NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
14379 | 1wlx | 6013 | cing | 1-original | 2 | XPLOR/CNS | distance | NOE | ambi |
! unambiguous ASSI { 3} (( segid " " and resid 3 and name HA )) ( segid " " and resid 3 and name HG2%) 2.100 .500 .500 peak 3 spectrum 1 weight .10000E+01 volume .11789E-01 ppm1 4.284 ppm2 1.233 CV 1 ASSI { 4} (( segid " " and resid 6 and name HA )) ( segid " " and resid 9 and name HB% ) 2.300 .700 .700 peak 4 spectrum 1 weight .10000E+01 volume .62957E-02 ppm1 4.209 ppm2 1.528 CV 1 ASSI { 5} (( segid " " and resid 6 and name HE22)) (( segid " " and resid 6 and name HE21)) 2.000 .500 .500 peak 5 spectrum 1 weight .10000E+01 volume .16294E-01 ppm1 6.581 ppm2 7.169 CV 1 ASSI { 7} (( segid " " and resid 10 and name HA )) ( segid " " and resid 10 and name HD1%) 2.400 .700 .700 peak 7 spectrum 1 weight .10000E+01 volume .47938E-02 ppm1 3.348 ppm2 .478 CV 1 ASSI { 8} (( segid " " and resid 10 and name HA )) ( segid " " and resid 10 and name HG2%) 2.500 .800 .800 peak 8 spectrum 1 weight .10000E+01 volume .43394E-02 ppm1 3.350 ppm2 .789 CV 1 ASSI { 9} (( segid " " and resid 10 and name HB )) ( segid " " and resid 10 and name HD1%) 2.200 .600 .600 peak 9 spectrum 1 weight .10000E+01 volume .83065E-02 ppm1 1.785 ppm2 .476 CV 1 ASSI { 10} (( segid " " and resid 10 and name HB )) ( segid " " and resid 10 and name HG2%) 2.100 .500 .500 peak 10 spectrum 1 weight .10000E+01 volume .12041E-01 ppm1 1.785 ppm2 .785 CV 1 ASSI { 11} ( segid " " and resid 10 and name HD1%) (( segid " " and resid 14 and name HD2 )) 3.100 1.200 1.200 peak 11 spectrum 1 weight .10000E+01 volume .11129E-02 ppm1 .484 ppm2 6.788 CV 1 ASSI { 13} (( segid " " and resid 11 and name HA )) ( segid " " and resid 10 and name HD1%) 3.000 1.100 1.100 peak 13 spectrum 1 weight .10000E+01 volume .12908E-02 ppm1 4.573 ppm2 .475 CV 1 ASSI { 424} (( segid " " and resid 12 and name HA )) ( segid " " and resid 15 and name HD1%) 2.800 1.000 1.000 peak 424 spectrum 1 weight .10000E+01 volume .21043E-02 ppm1 4.050 ppm2 .459 CV 1 OR { 424} (( segid " " and resid 12 and name HA )) ( segid " " and resid 15 and name HD2%) ASSI { 15} (( segid " " and resid 12 and name HE22)) (( segid " " and resid 12 and name HE21)) 1.700 .400 .500 peak 15 spectrum 1 weight .10000E+01 volume .43037E-01 ppm1 6.762 ppm2 7.661 CV 1 ASSI { 16} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HD2 )) 2.400 .700 .700 peak 16 spectrum 1 weight .10000E+01 volume .47132E-02 ppm1 4.561 ppm2 6.790 CV 1 ASSI { 17} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 14 and name HD2 )) 3.300 1.300 1.300 peak 17 spectrum 1 weight .10000E+01 volume .79306E-03 ppm1 3.876 ppm2 6.790 CV 1 ASSI { 18} (( segid " " and resid 14 and name HB2 )) ( segid " " and resid 95 and name HD% ) 2.600 .900 .900 peak 18 spectrum 1 weight .10000E+01 volume .30166E-02 ppm1 3.872 ppm2 7.043 CV 1 ASSI { 19} (( segid " " and resid 14 and name HB2 )) ( segid " " and resid 95 and name HE% ) 2.700 .900 .900 peak 19 spectrum 1 weight .10000E+01 volume .25213E-02 ppm1 3.871 ppm2 6.954 CV 1 ASSI { 20} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 14 and name HD2 )) 2.900 1.000 1.000 peak 20 spectrum 1 weight .10000E+01 volume .17522E-02 ppm1 3.350 ppm2 6.791 CV 1 ASSI { 21} (( segid " " and resid 14 and name HB3 )) ( segid " " and resid 95 and name HD% ) 2.700 .900 .900 peak 21 spectrum 1 weight .10000E+01 volume .23601E-02 ppm1 3.348 ppm2 7.041 CV 1 ASSI { 22} (( segid " " and resid 14 and name HB3 )) ( segid " " and resid 95 and name HE% ) 2.900 1.000 1.000 peak 22 spectrum 1 weight .10000E+01 volume .16683E-02 ppm1 3.348 ppm2 6.956 CV 1 ASSI { 23} (( segid " " and resid 15 and name HA )) ( segid " " and resid 15 and name HD2%) 2.400 .700 .700 peak 23 spectrum 1 weight .10000E+01 volume .45350E-02 ppm1 3.897 ppm2 .461 CV 1 OR { 23} (( segid " " and resid 15 and name HA )) ( segid " " and resid 15 and name HD1%) ASSI { 24} (( segid " " and resid 15 and name HA )) ( segid " " and resid 95 and name HD% ) 2.600 .900 .900 peak 24 spectrum 1 weight .10000E+01 volume .30166E-02 ppm1 3.883 ppm2 7.043 CV 1 ASSI { 25} (( segid " " and resid 15 and name HA )) ( segid " " and resid 95 and name HE% ) 2.700 .900 .900 peak 25 spectrum 1 weight .10000E+01 volume .25213E-02 ppm1 3.883 ppm2 6.955 CV 1 ASSI { 27} (( segid " " and resid 15 and name HB3 )) ( segid " " and resid 95 and name HE% ) 3.100 1.200 1.200 peak 27 spectrum 1 weight .10000E+01 volume .10640E-02 ppm1 1.486 ppm2 6.955 CV 1 ASSI { 28} ( segid " " and resid 15 and name HD2%) ( segid " " and resid 95 and name HD% ) 2.400 .700 .700 peak 28 spectrum 1 weight .10000E+01 volume .50767E-02 ppm1 .459 ppm2 7.044 CV 1 OR { 28} ( segid " " and resid 15 and name HD1%) ( segid " " and resid 95 and name HD% ) ASSI { 31} (( segid " " and resid 15 and name HG )) ( segid " " and resid 95 and name HE% ) 3.000 1.100 1.100 peak 31 spectrum 1 weight .10000E+01 volume .14525E-02 ppm1 1.370 ppm2 6.955 CV 1 ASSI { 32} (( segid " " and resid 16 and name HB3 )) ( segid " " and resid 74 and name HG2%) 2.600 .800 .800 peak 32 spectrum 1 weight .10000E+01 volume .32956E-02 ppm1 2.151 ppm2 1.193 CV 1 ASSI { 33} (( segid " " and resid 16 and name HG2 )) ( segid " " and resid 74 and name HG2%) 2.700 .900 .900 peak 33 spectrum 1 weight .10000E+01 volume .22391E-02 ppm1 2.384 ppm2 1.192 CV 1 OR { 33} (( segid " " and resid 16 and name HG3 )) ( segid " " and resid 74 and name HG2%) ASSI { 34} (( segid " " and resid 17 and name HA )) ( segid " " and resid 71 and name HG2%) 2.900 1.000 1.000 peak 34 spectrum 1 weight .10000E+01 volume .16313E-02 ppm1 3.923 ppm2 .559 CV 1 ASSI { 35} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 14 and name HD2 )) 2.900 1.000 1.000 peak 35 spectrum 1 weight .10000E+01 volume .17522E-02 ppm1 3.337 ppm2 6.790 CV 1 ASSI { 36} (( segid " " and resid 17 and name HB2 )) ( segid " " and resid 17 and name HD% ) 2.600 .800 .800 peak 36 spectrum 1 weight .10000E+01 volume .31576E-02 ppm1 3.339 ppm2 7.153 CV 1 ASSI { 37} (( segid " " and resid 17 and name HB2 )) ( segid " " and resid 71 and name HG2%) 3.400 1.400 1.400 peak 37 spectrum 1 weight .10000E+01 volume .62526E-03 ppm1 3.350 ppm2 .558 CV 1 ASSI { 38} (( segid " " and resid 17 and name HB2 )) ( segid " " and resid 74 and name HG2%) 2.700 .900 .900 peak 38 spectrum 1 weight .10000E+01 volume .24966E-02 ppm1 3.348 ppm2 1.193 CV 1 ASSI { 39} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 14 and name HD2 )) 3.600 1.600 1.600 peak 39 spectrum 1 weight .10000E+01 volume .45774E-03 ppm1 3.195 ppm2 6.791 CV 1 ASSI { 40} (( segid " " and resid 17 and name HB3 )) ( segid " " and resid 17 and name HD% ) 2.700 .900 .900 peak 40 spectrum 1 weight .10000E+01 volume .25356E-02 ppm1 3.193 ppm2 7.152 CV 1 ASSI { 41} (( segid " " and resid 17 and name HB3 )) ( segid " " and resid 74 and name HG2%) 2.700 .900 .900 peak 41 spectrum 1 weight .10000E+01 volume .25336E-02 ppm1 3.194 ppm2 1.193 CV 1 ASSI { 42} (( segid " " and resid 17 and name HB3 )) ( segid " " and resid 78 and name HB% ) 3.100 1.200 1.200 peak 42 spectrum 1 weight .10000E+01 volume .10032E-02 ppm1 3.197 ppm2 1.306 CV 1 ASSI { 43} ( segid " " and resid 17 and name HE% ) ( segid " " and resid 17 and name HD% ) 2.300 .700 .700 peak 43 spectrum 1 weight .10000E+01 volume .59774E-02 ppm1 6.709 ppm2 7.152 CV 1 ASSI { 44} ( segid " " and resid 17 and name HE% ) (( segid " " and resid 75 and name HD2 )) 3.200 1.200 1.200 peak 44 spectrum 1 weight .10000E+01 volume .97068E-03 ppm1 6.711 ppm2 6.551 CV 1 ASSI { 45} (( segid " " and resid 18 and name HA )) ( segid " " and resid 96 and name HG2%) 2.400 .700 .700 peak 45 spectrum 1 weight .10000E+01 volume .51308E-02 ppm1 3.934 ppm2 1.254 CV 1 ASSI { 46} ( segid " " and resid 18 and name HB% ) ( segid " " and resid 17 and name HE% ) 3.100 1.200 1.200 peak 46 spectrum 1 weight .10000E+01 volume .11907E-02 ppm1 1.710 ppm2 6.710 CV 1 ASSI { 47} (( segid " " and resid 19 and name HA )) ( segid " " and resid 22 and name HB% ) 2.300 .700 .700 peak 47 spectrum 1 weight .10000E+01 volume .65935E-02 ppm1 4.029 ppm2 1.647 CV 1 ASSI { 48} (( segid " " and resid 21 and name HA )) ( segid " " and resid 17 and name HD% ) 2.500 .800 .800 peak 48 spectrum 1 weight .10000E+01 volume .40227E-02 ppm1 3.936 ppm2 7.155 CV 1 ASSI { 50} (( segid " " and resid 21 and name HA )) ( segid " " and resid 21 and name HB% ) 2.100 .500 .500 peak 50 spectrum 1 weight .10000E+01 volume .12079E-01 ppm1 3.950 ppm2 .924 CV 1 ASSI { 51} (( segid " " and resid 21 and name HA )) ( segid " " and resid 24 and name HD% ) 2.500 .800 .800 peak 51 spectrum 1 weight .10000E+01 volume .40227E-02 ppm1 3.936 ppm2 7.155 CV 1 ASSI { 52} (( segid " " and resid 21 and name HA )) ( segid " " and resid 71 and name HD1%) 2.800 1.000 1.000 peak 52 spectrum 1 weight .10000E+01 volume .18278E-02 ppm1 3.949 ppm2 .395 CV 1 ASSI { 53} (( segid " " and resid 21 and name HA )) ( segid " " and resid 71 and name HG2%) 2.700 .900 .900 peak 53 spectrum 1 weight .10000E+01 volume .23538E-02 ppm1 3.949 ppm2 .559 CV 1 ASSI { 54} ( segid " " and resid 21 and name HB% ) ( segid " " and resid 17 and name HE% ) 2.500 .800 .800 peak 54 spectrum 1 weight .10000E+01 volume .37898E-02 ppm1 .927 ppm2 6.710 CV 1 ASSI { 55} (( segid " " and resid 22 and name HA )) ( segid " " and resid 22 and name HB% ) 2.100 .600 .600 peak 55 spectrum 1 weight .10000E+01 volume .10861E-01 ppm1 4.393 ppm2 1.650 CV 1 ASSI { 56} (( segid " " and resid 23 and name HD2 )) ( segid " " and resid 22 and name HB% ) 2.300 .700 .700 peak 56 spectrum 1 weight .10000E+01 volume .60031E-02 ppm1 3.766 ppm2 1.651 CV 1 ASSI { 57} (( segid " " and resid 23 and name HD3 )) ( segid " " and resid 22 and name HB% ) 2.200 .600 .600 peak 57 spectrum 1 weight .10000E+01 volume .74657E-02 ppm1 3.638 ppm2 1.651 CV 1 ASSI { 58} (( segid " " and resid 24 and name HA )) ( segid " " and resid 24 and name