm1 4.519 ppm2 7.351 CV 1 ASSI { 2065} (( segid " " and resid 22 and name HB )) (( segid " " and resid 23 and name HN )) 2.300 0.700 0.700 peak 2065 spectrum 1 weight 0.10000E+01 volume 0.42338E-02 ppm1 2.079 ppm2 8.680 CV 1 ASSI { 2066} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 104 and name HN )) 2.400 0.700 0.700 peak 2066 spectrum 1 weight 0.10000E+01 volume 0.32433E-02 ppm1 1.249 ppm2 8.115 CV 1 ASSI { 2067} (( segid " " and resid 98 and name HA )) (( segid " " and resid 99 and name HD2 )) 2.300 2.300 3.700 peak 2067 spectrum 1 weight 0.10000E+01 volume 0.36318E-02 ppm1 4.432 ppm2 2.932 CV 1 OR { 2067} (( segid " " and resid 98 and name HA )) (( segid " " and resid 99 and name HD3 )) ASSI { 2071} (( segid " " and resid 90 and name HA2 )) (( segid " " and resid 91 and name HN )) 2.500 0.800 0.800 peak 2071 spectrum 1 weight 0.10000E+01 volume 0.26996E-02 ppm1 4.065 ppm2 8.327 CV 1 OR { 2071} (( segid " " and resid 90 and name HA1 )) (( segid " " and resid 91 and name HN )) ASSI { 2073} (( segid " " and resid 88 and name HA )) (( segid " " and resid 89 and name HZ )) 2.400 2.400 3.600 peak 2073 spectrum 1 weight 0.10000E+01 volume 0.34181E-02 ppm1 4.273 ppm2 8.516 CV 1 ASSI { 2074} (( segid " " and resid 84 and name HA )) (( segid " " and resid 86 and name HN )) 2.400 2.400 3.600 peak 2074 spectrum 1 weight 0.10000E+01 volume 0.30783E-02 ppm1 4.382 ppm2 8.467 CV 1 ASSI { 2075} (( segid " " and resid 59 and name HA )) (( segid " " and resid 62 and name HN )) 2.400 2.400 3.600 peak 2075 spectrum 1 weight 0.10000E+01 volume 0.28841E-02 ppm1 4.676 ppm2 7.822 CV 1 ASSI { 2076} (( segid " " and resid 46 and name HN )) (( segid " " and resid 45 and name HN )) 2.400 0.700 0.700 peak 2076 spectrum 1 weight 0.10000E+01 volume 0.33502E-02 ppm1 7.690 ppm2 8.229 CV 1 ASSI { 2077} (( segid " " and resid 10 and name HN )) (( segid " " and resid 9 and name HN )) 2.400 0.700 0.700 peak 2077 spectrum 1 weight 0.10000E+01 volume 0.29423E-02 ppm1 7.853 ppm2 7.996 CV 1 ASSI { 2078} (( segid " " and resid 107 and name HN )) (( segid " " and resid 109 and name HN )) 2.400 2.400 3.600 peak 2078 spectrum 1 weight 0.10000E+01 volume 0.29909E-02 ppm1 8.018 ppm2 8.175 CV 1 OR { 2078} (( segid " " and resid 76 and name HN )) (( segid " " and resid 74 and name HN )) OR { 2078} (( segid " " and resid 76 and name HN )) (( segid " " and resid 78 and name HN )) ASSI { 2079} (( segid " " and resid 111 and name HN )) (( segid " " and resid 112 and name HN )) 2.400 0.700 0.700 peak 2079 spectrum 1 weight 0.10000E+01 volume 0.28646E-02 ppm1 8.001 ppm2 8.444 CV 1 ASSI { 2083} (( segid " " and resid 11 and name HG2 )) ( segid " " and resid 5 and name HG2%) 2.400 2.400 3.600 peak 2083 spectrum 1 weight 0.10000E+01 volume 0.28549E-02 ppm1 2.300 ppm2 0.886 CV 1 OR { 2083} (( segid " " and resid 11 and name HG3 )) ( segid " " and resid 5 and name HG2%) OR { 2083} (( segid " " and resid 81 and name HG2 )) ( segid " " and resid 78 and name HG2%) OR { 2083} (( segid " " and resid 81 and name HG3 )) ( segid " " and resid 78 and name HG2%) OR { 2083} (( segid " " and resid 81 and name HG2 )) ( segid " " and resid 78 and name HG1%) OR { 2083} (( segid " " and resid 114 and name HB2 )) ( segid " " and resid 111 and name HG2%) ASSI { 2084} (( segid " " and resid 22 and name HG12)) (( segid " " and resid 22 and name HG13)) 2.400 0.700 0.700 peak 2084 spectrum 1 weight 0.10000E+01 volume 0.29617E-02 ppm1 1.725 ppm2 1.143 CV 1 ASSI { 2085} ( segid " " and resid 98 and name HG2%) (( segid " " and resid 99 and name HN )) 2.500 0.800 0.800 peak 2085 spectrum 1 weight 0.10000E+01 volume 0.24762E-02 ppm1 1.217 ppm2 8.845 CV 1 ASSI { 2086} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 98 and name HN )) 2.400 2.400 3.600 peak 2086 spectrum 1 weight 0.10000E+01 volume 0.35055E-02 ppm1 1.158 ppm2 8.902 CV 1 ASSI { 2087} (( segid " " and resid 96 and name HG )) (( segid " " and resid 98 and name HN )) 2.300 2.300 3.700 peak 2087 spectrum 1 weight 0.10000E+01 volume 0.45252E-02 ppm1 1.331 ppm2 8.893 CV 1 OR { 2087} (( segid " " and resid 100 and name HG )) (( segid " " and resid 98 and name HN )) OR { 2087} (( segid " " and resid 47 and name HB3 )) (( segid " " and resid 98 and name HN )) OR { 2087} (( segid " " and resid 47 and name HB2 )) (( segid " " and resid 98 and name HN )) OR { 2087} (( segid " " and resid 47 and name HG )) (( segid " " and resid 98 and name HN )) ASSI { 2088} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 26 and name HH2 )) 2.400 2.400 3.600 peak 2088 spectrum 1 weight 0.10000E+01 volume 0.33307E-02 ppm1 1.728 ppm2 7.102 CV 1 OR { 2088} (( segid " " and resid 22 and name HG12)) (( segid " " and resid 26 and name HH2 )) OR { 2088} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 26 and name HH2 )) ASSI { 2094} (( segid " " and resid 3 and name HA )) (( segid " " and resid 4 and name HG )) 2.400 2.400 3.600 peak 2094 spectrum 1 weight 0.10000E+01 volume 0.35444E-02 ppm1 4.294 ppm2 1.089 CV 1 ASSI { 2095} (( segid " " and resid 41 and name HA2 )) (( segid " " and resid 42 and name HB2 )) 2.400 2.400 3.600 peak 2095 spectrum 1 weight 0.10000E+01 volume 0.35055E-02 ppm1 3.643 ppm2 0.991 CV 1 OR { 2095} (( segid " " and resid 41 and name HA2 )) (( segid " " and resid 42 and name HB3 )) ASSI { 2096} (( segid " " and resid 59 and name HA )) ( segid " " and resid 63 and name HD1%) 2.500 2.500 3.500 peak 2096 spectrum 1 weight 0.10000E+01 volume 0.22529E-02 ppm1 4.664 ppm2 0.833 CV 1 OR { 2096} (( segid " " and resid 59 and name HA )) ( segid " " and resid 63 and name HD2%) ASSI { 2097} (( segid " " and resid 21 and name HA )) (( segid " " and resid 20 and name HD3 )) 2.300 2.300 3.700 peak 2097 spectrum 1 weight 0.10000E+01 volume 0.41076E-02 ppm1 4.665 ppm2 0.888 CV 1 OR { 2097} (( segid " " and resid 112 and name HA )) ( segid " " and resid 111 and name HG2%) ASSI { 2098} (( segid " " and resid 75 and name HA )) ( segid " " and resid 76 and name HG1%) 2.400 2.400 3.600 peak 2098 spectrum 1 weight 0.10000E+01 volume 0.28549E-02 ppm1 4.640 ppm2 0.913 CV 1 OR { 2098} (( segid " " and resid 75 and name HA )) ( segid " " and resid 76 and name HG2%) ASSI { 2099} (( segid " " and resid 56 and name HA )) ( segid " " and resid 40 and name HD2%) 2.500 2.500 3.500 peak 2099 spectrum 1 weight 0.10000E+01 volume 0.25151E-02 ppm1 4.925 ppm2 0.753 CV 1 OR { 2099} (( segid " " and resid 56 and name HA )) ( segid " " and resid 40 and name HD1%) ASSI { 2101} (( segid " " and resid 28 and name HA )) ( segid " " and resid 19 and name HD2%) 2.600 0.800 0.800 peak 2101 spectrum 1 weight 0.10000E+01 volume 0.21558E-02 ppm1 3.992 ppm2 0.990 CV 1 ASSI { 2102} (( segid " " and resid 60 and name HA )) ( segid " " and resid 55 and name HD1%) 2.500 0.800 0.800 peak 2102 spectrum 1 weight 0.10000E+01 volume 0.22140E-02 ppm1 4.006 ppm2 0.933 CV 1 ASSI { 2104} (( segid " " and resid 65 and name HA2 )) (( segid " " and resid 61 and name HG )) 2.400 2.400 3.600 peak 2104 spectrum 1 weight 0.10000E+01 volume 0.30686E-02 ppm1 3.184 ppm2 0.715 CV 1 ASSI { 2111} (( segid " " and resid 18 and name HA )) (( segid " " and resid 28 and name HG3 )) 2.400 0.700 0.700 peak 2111 spectrum 1 weight 0.10000E+01 volume 0.33405E-02 ppm1 4.943 ppm2 2.571 CV 1 OR { 2111} (( segid " " and resid 18 and name HA )) (( segid " " and resid 28 and name HG2 )) ASSI { 2112} (( segid " " and resid 18 and name HA )) (( segid " " and resid 28 and name HB3 )) 2.400 2.400 3.600 peak 2112 spectrum 1 weight 0.10000E+01 volume 0.35444E-02 ppm1 4.943 ppm2 2.128 CV 1 ASSI { 2114} (( segid " " and resid 27 and name HA )) (( segid " " and resid 28 and name HG3 )) 2.300 2.300 3.700 peak 2114 spectrum 1 weight 0.10000E+01 volume 0.38551E-02 ppm1 5.125 ppm2 2.573 CV 1 OR { 2114} (( segid " " and resid 27 and name HA )) (( segid " " and resid 28 and name HG2 )) ASSI { 2115} (( segid " " and resid 27 and name HA )) (( segid " " and resid 28 and name HB2 )) 2.300 2.300 3.700 peak 2115 spectrum 1 weight 0.10000E+01 volume 0.37871E-02 ppm1 5.133 ppm2 2.215 CV 1 ASSI { 2119} (( segid " " and resid 89 and name HA )) ( segid " " and resid 89 and name HD% ) 2.400 0.700 0.700 peak 2119 spectrum 1 weight 0.10000E+01 volume 0.33890E-02 ppm1 4.719 ppm2 7.285 CV 1 ASSI { 2121} (( segid " " and resid 53 and name HN )) (( segid " " and resid 52 and name HN )) 2.500 0.800 0.800 peak 2121 spectrum 1 weight 0.10000E+01 volume 0.24568E-02 ppm1 7.627 ppm2 7.841 CV 1 ASSI { 2122} ( segid " " and resid 17 and name HD% ) (( segid " " and resid 17 and name HN )) 2.500 2.500 3.500 peak 2122 spectrum 1 weight 0.10000E+01 volume 0.27190E-02 ppm1 7.046 ppm2 7.874 CV 1 ASSI { 2140} (( segid " " and resid 39 and name HA )) (( segid " " and resid 39 and name HG2 )) 2.500 0.800 0.800 peak 2140 spectrum 1 weight 0.10000E+01 volume 0.26996E-02 ppm1 4.183 ppm2 1.818 CV 1 OR { 2140} (( segid " " and resid 39 and name HA )) (( segid " " and resid 39 and name HG3 )) ASSI { 2141} (( segid " " and resid 39 and name HA )) (( segid " " and resid 39 and name HB2 )) 2.400 0.700 0.700 peak 2141 spectrum 1 weight 0.10000E+01 volume 0.28549E-02 ppm1 4.183 ppm2 1.702 CV 1 ASSI { 2143} (( segid " " and resid 14 and name HA1 )) (( segid " " and resid 102 and name HD22)) 2.300 2.300 3.700 peak 2143 spectrum 1 weight 0.10000E+01 volume 0.41950E-02 ppm1 4.428 ppm2 6.596 CV 1 ASSI { 2144} ( segid " " and resid 13 and name HG2%) (( segid " " and resid 102 and name HD22)) 2.300 2.300 3.700 peak 2144 spectrum 1 weight 0.10000E+01 volume 0.41756E-02 ppm1 0.487 ppm2 6.603 CV 1 ASSI { 2147} (( segid " " and resid 40 and name HA )) ( segid " " and resid 40 and name HD2%) 2.400 0.700 0.700 peak 2147 spectrum 1 weight 0.10000E+01 volume 0.30686E-02 ppm1 4.064 ppm2 0.395 CV 1 ASSI { 2152} (( segid " " and resid 40 and name HA )) (( segid " " and resid 40 and name HG )) 2.400 0.700 0.700 peak 2152 spectrum 1 weight 0.10000E+01 volume 0.29617E-02 ppm1 4.064 ppm2 1.558 CV 1 ASSI { 2153} (( segid " " and resid 40 and name HG )) (( segid " " and resid 40 and name HN )) 2.400 0.700 0.700 peak 2153 spectrum 1 weight 0.10000E+01 volume 0.31657E-02 ppm1 1.570 ppm2 8.234 CV 1 ASSI { 2156} (( segid " " and resid 40 and name HG )) ( segid " " and resid 31 and name HD2%) 2.300 2.300 3.700 peak 2156 spectrum 1 weight 0.10000E+01 volume 0.45834E-02 ppm1 1.574 ppm2 -1.002 CV 1 ASSI { 2157} (( segid " " and resid 97 and name HB )) ( segid " " and resid 31 and name HD1%) 2.400 2.400 3.600 peak 2157 spectrum 1 weight 0.10000E+01 volume 0.33890E-02 ppm1 1.461 ppm2 -1.002 CV 1 OR { 2157} (( segid " " and resid 97 and name HB )) ( segid " " and resid 31 and name HD2%) ASSI { 2158} (( segid " " and resid 22 and name HG12)) ( segid " " and resid 31 and name HD1%) 2.200 2.200 3.800 peak 2158 spectrum 1 weight 0.10000E+01 volume 0.54768E-02 ppm1 1.735 ppm2 -1.004 CV 1 OR { 2158} (( segid " " and resid 22 and name HG12)) ( segid " " and resid 31 and name HD2%) ASSI { 2159} (( segid " " and resid 39 and name HD2 )) ( segid " " and resid 40 and name HD1%) 2.300 2.300 3.700 peak 2159 spectrum 1 weight 0.10000E+01 volume 0.39328E-02 ppm1 3.211 ppm2 0.758 CV 1 OR { 2159} (( segid " " and resid 36 and name HB3 )) ( segid " " and resid 40 and name HD1%) OR { 2159} (( segid " " and resid 58 and name HD3 )) ( segid " " and resid 40 and name HD1%) ASSI { 2164} (( segid " " and resid 114 and name HN )) (( segid " " and resid 107 and name HN )) 2.400 2.400 3.600 peak 2164 spectrum 1 weight 0.10000E+01 volume 0.32531E-02 ppm1 7.871 ppm2 8.033 CV 1 ASSI { 2169} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 18 and name HZ )) 2.300 2.300 3.700 peak 2169 spectrum 1 weight 0.10000E+01 volume 0.39522E-02 ppm1 1.228 ppm2 7.432 CV 1 OR { 2169} (( segid " " and resid 4 and name HB2 )) (( segid " " and resid 18 and name HZ )) ASSI { 2172} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 30 and name HB2 )) 2.300 0.700 0.700 peak 2172 spectrum 1 weight 0.10000E+01 volume 0.40785E-02 ppm1 3.752 ppm2 3.514 CV 1 ASSI { 2173} (( segid " " and resid 50 and name HA )) (( segid " " and resid 50 and name HG3 )) 2.400 0.700 0.700 peak 2173 spectrum 1 weight 0.10000E+01 volume 0.30783E-02 ppm1 4.454 ppm2 1.330 CV 1 ASSI { 2174} (( segid " " and resid 95 and name HA )) (( segid " " and resid 94 and name HB3 )) 2.500 2.500 3.500 peak 2174 spectrum 1 weight 0.10000E+01 volume 0.27675E-02 ppm1 4.682 ppm2 1.800 CV 1 OR { 2174} (( segid " " and resid 95 and name HA )) (( segid " " and resid 94 and name HB2 )) OR { 2174} (( segid " " and resid 48 and name HA )) (( segid " " and resid 94 and name HB2 )) OR { 2174} (( segid " " and resid 48 and name HA )) (( segid " " and resid 94 and name HB3 )) ASSI { 2176} (( segid " " and resid 15 and name HA )) (( segid " " and resid 17 and name HN )) 2.400 2.400 3.600 peak 2176 spectrum 1 weight 0.10000E+01 volume 0.35250E-02 ppm1 4.727 ppm2 7.873 CV 1 ASSI { 2178} (( segid " " and resid 56 and name HB2 )) ( segid " " and resid 40 and name HD2%) 2.500 2.500 3.500 peak 2178 spectrum 1 weight 0.10000E+01 volume 0.24277E-02 ppm1 3.427 ppm2 0.751 CV 1 OR { 2178} (( segid " " and resid 56 and name HB2 )) ( segid " " and resid 40 and name HD1%) ASSI { 2179} (( segid " " and resid 65 and name HA1 )) (( segid " " and resid 65 and name HA2 )) 2.600 0.900 0.900 peak 2179 spectrum 1 weight 0.10000E+01 volume 0.19130E-02 ppm1 3.461 ppm2 3.167 CV 1 ASSI { 2180} (( segid " " and resid 95 and name HD2 )) (( segid " " and resid 95 and name HD3 )) 2.600 0.800 0.800 peak 2180 spectrum 1 weight 0.10000E+01 volume 0.19907E-02 ppm1 3.449 ppm2 3.009 CV 1 ASSI { 2185} (( segid " " and resid 95 and name HD3 )) (( segid " " and resid 96 and name HN )) 2.300 2.300 3.700 peak 2185 spectrum 1 weight 0.10000E+01 volume 0.40493E-02 ppm1 3.020 ppm2 8.347 CV 1 ASSI { 2186} (( segid " " and resid 99 and name HB3 )) (( segid " " and resid 98 and name HN )) 2.400 2.400 3.600 peak 2186 spectrum 1 weight 0.10000E+01 volume 0.29326E-02 ppm1 1.834 ppm2 8.893 CV 1 OR { 2186} (( segid " " and resid 99 and name HB2 )) (( segid " " and resid 98 and name HN )) ASSI { 2191} (( segid " " and resid 100 and name HG )) ( segid " " and resid 20 and name HZ% ) 2.300 2.300 3.700 peak 2191 spectrum 1 weight 0.10000E+01 volume 0.36803E-02 ppm1 1.326 ppm2 6.913 CV 1 ASSI { 2192} (( segid " " and resid 54 and name HB3 )) ( segid " " and resid 49 and name HD% ) 2.400 2.400 3.600 peak 2192 spectrum 1 weight 0.10000E+01 volume 0.34473E-02 ppm1 1.352 ppm2 6.901 CV 1 ASSI { 2195} (( segid " " and resid 97 and name HA )) (( segid " " and resid 20 and name HN )) 2.300 2.300 3.700 peak 2195 spectrum 1 weight 0.10000E+01 volume 0.40493E-02 ppm1 4.503 ppm2 9.302 CV 1 ASSI { 2198} (( segid " " and resid 57 and name HD2 )) ( segid " " and resid 60 and name HE% ) 2.400 2.400 3.600 peak 2198 spectrum 1 weight 0.10000E+01 volume 0.31560E-02 ppm1 3.174 ppm2 6.575 CV 1 OR { 2198} (( segid " " and resid 57 and name HD3 )) ( segid " " and resid 60 and name HE% ) ASSI { 2199} (( segid " " and resid 57 and name HD3 )) ( segid " " and resid 48 and name HE% ) 2.400 2.400 3.600 peak 2199 spectrum 1 weight 0.10000E+01 volume 0.31462E-02 ppm1 3.167 ppm2 6.480 CV 1 OR { 2199} (( segid " " and resid 57 and name HD2 )) ( segid " " and resid 48 and name HE% ) ASSI { 2200} (( segid " " and resid 57 and name HD2 )) ( segid " " and resid 60 and name HD% ) 2.400 0.700 0.700 peak 2200 spectrum 1 weight 0.10000E+01 volume 0.35638E-02 ppm1 3.169 ppm2 6.426 CV 1 OR { 2200} (( segid " " and resid 57 and name HD3 )) ( segid " " and resid 60 and name HD% ) ASSI { 2201} (( segid " " and resid 57 and name HD3 )) ( segid " " and resid 48 and name HD% ) 2.300 2.300 3.700 peak 2201 spectrum 1 weight 0.10000E+01 volume 0.37677E-02 ppm1 3.169 ppm2 6.229 CV 1 OR { 2201} (( segid " " and resid 57 and name HD2 )) ( segid " " and resid 48 and name HD% ) ASSI { 2202} (( segid " " and resid 106 and name HA )) ( segid " " and resid 105 and name HD% ) 2.400 2.400 3.600 peak 2202 spectrum 1 weight 0.10000E+01 volume 0.31171E-02 ppm1 4.511 ppm2 7.197 CV 1 ASSI { 2203} (( segid " " and resid 106 and name HB3 )) ( segid " " and resid 105 and name HD% ) 2.200 2.200 3.800 peak 2203 spectrum 1 weight 0.10000E+01 volume 0.57778E-02 ppm1 2.545 ppm2 7.197 CV 1 ASSI { 2207} ( segid " " and resid 20 and name HZ% ) ( segid " " and resid 25 and name HD% ) 2.500 0.800 0.800 peak 2207 spectrum 1 weight 0.10000E+01 volume 0.24277E-02 ppm1 6.929 ppm2 7.163 CV 1 ASSI { 2209} (( segid " " and resid 100 and name HG )) ( segid " " and resid 18 and name HD% ) 2.300 2.300 3.700 peak 2209 spectrum 1 weight 0.10000E+01 volume 0.37969E-02 ppm1 1.311 ppm2 6.778 CV 1 ASSI { 2214} (( segid " " and resid 27 and name HA )) ( segid " " and resid 13 and name HG2%) 2.300 2.300 3.700 peak 2214 spectrum 1 weight 0.10000E+01 volume 0.44475E-02 ppm1 5.123 ppm2 0.482 CV 1 ASSI { 2217} (( segid " " and resid 25 and name HA )) (( segid " " and resid 26 and name HD1 )) 2.400 2.400 3.600 peak 2217 spectrum 1 weight 0.10000E+01 volume 0.29423E-02 ppm1 5.796 ppm2 6.914 CV 1 ASSI { 2219} ( segid " " and resid 55 and name HD2%) (( segid " " and resid 53 and name HN )) 2.300 2.300 3.700 peak 2219 spectrum 1 weight 0.10000E+01 volume 0.44960E-02 ppm1 0.946 ppm2 7.616 CV 1 ASSI { 2223} (( segid " " and resid 65 and name HA1 )) ( segid " " and resid 60 and name HD% ) 2.300 2.300 3.700 peak 2223 spectrum 1 weight 0.10000E+01 volume 0.40008E-02 ppm1 3.458 ppm2 6.570 CV 1 ASSI { 2227} ( segid " " and resid 61 and name HD2%) (( segid " " and resid 57 and name HE )) 2.400 2.400 3.600 peak 2227 spectrum 1 weight 0.10000E+01 volume 0.28938E-02 ppm1 0.822 ppm2 7.441 CV 1 OR { 2227} ( segid " " and resid 61 and name HD1%) (( segid " " and resid 57 and name HE )) ASSI { 2228} (( segid " " and resid 99 and name HD2 )) ( segid " " and resid 17 and name HD% ) 2.400 2.400 3.600 peak 2228 spectrum 1 weight 0.10000E+01 volume 0.31171E-02 ppm1 2.954 ppm2 7.037 CV 1 OR { 2228} (( segid " " and resid 99 and name HD3 )) ( segid " " and resid 17 and name HD% ) ASSI { 2230} (( segid " " and resid 102 and name HB3 )) ( segid " " and resid 18 and name HD% ) 2.500 2.500 3.500 peak 2230 spectrum 1 weight 0.10000E+01 volume 0.26704E-02 ppm1 2.825 ppm2 6.784 CV 1 ASSI { 2233} ( segid " " and resid 43 and name HG2%) (( segid " " and resid 42 and name HN )) 2.300 2.300 3.700 peak 2233 spectrum 1 weight 0.10000E+01 volume 0.38648E-02 