HD% ) 2.500 .800 .800 peak 58 spectrum 1 weight .10000E+01 volume .37585E-02 ppm1 4.600 ppm2 7.153 CV 1 ASSI { 59} (( segid " " and resid 24 and name HA )) ( segid " " and resid 24 and name HE% ) 3.000 1.100 1.100 peak 59 spectrum 1 weight .10000E+01 volume .13541E-02 ppm1 4.601 ppm2 7.192 CV 1 ASSI { 60} (( segid " " and resid 24 and name HA )) (( segid " " and resid 27 and name HD1 )) 3.000 1.100 1.100 peak 60 spectrum 1 weight .10000E+01 volume .12755E-02 ppm1 4.605 ppm2 7.406 CV 1 ASSI { 61} (( segid " " and resid 24 and name HB2 )) ( segid " " and resid 24 and name HD% ) 2.400 .700 .700 peak 61 spectrum 1 weight .10000E+01 volume .49020E-02 ppm1 3.427 ppm2 7.152 CV 1 ASSI { 62} (( segid " " and resid 24 and name HB2 )) ( segid " " and resid 24 and name HE% ) 3.000 1.100 1.100 peak 62 spectrum 1 weight .10000E+01 volume .14324E-02 ppm1 3.428 ppm2 7.192 CV 1 ASSI { 63} (( segid " " and resid 24 and name HB2 )) ( segid " " and resid 71 and name HD1%) 2.600 .900 .900 peak 63 spectrum 1 weight .10000E+01 volume .28561E-02 ppm1 3.426 ppm2 .396 CV 1 ASSI { 64} (( segid " " and resid 24 and name HB3 )) ( segid " " and resid 24 and name HD% ) 2.600 .900 .900 peak 64 spectrum 1 weight .10000E+01 volume .29932E-02 ppm1 2.881 ppm2 7.152 CV 1 ASSI { 65} (( segid " " and resid 24 and name HB3 )) ( segid " " and resid 24 and name HE% ) 3.200 1.200 1.200 peak 65 spectrum 1 weight .10000E+01 volume .98207E-03 ppm1 2.880 ppm2 7.192 CV 1 ASSI { 66} (( segid " " and resid 24 and name HB3 )) ( segid " " and resid 71 and name HD1%) 3.200 1.300 1.300 peak 66 spectrum 1 weight .10000E+01 volume .86586E-03 ppm1 2.878 ppm2 .395 CV 1 ASSI { 67} (( segid " " and resid 25 and name HD22)) (( segid " " and resid 25 and name HD21)) 2.500 .800 .800 peak 67 spectrum 1 weight .10000E+01 volume .41672E-02 ppm1 6.886 ppm2 7.703 CV 1 ASSI { 69} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HD1 )) 2.400 .700 .700 peak 69 spectrum 1 weight .10000E+01 volume .46554E-02 ppm1 4.176 ppm2 7.407 CV 1 ASSI { 70} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HE3 )) 3.400 1.500 1.500 peak 70 spectrum 1 weight .10000E+01 volume .61381E-03 ppm1 4.184 ppm2 7.096 CV 1 ASSI { 71} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 27 and name HD1 )) 2.400 .700 .700 peak 71 spectrum 1 weight .10000E+01 volume .45564E-02 ppm1 3.636 ppm2 7.406 CV 1 ASSI { 73} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 27 and name HD1 )) 2.400 .700 .700 peak 73 spectrum 1 weight .10000E+01 volume .53670E-02 ppm1 3.401 ppm2 7.407 CV 1 ASSI { 78} (( segid " " and resid 27 and name HZ2 )) (( segid " " and resid 27 and name HH2 )) 2.300 .700 .700 peak 78 spectrum 1 weight .10000E+01 volume .61246E-02 ppm1 7.361 ppm2 7.015 CV 1 ASSI { 80} (( segid " " and resid 28 and name HA )) (( segid " " and resid 27 and name HE3 )) 2.800 1.000 1.000 peak 80 spectrum 1 weight .10000E+01 volume .19127E-02 ppm1 3.298 ppm2 7.095 CV 1 ASSI { 81} (( segid " " and resid 28 and name HA )) ( segid " " and resid 31 and name HB% ) 2.500 .800 .800 peak 81 spectrum 1 weight .10000E+01 volume .36980E-02 ppm1 3.302 ppm2 .754 CV 1 ASSI { 83} (( segid " " and resid 28 and name HG3 )) ( segid " " and resid 24 and name HD% ) 2.600 .800 .800 peak 83 spectrum 1 weight .10000E+01 volume .31627E-02 ppm1 2.229 ppm2 7.153 CV 1 ASSI { 84} (( segid " " and resid 28 and name HG3 )) ( segid " " and resid 24 and name HE% ) 3.300 1.400 1.400 peak 84 spectrum 1 weight .10000E+01 volume .71965E-03 ppm1 2.229 ppm2 7.191 CV 1 ASSI { 85} (( segid " " and resid 28 and name HG3 )) (( segid " " and resid 27 and name HE3 )) 3.000 1.100 1.100 peak 85 spectrum 1 weight .10000E+01 volume .14362E-02 ppm1 2.229 ppm2 7.098 CV 1 ASSI { 86} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 27 and name HD1 )) 3.000 1.200 1.200 peak 86 spectrum 1 weight .10000E+01 volume .12313E-02 ppm1 3.870 ppm2 7.407 CV 1 OR { 86} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 27 and name HD1 )) ASSI { 87} ( segid " " and resid 31 and name HB% ) (( segid " " and resid 27 and name HE3 )) 3.400 1.400 1.400 peak 87 spectrum 1 weight .10000E+01 volume .62732E-03 ppm1 .745 ppm2 7.100 CV 1 ASSI { 88} ( segid " " and resid 31 and name HB% ) (( segid " " and resid 27 and name HZ2 )) 3.000 1.100 1.100 peak 88 spectrum 1 weight .10000E+01 volume .14369E-02 ppm1 .745 ppm2 7.361 CV 1 ASSI { 89} ( segid " " and resid 31 and name HB% ) ( segid " " and resid 57 and name HE% ) 2.500 .800 .800 peak 89 spectrum 1 weight .10000E+01 volume .39058E-02 ppm1 .744 ppm2 7.178 CV 1 ASSI { 90} ( segid " " and resid 31 and name HB% ) (( segid " " and resid 57 and name HZ )) 2.500 .800 .800 peak 90 spectrum 1 weight .10000E+01 volume .37248E-02 ppm1 .744 ppm2 6.815 CV 1 ASSI { 91} (( segid " " and resid 32 and name HA )) ( segid " " and resid 35 and name HD2%) 2.900 1.100 1.100 peak 91 spectrum 1 weight .10000E+01 volume .15435E-02 ppm1 3.601 ppm2 .654 CV 1 ASSI { 92} (( segid " " and resid 35 and name HA )) ( segid " " and resid 35 and name HD1%) 2.300 .700 .700 peak 92 spectrum 1 weight .10000E+01 volume .60475E-02 ppm1 3.845 ppm2 .720 CV 1 ASSI { 93} (( segid " " and resid 35 and name HA )) ( segid " " and resid 35 and name HD2%) 2.800 1.000 1.000 peak 93 spectrum 1 weight .10000E+01 volume .18704E-02 ppm1 3.844 ppm2 .654 CV 1 ASSI { 94} ( segid " " and resid 35 and name HD1%) (( segid " " and resid 54 and name HE1 )) 2.400 .700 .700 peak 94 spectrum 1 weight .10000E+01 volume .46292E-02 ppm1 .718 ppm2 7.436 CV 1 ASSI { 95} ( segid " " and resid 35 and name HD1%) ( segid " " and resid 57 and name HD% ) 2.800 1.000 1.000 peak 95 spectrum 1 weight .10000E+01 volume .21435E-02 ppm1 .719 ppm2 7.283 CV 1 ASSI { 96} ( segid " " and resid 35 and name HD1%) ( segid " " and resid 57 and name HE% ) 2.800 1.000 1.000 peak 96 spectrum 1 weight .10000E+01 volume .20998E-02 ppm1 .719 ppm2 7.177 CV 1 ASSI { 98} ( segid " " and resid 35 and name HD2%) ( segid " " and resid 57 and name HD% ) 2.800 1.000 1.000 peak 98 spectrum 1 weight .10000E+01 volume .18904E-02 ppm1 .641 ppm2 7.283 CV 1 ASSI { 99} (( segid " " and resid 35 and name HG )) ( segid " " and resid 35 and name HD1%) 2.600 .800 .800 peak 99 spectrum 1 weight .10000E+01 volume .33350E-02 ppm1 1.291 ppm2 .719 CV 1 ASSI { 100} (( segid " " and resid 35 and name HG )) ( segid " " and resid 35 and name HD2%) 2.400 .700 .700 peak 100 spectrum 1 weight .10000E+01 volume .55382E-02 ppm1 1.290 ppm2 .654 CV 1 ASSI { 101} (( segid " " and resid 35 and name HG )) ( segid " " and resid 110 and name HG2%) 2.500 .800 .800 peak 101 spectrum 1 weight .10000E+01 volume .43440E-02 ppm1 1.290 ppm2 .634 CV 1 ASSI { 102} (( segid " " and resid 36 and name HE22)) (( segid " " and resid 36 and name HE21)) 1.900 .400 .400 peak 102 spectrum 1 weight .10000E+01 volume .20828E-01 ppm1 6.814 ppm2 7.170 CV 1 ASSI { 103} (( segid " " and resid 38 and name HA )) ( segid " " and resid 39 and name HD% ) 2.900 1.000 1.000 peak 103 spectrum 1 weight .10000E+01 volume .17450E-02 ppm1 4.289 ppm2 7.029 CV 1 ASSI { 104} (( segid " " and resid 39 and name HA )) ( segid " " and resid 39 and name HD% ) 2.600 .800 .800 peak 104 spectrum 1 weight .10000E+01 volume .32808E-02 ppm1 4.679 ppm2 7.029 CV 1 ASSI { 105} (( segid " " and resid 39 and name HB2 )) ( segid " " and resid 39 and name HD% ) 2.400 .700 .700 peak 105 spectrum 1 weight .10000E+01 volume .51894E-02 ppm1 3.062 ppm2 7.029 CV 1 ASSI { 106} (( segid " " and resid 39 and name HB2 )) ( segid " " and resid 39 and name HE% ) 2.600 .900 .900 peak 106 spectrum 1 weight .10000E+01 volume .28155E-02 ppm1 3.062 ppm2 7.133 CV 1 ASSI { 107} (( segid " " and resid 39 and name HB2 )) ( segid " " and resid 121 and name HD2%) 3.100 1.200 1.200 peak 107 spectrum 1 weight .10000E+01 volume .11842E-02 ppm1 3.061 ppm2 .452 CV 1 ASSI { 108} (( segid " " and resid 39 and name HB3 )) ( segid " " and resid 39 and name HD% ) 2.500 .800 .800 peak 108 spectrum 1 weight .10000E+01 volume .44019E-02 ppm1 2.880 ppm2 7.029 CV 1 ASSI { 109} (( segid " " and resid 39 and name HB3 )) ( segid " " and resid 50 and name HD2%) 2.500 .800 .800 peak 109 spectrum 1 weight .10000E+01 volume .41390E-02 ppm1 2.884 ppm2 .474 CV 1 ASSI { 110} (( segid " " and resid 39 and name HB3 )) ( segid " " and resid 121 and name HD2%) 2.700 .900 .900 peak 110 spectrum 1 weight .10000E+01 volume .22785E-02 ppm1 2.884 ppm2 .452 CV 1 ASSI { 111} ( segid " " and resid 39 and name HD% ) ( segid " " and resid 39 and name HE% ) 1.800 .400 .400 peak 111 spectrum 1 weight .10000E+01 volume .28223E-01 ppm1 7.028 ppm2 7.129 CV 1 ASSI { 112} (( segid " " and resid 40 and name HA )) ( segid " " and resid 39 and name HD% ) 3.300 1.300 1.300 peak 112 spectrum 1 weight .10000E+01 volume .79754E-03 ppm1 4.134 ppm2 7.031 CV 1 ASSI { 113} (( segid " " and resid 40 and name HA )) ( segid " " and resid 40 and name HG2%) 2.400 .700 .700 peak 113 spectrum 1 weight .10000E+01 volume .52935E-02 ppm1 4.131 ppm2 .662 CV 1 ASSI { 114} (( segid " " and resid 40 and name HB )) ( segid " " and resid 40 and name HD1%) 2.300 .700 .700 peak 114 spectrum 1 weight .10000E+01 volume .58710E-02 ppm1 1.695 ppm2 .829 CV 1 ASSI { 115} (( segid " " and resid 40 and name HB )) ( segid " " and resid 40 and name HG2%) 2.300 .600 .600 peak 115 spectrum 1 weight .10000E+01 volume .72979E-02 ppm1 1.695 ppm2 .663 CV 1 ASSI { 116} (( segid " " and resid 40 and name HG12)) ( segid " " and resid 40 and name HG2%) 2.400 .700 .700 peak 116 spectrum 1 weight .10000E+01 volume .53840E-02 ppm1 1.337 ppm2 .660 CV 1 ASSI { 117} (( segid " " and resid 40 and name HG13)) ( segid " " and resid 40 and name HG2%) 2.600 .800 .800 peak 117 spectrum 1 weight .10000E+01 volume .31859E-02 ppm1 1.021 ppm2 .662 CV 1 ASSI { 118} ( segid " " and resid 40 and name HG2%) (( segid " " and resid 42 and name HE1 )) 2.700 .900 .900 peak 118 spectrum 1 weight .10000E+01 volume .25679E-02 ppm1 .666 ppm2 8.325 CV 1 ASSI { 119} (( segid " " and resid 41 and name HB )) ( segid " " and resid 50 and name HD2%) 2.800 1.000 1.000 peak 119 spectrum 1 weight .10000E+01 volume .20520E-02 ppm1 2.050 ppm2 .474 CV 1 ASSI { 120} ( segid " " and resid 41 and name HG1%) ( segid " " and resid 39 and name HD% ) 2.200 .600 .600 peak 120 spectrum 1 weight .10000E+01 volume .77667E-02 ppm1 .849 ppm2 7.028 CV 1 OR { 120} ( segid " " and resid 41 and name HG2%) ( segid " " and resid 39 and name HD% ) ASSI { 121} ( segid " " and resid 41 and name HG1%) ( segid " " and resid 39 and name HE% ) 2.600 .800 .800 peak 121 spectrum 1 weight .10000E+01 volume .31442E-02 ppm1 .849 ppm2 7.130 CV 1 OR { 121} ( segid " " and resid 41 and name HG2%) ( segid " " and resid 39 and name HE% ) ASSI { 122} ( segid " " and resid 41 and name HG1%) ( segid " " and resid 50 and name HD2%) 2.400 .700 .700 peak 122 spectrum 1 weight .10000E+01 volume .54723E-02 ppm1 .850 ppm2 .475 CV 1 OR { 122} ( segid " " and resid 41 and name HG2%) ( segid " " and resid 50 and name HD2%) ASSI { 123} (( segid " " and resid 42 and name HA )) (( segid " " and resid 42 and name HD2 )) 2.600 .900 .900 peak 123 spectrum 1 weight .10000E+01 volume .28568E-02 ppm1 4.893 ppm2 7.290 CV 1 ASSI { 125} (( segid " " and resid 42 and name HB2 )) ( segid " " and resid 43 and name HG2%) 2.800 1.000 1.000 peak 125 spectrum 1 weight .10000E+01 volume .20599E-02 ppm1 3.423 ppm2 1.233 CV 1 ASSI { 126} (( segid " " and resid 42 and name HB3 )) (( segid " " and resid 42 and name HD2 )) 2.800 1.000 1.000 peak 126 spectrum 1 weight .10000E+01 volume .18280E-02 ppm1 3.128 ppm2 7.291 CV 1 ASSI { 127} (( segid " " and resid 42 and name HB3 )) ( segid " " and resid 43 and name HG2%) 2.700 .900 .900 peak 127 spectrum 1 weight .10000E+01 volume .22456E-02 ppm1 3.140 ppm2 1.233 CV 1 ASSI { 128} (( segid " " and resid 43 and name HA )) ( segid " " and resid 43 and name HG2%) 2.200 .600 .600 peak 128 spectrum 1 weight .10000E+01 volume .79463E-02 ppm1 4.834 ppm2 1.235 CV 1 ASSI { 129} (( segid " " and resid 43 and name HB )) ( segid " " and resid 43 and name HG2%) 2.500 .800 .800 peak 129 spectrum 1 weight .10000E+01 volume .41120E-02 ppm1 4.681 ppm2 1.233 CV 1 ASSI { 130} (( segid " " and resid 47 and name HA )) ( segid " " and resid 50 and name HD1%) 3.200 1.300 1.300 peak 130 spectrum 1 weight .10000E+01 volume .87090E-03 ppm1 3.947 ppm2 .688 CV 1 ASSI { 131} (( segid " " and resid 50 and name HA )) ( segid " " and resid 50 and name HD1%) 2.200 .600 .600 peak 131 spectrum 1 weight .10000E+01 volume .82179E-02 ppm1 4.157 ppm2 .689 CV 1 ASSI { 132} (( segid " " and resid 50 and name HA )) ( segid " " and resid 50 and name HD2%) 2.600 .900 .900 peak 132 spectrum 1 weight .10000E+01 volume .28786E-02 ppm1 4.155 ppm2 .478 CV 1 ASSI { 133} (( segid " " and resid 50 and name HB2 )) ( segid " " and resid 50 and name HD1%) 3.100 1.200 1.200 peak 133 spectrum 1 weight .10000E+01 volume .10708E-02 ppm1 1.868 ppm2 .689 CV 1 ASSI { 134} (( segid " " and resid 50 and name HB2 )) ( segid " " and resid 50 and name HD2%) 2.500 .800 .800 peak 134 spectrum 1 weight .10000E+01 volume .43082E-02 ppm1 1.868 ppm2 .474 CV 1 ASSI { 135} (( segid " " and resid 50 and name HB3 )) ( segid " " and resid 50 and name HD1%) 2.300 .700 .700 peak 135 spectrum 1 weight .10000E+01 volume .68212E-02 ppm1 1.712 ppm2 .689 CV 1 ASSI { 136} (( segid " " and resid 50 and name HB3 )) ( segid " " and resid 50 and name HD2%) 2.200 .600 .600 peak 136 spectrum 1 weight .10000E+01 volume .86196E-02 ppm1 1.712 ppm2 .474 CV 1 ASSI { 137} ( segid " " and resid 50 and name HD1%) ( segid " " and resid 39 and name HD% ) 3.100 1.200 1.200 peak 137 spectrum 1 weight .10000E+01 volume .10688E-02 ppm1 .685 ppm2 7.029 CV 1 ASSI { 138} ( segid " " and resid 50 and name HD2%) ( segid " " and resid 39 and name HD% ) 2.400 .700 .700 peak 138 spectrum 1 weight .10000E+01 volume .49476E-02 ppm1 .469 ppm2 7.029 CV 1 ASSI { 139} (( segid " " and resid 50 and name HG )) ( segid " " and resid 50 and name HD1%) 2.800 1.000 1.000 peak 139 spectrum 1 weight .10000E+01 volume .19443E-02 ppm1 1.266 ppm2 .689 CV 1 ASSI { 140} (( segid " " and resid 50 and name HG )) ( segid " " and resid 50 and name HD2%) 2.500 .800 .800 peak 140 spectrum 1 weight .10000E+01 volume .44027E-02 ppm1 1.266 ppm2 .474 CV 1 ASSI { 141} (( segid " " and resid 51 and name HA )) ( segid " " and resid 51 and name HG2%) 2.200 .600 .600 peak 141 spectrum 1 weight .10000E+01 volume .79900E-02 ppm1 3.740 ppm2 .971 CV 1 ASSI { 142} (( segid " " and resid 51 and name HA )) (( segid " " and resid 54 and name HD2 )) 3.000 1.100 1.100 peak 142 spectrum 1 weight .10000E+01 volume .12859E-02 ppm1 3.741 ppm2 7.364 CV 1 ASSI { 143} (( segid " " and resid 51 and name HA )) ( segid " " and resid 121 and name HD1%) 2.700 .900 .900 peak 143 spectrum 1 weight .10000E+01 volume .26909E-02 ppm1 3.734 ppm2 .625 CV 1 ASSI { 144} (( segid " " and resid 51 and name HA )) ( segid " " and resid 121 and name HD2%) 3.400 1.400 1.400 peak 144 spectrum 1 weight .10000E+01 volume .62942E-03 ppm1 3.734 ppm2 .450 CV 1 ASSI { 145} (( segid " " and resid 51 and name HB )) ( segid " " and resid 121 and name HD1%) 2.800 1.000 1.000 peak 145 spectrum 1 weight .10000E+01 volume .18977E-02 ppm1 1.941 ppm2 .626 CV 1 ASSI { 146} (( segid " " and resid 51 and name HB )) ( segid " " and resid 121 and name HD2%) 2.700 .900 .900 peak 146 spectrum 1 weight .10000E+01 volume .23878E-02 ppm1 1.941 ppm2 .451 CV 1 ASSI { 147} (( segid " " and resid 51 and name HG12)) ( segid " " and resid 51 and name HD1%) 2.000 .500 .500 peak 147 spectrum 1 weight .10000E+01 volume .15988E-01 ppm1 1.785 ppm2 .753 CV 1 OR { 147} (( segid " " and resid 51 and name HG13)) ( segid " " and resid 51 and name HD1%) ASSI { 148} (( segid " " and resid 51 and name HG12)) ( segid " " and resid 121 and name HD1%) 3.100 1.200 1.200 peak 148 spectrum 1 weight .10000E+01 volume .10478E-02 ppm1 1.788 ppm2 .626 CV 1 OR { 148} (( segid " " and resid 51 and name HG13)) ( segid " " and resid 121 and name HD1%) ASSI { 149} (( segid " " and resid 51 and name HG13)) ( segid " " and resid 121 and name HD2%) 2.900 1.000 1.000 peak 149 spectrum 1 weight .10000E+01 volume .17407E-02 ppm1 1.788 ppm2 .451 CV 1 OR { 149} (( segid " " and resid 51 and name HG12)) ( segid " " and resid 121 and name HD2%) ASSI { 150} ( segid " " and resid 51 and name HG2%) ( segid " " and resid 51 and name HD1%) 2.000 .500 .500 peak 150 spectrum 1 weight .10000E+01 volume .14996E-01 ppm1 .977 ppm2 .751 CV 1 ASSI { 151} (( segid " " and resid 53 and name HA )) ( segid " " and resid 53 and name HB% ) 2.100 .500 .500 peak 151 spectrum 1 weight .10000E+01 volume .12345E-01 ppm1 4.287 ppm2 1.577 CV 1 ASSI { 152} ( segid " " and resid 53 and name HB% ) ( segid " " and resid 50 and name HD1%) 3.100 1.200 1.200 peak 152 spectrum 1 weight .10000E+01 volume .10151E-02 ppm1 1.578 ppm2 .689 CV 1 ASSI { 153} ( segid " " and resid 53 and name HB% ) ( segid " " and resid 50 and name HD2%) 2.900 1.000 1.000 peak 153 spectrum 1 weight .10000E+01 volume .17859E-02 ppm1 1.580 ppm2 .474 CV 1 ASSI { 156} (( segid " " and resid 54 and name HA )) (( segid " " and resid 57 and name HB3 )) 3.300 1.300 1.300 peak 156 spectrum 1 weight .10000E+01 volume .78560E-03 ppm1 4.923 ppm2 3.439 CV 1 ASSI { 159} (( segid " " and resid 54 and name HB2 )) ( segid " " and resid 121 and name HD1%) 3.000 1.100 1.100 peak 159 spectrum 1 weight .10000E+01 volume .14086E-02 ppm1 3.325 ppm2 .625 CV 1 ASSI { 161} (( segid " " and resid 54 and name HB3 )) ( segid " " and resid 121 and name HD1%) 2.900 1.000 1.000 peak 161 spectrum 1 weight .10000E+01 volume .17159E-02 ppm1 3.082 ppm2 .625 CV 1 ASSI { 165} (( segid " " and resid 57 and name HA )) ( segid " " and resid 60 and name HG2%) 3.000 1.200 1.200 peak 165 spectrum 1 weight .10000E+01 volume .12227E-02 ppm1 4.379 ppm2 1.402 CV 1 ASSI { 166} (( segid " " and resid 57 and name HB2 )) ( segid " " and resid 57 and name HD% ) 2.300 .700 .700 peak 166 spectrum 1 weight .10000E+01 volume .61301E-02 ppm1 3.480 ppm2 7.282 CV 1 ASSI { 167} (( segid " " and resid 57 and name HB3 )) ( segid " " and resid 57 and name HD% ) 2.300 .700 .700 peak 167 spectrum 1 weight .10000E+01 volume .64052E-02 ppm1 3.443 ppm2 7.282 CV 1 ASSI { 168} ( segid " " and resid 57 and name HE% ) (( segid " " and resid 27 and name HE1 )) 3.000 1.100 1.100 peak 168 spectrum 1 weight .10000E+01 volume .14108E-02 ppm1 7.177 ppm2 10.443 CV 1 ASSI { 169} ( segid " " and resid 57 and name HE% ) ( segid " " and resid 57 and name HD% ) 1.900 .400 .400 peak 169 spectrum 1 weight .10000E+01 volume .22601E-01 ppm1 7.170 ppm2 7.279 CV 1 ASSI { 171} (( segid " " and resid 57 and name HZ )) ( segid " " and resid 57 and name HD% ) 2.500 .800 .800 peak 171 spectrum 1 weight .10000E+01 volume .35940E-02 ppm1 6.814 ppm2 7.279 CV 1 ASSI { 172} (( segid " " and resid 58 and name HE2 )) ( segid " " and resid 61 and name HD1%) 2.500 .800 .800 peak 172 spectrum 1 weight .10000E+01 volume .41729E-02 ppm1 3.587 ppm2 .953 CV 1 OR { 172} (( segid " " and resid 58 and name HE3 )) ( segid " " and resid 61 and name HD1%) ASSI { 173} (( segid " " and resid 58 and name HE2 )) ( segid " " and resid 61 and name HD2%) 2.900 1.100 1.100 peak 173 spectrum 1 weight .10000E+01 volume .15801E-02 ppm1 3.587 ppm2 .833 CV 1 OR { 173} (( segid " " and resid 58 and name HE3 )) ( segid " " and resid 61 and name HD2%) ASSI { 174} (( segid " " and resid 60 and name HA )) ( segid " " and resid 60 and name HG2%) 2.300 .600 .600 peak 174 spectrum 1 weight .10000E+01 volume .70824E-02 ppm1 4.657 ppm2 1.404 CV 1 ASSI { 175} (( segid " " and resid 60 and name HB )) ( segid " " and resid 60 and name HG2%) 2.100 .500 .500 peak 175 spectrum 1 weight .10000E+01 volume .12017E-01 ppm1 4.496 ppm2 1.402 CV 1 ASSI { 177} (( segid " " and resid 61 and name HA )) (( segid " " and resid 27 and name HZ2 )) 2.800 1.000 1.000 peak 177 spectrum 1 weight .10000E+01 volume .18754E-02 ppm1 4.457 ppm2 7.364 CV 1 ASSI { 178} (( segid " " and resid 61 and name HA )) ( segid " " and resid 61 and name HD1%) 2.800 1.000 1.000 peak 178 spectrum 1 weight .10000E+01 volume .18701E-02 ppm1 4.446 ppm2 .953 CV 1 ASSI { 179} (( segid " " and resid 61 and name HA )) ( segid " " and resid 61 and name HD2%) 2.400 .700 .700 peak 179 spectrum 1 weight .10000E+01 volume .54973E-02 ppm1 4.445 ppm2 .833 CV 1 ASSI { 180} (( segid " " and resid 61 and name HA )) ( segid " " and resid 64 and name HB% ) 2.400 .700 .700 peak 180 spectrum 1 weight .10000E+01 volume .49568E-02 ppm1 4.445 ppm2 1.367 CV 1 ASSI { 181} (( segid " " and resid 61 and name HA )) (( segid " " and resid 107 and name HH2 )) 2.800 1.000 1.000 peak 181 spectrum 1 weight .10000E+01 volume .20752E-02 ppm1 4.457 ppm2 7.406 CV 1 ASSI { 182} (( segid " " and resid 61 and name HA )) (( segid " " and resid 107 and name HZ2 )) 2.700 .900 .900 peak 182 spectrum 1 weight .10000E+01 volume .24327E-02 ppm1 4.457 ppm2 7.432 CV 1 ASSI { 183} (( segid " " and resid 61 and name HA )) (( segid " " and resid 107 and name HZ3 )) 2.700 .900 .900 peak 183 spectrum 1 weight .10000E+01 volume .27048E-02 ppm1 4.457 ppm2 7.349 CV 1 ASSI { 184} ( segid " " and resid 61 and name HD1%) (( segid " " and resid 27 and name HZ2 )) 2.700 .900 .900 peak 184 spectrum 1 weight .10000E+01 volume .24111E-02 ppm1 .954 ppm2 7.361 CV 1 ASSI { 185} ( segid " " and resid 61 and name HD1%) ( segid " " and resid 57 and name HD% ) 2.900 1.000 1.000 peak 185 spectrum 1 weight .10000E+01 volume .17818E-02 ppm1 .954 ppm2 7.282 CV 1 ASSI { 186} ( segid " " and resid 61 and name HD1%) ( segid " " and resid 57 and name HE% ) 2.600 .800 .800 peak 186 spectrum 1 weight .10000E+01 volume .33782E-02 ppm1 .954 ppm2 7.178 CV 1 ASSI { 187} ( segid " " and resid 61 and name HD1%) (( segid " " and resid 107 and name HZ2 )) 2.500 .800 .800 peak 187 spectrum 1 weight .10000E+01 volume .36172E-02 ppm1 .953 ppm2 7.433 CV 1 ASSI { 188} ( segid " " and resid 61 and name HD2%) (( segid " " and resid 27 and name HH2 )) 2.400 .700 .700 peak 188 spectrum 1 weight .10000E+01 volume .46157E-02 ppm1 .823 ppm2 7.014 CV 1 ASSI { 189} ( segid " " and resid 61 and name HD2%) (( segid " " and resid 27 and name HZ2 )) 2.500 .800 .800 peak 189 spectrum 1 weight .10000E+01 volume .37541E-02 ppm1 .826 ppm2 7.362 CV 1 ASSI { 190} ( segid " " and resid 61 and name HD2%) ( segid " " and resid 57 and name HD% ) 2.800 1.000 1.000 peak 190 spectrum 1 weight .10000E+01 volume .20763E-02 ppm1 .820 ppm2 7.283 CV 1 ASSI { 191} ( segid " " and resid 61 and name HD2%) ( segid " " and resid 57 and name HE% ) 2.700 .900 .900 peak 191 spectrum 1 weight .10000E+01 volume .23643E-02 ppm1 .820 ppm2 7.178 CV 1 ASSI { 192} ( segid " " and resid 61 and name HD2%) (( segid " " and resid 57 and name HZ )) 2.800 1.000 1.000 peak 192 spectrum 1 weight .10000E+01 volume .20507E-02 ppm1 .822 ppm2 6.814 CV 1 ASSI { 193} ( segid " " and resid 61 and name HD2%) (( segid " " and resid 107 and name HZ2 )) 2.600 .800 .800 peak 193 spectrum 1 weight .10000E+01 volume .31191E-02 ppm1 .827 ppm2 7.433 CV 1 ASSI { 194} ( segid " " and resid 64 and name HB% ) ( segid " " and resid 24 and name HD% ) 2.500 .800 .800 peak 194 spectrum 1 weight .10000E+01 volume .35318E-02 ppm1 1.369 ppm2 7.153 CV 1 ASSI { 195} ( segid " " and resid 64 and name HB% ) ( segid " " and resid 24 and name HE% ) 2.500 .800 .800 peak 195 spectrum 1 weight .10000E+01 volume .41202E-02 ppm1 1.369 ppm2 7.192 CV 1 ASSI { 196} ( segid " " and resid 64 and name HB% ) (( segid " " and resid 27 and name HH2 )) 2.800 1.000 1.000 peak 196 spectrum 1 weight .10000E+01 volume .21276E-02 ppm1 1.369 ppm2 7.014 CV 1 ASSI { 197} ( segid " " and resid 64 and name HB% ) (( segid " " and resid 27 and name HZ3 )) 3.000 1.100 1.100 peak 197 spectrum 1 weight .10000E+01 volume .13295E-02 ppm1 1.369 ppm2 6.976 CV 1 ASSI { 198} ( segid " " and resid 64 and name HB% ) (( segid " " and resid 107 and name HH2 )) 2.600 .800 .800 peak 198 spectrum 1 weight .10000E+01 volume .30875E-02 ppm1 1.370 ppm2 7.405 CV 1 ASSI { 199} ( segid " " and resid 64 and name HB% ) (( segid " " and resid 107 and name HZ2 )) 2.600 .800 .800 peak 199 spectrum 1 weight .10000E+01 volume .32690E-02 ppm1 1.370 ppm2 7.433 CV 1 ASSI { 200} ( segid " " and resid 64 and name HB% ) (( segid " " and resid 107 and name HZ3 )) 2.500 .800 .800 peak 200 spectrum 1 weight .10000E+01 volume .40759E-02 ppm1 1.370 ppm2 7.354 CV 1 ASSI { 201} (( segid " " and resid 65 and name HA )) (( segid " " and resid 68 and name HE )) 3.500 1.500 1.500 peak 201 spectrum 1 weight .10000E+01 volume .53682E-03 ppm1 3.612 ppm2 5.830 CV 1 ASSI { 202} (( segid " " and resid 65 and name HA )) (( segid " " and resid 107 and name HH2 )) 2.600 .900 .900 peak 202 spectrum 1 weight .10000E+01 volume .30300E-02 ppm1 3.610 ppm2 7.407 CV 1 ASSI { 203} (( segid " " and resid 65 and name HA )) (( segid " " and resid 107 and name HZ2 )) 2.600 .800 .800 peak 203 spectrum 1 weight .10000E+01 volume .32343E-02 ppm1 3.610 ppm2 7.432 CV 1 ASSI { 204} (( segid " " and resid 65 and name HB2 )) (( segid " " and resid 107 and name HH2 )) 3.200 1.300 1.300 peak 204 spectrum 1 weight .10000E+01 volume .93244E-03 ppm1 2.984 ppm2 7.407 CV 1 ASSI { 205} (( segid " " and resid 65 and name HB2 )) (( segid " " and resid 107 and name HZ2 )) 2.600 .900 .900 peak 205 spectrum 1 weight .10000E+01 volume .30747E-02 ppm1 2.985 ppm2 7.432 CV 1 ASSI { 207} (( segid " " and resid 65 and name HB3 )) (( segid " " and resid 107 and name HZ2 )) 2.700 .900 .900 peak 207 spectrum 1 weight .10000E+01 volume .24873E-02 ppm1 2.777 ppm2 7.432 CV 1 ASSI { 208} (( segid " " and resid 67 and name HA )) ( segid " " and resid 70 and name HB% ) 2.300 .700 .700 peak 208 spectrum 1 weight .10000E+01 volume .64118E-02 ppm1 4.235 ppm2 1.396 CV 1 ASSI { 209} (( segid " " and resid 68 and name HB2 )) ( segid " " and resid 24 and name HE% ) 3.200 1.300 1.300 peak 209 spectrum 1 weight .10000E+01 volume .86178E-03 ppm1 1.832 ppm2 7.191 CV 1 ASSI { 210} (( segid " " and resid 68 and name HB2 )) (( segid " " and resid 24 and name HZ )) 3.000 1.100 1.100 peak 210 spectrum 1 weight .10000E+01 volume .14361E-02 ppm1 1.832 ppm2 7.149 CV 1 ASSI { 211} (( segid " " and resid 68 and name HD3 )) ( segid " " and resid 24 and name HE% ) 3.300 1.400 1.400 peak 211 spectrum 1 weight .10000E+01 volume .75536E-03 ppm1 2.791 ppm2 7.192 CV 1 OR { 211} (( segid " " and resid 68 and name HD2 )) ( segid " " and resid 24 and name HE% ) ASSI { 213} (( segid " " and resid 70 and name HA )) ( segid " " and resid 70 and name HB% ) 2.100 .600 .600 peak 213 spectrum 1 weight .10000E+01 volume .11190E-01 ppm1 4.077 ppm2 1.396 CV 1 ASSI { 214} (( segid " " and resid 70 and name HA )) ( segid " " and resid 73 and name HB% ) 2.200 .600 .600 peak 214 spectrum 1 weight .10000E+01 volume .87061E-02 ppm1 4.075 ppm2 1.570 CV 1 ASSI { 215} (( segid " " and resid 71 and name HA )) ( segid " " and resid 71 and name HD1%) 2.500 .800 .800 peak 215 spectrum 1 weight .10000E+01 volume .35974E-02 ppm1 3.452 ppm2 .396 CV 1 ASSI { 216} (( segid " " and resid 71 and name HA )) ( segid " " and resid 71 and name HG2%) 2.600 .800 .800 peak 216 spectrum 1 weight .10000E+01 volume .33341E-02 ppm1 3.452 ppm2 .559 CV 1 ASSI { 217} (( segid " " and resid 71 and name HA )) ( segid " " and resid 74 and name HG2%) 2.800 1.000 1.000 peak 217 spectrum 1 weight .10000E+01 volume .18309E-02 ppm1 3.452 ppm2 1.193 CV 1 ASSI { 218} (( segid " " and resid 71 and name HB )) ( segid " " and resid 71 and name HD1%) 2.600 .900 .900 peak 218 spectrum 1 weight .10000E+01 volume .29030E-02 ppm1 1.735 ppm2 .396 CV 1 ASSI { 219} (( segid " " and resid 71 and name HB )) ( segid " " and resid 71 and name HG2%) 2.600 .800 .800 peak 219 spectrum 1 weight .10000E+01 volume .32723E-02 ppm1 1.733 ppm2 .559 CV 1 ASSI { 222} (( segid " " and resid 71 and name HG12)) ( segid " " and resid 17 and name HE% ) 3.100 1.200 1.200 peak 222 spectrum 1 weight .10000E+01 volume .11907E-02 ppm1 1.709 ppm2 6.710 CV 1 OR { 222} (( segid " " and resid 71 and name HG13)) ( segid " " and resid 17 and name HE% ) ASSI { 223} (( segid " " and resid 71 and name HG13)) ( segid " " and resid 71 and name HD1%) 2.500 .800 .800 peak 223 spectrum 1 weight .10000E+01 volume .36818E-02 ppm1 1.710 ppm2 .396 CV 1 OR { 223} (( segid " " and resid 71 and name HG12)) ( segid " " and resid 71 and name HD1%) ASSI { 224} ( segid " " and resid 71 and name HG2%) ( segid " " and resid 17 and name HD% ) 2.600 .800 .800 peak 224 spectrum 1 weight .10000E+01 volume .34829E-02 ppm1 .562 ppm2 7.153 CV 1 ASSI { 225} ( segid " " and resid 71 and name HG2%) ( segid " " and resid 17 and name HE% ) 2.600 .800 .800 peak 225 spectrum 1 weight .10000E+01 volume .33960E-02 ppm1 .562 ppm2 6.710 CV 1 ASSI { 226} (( segid " " and resid 72 and name HA )) ( segid " " and resid 17 and name HE% ) 3.400 1.400 1.400 peak 226 spectrum 1 weight .10000E+01 volume .62120E-03 ppm1 4.121 ppm2 6.710 CV 1 ASSI { 227} (( segid " " and resid 72 and name HA )) (( segid " " and resid 75 and name HD2 )) 3.500 1.500 1.500 peak 227 spectrum 1 weight .10000E+01 volume .55458E-03 ppm1 4.120 ppm2 6.554 CV 1 ASSI { 228} ( segid " " and resid 72 and name HD1%) (( segid " " and resid 75 and name HD2 )) 3.300 1.400 1.400 peak 228 spectrum 1 weight .10000E+01 volume .72968E-03 ppm1 .948 ppm2 6.554 CV 1 OR { 228} ( segid " " and resid 72 and name HD2%) (( segid " " and resid 75 and name HD2 )) ASSI { 229} ( segid " " and resid 72 and name HD1%) (( segid " " and resid 75 and name HE1 )) 3.000 1.200 1.200 peak 229 spectrum 1 weight .10000E+01 volume .12055E-02 ppm1 .950 ppm2 7.612 CV 1 OR { 229} ( segid " " and resid 72 and name HD2%) (( segid " " and resid 75 and name HE1 )) ASSI { 230} (( segid " " and resid 72 and name HN )) ( segid " " and resid 17 and name HE% ) 2.700 .900 .900 peak 230 spectrum 1 weight .10000E+01 volume .23860E-02 ppm1 8.134 ppm2 6.710 CV 1 ASSI { 231} (( segid " " and resid 73 and name HA )) ( segid " " and resid 73 and name HB% ) 2.000 .500 .500 peak 231 spectrum 1 weight .10000E+01 volume .14675E-01 ppm1 4.183 ppm2 1.570 CV 1 ASSI { 232} (( segid " " and resid 74 and name HA )) ( segid " " and resid 74 and name HG2%) 2.500 .800 .800 peak 232 spectrum 1 weight .10000E+01 volume .41434E-02 ppm1 3.874 ppm2 1.192 CV 1 ASSI { 233} (( segid " " and resid 74 and name HB )) ( segid " " and resid 74 and name HD1%) 2.300 .700 .700 peak 233 spectrum 1 weight .10000E+01 volume .64510E-02 ppm1 2.231 ppm2 1.059 CV 1 ASSI { 235} ( segid " " and resid 74 and name HG2%) ( segid " " and resid 17 and name HD% ) 2.700 .900 .900 peak 235 spectrum 1 weight .10000E+01 volume .23833E-02 ppm1 1.187 ppm2 7.152 CV 1 ASSI { 236} (( segid " " and resid 75 and name HA )) (( segid " " and resid 14 and name HD2 )) 3.200 1.300 1.300 peak 236 spectrum 1 weight .10000E+01 volume .92291E-03 ppm1 4.014 ppm2 6.790 CV 1 ASSI { 237} (( segid " " and resid 75 and name HA )) (( segid " " and resid 75 and name HD2 )) 2.700 .900 .900 peak 237 spectrum 1 weight .10000E+01 volume .22790E-02 ppm1 4.001 ppm2 6.554 CV 1 ASSI { 238} (( segid " " and resid 75 and name HA )) ( segid " " and resid 78 and name HB% ) 2.400 .700 .700 peak 238 spectrum 1 weight .10000E+01 volume .44986E-02 ppm1 4.013 ppm2 1.305 CV 1 ASSI { 239} (( segid " " and resid 75 and name HB2 )) ( segid " " and resid 17 and name HD% ) 2.600 .800 .800 peak 239 spectrum 1 weight .10000E+01 volume .31576E-02 ppm1 3.355 ppm2 7.153 CV 1 ASSI { 242} (( segid " " and resid 75 and name HB3 )) ( segid " " and resid 17 and name HD% ) 2.800 1.000 1.000 peak 242 spectrum 1 weight .10000E+01 volume .20419E-02 ppm1 3.054 ppm2 7.153 CV 1 ASSI { 243} (( segid " " and resid 75 and name HB3 )) ( segid " " and resid 17 and name HE% ) 2.900 1.000 1.000 peak 243 spectrum 1 weight .10000E+01 volume .17569E-02 ppm1 3.061 ppm2 6.708 CV 1 ASSI { 244} (( segid " " and resid 75 and name HB3 )) ( segid " " and resid 74 and name HG2%) 3.100 1.200 1.200 peak 244 spectrum 1 weight .10000E+01 volume .99530E-03 ppm1 3.066 ppm2 1.194 CV 1 ASSI { 246} (( segid " " and resid 75 and name HE1 )) ( segid " " and resid 17 and name HE% ) 3.100 1.200 1.200 peak 246 spectrum 1 weight .10000E+01 volume .10036E-02 ppm1 7.621 ppm2 6.718 CV 1 ASSI { 247} (( segid " " and resid 76 and name HN )) (( segid " " and resid 75 and name HD2 )) 3.300 1.400 1.400 peak 247 spectrum 1 weight .10000E+01 volume .70758E-03 ppm1 8.262 ppm2 6.553 CV 1 ASSI { 248} (( segid " " and resid 78 and name HA )) ( segid " " and resid 10 and name HG2%) 2.500 .800 .800 peak 248 spectrum 1 weight .10000E+01 volume .41535E-02 ppm1 3.816 ppm2 .789 CV 1 ASSI { 249} (( segid " " and resid 78 and name HA )) ( segid " " and resid 78 and name HB% ) 2.200 .600 .600 peak 249 spectrum 1 weight .10000E+01 volume .87414E-02 ppm1 3.817 ppm2 1.306 CV 1 ASSI { 250} ( segid " " and resid 78 and name HB% ) ( segid " " and resid 10 and name HD1%) 2.300 .700 .700 peak 250 spectrum 1 weight .10000E+01 volume .60381E-02 ppm1 1.298 ppm2 .476 CV 1 ASSI { 251} ( segid " " and resid 78 and name HB% ) (( segid " " and resid 14 and name HD2 )) 2.800 1.000 1.000 peak 251 spectrum 1 weight .10000E+01 volume .20351E-02 ppm1 1.303 ppm2 6.793 CV 1 ASSI { 253} (( segid " " and resid 79 and name HA )) ( segid " " and resid 82 and name HB% ) 2.100 .600 .600 peak 253 spectrum 1 weight .10000E+01 volume .99481E-02 ppm1 3.898 ppm2 1.515 CV 1 ASSI { 254} (( segid " " and resid 79 and name HB2 )) (( segid " " and resid 75 and name HE1 )) 2.800 1.000 1.000 peak 254 spectrum 1 weight .10000E+01 volume .21567E-02 ppm1 2.151 ppm2 7.610 CV 1 ASSI { 255} (( segid " " and resid 79 and name HB3 )) (( segid " " and resid 75 and name HE1 )) 2.800 1.000 1.000 peak 255 spectrum 1 weight .10000E+01 volume .18754E-02 ppm1 2.085 ppm2 7.608 CV 1 ASSI { 256} (( segid " " and resid 79 and name HE22)) (( segid " " and resid 79 and name HE21)) 1.900 .400 .400 peak 256 spectrum 1 weight .10000E+01 volume .21753E-01 ppm1 6.829 ppm2 7.430 CV 1 ASSI { 257} (( segid " " and resid 79 and name HG2 )) (( segid " " and resid 75 and name HE1 )) 2.800 1.000 1.000 peak 257 spectrum 1 weight .10000E+01 volume .20615E-02 ppm1 2.280 ppm2 7.610 CV 1 OR { 257} (( segid " " and resid 79 and name HG3 )) (( segid " " and resid 75 and name HE1 )) ASSI { 258} (( segid " " and resid 81 and name HA )) ( segid " " and resid 10 and name HG2%) 2.900 1.100 1.100 peak 258 spectrum 1 weight .10000E+01 volume .15939E-02 ppm1 3.506 ppm2 .790 CV 1 ASSI { 259} (( segid " " and resid 81 and name HA )) ( segid " " and resid 81 and name HD1%) 2.500 .800 .800 peak 259 spectrum 1 weight .10000E+01 volume .40064E-02 ppm1 3.506 ppm2 .815 CV 1 ASSI { 260} (( segid " " and resid 81 and name HG12)) ( segid " " and resid 10 and name HD1%) 2.400 .700 .700 peak 260 spectrum 1 weight .10000E+01 volume .46971E-02 ppm1 1.808 ppm2 .476 CV 1 ASSI { 261} (( segid " " and resid 81 and name HG13)) ( segid " " and resid 10 and name HD1%) 2.100 .600 .600 peak 261 spectrum 1 weight .10000E+01 volume .10240E-01 ppm1 1.754 ppm2 .476 CV 1 ASSI { 262} ( segid " " and resid 81 and name HG2%) ( segid " " and resid 10 and name HD1%) 2.600 .900 .900 peak 262 spectrum 1 weight .10000E+01 volume .28886E-02 ppm1 1.000 ppm2 .476 CV 1 ASSI { 263} (( segid " " and resid 82 and name HA )) ( segid " " and resid 10 and name HD1%) 2.400 .700 .700 peak 263 spectrum 1 weight .10000E+01 volume .54106E-02 ppm1 3.923 ppm2 .476 CV 1 ASSI { 264} (( segid " " and resid 85 and name HD22)) (( segid " " and resid 85 and name HD21)) 2.500 .800 .800 peak 264 spectrum 1 weight .10000E+01 volume .40640E-02 ppm1 7.231 ppm2 8.008 CV 1 ASSI { 265} (( segid " " and resid 86 and name HA )) (( segid " " and resid 86 and name HD2 )) 2.900 1.000 1.000 peak 265 spectrum 1 weight .10000E+01 volume .16521E-02 ppm1 4.236 ppm2 7.146 CV 1 ASSI { 266} (( segid " " and resid 89 and name HA )) ( segid " " and resid 89 and name HD2%) 2.300 .700 .700 peak 266 spectrum 1 weight .10000E+01 volume .57939E-02 ppm1 4.531 ppm2 .872 CV 1 OR { 266} (( segid " " and resid 89 and name HA )) ( segid " " and resid 89 and name HD1%) ASSI { 267} ( segid " " and resid 89 and name HD1%) (( segid " " and resid 14 and name HE1 )) 2.400 .700 .700 peak 267 spectrum 1 weight .10000E+01 volume .55797E-02 ppm1 .890 ppm2 7.499 CV 1 OR { 267} ( segid " " and resid 89 and name HD2%) (( segid " " and resid 14 and name HE1 )) ASSI { 268} (( segid " " and resid 93 and name HA )) (( segid " " and resid 14 and name HE1 )) 3.200 1.200 1.200 peak 268 spectrum 1 weight .10000E+01 volume .98791E-03 ppm1 3.454 ppm2 7.496 CV 1 ASSI { 269} (( segid " " and resid 93 and name HB2 )) ( segid " " and resid 97 and name HG2%) 3.400 1.400 1.400 peak 269 spectrum 1 weight .10000E+01 volume .62892E-03 ppm1 3.120 ppm2 1.249 CV 1 ASSI { 270} (( segid " " and resid 93 and name HB3 )) ( segid " " and resid 97 and name HG2%) 3.100 1.200 1.200 peak 270 spectrum 1 weight .10000E+01 volume .10318E-02 ppm1 3.034 ppm2 1.248 CV 1 ASSI { 271} (( segid " " and resid 94 and name HB2 )) ( segid " " and resid 95 and name HD% ) 2.500 .800 .800 peak 271 spectrum 1 weight .10000E+01 volume .38306E-02 ppm1 1.707 ppm2 7.041 CV 1 ASSI { 272} (( segid " " and resid 94 and name HB2 )) ( segid " " and resid 95 and name HE% ) 2.900 1.000 1.000 peak 272 spectrum 1 weight .10000E+01 volume .16872E-02 ppm1 1.707 ppm2 6.956 CV 1 ASSI { 273} (( segid " " and resid 94 and name HD3 )) (( segid " " and resid 14 and name HE1 )) 2.900 1.100 1.100 peak 273 spectrum 1 weight .10000E+01 volume .15822E-02 ppm1 4.027 ppm2 7.495 CV 1 ASSI { 274} (( segid " " and resid 94 and name HG2 )) ( segid " " and resid 95 and name HD% ) 3.100 1.200 1.200 peak 274 spectrum 1 weight .10000E+01 volume .11254E-02 ppm1 1.045 ppm2 7.041 CV 1 ASSI { 275} (( segid " " and resid 94 and name HG2 )) ( segid " " and resid 95 and name HE% ) 3.100 1.200 1.200 peak 275 spectrum 1 weight .10000E+01 volume .11941E-02 ppm1 1.045 ppm2 6.955 CV 1 ASSI { 277} (( segid " " and resid 95 and name HA )) ( segid " " and resid 95 and name HD% ) 2.400 .700 .700 peak 277 spectrum 1 weight .10000E+01 volume .50941E-02 ppm1 4.636 ppm2 7.045 CV 1 ASSI { 278} (( segid " " and resid 95 and name HB2 )) ( segid " " and resid 15 and name HD2%) 3.300 1.300 1.300 peak 278 spectrum 1 weight .10000E+01 volume .77796E-03 ppm1 3.294 ppm2 .463 CV 1 OR { 278} (( segid " " and resid 95 and name HB2 )) ( segid " " and resid 15 and name HD1%) ASSI { 279} (( segid " " and resid 95 and name HB2 )) ( segid " " and resid 95 and name HD% ) 2.500 .800 .800 peak 279 spectrum 1 weight .10000E+01 volume .41982E-02 ppm1 3.297 ppm2 7.041 CV 1 ASSI { 281} (( segid " " and resid 95 and name HB3 )) ( segid " " and resid 15 and name HD2%) 3.300 1.400 1.400 peak 281 spectrum 1 weight .10000E+01 volume .70153E-03 ppm1 2.745 ppm2 .463 CV 1 OR { 281} (( segid " " and resid 95 and name HB3 )) ( segid " " and resid 15 and name HD1%) ASSI { 282} (( segid " " and resid 95 and name HB3 )) ( segid " " and resid 95 and name HD% ) 2.600 .800 .800 peak 282 spectrum 1 weight .10000E+01 volume .32398E-02 ppm1 2.750 ppm2 7.044 CV 1 ASSI { 284} ( segid " " and resid 95 and name HE% ) (( segid " " and resid 12 and name HE22)) 3.200 1.300 1.300 peak 284 spectrum 1 weight .10000E+01 volume .87817E-03 ppm1 6.965 ppm2 6.790 CV 1 ASSI { 285} (( segid " " and resid 96 and name HA )) ( segid " " and resid 96 and name HG2%) 2.600 .900 .900 peak 285 spectrum 1 weight .10000E+01 volume .29533E-02 ppm1 4.847 ppm2 1.254 CV 1 ASSI { 286} (( segid " " and resid 96 and name HB )) ( segid " " and resid 96 and name HG2%) 2.600 .900 .900 peak 286 