ppm1 0.917 ppm2 7.289 CV 1 OR { 2233} ( segid " " and resid 43 and name HG1%) (( segid " " and resid 42 and name HN )) ASSI { 2234} ( segid " " and resid 84 and name HD1%) ( segid " " and resid 89 and name HD% ) 2.300 2.300 3.700 peak 2234 spectrum 1 weight 0.10000E+01 volume 0.39134E-02 ppm1 0.917 ppm2 7.260 CV 1 OR { 2234} ( segid " " and resid 84 and name HD2%) ( segid " " and resid 89 and name HD% ) ASSI { 2235} (( segid " " and resid 11 and name HG2 )) (( segid " " and resid 27 and name HE1 )) 2.500 0.800 0.800 peak 2235 spectrum 1 weight 0.10000E+01 volume 0.22820E-02 ppm1 2.304 ppm2 7.228 CV 1 ASSI { 2236} (( segid " " and resid 11 and name HB3 )) (( segid " " and resid 27 and name HE1 )) 2.500 2.500 3.500 peak 2236 spectrum 1 weight 0.10000E+01 volume 0.26704E-02 ppm1 2.454 ppm2 7.228 CV 1 ASSI { 2237} (( segid " " and resid 11 and name HB2 )) (( segid " " and resid 27 and name HE1 )) 2.500 2.500 3.500 peak 2237 spectrum 1 weight 0.10000E+01 volume 0.27869E-02 ppm1 2.516 ppm2 7.228 CV 1 ASSI { 2238} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 27 and name HE1 )) 2.300 2.300 3.700 peak 2238 spectrum 1 weight 0.10000E+01 volume 0.37580E-02 ppm1 0.882 ppm2 7.231 CV 1 ASSI { 2239} ( segid " " and resid 61 and name HD1%) (( segid " " and resid 62 and name HE )) 2.300 2.300 3.700 peak 2239 spectrum 1 weight 0.10000E+01 volume 0.42921E-02 ppm1 0.840 ppm2 7.234 CV 1 OR { 2239} ( segid " " and resid 61 and name HD2%) (( segid " " and resid 62 and name HE )) ASSI { 2242} ( segid " " and resid 61 and name HD2%) ( segid " " and resid 89 and name HD% ) 2.300 2.300 3.700 peak 2242 spectrum 1 weight 0.10000E+01 volume 0.38163E-02 ppm1 0.835 ppm2 7.288 CV 1 OR { 2242} ( segid " " and resid 61 and name HD1%) ( segid " " and resid 89 and name HD% ) ASSI { 2244} (( segid " " and resid 56 and name HB2 )) (( segid " " and resid 58 and name HN )) 2.300 2.300 3.700 peak 2244 spectrum 1 weight 0.10000E+01 volume 0.38842E-02 ppm1 3.416 ppm2 8.183 CV 1 ASSI { 2245} (( segid " " and resid 83 and name HA )) ( segid " " and resid 89 and name HD% ) 2.300 2.300 3.700 peak 2245 spectrum 1 weight 0.10000E+01 volume 0.45737E-02 ppm1 4.303 ppm2 7.255 CV 1 ASSI { 2246} (( segid " " and resid 91 and name HB3 )) (( segid " " and resid 90 and name HN )) 2.400 2.400 3.600 peak 2246 spectrum 1 weight 0.10000E+01 volume 0.35929E-02 ppm1 2.757 ppm2 8.511 CV 1 ASSI { 2249} (( segid " " and resid 31 and name HB2 )) (( segid " " and resid 31 and name HN )) 2.500 0.800 0.800 peak 2249 spectrum 1 weight 0.10000E+01 volume 0.27967E-02 ppm1 1.848 ppm2 6.906 CV 1 ASSI { 2250} (( segid " " and resid 31 and name HB3 )) (( segid " " and resid 31 and name HN )) 6.000 4.500 0.000 peak 2250 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.600 ppm2 6.908 CV 1 ASSI { 2251} (( segid " " and resid 100 and name HB2 )) ( segid " " and resid 20 and name HZ% ) 2.300 2.300 3.700 peak 2251 spectrum 1 weight 0.10000E+01 volume 0.36803E-02 ppm1 0.992 ppm2 6.929 CV 1 ASSI { 2253} (( segid " " and resid 58 and name HB2 )) (( segid " " and resid 59 and name HN )) 2.600 2.600 3.400 peak 2253 spectrum 1 weight 0.10000E+01 volume 0.21363E-02 ppm1 1.968 ppm2 8.857 CV 1 ASSI { 2254} (( segid " " and resid 27 and name HE1 )) (( segid " " and resid 10 and name HN )) 2.300 2.300 3.700 peak 2254 spectrum 1 weight 0.10000E+01 volume 0.45446E-02 ppm1 7.227 ppm2 7.843 CV 1 ASSI { 2255} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HN )) 2.400 0.700 0.700 peak 2255 spectrum 1 weight 0.10000E+01 volume 0.30394E-02 ppm1 3.518 ppm2 7.650 CV 1 ASSI { 2256} (( segid " " and resid 25 and name HA )) (( segid " " and resid 21 and name HN )) 2.400 2.400 3.600 peak 2256 spectrum 1 weight 0.10000E+01 volume 0.34181E-02 ppm1 5.787 ppm2 9.132 CV 1 ASSI { 2257} ( segid " " and resid 49 and name HD% ) (( segid " " and resid 52 and name HN )) 2.300 2.300 3.700 peak 2257 spectrum 1 weight 0.10000E+01 volume 0.41076E-02 ppm1 6.728 ppm2 7.844 CV 1 ASSI { 2261} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HB2 )) 2.600 0.800 0.800 peak 2261 spectrum 1 weight 0.10000E+01 volume 0.21072E-02 ppm1 5.021 ppm2 3.362 CV 1 ASSI { 2262} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HB3 )) 2.600 0.800 0.800 peak 2262 spectrum 1 weight 0.10000E+01 volume 0.21072E-02 ppm1 5.021 ppm2 3.103 CV 1 ASSI { 2264} (( segid " " and resid 12 and name HA )) (( segid " " and resid 5 and name HA )) 2.400 0.700 0.700 peak 2264 spectrum 1 weight 0.10000E+01 volume 0.28258E-02 ppm1 4.730 ppm2 4.227 CV 1 ASSI { 2266} (( segid " " and resid 12 and name HA )) (( segid " " and resid 5 and name HB )) 2.400 2.400 3.600 peak 2266 spectrum 1 weight 0.10000E+01 volume 0.29326E-02 ppm1 4.741 ppm2 3.641 CV 1 ASSI { 2267} (( segid " " and resid 12 and name HA )) ( segid " " and resid 5 and name HG2%) 2.400 0.700 0.700 peak 2267 spectrum 1 weight 0.10000E+01 volume 0.33113E-02 ppm1 4.734 ppm2 0.880 CV 1 ASSI { 2270} (( segid " " and resid 56 and name HA )) (( segid " " and resid 56 and name HB3 )) 2.400 0.700 0.700 peak 2270 spectrum 1 weight 0.10000E+01 volume 0.33307E-02 ppm1 4.921 ppm2 2.791 CV 1 ASSI { 2272} (( segid " " and resid 50 and name HG2 )) ( segid " " and resid 60 and name HE% ) 2.400 2.400 3.600 peak 2272 spectrum 1 weight 0.10000E+01 volume 0.32433E-02 ppm1 1.647 ppm2 6.575 CV 1 ASSI { 2273} (( segid " " and resid 57 and name HG2 )) ( segid " " and resid 60 and name HD% ) 2.500 2.500 3.500 peak 2273 spectrum 1 weight 0.10000E+01 volume 0.26607E-02 ppm1 1.640 ppm2 6.423 CV 1 OR { 2273} (( segid " " and resid 50 and name HG2 )) ( segid " " and resid 60 and name HD% ) ASSI { 2274} (( segid " " and resid 50 and name HB3 )) ( segid " " and resid 60 and name HD% ) 2.400 2.400 3.600 peak 2274 spectrum 1 weight 0.10000E+01 volume 0.34473E-02 ppm1 1.670 ppm2 6.576 CV 1 ASSI { 2276} (( segid " " and resid 101 and name HG3 )) ( segid " " and resid 17 and name HE% ) 2.400 0.700 0.700 peak 2276 spectrum 1 weight 0.10000E+01 volume 0.32433E-02 ppm1 1.989 ppm2 6.692 CV 1 ASSI { 2277} (( segid " " and resid 101 and name HG3 )) ( segid " " and resid 17 and name HD% ) 2.300 2.300 3.700 peak 2277 spectrum 1 weight 0.10000E+01 volume 0.37386E-02 ppm1 1.990 ppm2 7.035 CV 1 ASSI { 2282} (( segid " " and resid 91 and name HA )) (( segid " " and resid 57 and name HD3 )) 2.400 2.400 3.600 peak 2282 spectrum 1 weight 0.10000E+01 volume 0.31074E-02 ppm1 4.675 ppm2 3.181 CV 1 OR { 2282} (( segid " " and resid 91 and name HA )) (( segid " " and resid 57 and name HD2 )) ASSI { 2283} (( segid " " and resid 38 and name HA )) (( segid " " and resid 39 and name HG2 )) 2.500 2.500 3.500 peak 2283 spectrum 1 weight 0.10000E+01 volume 0.25927E-02 ppm1 4.547 ppm2 1.818 CV 1 OR { 2283} (( segid " " and resid 38 and name HA )) (( segid " " and resid 39 and name HG3 )) ASSI { 2284} (( segid " " and resid 79 and name HA )) (( segid " " and resid 80 and name HN )) 6.000 4.500 0.000 peak 2284 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.107 ppm2 8.409 CV 1 ASSI { 2285} (( segid " " and resid 56 and name HB2 )) ( segid " " and resid 40 and name HD2%) 2.400 2.400 3.600 peak 2285 spectrum 1 weight 0.10000E+01 volume 0.34376E-02 ppm1 3.428 ppm2 0.393 CV 1 OR { 2285} (( segid " " and resid 56 and name HB2 )) ( segid " " and resid 40 and name HD1%) ASSI { 2287} (( segid " " and resid 100 and name HA )) (( segid " " and resid 100 and name HB2 )) 2.400 0.700 0.700 peak 2287 spectrum 1 weight 0.10000E+01 volume 0.31171E-02 ppm1 4.589 ppm2 0.996 CV 1 ASSI { 2290} (( segid " " and resid 18 and name HB2 )) ( segid " " and resid 18 and name HD% ) 2.300 0.700 0.700 peak 2290 spectrum 1 weight 0.10000E+01 volume 0.42630E-02 ppm1 3.455 ppm2 6.781 CV 1 ASSI { 2293} (( segid " " and resid 102 and name HB2 )) ( segid " " and resid 18 and name HD% ) 2.200 2.200 3.800 peak 2293 spectrum 1 weight 0.10000E+01 volume 0.50689E-02 ppm1 3.221 ppm2 6.908 CV 1 ASSI { 2294} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HB2 )) 2.500 0.800 0.800 peak 2294 spectrum 1 weight 0.10000E+01 volume 0.25733E-02 ppm1 4.514 ppm2 3.508 CV 1 ASSI { 2295} (( segid " " and resid 46 and name HA )) (( segid " " and resid 46 and name HD3 )) 2.500 2.500 3.500 peak 2295 spectrum 1 weight 0.10000E+01 volume 0.27967E-02 ppm1 4.469 ppm2 3.218 CV 1 OR { 2295} (( segid " " and resid 46 and name HA )) (( segid " " and resid 46 and name HD2 )) ASSI { 2299} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HB2 )) 2.600 0.800 0.800 peak 2299 spectrum 1 weight 0.10000E+01 volume 0.20684E-02 ppm1 3.400 ppm2 2.580 CV 1 ASSI { 2300} (( segid " " and resid 54 and name HE2 )) (( segid " " and resid 54 and name HE3 )) 2.600 0.800 0.800 peak 2300 spectrum 1 weight 0.10000E+01 volume 0.20878E-02 ppm1 3.312 ppm2 2.965 CV 1 ASSI { 2301} (( segid " " and resid 4 and name HA )) (( segid " " and resid 4 and name HG )) 2.400 0.700 0.700 peak 2301 spectrum 1 weight 0.10000E+01 volume 0.30783E-02 ppm1 4.210 ppm2 1.089 CV 1 ASSI { 2302} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HG )) 2.500 0.800 0.800 peak 2302 spectrum 1 weight 0.10000E+01 volume 0.22237E-02 ppm1 4.668 ppm2 1.576 CV 1 ASSI { 2306} (( segid " " and resid 60 and name HB2 )) ( segid " " and resid 55 and name HD2%) 2.400 0.700 0.700 peak 2306 spectrum 1 weight 0.10000E+01 volume 0.28841E-02 ppm1 2.702 ppm2 0.939 CV 1 ASSI { 2307} (( segid " " and resid 110 and name HA1 )) (( segid " " and resid 111 and name HB )) 2.400 2.400 3.600 peak 2307 spectrum 1 weight 0.10000E+01 volume 0.28258E-02 ppm1 3.970 ppm2 1.847 CV 1 OR { 2307} (( segid " " and resid 110 and name HA2 )) (( segid " " and resid 111 and name HB )) OR { 2307} (( segid " " and resid 87 and name HA2 )) (( segid " " and resid 88 and name HB3 )) OR { 2307} (( segid " " and resid 87 and name HA1 )) (( segid " " and resid 88 and name HB3 )) ASSI { 2309} (( segid " " and resid 82 and name HD3 )) (( segid " " and resid 81 and name HG2 )) 2.400 2.400 3.600 peak 2309 spectrum 1 weight 0.10000E+01 volume 0.32919E-02 ppm1 3.741 ppm2 2.295 CV 1 OR { 2309} (( segid " " and resid 82 and name HD3 )) (( segid " " and resid 81 and name HG3 )) OR { 2309} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 6 and name HB3 )) ASSI { 2310} (( segid " " and resid 82 and name HD2 )) (( segid " " and resid 81 and name HG3 )) 2.400 2.400 3.600 peak 2310 spectrum 1 weight 0.10000E+01 volume 0.32628E-02 ppm1 3.815 ppm2 2.293 CV 1 ASSI { 2311} (( segid " " and resid 39 and name HD2 )) (( segid " " and resid 39 and name HD3 )) 2.600 0.800 0.800 peak 2311 spectrum 1 weight 0.10000E+01 volume 0.20587E-02 ppm1 3.187 ppm2 2.710 CV 1 ASSI { 2312} (( segid " " and resid 31 and name HB2 )) (( segid " " and resid 31 and name HB3 )) 2.500 0.800 0.800 peak 2312 spectrum 1 weight 0.10000E+01 volume 0.24179E-02 ppm1 1.837 ppm2 0.602 CV 1 ASSI { 2314} (( segid " " and resid 40 and name HG )) ( segid " " and resid 31 and name HD2%) 2.400 2.400 3.600 peak 2314 spectrum 1 weight 0.10000E+01 volume 0.33210E-02 ppm1 1.556 ppm2 0.223 CV 1 ASSI { 2315} (( segid " " and resid 40 and name HG )) ( segid " " and resid 47 and name HD1%) 2.500 2.500 3.500 peak 2315 spectrum 1 weight 0.10000E+01 volume 0.23208E-02 ppm1 1.557 ppm2 0.619 CV 1 OR { 2315} (( segid " " and resid 40 and name HG )) ( segid " " and resid 47 and name HD2%) ASSI { 2316} (( segid " " and resid 48 and name HB3 )) ( segid " " and resid 47 and name HD2%) 2.400 2.400 3.600 peak 2316 spectrum 1 weight 0.10000E+01 volume 0.29617E-02 ppm1 1.977 ppm2 0.623 CV 1 OR { 2316} (( segid " " and resid 48 and name HB3 )) ( segid " " and resid 47 and name HD1%) ASSI { 2318} (( segid " " and resid 95 and name HG2 )) ( segid " " and resid 22 and name HG2%) 2.300 2.300 3.700 peak 2318 spectrum 1 weight 0.10000E+01 volume 0.46320E-02 ppm1 1.981 ppm2 0.495 CV 1 ASSI { 2319} ( segid " " and resid 19 and name HD2%) ( segid " " and resid 31 and name HD1%) 2.600 0.800 0.800 peak 2319 spectrum 1 weight 0.10000E+01 volume 0.22043E-02 ppm1 0.992 ppm2 0.217 CV 1 OR { 2319} ( segid " " and resid 19 and name HD2%) ( segid " " and resid 31 and name HD2%) OR { 2319} ( segid " " and resid 19 and name HD1%) ( segid " " and resid 31 and name HD1%) ASSI { 2320} (( segid " " and resid 54 and name HD3 )) ( segid " " and resid 40 and name HD2%) 2.500 2.500 3.500 peak 2320 spectrum 1 weight 0.10000E+01 volume 0.27772E-02 ppm1 0.990 ppm2 0.393 CV 1 OR { 2320} (( segid " " and resid 42 and name HB2 )) ( segid " " and resid 40 and name HD2%) OR { 2320} ( segid " " and resid 19 and name HD2%) ( segid " " and resid 40 and name HD2%) OR { 2320} (( segid " " and resid 42 and name HB3 )) ( segid " " and resid 40 and name HD2%) ASSI { 2321} ( segid " " and resid 19 and name HD1%) ( segid " " and resid 97 and name HD1%) 2.400 2.400 3.600 peak 2321 spectrum 1 weight 0.10000E+01 volume 0.29812E-02 ppm1 0.990 ppm2 0.462 CV 1 OR { 2321} ( segid " " and resid 19 and name HD2%) ( segid " " and resid 97 and name HD1%) ASSI { 2323} (( segid " " and resid 47 and name HG )) ( segid " " and resid 40 and name HD1%) 2.500 2.500 3.500 peak 2323 spectrum 1 weight 0.10000E+01 volume 0.26413E-02 ppm1 1.337 ppm2 0.397 CV 1 OR { 2323} (( segid " " and resid 47 and name HG )) ( segid " " and resid 40 and name HD2%) ASSI { 2324} (( segid " " and resid 50 and name HE3 )) ( segid " " and resid 51 and name HD1%) 2.500 2.500 3.500 peak 2324 spectrum 1 weight 0.10000E+01 volume 0.27869E-02 ppm1 2.931 ppm2 0.930 CV 1 OR { 2324} (( segid " " and resid 50 and name HE2 )) ( segid " " and resid 51 and name HD1%) ASSI { 2326} (( segid " " and resid 99 and name HD2 )) (( segid " " and resid 19 and name HG )) 2.400 0.700 0.700 peak 2326 spectrum 1 weight 0.10000E+01 volume 0.34278E-02 ppm1 2.942 ppm2 0.856 CV 1 ASSI { 2327} (( segid " " and resid 28 and name HB3 )) ( segid " " and resid 19 and name HD2%) 2.500 2.500 3.500 peak 2327 spectrum 1 weight 0.10000E+01 volume 0.23208E-02 ppm1 2.134 ppm2 0.993 CV 1 ASSI { 2329} (( segid " " and resid 53 and name HB2 )) ( segid " " and resid 55 and name HD1%) 2.500 2.500 3.500 peak 2329 spectrum 1 weight 0.10000E+01 volume 0.25248E-02 ppm1 1.945 ppm2 0.982 CV 1 OR { 2329} (( segid " " and resid 53 and name HB3 )) ( segid " " and resid 55 and name HD1%) ASSI { 2330} (( segid " " and resid 57 and name HB2 )) ( segid " " and resid 61 and name HD2%) 2.500 2.500 3.500 peak 2330 spectrum 1 weight 0.10000E+01 volume 0.26510E-02 ppm1 1.950 ppm2 0.825 CV 1 OR { 2330} (( segid " " and resid 57 and name HB2 )) ( segid " " and resid 61 and name HD1%) OR { 2330} (( segid " " and resid 58 and name HB2 )) ( segid " " and resid 61 and name HD1%) OR { 2330} (( segid " " and resid 58 and name HB2 )) ( segid " " and resid 61 and name HD2%) ASSI { 2331} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 19 and name HG )) 2.400 2.400 3.600 peak 2331 spectrum 1 weight 0.10000E+01 volume 0.34764E-02 ppm1 2.134 ppm2 0.852 CV 1 ASSI { 2332} (( segid " " and resid 10 and name HA )) (( segid " " and resid 9 and name HN )) 2.400 2.400 3.600 peak 2332 spectrum 1 weight 0.10000E+01 volume 0.33113E-02 ppm1 4.107 ppm2 7.995 CV 1 ASSI { 2333} (( segid " " and resid 78 and name HA )) (( segid " " and resid 79 and name HN )) 2.500 0.800 0.800 peak 2333 spectrum 1 weight 0.10000E+01 volume 0.24374E-02 ppm1 4.132 ppm2 8.234 CV 1 ASSI { 2334} (( segid " " and resid 4 and name HA )) (( segid " " and resid 5 and name HN )) 2.600 0.800 0.800 peak 2334 spectrum 1 weight 0.10000E+01 volume 0.19810E-02 ppm1 4.212 ppm2 8.148 CV 1 ASSI { 2335} (( segid " " and resid 80 and name HA2 )) (( segid " " and resid 81 and name HN )) 2.600 0.800 0.800 peak 2335 spectrum 1 weight 0.10000E+01 volume 0.21752E-02 ppm1 3.974 ppm2 8.167 CV 1 OR { 2335} (( segid " " and resid 80 and name HA1 )) (( segid " " and resid 81 and name HN )) ASSI { 2336} (( segid " " and resid 99 and name HA )) (( segid " " and resid 19 and name HB3 )) 2.300 2.300 3.700 peak 2336 spectrum 1 weight 0.10000E+01 volume 0.36512E-02 ppm1 4.833 ppm2 1.310 CV 1 ASSI { 2337} (( segid " " and resid 99 and name HA )) (( segid " " and resid 19 and name HG )) 2.500 0.800 0.800 peak 2337 spectrum 1 weight 0.10000E+01 volume 0.27675E-02 ppm1 4.831 ppm2 0.855 CV 1 ASSI { 2338} (( segid " " and resid 99 and name HA )) (( segid " " and resid 99 and name HG3 )) 2.500 0.800 0.800 peak 2338 spectrum 1 weight 0.10000E+01 volume 0.25830E-02 ppm1 4.833 ppm2 1.455 CV 1 ASSI { 2341} (( segid " " and resid 2 and name HA )) (( segid " " and resid 3 and name HB3 )) 2.400 2.400 3.600 peak 2341 spectrum 1 weight 0.10000E+01 volume 0.28161E-02 ppm1 4.460 ppm2 1.446 CV 1 ASSI { 2342} (( segid " " and resid 46 and name HA )) (( segid " " and resid 46 and name HG2 )) 2.500 2.500 3.500 peak 2342 spectrum 1 weight 0.10000E+01 volume 0.25442E-02 ppm1 4.465 ppm2 1.501 CV 1 ASSI { 2343} (( segid " " and resid 50 and name HA )) (( segid " " and resid 50 and name HB2 )) 2.500 0.800 0.800 peak 2343 spectrum 1 weight 0.10000E+01 volume 0.25442E-02 ppm1 4.460 ppm2 1.876 CV 1 ASSI { 2344} (( segid " " and resid 46 and name HA )) (( segid " " and resid 45 and name HG2 )) 2.400 2.400 3.600 peak 2344 spectrum 1 weight 0.10000E+01 volume 0.28258E-02 ppm1 4.460 ppm2 1.764 CV 1 OR { 2344} (( segid " " and resid 46 and name HA )) (( segid " " and resid 45 and name HG3 )) ASSI { 2345} (( segid " " and resid 46 and name HA )) (( segid " " and resid 46 and name HB3 )) 2.500 0.800 0.800 peak 2345 spectrum 1 weight 0.10000E+01 volume 0.26219E-02 ppm1 4.464 ppm2 1.606 CV 1 OR { 2345} (( segid " " and resid 46 and name HA )) (( segid " " and resid 46 and name HB2 )) ASSI { 2346} (( segid " " and resid 8 and name HA1 )) (( segid " " and resid 26 and name HH2 )) 2.200 2.200 3.800 peak 2346 spectrum 1 weight 0.10000E+01 volume 0.47097E-02 ppm1 4.542 ppm2 7.103 CV 1 ASSI { 2347} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HG2 )) 2.500 0.800 0.800 peak 2347 spectrum 1 weight 0.10000E+01 volume 0.27967E-02 ppm1 4.110 ppm2 2.282 CV 1 ASSI { 2351} (( segid " " and resid 31 and name HG )) ( segid " " and resid 40 and name HD1%) 2.500 2.500 3.500 peak 2351 spectrum 1 weight 0.10000E+01 volume 0.22529E-02 ppm1 0.888 ppm2 0.394 CV 1 OR { 2351} (( segid " " and resid 31 and name HG )) ( segid " " and resid 40 and name HD2%) ASSI { 2352} ( segid " " and resid 100 and name HD2%) (( segid " " and resid 100 and name HB3 )) 2.500 0.800 0.800 peak 2352 spectrum 1 weight 0.10000E+01 volume 