spectrum 1 weight .10000E+01 volume .29596E-02 ppm1 4.406 ppm2 1.258 CV 1 ASSI { 288} ( segid " " and resid 96 and name HG2%) ( segid " " and resid 17 and name HE% ) 2.500 .800 .800 peak 288 spectrum 1 weight .10000E+01 volume .39580E-02 ppm1 1.255 ppm2 6.709 CV 1 ASSI { 289} (( segid " " and resid 97 and name HA )) ( segid " " and resid 97 and name HG2%) 2.200 .600 .600 peak 289 spectrum 1 weight .10000E+01 volume .97323E-02 ppm1 4.444 ppm2 1.248 CV 1 ASSI { 290} (( segid " " and resid 97 and name HB )) ( segid " " and resid 97 and name HG2%) 2.100 .500 .500 peak 290 spectrum 1 weight .10000E+01 volume .11730E-01 ppm1 4.549 ppm2 1.246 CV 1 ASSI { 291} (( segid " " and resid 98 and name HB )) ( segid " " and resid 17 and name HE% ) 3.400 1.400 1.400 peak 291 spectrum 1 weight .10000E+01 volume .64883E-03 ppm1 2.204 ppm2 6.709 CV 1 ASSI { 292} ( segid " " and resid 98 and name HG1%) ( segid " " and resid 17 and name HE% ) 2.500 .800 .800 peak 292 spectrum 1 weight .10000E+01 volume .37898E-02 ppm1 .927 ppm2 6.710 CV 1 ASSI { 293} ( segid " " and resid 98 and name HG2%) ( segid " " and resid 17 and name HD% ) 2.400 .700 .700 peak 293 spectrum 1 weight .10000E+01 volume .47921E-02 ppm1 .877 ppm2 7.151 CV 1 ASSI { 294} ( segid " " and resid 98 and name HG2%) ( segid " " and resid 17 and name HE% ) 2.900 1.000 1.000 peak 294 spectrum 1 weight .10000E+01 volume .16563E-02 ppm1 .877 ppm2 6.710 CV 1 ASSI { 295} (( segid " " and resid 100 and name HA )) ( segid " " and resid 17 and name HE% ) 3.200 1.200 1.200 peak 295 spectrum 1 weight .10000E+01 volume .98343E-03 ppm1 4.001 ppm2 6.711 CV 1 ASSI { 296} (( segid " " and resid 100 and name HA )) (( segid " " and resid 75 and name HE1 )) 3.000 1.100 1.100 peak 296 spectrum 1 weight .10000E+01 volume .13722E-02 ppm1 4.002 ppm2 7.608 CV 1 ASSI { 297} (( segid " " and resid 100 and name HD2 )) (( segid " " and resid 75 and name HE1 )) 3.100 1.200 1.200 peak 297 spectrum 1 weight .10000E+01 volume .10378E-02 ppm1 3.531 ppm2 7.609 CV 1 ASSI { 298} (( segid " " and resid 100 and name HD2 )) ( segid " " and resid 99 and name HG2%) 2.800 1.000 1.000 peak 298 spectrum 1 weight .10000E+01 volume .20637E-02 ppm1 3.535 ppm2 1.373 CV 1 ASSI { 299} (( segid " " and resid 100 and name HD3 )) ( segid " " and resid 17 and name HE% ) 3.300 1.400 1.400 peak 299 spectrum 1 weight .10000E+01 volume .72236E-03 ppm1 3.425 ppm2 6.707 CV 1 ASSI { 301} (( segid " " and resid 100 and name HD3 )) ( segid " " and resid 99 and name HG2%) 2.800 1.000 1.000 peak 301 spectrum 1 weight .10000E+01 volume .19189E-02 ppm1 3.426 ppm2 1.375 CV 1 ASSI { 302} (( segid " " and resid 101 and name HE22)) (( segid " " and resid 101 and name HE21)) 1.800 .400 .400 peak 302 spectrum 1 weight .10000E+01 volume .28400E-01 ppm1 6.800 ppm2 7.409 CV 1 ASSI { 303} (( segid " " and resid 103 and name HA )) ( segid " " and resid 28 and name HE% ) 2.400 .700 .700 peak 303 spectrum 1 weight .10000E+01 volume .56965E-02 ppm1 3.742 ppm2 2.378 CV 1 ASSI { 304} (( segid " " and resid 103 and name HG12)) ( segid " " and resid 24 and name HE% ) 2.900 1.000 1.000 peak 304 spectrum 1 weight .10000E+01 volume .16964E-02 ppm1 1.709 ppm2 7.192 CV 1 ASSI { 306} ( segid " " and resid 103 and name HG2%) ( segid " " and resid 24 and name HD% ) 2.400 .800 .800 peak 306 spectrum 1 weight .10000E+01 volume .44754E-02 ppm1 .979 ppm2 7.153 CV 1 ASSI { 307} ( segid " " and resid 103 and name HG2%) ( segid " " and resid 24 and name HE% ) 2.500 .800 .800 peak 307 spectrum 1 weight .10000E+01 volume .39126E-02 ppm1 .978 ppm2 7.192 CV 1 ASSI { 309} (( segid " " and resid 104 and name HD22)) (( segid " " and resid 104 and name HD21)) 2.300 .700 .700 peak 309 spectrum 1 weight .10000E+01 volume .61671E-02 ppm1 6.163 ppm2 7.322 CV 1 ASSI { 311} (( segid " " and resid 107 and name HA )) (( segid " " and resid 107 and name HE3 )) 2.600 .800 .800 peak 311 spectrum 1 weight .10000E+01 volume .33201E-02 ppm1 4.487 ppm2 7.970 CV 1 ASSI { 312} (( segid " " and resid 107 and name HA )) ( segid " " and resid 110 and name HG1%) 2.700 .900 .900 peak 312 spectrum 1 weight .10000E+01 volume .25205E-02 ppm1 4.491 ppm2 .925 CV 1 ASSI { 313} (( segid " " and resid 107 and name HA )) ( segid " " and resid 110 and name HG2%) 3.100 1.200 1.200 peak 313 spectrum 1 weight .10000E+01 volume .10707E-02 ppm1 4.491 ppm2 .633 CV 1 ASSI { 314} (( segid " " and resid 107 and name HB2 )) (( segid " " and resid 107 and name HD1 )) 2.700 .900 .900 peak 314 spectrum 1 weight .10000E+01 volume .26317E-02 ppm1 3.629 ppm2 7.269 CV 1 ASSI { 315} (( segid " " and resid 107 and name HB2 )) (( segid " " and resid 107 and name HE3 )) 2.900 1.000 1.000 peak 315 spectrum 1 weight .10000E+01 volume .16391E-02 ppm1 3.629 ppm2 7.970 CV 1 ASSI { 316} (( segid " " and resid 107 and name HB3 )) (( segid " " and resid 107 and name HD1 )) 2.600 .800 .800 peak 316 spectrum 1 weight .10000E+01 volume .31004E-02 ppm1 3.555 ppm2 7.269 CV 1 ASSI { 318} (( segid " " and resid 107 and name HE3 )) ( segid " " and resid 24 and name HE% ) 2.800 1.000 1.000 peak 318 spectrum 1 weight .10000E+01 volume .19006E-02 ppm1 7.966 ppm2 7.193 CV 1 ASSI { 319} (( segid " " and resid 107 and name HE3 )) (( segid " " and resid 24 and name HZ )) 2.800 1.000 1.000 peak 319 spectrum 1 weight .10000E+01 volume .19302E-02 ppm1 7.966 ppm2 7.147 CV 1 ASSI { 320} (( segid " " and resid 107 and name HE3 )) (( segid " " and resid 27 and name HH2 )) 3.200 1.300 1.300 peak 320 spectrum 1 weight .10000E+01 volume .87992E-03 ppm1 7.966 ppm2 7.020 CV 1 ASSI { 321} (( segid " " and resid 107 and name HE3 )) (( segid " " and resid 27 and name HZ3 )) 3.100 1.200 1.200 peak 321 spectrum 1 weight .10000E+01 volume .10067E-02 ppm1 7.966 ppm2 6.973 CV 1 ASSI { 322} (( segid " " and resid 107 and name HE3 )) (( segid " " and resid 107 and name HH2 )) 2.900 1.000 1.000 peak 322 spectrum 1 weight .10000E+01 volume .16601E-02 ppm1 7.966 ppm2 7.406 CV 1 ASSI { 323} (( segid " " and resid 107 and name HE3 )) (( segid " " and resid 107 and name HZ2 )) 2.800 1.000 1.000 peak 323 spectrum 1 weight .10000E+01 volume .20087E-02 ppm1 7.966 ppm2 7.433 CV 1 ASSI { 324} (( segid " " and resid 107 and name HE3 )) (( segid " " and resid 107 and name HZ3 )) 2.600 .900 .900 peak 324 spectrum 1 weight .10000E+01 volume .29454E-02 ppm1 7.966 ppm2 7.354 CV 1 ASSI { 326} (( segid " " and resid 108 and name HA )) (( segid " " and resid 107 and name HD1 )) 2.500 .800 .800 peak 326 spectrum 1 weight .10000E+01 volume .36938E-02 ppm1 3.922 ppm2 7.270 CV 1 ASSI { 328} (( segid " " and resid 110 and name HA )) ( segid " " and resid 35 and name HD2%) 2.800 1.000 1.000 peak 328 spectrum 1 weight .10000E+01 volume .21971E-02 ppm1 3.218 ppm2 .654 CV 1 ASSI { 329} (( segid " " and resid 110 and name HA )) ( segid " " and resid 110 and name HG1%) 2.200 .600 .600 peak 329 spectrum 1 weight .10000E+01 volume .78009E-02 ppm1 3.216 ppm2 .924 CV 1 ASSI { 330} (( segid " " and resid 110 and name HA )) ( segid " " and resid 110 and name HG2%) 2.500 .800 .800 peak 330 spectrum 1 weight .10000E+01 volume .39083E-02 ppm1 3.218 ppm2 .632 CV 1 ASSI { 331} (( segid " " and resid 110 and name HB )) ( segid " " and resid 110 and name HG2%) 2.500 .800 .800 peak 331 spectrum 1 weight .10000E+01 volume .37974E-02 ppm1 2.150 ppm2 .632 CV 1 ASSI { 332} ( segid " " and resid 110 and name HG1%) (( segid " " and resid 57 and name HZ )) 3.200 1.200 1.200 peak 332 spectrum 1 weight .10000E+01 volume .97925E-03 ppm1 .929 ppm2 6.814 CV 1 ASSI { 334} ( segid " " and resid 110 and name HG2%) (( segid " " and resid 27 and name HZ3 )) 3.300 1.400 1.400 peak 334 spectrum 1 weight .10000E+01 volume .70583E-03 ppm1 .641 ppm2 6.976 CV 1 ASSI { 335} ( segid " " and resid 110 and name HG2%) (( segid " " and resid 107 and name HE3 )) 3.100 1.200 1.200 peak 335 spectrum 1 weight .10000E+01 volume .10191E-02 ppm1 .639 ppm2 7.969 CV 1 ASSI { 337} (( segid " " and resid 111 and name HA )) ( segid " " and resid 114 and name HG1%) 2.900 1.000 1.000 peak 337 spectrum 1 weight .10000E+01 volume .17363E-02 ppm1 3.685 ppm2 1.301 CV 1 ASSI { 340} (( segid " " and resid 111 and name HE22)) (( segid " " and resid 107 and name HE1 )) 3.300 1.300 1.300 peak 340 spectrum 1 weight .10000E+01 volume .80528E-03 ppm1 5.603 ppm2 10.220 CV 1 ASSI { 341} (( segid " " and resid 111 and name HE22)) (( segid " " and resid 107 and name HZ2 )) 3.100 1.200 1.200 peak 341 spectrum 1 weight .10000E+01 volume .11766E-02 ppm1 5.603 ppm2 7.433 CV 1 ASSI { 343} (( segid " " and resid 111 and name HG2 )) (( segid " " and resid 107 and name HD1 )) 2.900 1.000 1.000 peak 343 spectrum 1 weight .10000E+01 volume .16368E-02 ppm1 1.890 ppm2 7.270 CV 1 ASSI { 345} (( segid " " and resid 111 and name HG3 )) (( segid " " and resid 107 and name HD1 )) 2.800 1.000 1.000 peak 345 spectrum 1 weight .10000E+01 volume .18379E-02 ppm1 1.605 ppm2 7.271 CV 1 ASSI { 347} (( segid " " and resid 112 and name HE22)) (( segid " " and resid 112 and name HE21)) 1.800 .400 .400 peak 347 spectrum 1 weight .10000E+01 volume .25109E-01 ppm1 6.815 ppm2 7.514 CV 1 ASSI { 348} (( segid " " and resid 114 and name HA )) (( segid " " and resid 54 and name HE1 )) 2.500 .800 .800 peak 348 spectrum 1 weight .10000E+01 volume .40168E-02 ppm1 3.869 ppm2 7.433 CV 1 ASSI { 349} (( segid " " and resid 114 and name HA )) ( segid " " and resid 114 and name HG1%) 2.300 .600 .600 peak 349 spectrum 1 weight .10000E+01 volume .70047E-02 ppm1 3.864 ppm2 1.301 CV 1 ASSI { 350} (( segid " " and resid 114 and name HA )) ( segid " " and resid 114 and name HG2%) 2.400 .700 .700 peak 350 spectrum 1 weight .10000E+01 volume .51459E-02 ppm1 3.864 ppm2 1.088 CV 1 ASSI { 351} ( segid " " and resid 114 and name HG1%) (( segid " " and resid 57 and name HZ )) 3.000 1.200 1.200 peak 351 spectrum 1 weight .10000E+01 volume .12193E-02 ppm1 1.290 ppm2 6.814 CV 1 ASSI { 352} ( segid " " and resid 114 and name HG1%) ( segid " " and resid 114 and name HG2%) 2.000 .500 .500 peak 352 spectrum 1 weight .10000E+01 volume .16639E-01 ppm1 1.301 ppm2 1.088 CV 1 ASSI { 354} ( segid " " and resid 114 and name HG2%) (( segid " " and resid 54 and name HE1 )) 2.600 .900 .900 peak 354 spectrum 1 weight .10000E+01 volume .30471E-02 ppm1 1.085 ppm2 7.435 CV 1 ASSI { 355} ( segid " " and resid 114 and name HG2%) ( segid " " and resid 57 and name HD% ) 3.300 1.300 1.300 peak 355 spectrum 1 weight .10000E+01 volume .76861E-03 ppm1 1.084 ppm2 7.282 CV 1 ASSI { 357} (( segid " " and resid 117 and name HA )) ( segid " " and resid 120 and name HB% ) 2.200 .600 .600 peak 357 spectrum 1 weight .10000E+01 volume .85803E-02 ppm1 4.257 ppm2 1.626 CV 1 ASSI { 358} (( segid " " and resid 117 and name HA )) ( segid " " and resid 121 and name HD1%) 2.900 1.100 1.100 peak 358 spectrum 1 weight .10000E+01 volume .16114E-02 ppm1 4.287 ppm2 .624 CV 1 ASSI { 359} (( segid " " and resid 117 and name HD2 )) ( segid " " and resid 121 and name HD1%) 2.800 1.000 1.000 peak 359 spectrum 1 weight .10000E+01 volume .20382E-02 ppm1 3.060 ppm2 .624 CV 1 OR { 359} (( segid " " and resid 117 and name HD3 )) ( segid " " and resid 121 and name HD1%) ASSI { 360} (( segid " " and resid 117 and name HD2 )) ( segid " " and resid 121 and name HD2%) 3.100 1.200 1.200 peak 360 spectrum 1 weight .10000E+01 volume .11842E-02 ppm1 3.060 ppm2 .452 CV 1 OR { 360} (( segid " " and resid 117 and name HD3 )) ( segid " " and resid 121 and name HD2%) ASSI { 361} (( segid " " and resid 117 and name HG2 )) (( segid " " and resid 54 and name HD2 )) 2.600 .900 .900 peak 361 spectrum 1 weight .10000E+01 volume .30023E-02 ppm1 1.632 ppm2 7.366 CV 1 OR { 361} (( segid " " and resid 117 and name HG3 )) (( segid " " and resid 54 and name HD2 )) ASSI { 362} (( segid " " and resid 117 and name HG2 )) (( segid " " and resid 54 and name HE1 )) 2.500 .800 .800 peak 362 spectrum 1 weight .10000E+01 volume .41050E-02 ppm1 1.631 ppm2 7.435 CV 1 OR { 362} (( segid " " and resid 117 and name HG3 )) (( segid " " and resid 54 and name HE1 )) ASSI { 363} (( segid " " and resid 117 and name HG2 )) ( segid " " and resid 121 and name HD1%) 2.800 1.000 1.000 peak 363 spectrum 1 weight .10000E+01 volume .21408E-02 ppm1 1.630 ppm2 .627 CV 1 OR { 363} (( segid " " and resid 117 and name HG3 )) ( segid " " and resid 121 and name HD1%) ASSI { 364} (( segid " " and resid 117 and name HG3 )) ( segid " " and resid 121 and name HD2%) 2.200 .600 .600 peak 364 spectrum 1 weight .10000E+01 volume .88792E-02 ppm1 1.632 ppm2 .450 CV 1 OR { 364} (( segid " " and resid 117 and name HG2 )) ( segid " " and resid 121 and name HD2%) ASSI { 365} (( segid " " and resid 118 and name HA )) (( segid " " and resid 54 and name HD2 )) 2.500 .800 .800 peak 365 spectrum 1 weight .10000E+01 volume .38353E-02 ppm1 4.288 ppm2 7.361 CV 1 ASSI { 366} (( segid " " and resid 119 and name HA )) (( segid " " and resid 119 and name HD2 )) 2.900 1.100 1.100 peak 366 spectrum 1 weight .10000E+01 volume .16134E-02 ppm1 4.275 ppm2 7.172 CV 1 ASSI { 367} (( segid " " and resid 119 and name HB3 )) (( segid " " and resid 119 and name HD2 )) 2.600 .800 .800 peak 367 spectrum 1 weight .10000E+01 volume .31762E-02 ppm1 3.296 ppm2 7.173 CV 1 OR { 367} (( segid " " and resid 119 and name HB2 )) (( segid " " and resid 119 and name HD2 )) ASSI { 368} (( segid " " and resid 120 and name HA )) (( segid " " and resid 119 and name HD2 )) 3.000 1.100 1.100 peak 368 spectrum 1 weight .10000E+01 volume .12949E-02 ppm1 4.209 ppm2 7.172 CV 1 ASSI { 369} (( segid " " and resid 120 and name HA )) ( segid " " and resid 120 and name HB% ) 2.000 .500 .500 peak 369 spectrum 1 weight .10000E+01 volume .13555E-01 ppm1 4.211 ppm2 1.627 CV 1 ASSI { 370} ( segid " " and resid 120 and name HB% ) ( segid " " and resid 39 and name HE% ) 2.600 .800 .800 peak 370 spectrum 1 weight .10000E+01 volume .34646E-02 ppm1 1.630 ppm2 7.132 CV 1 ASSI { 371} ( segid " " and resid 120 and name HB% ) (( segid " " and resid 39 and name HZ )) 2.500 .800 .800 peak 371 spectrum 1 weight .10000E+01 volume .40382E-02 ppm1 1.630 ppm2 7.035 CV 1 ASSI { 372} (( segid " " and resid 121 and name HA )) (( segid " " and resid 39 and name HZ )) 2.800 1.000 1.000 peak 372 spectrum 1 weight .10000E+01 volume .18337E-02 ppm1 3.949 ppm2 7.034 CV 1 ASSI { 373} (( segid " " and resid 121 and name HA )) ( segid " " and resid 121 and name HD1%) 2.800 1.000 1.000 peak 373 spectrum 1 weight .10000E+01 volume .19452E-02 ppm1 3.952 ppm2 .624 CV 1 ASSI { 374} (( segid " " and resid 121 and name HA )) ( segid " " and resid 121 and name HD2%) 2.400 .700 .700 peak 374 spectrum 1 weight .10000E+01 volume .50018E-02 ppm1 3.952 ppm2 .448 CV 1 ASSI { 375} ( segid " " and resid 121 and name HD1%) (( segid " " and resid 54 and name HD2 )) 2.500 .800 .800 peak 375 spectrum 1 weight .10000E+01 volume .38543E-02 ppm1 .628 ppm2 7.365 CV 1 ASSI { 376} ( segid " " and resid 121 and name HD2%) ( segid " " and resid 39 and name HE% ) 2.700 .900 .900 peak 376 spectrum 1 weight .10000E+01 volume .25226E-02 ppm1 .460 ppm2 7.132 CV 1 ASSI { 377} ( segid " " and resid 121 and name HD2%) (( segid " " and resid 39 and name HZ )) 2.300 .700 .700 peak 377 spectrum 1 weight .10000E+01 volume .60332E-02 ppm1 .459 ppm2 7.036 CV 1 ASSI { 379} (( segid " " and resid 124 and name HB2 )) (( segid " " and resid 39 and name HZ )) 3.000 1.100 1.100 peak 379 spectrum 1 weight .10000E+01 volume .14232E-02 ppm1 2.179 ppm2 7.036 CV 1 ASSI { 380} (( segid " " and resid 124 and name HB3 )) ( segid " " and resid 39 and name HE% ) 3.300 1.300 1.300 peak 380 spectrum 1 weight .10000E+01 volume .77795E-03 ppm1 2.048 ppm2 7.134 CV 1 ASSI { 381} (( segid " " and resid 124 and name HB3 )) (( segid " " and resid 39 and name HZ )) 3.000 1.100 1.100 peak 381 spectrum 1 weight .10000E+01 volume .13145E-02 ppm1 2.048 ppm2 7.036 CV 1 ASSI { 382} (( segid " " and resid 124 and name HG2 )) ( segid " " and resid 39 and name HD% ) 3.100 1.200 1.200 peak 382 spectrum 1 weight .10000E+01 volume .10389E-02 ppm1 2.360 ppm2 7.029 CV 1 OR { 382} (( segid " " and resid 124 and name HG3 )) ( segid " " and resid 39 and name HD% ) ASSI { 383} (( segid " " and resid 124 and name HG2 )) ( segid " " and resid 39 and name HE% ) 2.900 1.000 1.000 peak 383 spectrum 1 weight .10000E+01 volume .16979E-02 ppm1 2.360 ppm2 7.134 CV 1 OR { 383} (( segid " " and resid 124 and name HG3 )) ( segid " " and resid 39 and name HE% ) ASSI { 386} (( segid " " and resid 129 and name HE22)) (( segid " " and resid 129 and name HE21)) 1.700 .400 .500 peak 386 spectrum 1 weight .10000E+01 volume .42934E-01 ppm1 6.788 ppm2 7.450 CV 1 ASSI { 399} ( segid " " and resid 28 and name HE% ) ( segid " " and resid 24 and name HD% ) 2.500 .800 .800 peak 399 spectrum 1 weight .10000E+01 volume .42545E-02 ppm1 2.384 ppm2 7.153 CV 1 OR { 399} (( segid " " and resid 28 and name HG2 )) ( segid " " and resid 24 and name HD% ) ASSI { 401} (( segid " " and resid 28 and name HG2 )) ( segid " " and resid 24 and name HE% ) 2.800 1.000 1.000 peak 401 spectrum 1 weight .10000E+01 volume .20668E-02 ppm1 2.386 ppm2 7.191 CV 1 OR { 401} ( segid " " and resid 28 and name HE% ) ( segid " " and resid 24 and name HE% ) ASSI { 3} (( segid " " and resid 8 and name HA )) (( segid " " and resid 11 and name HB2 )) 2.600 .800 .800 peak 3 spectrum 2 weight .10000E+01 volume .34204E-02 ppm1 4.145 ppm2 2.851 CV 1 OR { 3} (( segid " " and resid 8 and name HA )) (( segid " " and resid 11 and name HB3 )) ASSI { 5} ( segid " " and resid 10 and name HD1%) (( segid " " and resid 14 and name HE1 )) 2.300 .600 .600 peak 5 spectrum 2 weight .10000E+01 volume .70089E-02 ppm1 .485 ppm2 7.474 CV 1 ASSI { 6} (( segid " " and resid 11 and name HA )) (( segid " " and resid 14 and name HB2 )) 3.600 1.600 1.600 peak 6 spectrum 2 weight .10000E+01 volume .47063E-03 ppm1 4.573 ppm2 3.864 CV 1 ASSI { 7} (( segid " " and resid 11 and name HA )) (( segid " " and resid 14 and name HB3 )) 2.900 1.100 1.100 peak 7 spectrum 2 weight .10000E+01 volume .15175E-02 ppm1 4.574 ppm2 3.345 CV 1 ASSI { 8} (( segid " " and resid 11 and name HA )) ( segid " " and resid 95 and name HD% ) 2.800 1.000 1.000 peak 8 spectrum 2 weight .10000E+01 volume .21185E-02 ppm1 4.575 ppm2 7.045 CV 1 ASSI { 9} (( segid " " and resid 11 and name HA )) ( segid " " and resid 95 and name HE% ) 2.700 .900 .900 peak 9 spectrum 2 weight .10000E+01 volume .24585E-02 ppm1 4.575 ppm2 6.959 CV 1 ASSI { 11} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HE1 )) 3.200 1.300 1.300 peak 11 spectrum 2 weight .10000E+01 volume .89927E-03 ppm1 4.560 ppm2 7.474 CV 1 ASSI { 12} (( segid " " and resid 14 and name HA )) (( segid " " and resid 17 and name HB2 )) 2.900 1.100 1.100 peak 12 spectrum 2 weight .10000E+01 volume .15175E-02 ppm1 4.574 ppm2 3.344 CV 1 ASSI { 13} (( segid " " and resid 14 and name HA )) (( segid " " and resid 17 and name HB3 )) 3.300 1.400 1.400 peak 13 spectrum 2 weight .10000E+01 volume .69279E-03 ppm1 4.573 ppm2 3.198 CV 1 ASSI { 19} (( segid " " and resid 15 and name HA )) (( segid " " and resid 95 and name HB2 )) 3.400 1.500 1.500 peak 19 spectrum 2 weight .10000E+01 volume .59198E-03 ppm1 3.897 ppm2 3.282 CV 1 ASSI { 20} (( segid " " and resid 15 and name HA )) (( segid " " and resid 95 and name HB3 )) 3.300 1.400 1.400 peak 20 spectrum 2 weight .10000E+01 volume .74308E-03 ppm1 3.898 ppm2 2.758 CV 1 ASSI { 23} (( segid " " and resid 15 and name HB3 )) ( segid " " and resid 95 and name HD% ) 3.400 1.400 1.400 peak 23 spectrum 2 weight .10000E+01 volume .65195E-03 ppm1 1.501 ppm2 7.043 CV 1 ASSI { 26} ( segid " " and resid 15 and name HD2%) ( segid " " and resid 95 and name HE% ) 2.600 .800 .800 peak 26 spectrum 2 weight .10000E+01 volume .32816E-02 ppm1 .459 ppm2 6.958 CV 1 OR { 26} ( segid " " and resid 15 and name HD1%) ( segid " " and resid 95 