0.22723E-02 ppm1 0.888 ppm2 0.328 CV 1 ASSI { 2353} (( segid " " and resid 4 and name HB3 )) ( segid " " and resid 13 and name HD1%) 2.400 0.700 0.700 peak 2353 spectrum 1 weight 0.10000E+01 volume 0.31948E-02 ppm1 0.803 ppm2 0.174 CV 1 ASSI { 2355} (( segid " " and resid 96 and name HB3 )) ( segid " " and resid 47 and name HD2%) 2.500 2.500 3.500 peak 2355 spectrum 1 weight 0.10000E+01 volume 0.23791E-02 ppm1 1.459 ppm2 0.618 CV 1 OR { 2355} (( segid " " and resid 96 and name HB3 )) ( segid " " and resid 47 and name HD1%) ASSI { 2356} (( segid " " and resid 4 and name HB2 )) (( segid " " and resid 4 and name HB3 )) 2.500 0.800 0.800 peak 2356 spectrum 1 weight 0.10000E+01 volume 0.23305E-02 ppm1 1.213 ppm2 0.796 CV 1 ASSI { 2358} ( segid " " and resid 98 and name HG2%) ( segid " " and resid 100 and name HD1%) 2.500 0.800 0.800 peak 2358 spectrum 1 weight 0.10000E+01 volume 0.23791E-02 ppm1 1.210 ppm2 0.869 CV 1 ASSI { 2360} ( segid " " and resid 19 and name HD1%) ( segid " " and resid 97 and name HG2%) 2.500 0.800 0.800 peak 2360 spectrum 1 weight 0.10000E+01 volume 0.27287E-02 ppm1 0.995 ppm2 0.698 CV 1 ASSI { 2361} ( segid " " and resid 19 and name HD2%) ( segid " " and resid 40 and name HD1%) 2.300 2.300 3.700 peak 2361 spectrum 1 weight 0.10000E+01 volume 0.39716E-02 ppm1 0.995 ppm2 0.746 CV 1 OR { 2361} (( segid " " and resid 54 and name HD3 )) ( segid " " and resid 40 and name HD1%) OR { 2361} (( segid " " and resid 42 and name HB2 )) ( segid " " and resid 40 and name HD1%) ASSI { 2362} (( segid " " and resid 31 and name HB2 )) ( segid " " and resid 47 and name HD1%) 2.400 2.400 3.600 peak 2362 spectrum 1 weight 0.10000E+01 volume 0.31462E-02 ppm1 1.846 ppm2 0.459 CV 1 OR { 2362} (( segid " " and resid 31 and name HB2 )) ( segid " " and resid 47 and name HD2%) ASSI { 2363} (( segid " " and resid 31 and name HB2 )) ( segid " " and resid 40 and name HD1%) 2.300 2.300 3.700 peak 2363 spectrum 1 weight 0.10000E+01 volume 0.37095E-02 ppm1 1.848 ppm2 0.394 CV 1 ASSI { 2367} ( segid " " and resid 47 and name HD2%) (( segid " " and resid 47 and name HN )) 2.300 2.300 3.700 peak 2367 spectrum 1 weight 0.10000E+01 volume 0.36900E-02 ppm1 0.619 ppm2 8.848 CV 1 OR { 2367} ( segid " " and resid 47 and name HD1%) (( segid " " and resid 47 and name HN )) ASSI { 2368} ( segid " " and resid 22 and name HD1%) (( segid " " and resid 54 and name HN )) 2.300 2.300 3.700 peak 2368 spectrum 1 weight 0.10000E+01 volume 0.42338E-02 ppm1 0.616 ppm2 8.820 CV 1 OR { 2368} ( segid " " and resid 47 and name HD1%) (( segid " " and resid 54 and name HN )) ASSI { 2371} (( segid " " and resid 61 and name HG )) (( segid " " and resid 61 and name HN )) 2.400 2.400 3.600 peak 2371 spectrum 1 weight 0.10000E+01 volume 0.29617E-02 ppm1 0.733 ppm2 8.234 CV 1 ASSI { 2373} ( segid " " and resid 13 and name HG2%) (( segid " " and resid 27 and name HN )) 2.300 2.300 3.700 peak 2373 spectrum 1 weight 0.10000E+01 volume 0.45154E-02 ppm1 0.477 ppm2 9.168 CV 1 ASSI { 2376} (( segid " " and resid 31 and name HB3 )) (( segid " " and resid 26 and name HE3 )) 2.300 2.300 3.700 peak 2376 spectrum 1 weight 0.10000E+01 volume 0.43795E-02 ppm1 0.605 ppm2 7.202 CV 1 ASSI { 2380} ( segid " " and resid 96 and name HD2%) (( segid " " and resid 96 and name HN )) 2.400 0.700 0.700 peak 2380 spectrum 1 weight 0.10000E+01 volume 0.30297E-02 ppm1 0.915 ppm2 8.361 CV 1 OR { 2380} ( segid " " and resid 96 and name HD1%) (( segid " " and resid 96 and name HN )) ASSI { 2381} ( segid " " and resid 76 and name HG1%) (( segid " " and resid 75 and name HN )) 2.400 2.400 3.600 peak 2381 spectrum 1 weight 0.10000E+01 volume 0.29715E-02 ppm1 0.914 ppm2 8.298 CV 1 OR { 2381} ( segid " " and resid 76 and name HG2%) (( segid " " and resid 75 and name HN )) ASSI { 2382} (( segid " " and resid 4 and name HB3 )) (( segid " " and resid 5 and name HN )) 2.400 2.400 3.600 peak 2382 spectrum 1 weight 0.10000E+01 volume 0.28646E-02 ppm1 0.800 ppm2 8.152 CV 1 ASSI { 2383} (( segid " " and resid 4 and name HB2 )) (( segid " " and resid 5 and name HN )) 2.400 2.400 3.600 peak 2383 spectrum 1 weight 0.10000E+01 volume 0.31657E-02 ppm1 1.219 ppm2 8.147 CV 1 ASSI { 2384} ( segid " " and resid 108 and name HB% ) (( segid " " and resid 109 and name HN )) 2.500 0.800 0.800 peak 2384 spectrum 1 weight 0.10000E+01 volume 0.25733E-02 ppm1 1.385 ppm2 8.174 CV 1 ASSI { 2385} ( segid " " and resid 3 and name HD2%) (( segid " " and resid 3 and name HN )) 2.500 0.800 0.800 peak 2385 spectrum 1 weight 0.10000E+01 volume 0.27190E-02 ppm1 0.814 ppm2 8.307 CV 1 OR { 2385} ( segid " " and resid 3 and name HD1%) (( segid " " and resid 3 and name HN )) ASSI { 2387} (( segid " " and resid 19 and name HG )) (( segid " " and resid 98 and name HN )) 2.300 2.300 3.700 peak 2387 spectrum 1 weight 0.10000E+01 volume 0.39911E-02 ppm1 0.867 ppm2 8.894 CV 1 ASSI { 2388} ( segid " " and resid 35 and name HD2%) (( segid " " and resid 59 and name HN )) 2.300 2.300 3.700 peak 2388 spectrum 1 weight 0.10000E+01 volume 0.40105E-02 ppm1 0.974 ppm2 8.872 CV 1 ASSI { 2390} ( segid " " and resid 79 and name HG2%) (( segid " " and resid 79 and name HN )) 2.600 0.800 0.800 peak 2390 spectrum 1 weight 0.10000E+01 volume 0.20684E-02 ppm1 0.924 ppm2 8.235 CV 1 ASSI { 2391} ( segid " " and resid 61 and name HD2%) (( segid " " and resid 61 and name HN )) 2.500 0.800 0.800 peak 2391 spectrum 1 weight 0.10000E+01 volume 0.24374E-02 ppm1 0.839 ppm2 8.233 CV 1 OR { 2391} ( segid " " and resid 61 and name HD1%) (( segid " " and resid 61 and name HN )) ASSI { 2394} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HN )) 2.300 2.300 3.700 peak 2394 spectrum 1 weight 0.10000E+01 volume 0.42727E-02 ppm1 1.153 ppm2 9.320 CV 1 ASSI { 2398} (( segid " " and resid 61 and name HB3 )) (( segid " " and resid 60 and name HN )) 2.600 2.600 3.400 peak 2398 spectrum 1 weight 0.10000E+01 volume 0.20587E-02 ppm1 1.811 ppm2 8.841 CV 1 OR { 2398} (( segid " " and resid 62 and name HB3 )) (( segid " " and resid 60 and name HN )) ASSI { 2402} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 27 and name HN )) 2.200 2.200 3.800 peak 2402 spectrum 1 weight 0.10000E+01 volume 0.51272E-02 ppm1 2.278 ppm2 9.162 CV 1 ASSI { 2403} (( segid " " and resid 53 and name HG3 )) (( segid " " and resid 54 and name HN )) 2.500 2.500 3.500 peak 2403 spectrum 1 weight 0.10000E+01 volume 0.26122E-02 ppm1 1.663 ppm2 8.816 CV 1 ASSI { 2404} (( segid " " and resid 70 and name HB2 )) (( segid " " and resid 71 and name HN )) 2.400 0.700 0.700 peak 2404 spectrum 1 weight 0.10000E+01 volume 0.30686E-02 ppm1 2.093 ppm2 8.520 CV 1 ASSI { 2405} (( segid " " and resid 85 and name HB3 )) (( segid " " and resid 86 and name HN )) 2.300 2.300 3.700 peak 2405 spectrum 1 weight 0.10000E+01 volume 0.41853E-02 ppm1 2.005 ppm2 8.473 CV 1 ASSI { 2412} (( segid " " and resid 59 and name HB2 )) (( segid " " and resid 56 and name HN )) 2.300 2.300 3.700 peak 2412 spectrum 1 weight 0.10000E+01 volume 0.38940E-02 ppm1 3.102 ppm2 8.746 CV 1 ASSI { 2414} (( segid " " and resid 65 and name HA2 )) (( segid " " and resid 63 and name HN )) 2.400 2.400 3.600 peak 2414 spectrum 1 weight 0.10000E+01 volume 0.35541E-02 ppm1 3.170 ppm2 7.484 CV 1 ASSI { 2415} (( segid " " and resid 62 and name HD3 )) (( segid " " and resid 64 and name HN )) 2.300 2.300 3.700 peak 2415 spectrum 1 weight 0.10000E+01 volume 0.37871E-02 ppm1 3.203 ppm2 7.652 CV 1 OR { 2415} (( segid " " and resid 62 and name HD2 )) (( segid " " and resid 64 and name HN )) OR { 2415} (( segid " " and resid 39 and name HD2 )) (( segid " " and resid 30 and name HN )) ASSI { 2419} (( segid " " and resid 68 and name HA2 )) (( segid " " and resid 62 and name HE )) 2.200 2.200 3.800 peak 2419 spectrum 1 weight 0.10000E+01 volume 0.56807E-02 ppm1 3.949 ppm2 7.232 CV 1 OR { 2419} (( segid " " and resid 68 and name HA1 )) (( segid " " and resid 62 and name HE )) ASSI { 2425} (( segid " " and resid 43 and name HA )) (( segid " " and resid 44 and name HN )) 2.600 0.800 0.800 peak 2425 spectrum 1 weight 0.10000E+01 volume 0.21363E-02 ppm1 4.507 ppm2 8.433 CV 1 ASSI { 2426} (( segid " " and resid 84 and name HA )) (( segid " " and resid 85 and name HN )) 2.500 0.800 0.800 peak 2426 spectrum 1 weight 0.10000E+01 volume 0.22820E-02 ppm1 4.382 ppm2 8.367 CV 1 ASSI { 2429} (( segid " " and resid 10 and name HA )) (( segid " " and resid 11 and name HN )) 2.400 0.700 0.700 peak 2429 spectrum 1 weight 0.10000E+01 volume 0.30200E-02 ppm1 4.112 ppm2 8.287 CV 1 ASSI { 2431} (( segid " " and resid 96 and name HA )) (( segid " " and resid 97 and name HN )) 2.500 0.800 0.800 peak 2431 spectrum 1 weight 0.10000E+01 volume 0.27481E-02 ppm1 4.323 ppm2 8.257 CV 1 ASSI { 2432} (( segid " " and resid 33 and name HA )) (( segid " " and resid 36 and name HN )) 2.500 2.500 3.500 peak 2432 spectrum 1 weight 0.10000E+01 volume 0.23791E-02 ppm1 4.205 ppm2 8.254 CV 1 OR { 2432} (( segid " " and resid 111 and name HA )) (( segid " " and resid 113 and name HN )) ASSI { 2435} (( segid " " and resid 20 and name HA )) (( segid " " and resid 26 and name HN )) 2.300 2.300 3.700 peak 2435 spectrum 1 weight 0.10000E+01 volume 0.37095E-02 ppm1 5.562 ppm2 9.352 CV 1 ASSI { 2436} (( segid " " and resid 31 and name HN )) (( segid " " and resid 30 and name HN )) 2.600 0.800 0.800 peak 2436 spectrum 1 weight 0.10000E+01 volume 0.20295E-02 ppm1 6.912 ppm2 7.643 CV 1 ASSI { 2437} (( segid " " and resid 26 and name HE3 )) (( segid " " and resid 9 and name HN )) 2.300 2.300 3.700 peak 2437 spectrum 1 weight 0.10000E+01 volume 0.40105E-02 ppm1 7.214 ppm2 7.991 CV 1 ASSI { 2438} (( segid " " and resid 87 and name HN )) (( segid " " and resid 88 and name HN )) 2.500 0.800 0.800 peak 2438 spectrum 1 weight 0.10000E+01 volume 0.22237E-02 ppm1 8.264 ppm2 8.438 CV 1 OR { 2438} (( segid " " and resid 113 and name HN )) (( segid " " and resid 112 and name HN )) ASSI { 2439} (( segid " " and resid 81 and name HN )) (( segid " " and resid 80 and name HN )) 2.600 0.800 0.800 peak 2439 spectrum 1 weight 0.10000E+01 volume 0.20975E-02 ppm1 8.158 ppm2 8.410 CV 1 ASSI { 2440} (( segid " " and resid 76 and name HN )) (( segid " " and resid 77 and name HN )) 2.400 2.400 3.600 peak 2440 spectrum 1 weight 0.10000E+01 volume 0.31560E-02 ppm1 8.033 ppm2 8.409 CV 1 ASSI { 2441} (( segid " " and resid 76 and name HN )) (( segid " " and resid 75 and name HN )) 2.500 2.500 3.500 peak 2441 spectrum 1 weight 0.10000E+01 volume 0.26219E-02 ppm1 8.029 ppm2 8.301 CV 1 ASSI { 2442} (( segid " " and resid 107 and name HN )) (( segid " " and resid 113 and name HN )) 2.400 2.400 3.600 peak 2442 spectrum 1 weight 0.10000E+01 volume 0.28355E-02 ppm1 8.025 ppm2 8.274 CV 1 ASSI { 2443} (( segid " " and resid 107 and name HN )) (( segid " " and resid 108 and name HN )) 2.500 0.800 0.800 peak 2443 spectrum 1 weight 0.10000E+01 volume 0.25733E-02 ppm1 8.029 ppm2 8.220 CV 1 ASSI { 2444} (( segid " " and resid 74 and name HN )) (( segid " " and resid 75 and name HN )) 2.500 2.500 3.500 peak 2444 spectrum 1 weight 0.10000E+01 volume 0.27869E-02 ppm1 8.165 ppm2 8.300 CV 1 ASSI { 2445} (( segid " " and resid 84 and name HN )) (( segid " " and resid 85 and name HN )) 2.500 2.500 3.500 peak 2445 spectrum 1 weight 0.10000E+01 volume 0.26122E-02 ppm1 8.213 ppm2 8.368 CV 1 ASSI { 2446} (( segid " " and resid 109 and name HN )) (( segid " " and resid 110 and name HN )) 2.500 0.800 0.800 peak 2446 spectrum 1 weight 0.10000E+01 volume 0.25927E-02 ppm1 8.167 ppm2 8.335 CV 1 ASSI { 2448} (( segid " " and resid 10 and name HN )) (( segid " " and resid 11 and name HN )) 2.400 0.700 0.700 peak 2448 spectrum 1 weight 0.10000E+01 volume 0.31754E-02 ppm1 7.853 ppm2 8.298 CV 1 ASSI { 2449} (( segid " " and resid 114 and name HN )) (( segid " " and resid 113 and name HN )) 2.400 2.400 3.600 peak 2449 spectrum 1 weight 0.10000E+01 volume 0.29617E-02 ppm1 7.872 ppm2 8.275 CV 1 ASSI { 2451} (( segid " " and resid 37 and name HN )) (( segid " " and resid 36 and name HN )) 2.400 0.700 0.700 peak 2451 spectrum 1 weight 0.10000E+01 volume 0.28355E-02 ppm1 8.026 ppm2 8.235 CV 1 ASSI { 2452} (( segid " " and resid 61 and name HN )) (( segid " " and resid 59 and name HN )) 2.400 2.400 3.600 peak 2452 spectrum 1 weight 0.10000E+01 volume 0.32919E-02 ppm1 8.239 ppm2 8.866 CV 1 OR { 2452} (( segid " " and resid 36 and name HN )) (( segid " " and resid 38 and name HN )) OR { 2452} (( segid " " and resid 40 and name HN )) (( segid " " and resid 38 and name HN )) ASSI { 2453} (( segid " " and resid 58 and name HN )) (( segid " " and resid 59 and name HN )) 2.400 0.700 0.700 peak 2453 spectrum 1 weight 0.10000E+01 volume 0.34764E-02 ppm1 8.190 ppm2 8.861 CV 1 ASSI { 2454} (( segid " " and resid 33 and name HN )) (( segid " " and resid 38 and name HN )) 2.400 2.400 3.600 peak 2454 spectrum 1 weight 0.10000E+01 volume 0.29909E-02 ppm1 8.608 ppm2 8.876 CV 1 ASSI { 2455} (( segid " " and resid 11 and name HN )) (( segid " " and resid 12 and name HN )) 2.400 0.700 0.700 peak 2455 spectrum 1 weight 0.10000E+01 volume 0.30103E-02 ppm1 8.295 ppm2 8.646 CV 1 ASSI { 2456} (( segid " " and resid 37 and name HN )) (( segid " " and resid 33 and name HN )) 2.300 2.300 3.700 peak 2456 spectrum 1 weight 0.10000E+01 volume 0.43018E-02 ppm1 8.035 ppm2 8.607 CV 1 ASSI { 2457} (( segid " " and resid 94 and name HN )) (( segid " " and resid 92 and name HN )) 2.200 2.200 3.800 peak 2457 spectrum 1 weight 0.10000E+01 volume 0.49233E-02 ppm1 7.568 ppm2 9.001 CV 1 ASSI { 2460} (( segid " " and resid 87 and name HN )) (( segid " " and resid 73 and name HN )) 2.500 0.800 0.800 peak 2460 spectrum 1 weight 0.10000E+01 volume 0.26316E-02 ppm1 8.270 ppm2 8.585 CV 1 ASSI { 2461} (( segid " " and resid 89 and name HN )) (( segid " " and resid 73 and name HN )) 2.400 2.400 3.600 peak 2461 spectrum 1 weight 0.10000E+01 volume 0.28452E-02 ppm1 8.384 ppm2 8.587 CV 1 ASSI { 2463} (( segid " " and resid 36 and name HN )) (( segid " " and resid 56 and name HN )) 2.400 2.400 3.600 peak 2463 spectrum 1 weight 0.10000E+01 volume 0.34181E-02 ppm1 8.248 ppm2 8.734 CV 1 OR { 2463} (( segid " " and resid 97 and name HN )) (( segid " " and resid 95 and name HN )) ASSI { 2464} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HN )) 2.400 2.400 3.600 peak 2464 spectrum 1 weight 0.10000E+01 volume 0.33210E-02 ppm1 8.194 ppm2 8.648 CV 1 ASSI { 2466} (( segid " " and resid 98 and name HN )) (( segid " " and resid 20 and name HN )) 2.400 2.400 3.600 peak 2466 spectrum 1 weight 0.10000E+01 volume 0.33016E-02 ppm1 8.887 ppm2 9.315 CV 1 ASSI { 2467} (( segid " " and resid 59 and name HA )) (( segid " " and resid 62 and name HB2 )) 2.500 2.500 3.500 peak 2467 spectrum 1 weight 0.10000E+01 volume 0.22140E-02 ppm1 4.672 ppm2 1.977 CV 1 ASSI { 2469} (( segid " " and resid 96 and name HA )) (( segid " " and resid 96 and name HB2 )) 2.500 0.800 0.800 peak 2469 spectrum 1 weight 0.10000E+01 volume 0.22626E-02 ppm1 4.336 ppm2 1.574 CV 1 ASSI { 2471} (( segid " " and resid 75 and name HA )) (( segid " " and resid 76 and name HB )) 2.400 2.400 3.600 peak 2471 spectrum 1 weight 0.10000E+01 volume 0.28549E-02 ppm1 4.639 ppm2 2.073 CV 1 ASSI { 2473} (( segid " " and resid 59 and name HA )) (( segid " " and resid 60 and name HB3 )) 2.400 2.400 3.600 peak 2473 spectrum 1 weight 0.10000E+01 volume 0.34473E-02 ppm1 4.666 ppm2 2.712 CV 1 OR { 2473} (( segid " " and resid 59 and name HA )) (( segid " " and resid 60 and name HB2 )) ASSI { 2476} (( segid " " and resid 58 and name HA )) (( segid " " and resid 61 and name HB2 )) 2.400 0.700 0.700 peak 2476 spectrum 1 weight 0.10000E+01 volume 0.36026E-02 ppm1 3.902 ppm2 1.347 CV 1 ASSI { 2477} (( segid " " and resid 60 and name HA )) ( segid " " and resid 63 and name HD1%) 2.400 2.400 3.600 peak 2477 spectrum 1 weight 0.10000E+01 volume 0.28646E-02 ppm1 4.012 ppm2 0.821 CV 1 OR { 2477} (( segid " " and resid 60 and name HA )) ( segid " " and resid 61 and name HD2%) OR { 2477} (( segid " " and resid 60 and name HA )) ( segid " " and resid 61 and name HD1%) ASSI { 2478} (( segid " " and resid 28 and name HA )) (( segid " " and resid 19 and name HG )) 2.400 2.400 3.600 peak 2478 spectrum 1 weight 0.10000E+01 volume 0.28258E-02 ppm1 3.983 ppm2 0.858 CV 1 ASSI { 2480} (( segid " " and resid 58 and name HA )) (( segid " " and resid 57 and name HG3 )) 2.400 2.400 3.600 peak 2480 spectrum 1 weight 0.10000E+01 volume 0.31171E-02 ppm1 3.907 ppm2 1.408 CV 1 ASSI { 2483} (( segid " " and resid 66 and name HB2 )) (( segid " " and resid 61 and name HG )) 2.400 2.400 3.600 peak 2483 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 3.985 ppm2 0.711 CV 1 OR { 2483} (( segid " " and resid 28 and name HA )) ( segid " " and resid 97 and name HG2%) OR { 2483} (( segid " " and resid 67 and name HA2 )) (( segid " " and resid 61 and name HG )) OR { 2483} (( segid " " and resid 67 and name HA1 )) (( segid " " and resid 61 and name HG )) ASSI { 2485} (( segid " " and resid 96 and name HA )) ( segid " " and resid 96 and name HD2%) 2.400 2.400 3.600 peak 2485 spectrum 1 weight 0.10000E+01 volume 0.29035E-02 ppm1 4.331 ppm2 0.816 CV 1 OR { 2485} (( segid " " and resid 96 and name HA )) ( segid " " and resid 96 and name HD1%) ASSI { 2490} (( segid " " and resid 45 and name HD2 )) (( segid " " and resid 46 and name HG3 )) 2.600 0.800 0.800 peak 2490 spectrum 1 weight 0.10000E+01 volume 0.21266E-02 ppm1 3.021 ppm2 1.484 CV 1 OR { 2490} (( segid " " and resid 45 and name HD3 )) (( segid " " and resid 46 and name HG3 )) OR { 2490} (( segid " " and resid 45 and name HD3 )) (( segid " " and resid 46 and name HG2 )) ASSI { 2491} (( segid " " and resid 65 and name HA2 )) ( segid " " and resid 61 and name HD1%) 2.500 0.800 0.800 peak 2491 spectrum 1 weight 0.10000E+01 volume 0.26024E-02 ppm1 3.171 ppm2 0.829 CV 1 OR { 2491} (( segid " " and resid 65 and name HA2 )) ( segid " " and resid 61 and name HD2%) ASSI { 2492} (( segid " " and resid 19 and name HB2 )) ( segid " " and resid 19 and name HD1%) 2.500 0.800 0.800 peak 2492 spectrum 1 weight 0.10000E+01 volume 0.23014E-02 ppm1 1.852 ppm2 0.991 CV 1 OR { 2492} (( segid " " and resid 19 and name HB2 )) ( segid " " and resid 19 and name HD2%) ASSI { 2493} (( segid " " and resid 50 and name HB2 )) ( segid " " and resid 55 and name HD2%) 2.400 2.400 3.600 peak 2493 spectrum 1 weight 0.10000E+01 volume 0.29812E-02 ppm1 1.885 ppm2 0.953 CV 1 ASSI { 2494} (( segid " " and resid 101 and name HG2 )) (( segid " " and resid 100 and name HG )) 2.500 0.800 0.800 peak 2494 spectrum 1 weight 0.10000E+01 volume 0.22723E-02 ppm1 1.970 ppm2 1.322 CV 1 OR { 2494} (( segid " " and resid 101 and name HG3 )) (( segid " " and resid 100 and name HG )) ASSI { 2495} (( segid " " and resid 99 and name HG3 )) ( segid " " and resid 19 and name HD2%) 2.500 2.500 3.500 peak 2495 spectrum 1 weight 0.10000E+01 volume 0.23597E-02 ppm1 1.438 ppm2 0.985 CV 1 OR { 2495} (( segid " " and resid 99 and name HG2 )) ( segid " " and resid 19 and name HD2%) ASSI { 2497} (( segid " " and resid 96 and name HB2 )) ( segid " " and resid 96 and name HD2%) 2.700 0.900 0.900 peak 2497 spectrum 1 weight 0.10000E+01 volume 0.17382E-02 ppm1 1.588 ppm2 0.819 CV 1 ASSI { 2498} (( segid " " and resid 22 and name HG12)) ( segid " " and resid 22 and name HG2%) 2.600 0.800 0.800 peak 2498 spectrum 1 weight 0.10000E+01 volume 0.22043E-02 ppm1 1.717 ppm2 0.510 CV 1 ASSI { 2500} (( segid " " and resid 51 and name HB3 )) ( segid " " and resid 51 and name HD1%) 2.600 0.800 0.800 peak 2500 spectrum 1 weight 0.10000E+01 volume 0.20781E-02 ppm1 1.675 ppm2 0.930 CV 1 OR { 2500} (( segid " " and resid 51 and name HB3 )) ( segid " " and resid 51 and name HD2%) ASSI { 2501} (( segid " " and resid 51 and name HB2 )) ( segid " " and resid 51 and name HD2%) 2.600 0.800 0.800 peak 2501 spectrum 1 weight 0.10000E+01 volume 0.20489E-02 ppm1 1.797 ppm2 0.931 CV 1 OR { 2501} (( segid " " and resid 51 and name HB2 )) ( segid " " and resid 51 and name HD1%) ASSI { 2502} (( segid " " and resid 81 and name HB3 )) ( segid " " and resid 79 and name HG1%) 2.400 2.400 3.600 peak 2502 spectrum 1 weight 0.10000E+01 volume 0.28258E-02 ppm1 1.904 ppm2 0.934 CV 1 OR { 2502} (( segid " " and resid 54 and name HG2 )) ( segid " " and resid 55 and name HD2%) OR { 2502} (( segid " " and resid 81 and name HB3 )) ( segid " " and resid 79 and name HG2%) ASSI { 2503} (( segid " " and resid 53 and name HG2 )) ( segid " " and resid 55 and name HD2%) 2.400 2.400 3.600 peak 2503 spectrum 1 weight 0.10000E+01 volume 0.28355E-02 ppm1 1.721 ppm2 0.958 CV 1 OR { 2503} (( segid " " and resid 53 and name HG2 )) ( segid " " and resid 55 and name HD1%) ASSI { 2508} (( segid " " and resid 22 and name HG12)) ( segid " " and resid 47 and name HD2%) 2.500 2.500 3.500 peak 2508 spectrum 1 weight 0.10000E+01 volume 0.24956E-02 ppm1 1.718 ppm2 0.463 CV 1 OR { 2508} (( segid " " and resid 22 and name HG12)) ( segid " " and resid 97 and name HD1%) ASSI { 2510} ( segid " " and resid 21 and name HB% ) ( segid " " and resid 97 and name HG2%) 2.500 0.800 0.800 peak 2510 spectrum 1 weight 0.10000E+01 volume 0.23694E-02 ppm1 1.141 ppm2 0.697 CV 1 ASSI { 2511} (( segid " " and resid 22 and name HG13)) ( segid " " and resid 47 and name HD1%) 2.600 2.600 3.400 peak 2511 spectrum 1 weight 0.10000E+01 volume 0.21752E-02 ppm1 1.135 ppm2 0.626 CV 1 OR { 2511} (( segid " " and resid 40 and name HB3 )) ( segid " " and resid 47 and name HD1%) OR { 2511} (( segid " " and resid 40 and name HB2 )) ( segid " " and resid 47 and name HD1%) ASSI { 2513} (( segid " " and resid 99 and name HD2 )) (( segid " " and resid 99 and name HB2 )) 2.500 0.800 0.800 peak 2513 spectrum 1 weight 0.10000E+01 volume 0.25733E-02 ppm1 2.933 ppm2 1.815 CV 1 OR { 2513} (( segid " " and resid 99 and name HD3 )) (( segid " " and resid 99 and name HB2 )) ASSI { 2514} (( segid " " and resid 58 and name HD2 )) (( segid " " and resid 57 and name HG2 )) 2.600 2.600 3.400 peak 2514 spectrum 1 weight 0.10000E+01 volume 0.21266E-02 ppm1 3.200 ppm2 1.615 CV 1 OR { 2514} (( segid " " and resid 58 and name HD3 )) (( segid " " and resid 57 and name HG2 )) ASSI { 2515} (( segid " " and resid 57 and name HD2 )) (( segid " " and resid 57 and name HG2 )) 2.500 0.800 0.800 peak 2515 spectrum 1 weight 0.10000E+01 volume 0.22529E-02 ppm1 3.159 ppm2 1.640 CV 1 OR { 2515} (( segid " " and resid 57 and name HD3 )) (( segid " " and resid 57 and name HG2 )) ASSI { 2516} (( segid " " and resid 22 and name HB )) (( segid " " and resid 24 and name HB2 )) 2.600 2.600 3.400 peak 2516 spectrum 1 weight 0.10000E+01 volume 0.20878E-02 ppm1 2.068 ppm2 1.710 CV 1 ASSI { 2517} (( segid " " and resid 9 and name HB2 )) (( segid " " and resid 9 and name HB3 )) 2.600 0.800 0.800 peak 2517 spectrum 1 weight 0.10000E+01 volume 0.19421E-02 ppm1 3.378 ppm2 3.098 CV 1 ASSI { 2520} (( segid " " and resid 59 and name HA )) (( segid " " and resid 59 and name HB3 )) 2.400 0.800 0.800 peak 2520 spectrum 1 weight 0.10000E+01 volume 0.28064E-02 ppm1 4.654 ppm2 2.535 CV 1 ASSI { 2521} (( segid " " and resid 39 and name HD3 )) (( segid " " and resid 39 and name HG3 )) 2.400 0.700 0.700 peak 2521 spectrum 1 weight 0.10000E+01 volume 0.29909E-02 ppm1 2.721 ppm2 1.802 CV 1 OR { 2521} (( segid " " and resid 39 and name HD3 )) (( segid " " and resid 39 and name HG2 )) ASSI { 2523} (( segid " " and resid 34 and name HB3 )) (( segid " " and resid 35 and name HB2 )) 2.400 2.400 3.600 peak 2523 spectrum 1 weight 0.10000E+01 volume 0.30200E-02 ppm1 2.621 ppm2 1.649 CV 1 ASSI { 2525} (( segid " " and resid 95 and name HD3 )) (( segid " " and resid 95 and name HB2 )) 2.500 2.500 3.500 peak 2525 spectrum 1 weight 0.10000E+01 volume 0.23403E-02 ppm1 3.015 ppm2 1.576 CV 1 ASSI { 2528} (( segid " " and resid 64 and name HA1 )) ( segid " " and resid 61 and name HD2%) 2.500 2.500 3.500 peak 2528 spectrum 1 weight 0.10000E+01 volume 0.25442E-02 ppm1 3.910 ppm2 0.828 CV 1 OR { 2528} (( segid " " and resid 64 and name HA1 )) ( segid " " and resid 61 and name HD1%) ASSI { 2529} (( segid " " and resid 59 and name HA )) (( segid " " and resid 59 and name HB2 )) 2.400 0.700 0.700 peak 2529 spectrum 1 weight 0.10000E+01 volume 0.29812E-02 ppm1 4.659 ppm2 3.106 CV 1 ASSI { 2530} (( segid " " and resid 59 and name HB3 )) (( segid " " and resid 35 and name HB3 )) 2.300 2.300 3.700 peak 2530 spectrum 1 weight 0.10000E+01 volume 0.39911E-02 ppm1 2.540 ppm2 1.397 CV 1 ASSI { 2531} (( segid " " and resid 59 and name HB3 )) (( segid " " and resid 35 and name HB2 )) 2.400 2.400 3.600 peak 2531 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 2.541 ppm2 1.637 CV 1 ASSI { 2532} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HB3 )) 6.000 4.500 0.000 peak 2532 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.106 ppm2 2.384 CV 1 OR { 2532} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HB2 )) ASSI { 2533} (( segid " " and resid 50 and name HA )) (( segid " " and resid 52 and name HN )) 2.400 2.400 3.600 peak 2533 spectrum 1 weight 0.10000E+01 volume 0.34861E-02 ppm1 4.451 ppm2 7.843 CV 1 ASSI { 2534} (( segid " " and resid 13 and name HG12)) (( segid " " and resid 5 and name HN )) 6.000 4.500 0.000 peak 2534 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.088 ppm2 8.148 CV 1 ASSI { 2535} (( segid " " and resid 103 and name HB )) (( segid " " and resid 105 and name HN )) 2.300 2.300 3.700 peak 2535 spectrum 1 weight 0.10000E+01 volume 0.41464E-02 ppm1 4.228 ppm2 7.644 CV 1 ASSI { 2538} (( segid " " and resid 72 and name HA )) (( segid " " and resid 73 and name HN )) 2.500 0.800 0.800 peak 2538 spectrum 1 weight 0.10000E+01 volume 0.25442E-02 ppm1 4.502 ppm2 8.582 CV 1 ASSI { 2539} (( segid " " and resid 86 and name HA1 )) (( segid " " and resid 87 and name HN )) 2.300 2.300 3.700 peak 2539 spectrum 1 weight 0.10000E+01 volume 0.39814E-02 ppm1 4.254 ppm2 8.280 CV 1 ASSI { 2541} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HB3 )) 6.000 4.500 0.000 peak 2541 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.508 ppm2 3.329 CV 1 ASSI { 2543} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 30 and name HB2 )) 2.300 0.700 0.700 peak 2543 spectrum 1 weight 0.10000E+01 volume 0.41853E-02 ppm1 3.921 ppm2 3.509 CV 1 ASSI { 2544} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 33 and name HB3 )) 2.300 2.300 3.700 peak 2544 spectrum 1 weight 0.10000E+01 volume 0.46028E-02 ppm1 3.405 ppm2 1.557 CV 1 ASSI { 2545} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 33 and name HB3 )) 2.200 2.200 3.800 peak 2545 spectrum 1 weight 0.10000E+01 volume 0.52729E-02 ppm1 3.493 ppm2 1.555 CV 1 ASSI { 2547} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HB3 )) 2.400 0.700 0.700 peak 2547 spectrum 1 weight 0.10000E+01 volume 0.30880E-02 ppm1 4.189 ppm2 1.556 CV 1 ASSI { 2548} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 27 and name HN )) 2.400 2.400 3.600 peak 2548 spectrum 1 weight 0.10000E+01 volume 0.34181E-02 ppm1 3.337 ppm2 9.168 CV 1 ASSI { 2550} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HN )) 2.500 2.500 3.500 peak 2550 spectrum 1 weight 0.10000E+01 volume 0.26704E-02 ppm1 3.326 ppm2 7.645 CV 1 ASSI { 2551} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 26 and name HE3 )) 2.400 2.400 3.600 peak 2551 spectrum 1 weight 0.10000E+01 volume 0.29326E-02 ppm1 3.327 ppm2 7.205 CV 1 ASSI { 2552} (( segid " " and resid 54 and name HE2 )) (( segid " " and resid 26 and name HH2 )) 2.400 2.400 3.600 peak 2552 spectrum 1 weight 0.10000E+01 volume 0.33696E-02 ppm1 3.323 ppm2 7.105 CV 1 ASSI { 2553} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 31 and name HN )) 2.400 0.700 0.700 peak 2553 spectrum 1 weight 0.10000E+01 volume 0.31171E-02 ppm1 3.323 ppm2 6.914 CV 1 ASSI { 2554} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 30 and name HB3 )) 2.400 2.400 3.600 peak 2554 spectrum 1 weight 0.10000E+01 volume 0.35347E-02 ppm1 3.741 ppm2 3.332 CV 1 ASSI { 2556} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 31 and name HB3 )) 2.300 2.300 3.700 peak 2556 spectrum 1 weight 0.10000E+01 volume 0.42144E-02 ppm1 3.319 ppm2 0.601 CV 1 ASSI { 2557} (( segid " " and resid 54 and name HE2 )) ( segid " " and resid 31 and name HD2%) 2.300 2.300 3.700 peak 2557 spectrum 1 weight 0.10000E+01 volume 0.38842E-02 ppm1 3.322 ppm2 -1.002 CV 1 OR { 2557} (( segid " " and resid 54 and name HE2 )) ( segid " " and resid 31 and name HD1%) ASSI { 2558} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HB3 )) 2.400 0.700 0.700 peak 2558 spectrum 1 weight 0.10000E+01 volume 0.29617E-02 ppm1 4.514 ppm2 3.333 CV 1 ASSI { 2559} ( segid " " and resid 43 and name HG1%) (( segid " " and resid 44 and name HN )) 2.400 0.700 0.700 peak 2559 spectrum 1 weight 0.10000E+01 volume 0.30686E-02 ppm1 0.910 ppm2 8.440 CV 1 OR { 2559} ( segid " " and resid 43 and name HG2%) (( segid " " and resid 44 and name HN )) ASSI { 2560} ( segid " " and resid 51 and name HD1%) (( segid " " and resid 50 and name HN )) 6.000 4.500 0.000 peak 2560 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.931 ppm2 8.426 CV 1 OR { 2560} ( segid " " and resid 51 and name HD2%) (( segid " " and resid 50 and name HN )) ASSI { 2566} (( segid " " and resid 25 and name HB2 )) ( segid " " and resid 20 and name HZ% ) 2.300 2.300 3.700 peak 2566 spectrum 1 weight 0.10000E+01 volume 0.39619E-02 ppm1 2.810 ppm2 6.930 CV 1 ASSI { 2567} ( segid " " and resid 21 and name HB% ) (( segid " " and resid 26 and name HD1 )) 2.500 2.500 3.500 peak 2567 spectrum 1 weight 0.10000E+01 volume 0.26996E-02 ppm1 1.148 ppm2 6.913 CV 1 ASSI { 2570} (( segid " " and resid 48 and name HB3 )) (( segid " " and resid 48 and name HN )) 2.400 2.400 3.600 peak 2570 spectrum 1 weight 0.10000E+01 volume 0.32725E-02 ppm1 1.971 ppm2 7.438 CV 1 ASSI { 2572} (( segid " " and resid 91 and name HB3 )) ( segid " " and resid 48 and name HD% ) 2.300 2.300 3.700 peak 2572 spectrum 1 weight 0.10000E+01 volume 0.39814E-02 ppm1 2.773 ppm2 6.480 CV 1 ASSI { 2576} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 19 and name HB2 )) 2.400 2.400 3.600 peak 2576 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 2.633 ppm2 1.857 CV 1 ASSI { 2577} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 19 and name HB3 )) 2.300 2.300 3.700 peak 2577 spectrum 1 weight 0.10000E+01 volume 0.38357E-02 ppm1 3.477 ppm2 1.300 CV 1 ASSI { 2578} (( segid " " and resid 47 and name HA )) ( segid " " and resid 47 and name HD2%) 2.400 0.700 0.700 peak 2578 spectrum 1 weight 0.10000E+01 volume 0.28452E-02 ppm1 4.648 ppm2 0.459 CV 1 OR { 2578} (( segid " " and resid 47 and name HA )) ( segid " " and resid 47 and name HD1%) ASSI { 2579} (( segid " " and resid 48 and name HA )) ( segid " " and resid 47 and name HD2%) 2.400 2.400 3.600 peak 2579 spectrum 1 weight 0.10000E+01 volume 0.32433E-02 ppm1 4.693 ppm2 0.619 CV 1 OR { 2579} (( segid " " and resid 48 and name HA )) ( segid " " and resid 47 and name HD1%) ASSI { 2581} (( segid " " and resid 77 and name HA )) (( segid " " and resid 76 and name HB )) 2.400 2.400 3.600 peak 2581 spectrum 1 weight 0.10000E+01 volume 0.31268E-02 ppm1 4.507 ppm2 2.075 CV 1 OR { 2581} (( segid " " and resid 43 and name HA )) (( segid " " and resid 45 and name HB2 )) ASSI { 2582} ( segid " " and resid 21 and name HB% ) ( segid " " and resid 97 and name HD1%) 2.400 0.700 0.700 peak 2582 spectrum 1 weight 0.10000E+01 volume 0.28161E-02 ppm1 1.140 ppm2 0.463 CV 1 OR { 2582} (( segid " " and resid 22 and name HG13)) ( segid " " and resid 97 and name HD1%) OR { 2582} (( segid " " and resid 22 and name HG13)) ( segid " " and resid 47 and name HD2%) OR { 2582} (( segid " " and resid 40 and name HB3 )) ( segid " " and resid 47 and name HD2%) ASSI { 2588} (( segid " " and resid 94 and name HB3 )) (( segid " " and resid 95 and name HN )) 2.500 0.800 0.800 peak 2588 spectrum 1 weight 0.10000E+01 volume 0.25053E-02 ppm1 1.796 ppm2 8.735 CV 1 OR { 2588} (( segid " " and resid 94 and name HB2 )) (( segid " " and resid 95 and name HN )) ASSI { 2589} (( segid " " and resid 94 and name HB2 )) (( segid " " and resid 93 and name HN )) 2.400 2.400 3.600 peak 2589 spectrum 1 weight 0.10000E+01 volume 0.34667E-02 ppm1 1.795 ppm2 8.489 CV 1 OR { 2589} (( segid " " and resid 94 and name HB3 )) (( segid " " and resid 93 and name HN )) ASSI { 2590} (( segid " " and resid 62 and name HA )) (( segid " " and resid 62 and name HB2 )) 6.000 4.500 0.000 peak 2590 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.046 ppm2 1.966 CV 1 ASSI { 2594} (( segid " " and resid 43 and name HA )) ( segid " " and resid 43 and name HG2%) 2.400 0.700 0.700 peak 2594 spectrum 1 weight 0.10000E+01 volume 0.28258E-02 ppm1 4.492 ppm2 0.910 CV 1 OR { 2594} (( segid " " and resid 43 and name HA )) ( segid " " and resid 43 and name HG1%) ASSI { 2595} (( segid " " and resid 97 and name HA )) (( segid " " and resid 97 and name HG12)) 2.300 0.700 0.700 peak 2595 spectrum 1 weight 0.10000E+01 volume 0.43018E-02 ppm1 4.513 ppm2 0.419 CV 1 OR { 2595} (( segid " " and resid 97 and name HA )) (( segid " " and resid 97 and name HG13)) ASSI { 2596} (( segid " " and resid 97 and name HB )) ( segid " " and resid 31 and name HD1%) 2.400 2.400 3.600 peak 2596 spectrum 1 weight 0.10000E+01 volume 0.28452E-02 ppm1 1.463 ppm2 0.221 CV 1 OR { 2596} (( segid " " and resid 97 and name HB )) ( segid " " and resid 31 and name HD2%) ASSI { 2597} ( segid " " and resid 97 and name HG2%) ( segid " " and resid 31 and name HD1%) 2.500 0.800 0.800 peak 2597 spectrum 1 weight 0.10000E+01 volume 0.25053E-02 ppm1 0.698 ppm2 0.218 CV 1 OR { 2597} ( segid " " and resid 97 and name HG2%) ( segid " " and resid 31 and name HD2%) ASSI { 2599} (( segid " " and resid 20 and name HG2 )) ( segid " " and resid 25 and name HD% ) 2.400 0.700 0.700 peak 2599 spectrum 1 weight 0.10000E+01 volume 0.34958E-02 ppm1 1.244 ppm2 6.778 CV 1 ASSI { 2602} (( segid " " and resid 14 and name HA2 )) (( segid " " and resid 102 and name HD22)) 2.000 2.000 4.000 peak 2602 spectrum 1 weight 0.10000E+01 volume 0.92736E-02 ppm1 3.644 ppm2 6.592 CV 1 ASSI { 2604} (( segid " " and resid 95 and name HD3 )) (( segid " " and resid 95 and name HH12)) 2.400 2.400 3.600 peak 2604 spectrum 1 weight 0.10000E+01 volume 0.34084E-02 ppm1 3.015 ppm2 6.804 CV 1 ASSI { 2606} (( segid " " and resid 22 and name HG12)) (( segid " " and resid 26 and name HD1 )) 6.000 4.500 0.000 peak 2606 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.724 ppm2 6.907 CV 1 ASSI { 2607} (( segid " " and resid 50 and name HA )) (( segid " " and resid 50 and name HB3 )) 6.000 4.500 0.000 peak 2607 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.452 ppm2 1.682 CV 1 ASSI { 2608} (( segid " " and resid 50 and name HA )) (( segid " " and resid 50 and name HG2 )) 6.000 4.500 0.000 peak 2608 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.454 ppm2 1.626 CV 1 ASSI { 2609} (( segid " " and resid 46 and name HA )) (( segid " " and resid 46 and name HG3 )) 6.000 4.500 0.000 peak 2609 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.465 ppm2 1.477 CV 1 ASSI { 2610} (( segid " " and resid 34 and name HB2 )) (( segid " " and resid 34 and name HB3 )) 2.400 0.700 0.700 peak 2610 spectrum 1 weight 0.10000E+01 volume 0.34570E-02 ppm1 2.965 ppm2 2.613 CV 1 ASSI { 2611} (( segid " " and resid 54 and name HE2 )) (( segid " " and resid 54 and name HD3 )) 2.300 0.700 0.700 peak 2611 spectrum 1 weight 0.10000E+01 volume 0.40396E-02 ppm1 3.316 ppm2 0.990 CV 1 ASSI { 2612} (( segid " " and resid 95 and name HD2 )) (( segid " " and resid 95 and name HE )) 6.000 4.500 0.000 peak 2612 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.461 ppm2 7.430 CV 1 ASSI { 2613} (( segid " " and resid 95 and name HD3 )) (( segid " " and resid 95 and name HB3 )) 2.300 2.300 3.700 peak 2613 spectrum 1 weight 0.10000E+01 volume 0.43115E-02 ppm1 3.014 ppm2 1.326 CV 1 ASSI { 2614} (( segid " " and resid 62 and name HA )) (( segid " " and resid 62 and name HD3 )) 2.300 0.700 0.700 peak 2614 spectrum 1 weight 0.10000E+01 volume 0.36512E-02 ppm1 4.046 ppm2 3.202 CV 1 OR { 2614} (( segid " " and resid 62 and name HA )) (( segid " " and resid 62 and name HD2 )) ASSI { 2617} (( segid " " and resid 70 and name HA )) (( segid " " and resid 71 and name HN )) 2.500 2.500 3.500 peak 2617 spectrum 1 weight 0.10000E+01 volume 0.27578E-02 ppm1 4.506 ppm2 8.521 CV 1 ASSI { 2618} (( segid " " and resid 59 and name HA )) (( segid " " and resid 63 and name HN )) 2.300 2.300 3.700 peak 2618 spectrum 1 weight 0.10000E+01 volume 0.46125E-02 ppm1 4.666 ppm2 7.482 CV 1 ASSI { 2622} (( segid " " and resid 72 and name HA )) (( segid " " and resid 87 and name HN )) 2.400 0.700 0.700 peak 2622 spectrum 1 weight 0.10000E+01 volume 0.31171E-02 ppm1 4.491 ppm2 8.262 CV 1
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