and name HE% ) ASSI { 27} (( segid " " and resid 15 and name HG )) ( segid " " and resid 95 and name HD% ) 3.100 1.200 1.200 peak 27 spectrum 2 weight .10000E+01 volume .10068E-02 ppm1 1.371 ppm2 7.042 CV 1 ASSI { 32} (( segid " " and resid 21 and name HA )) ( segid " " and resid 17 and name HE% ) 3.000 1.100 1.100 peak 32 spectrum 2 weight .10000E+01 volume .13353E-02 ppm1 3.936 ppm2 6.711 CV 1 ASSI { 33} (( segid " " and resid 21 and name HA )) (( segid " " and resid 24 and name HB2 )) 3.800 1.800 1.800 peak 33 spectrum 2 weight .10000E+01 volume .33336E-03 ppm1 3.923 ppm2 3.472 CV 1 ASSI { 34} (( segid " " and resid 21 and name HA )) (( segid " " and resid 24 and name HB3 )) 3.300 1.400 1.400 peak 34 spectrum 2 weight .10000E+01 volume .70109E-03 ppm1 3.924 ppm2 2.858 CV 1 ASSI { 37} (( segid " " and resid 22 and name HA )) (( segid " " and resid 25 and name HB2 )) 3.000 1.100 1.100 peak 37 spectrum 2 weight .10000E+01 volume .14101E-02 ppm1 4.390 ppm2 3.117 CV 1 ASSI { 38} (( segid " " and resid 22 and name HA )) (( segid " " and resid 25 and name HB3 )) 2.700 .900 .900 peak 38 spectrum 2 weight .10000E+01 volume .23227E-02 ppm1 4.390 ppm2 2.607 CV 1 ASSI { 39} (( segid " " and resid 23 and name HA )) (( segid " " and resid 26 and name HB2 )) 2.700 .900 .900 peak 39 spectrum 2 weight .10000E+01 volume .26817E-02 ppm1 4.573 ppm2 2.967 CV 1 ASSI { 40} (( segid " " and resid 23 and name HA )) (( segid " " and resid 26 and name HB3 )) 2.900 1.100 1.100 peak 40 spectrum 2 weight .10000E+01 volume .15731E-02 ppm1 4.574 ppm2 2.933 CV 1 ASSI { 43} (( segid " " and resid 24 and name HA )) (( segid " " and resid 27 and name HB2 )) 3.500 1.500 1.500 peak 43 spectrum 2 weight .10000E+01 volume .50938E-03 ppm1 4.602 ppm2 3.648 CV 1 ASSI { 44} (( segid " " and resid 24 and name HA )) (( segid " " and resid 27 and name HB3 )) 3.200 1.300 1.300 peak 44 spectrum 2 weight .10000E+01 volume .93849E-03 ppm1 4.603 ppm2 3.409 CV 1 ASSI { 52} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 27 and name HE3 )) 3.000 1.100 1.100 peak 52 spectrum 2 weight .10000E+01 volume .12476E-02 ppm1 3.650 ppm2 7.106 CV 1 ASSI { 54} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 27 and name HE3 )) 2.900 1.000 1.000 peak 54 spectrum 2 weight .10000E+01 volume .16885E-02 ppm1 3.402 ppm2 7.106 CV 1 ASSI { 55} (( segid " " and resid 27 and name HZ2 )) (( segid " " and resid 27 and name HE3 )) 2.800 1.000 1.000 peak 55 spectrum 2 weight .10000E+01 volume .21678E-02 ppm1 7.370 ppm2 7.109 CV 1 ASSI { 57} (( segid " " and resid 27 and name HZ2 )) (( segid " " and resid 27 and name HZ3 )) 2.600 .800 .800 peak 57 spectrum 2 weight .10000E+01 volume .34429E-02 ppm1 7.370 ppm2 6.982 CV 1 ASSI { 58} (( segid " " and resid 27 and name HZ2 )) (( segid " " and resid 57 and name HZ )) 3.000 1.100 1.100 peak 58 spectrum 2 weight .10000E+01 volume .13388E-02 ppm1 7.369 ppm2 6.816 CV 1 ASSI { 60} (( segid " " and resid 28 and name HG2 )) (( segid " " and resid 27 and name HE3 )) 3.100 1.200 1.200 peak 60 spectrum 2 weight .10000E+01 volume .10713E-02 ppm1 2.387 ppm2 7.108 CV 1 ASSI { 63} (( segid " " and resid 31 and name HA )) (( segid " " and resid 34 and name HB2 )) 2.900 1.100 1.100 peak 63 spectrum 2 weight .10000E+01 volume .15238E-02 ppm1 3.762 ppm2 2.537 CV 1 ASSI { 64} (( segid " " and resid 31 and name HA )) (( segid " " and resid 34 and name HB3 )) 2.800 1.000 1.000 peak 64 spectrum 2 weight .10000E+01 volume .21291E-02 ppm1 3.762 ppm2 2.459 CV 1 ASSI { 66} ( segid " " and resid 31 and name HB% ) ( segid " " and resid 57 and name HD% ) 2.900 1.000 1.000 peak 66 spectrum 2 weight .10000E+01 volume .17798E-02 ppm1 .743 ppm2 7.280 CV 1 ASSI { 69} (( segid " " and resid 34 and name HA )) (( segid " " and resid 37 and name HB2 )) 2.700 .900 .900 peak 69 spectrum 2 weight .10000E+01 volume .26378E-02 ppm1 4.288 ppm2 2.717 CV 1 ASSI { 70} (( segid " " and resid 34 and name HA )) (( segid " " and resid 37 and name HB3 )) 3.100 1.200 1.200 peak 70 spectrum 2 weight .10000E+01 volume .11953E-02 ppm1 4.288 ppm2 2.620 CV 1 ASSI { 72} ( segid " " and resid 35 and name HD2%) (( segid " " and resid 54 and name HE1 )) 2.800 1.000 1.000 peak 72 spectrum 2 weight .10000E+01 volume .18066E-02 ppm1 .642 ppm2 7.434 CV 1 ASSI { 76} (( segid " " and resid 39 and name HA )) ( segid " " and resid 50 and name HD2%) 3.500 1.500 1.500 peak 76 spectrum 2 weight .10000E+01 volume .52230E-03 ppm1 4.681 ppm2 .478 CV 1 ASSI { 80} (( segid " " and resid 39 and name HB3 )) ( segid " " and resid 39 and name HE% ) 3.100 1.200 1.200 peak 80 spectrum 2 weight .10000E+01 volume .10118E-02 ppm1 2.883 ppm2 7.135 CV 1 ASSI { 85} (( segid " " and resid 42 and name HB2 )) (( segid " " and resid 42 and name HD2 )) 2.500 .800 .800 peak 85 spectrum 2 weight .10000E+01 volume .40340E-02 ppm1 3.421 ppm2 7.275 CV 1 ASSI { 87} (( segid " " and resid 47 and name HA )) ( segid " " and resid 50 and name HD2%) 2.500 .800 .800 peak 87 spectrum 2 weight .10000E+01 volume .36137E-02 ppm1 3.936 ppm2 .488 CV 1 ASSI { 89} ( segid " " and resid 50 and name HD1%) ( segid " " and resid 39 and name HE% ) 3.900 1.900 1.900 peak 89 spectrum 2 weight .10000E+01 volume .29529E-03 ppm1 .693 ppm2 7.135 CV 1 ASSI { 91} (( segid " " and resid 51 and name HA )) (( segid " " and resid 54 and name HB2 )) 3.500 1.500 1.500 peak 91 spectrum 2 weight .10000E+01 volume .52091E-03 ppm1 3.741 ppm2 3.329 CV 1 ASSI { 92} (( segid " " and resid 51 and name HA )) (( segid " " and resid 54 and name HB3 )) 3.400 1.500 1.500 peak 92 spectrum 2 weight .10000E+01 volume .58228E-03 ppm1 3.742 ppm2 3.074 CV 1 ASSI { 94} ( segid " " and resid 51 and name HG2%) ( segid " " and resid 121 and name HD1%) 2.400 .700 .700 peak 94 spectrum 2 weight .10000E+01 volume .51730E-02 ppm1 .970 ppm2 .632 CV 1 ASSI { 95} ( segid " " and resid 51 and name HG2%) ( segid " " and resid 121 and name HD2%) 2.800 1.000 1.000 peak 95 spectrum 2 weight .10000E+01 volume .18179E-02 ppm1 .970 ppm2 .485 CV 1 ASSI { 96} (( segid " " and resid 52 and name HA )) (( segid " " and resid 55 and name HB2 )) 2.500 .800 .800 peak 96 spectrum 2 weight .10000E+01 volume .35745E-02 ppm1 4.341 ppm2 2.902 CV 1 ASSI { 97} (( segid " " and resid 52 and name HA )) (( segid " " and resid 55 and name HB3 )) 2.700 .900 .900 peak 97 spectrum 2 weight .10000E+01 volume .26025E-02 ppm1 4.341 ppm2 2.681 CV 1 ASSI { 98} (( segid " " and resid 54 and name HA )) (( segid " " and resid 54 and name HD2 )) 3.100 1.200 1.200 peak 98 spectrum 2 weight .10000E+01 volume .11666E-02 ppm1 4.939 ppm2 7.369 CV 1 ASSI { 99} (( segid " " and resid 54 and name HA )) (( segid " " and resid 57 and name HB2 )) 3.000 1.200 1.200 peak 99 spectrum 2 weight .10000E+01 volume .12084E-02 ppm1 4.939 ppm2 3.461 CV 1 ASSI { 101} (( segid " " and resid 54 and name HA )) ( segid " " and resid 57 and name HD% ) 2.700 .900 .900 peak 101 spectrum 2 weight .10000E+01 volume .23042E-02 ppm1 4.939 ppm2 7.279 CV 1 ASSI { 102} (( segid " " and resid 54 and name HB2 )) (( segid " " and resid 54 and name HD2 )) 2.700 .900 .900 peak 102 spectrum 2 weight .10000E+01 volume .25081E-02 ppm1 3.349 ppm2 7.369 CV 1 ASSI { 103} (( segid " " and resid 54 and name HB3 )) (( segid " " and resid 54 and name HD2 )) 2.800 1.000 1.000 peak 103 spectrum 2 weight .10000E+01 volume .21462E-02 ppm1 3.089 ppm2 7.369 CV 1 ASSI { 104} (( segid " " and resid 57 and name HA )) ( segid " " and resid 57 and name HD% ) 2.400 .700 .700 peak 104 spectrum 2 weight .10000E+01 volume .48789E-02 ppm1 4.392 ppm2 7.279 CV 1 ASSI { 105} (( segid " " and resid 57 and name HA )) ( segid " " and resid 57 and name HE% ) 2.900 1.000 1.000 peak 105 spectrum 2 weight .10000E+01 volume .17222E-02 ppm1 4.392 ppm2 7.174 CV 1 ASSI { 108} (( segid " " and resid 60 and name HA )) (( segid " " and resid 63 and name HB2 )) 3.400 1.400 1.400 peak 108 spectrum 2 weight .10000E+01 volume .67918E-03 ppm1 4.669 ppm2 2.709 CV 1 ASSI { 109} (( segid " " and resid 60 and name HA )) (( segid " " and resid 63 and name HB3 )) 3.300 1.400 1.400 peak 109 spectrum 2 weight .10000E+01 volume .68171E-03 ppm1 4.669 ppm2 2.539 CV 1 ASSI { 110} (( segid " " and resid 61 and name HA )) (( segid " " and resid 27 and name HH2 )) 3.400 1.500 1.500 peak 110 spectrum 2 weight .10000E+01 volume .60743E-03 ppm1 4.470 ppm2 7.021 CV 1 ASSI { 127} ( segid " " and resid 64 and name HB% ) (( segid " " and resid 107 and name HE3 )) 2.800 1.000 1.000 peak 127 spectrum 2 weight .10000E+01 volume .18179E-02 ppm1 1.355 ppm2 7.979 CV 1 ASSI { 136} (( segid " " and resid 65 and name HB3 )) (( segid " " and resid 107 and name HH2 )) 3.000 1.100 1.100 peak 136 spectrum 2 weight .10000E+01 volume .12659E-02 ppm1 2.777 ppm2 7.410 CV 1 ASSI { 138} (( segid " " and resid 68 and name HD2 )) (( segid " " and resid 107 and name HD1 )) 3.500 1.500 1.500 peak 138 spectrum 2 weight .10000E+01 volume .53523E-03 ppm1 2.808 ppm2 7.265 CV 1 OR { 138} (( segid " " and resid 68 and name HD3 )) (( segid " " and resid 107 and name HD1 )) ASSI { 139} ( segid " " and resid 71 and name HD1%) ( segid " " and resid 17 and name HE% ) 3.600 1.600 1.600 peak 139 spectrum 2 weight .10000E+01 volume .44687E-03 ppm1 .405 ppm2 6.710 CV 1 ASSI { 140} ( segid " " and resid 71 and name HD1%) ( segid " " and resid 24 and name HD% ) 2.600 .800 .800 peak 140 spectrum 2 weight .10000E+01 volume .31618E-02 ppm1 .407 ppm2 7.161 CV 1 ASSI { 141} ( segid " " and resid 71 and name HD1%) ( segid " " and resid 24 and name HE% ) 3.100 1.200 1.200 peak 141 spectrum 2 weight .10000E+01 volume .11424E-02 ppm1 .407 ppm2 7.200 CV 1 ASSI { 144} (( segid " " and resid 72 and name HA )) (( segid " " and resid 75 and name HB2 )) 3.200 1.300 1.300 peak 144 spectrum 2 weight .10000E+01 volume .87389E-03 ppm1 4.132 ppm2 3.357 CV 1 ASSI { 145} (( segid " " and resid 72 and name HA )) (( segid " " and resid 75 and name HB3 )) 3.400 1.400 1.400 peak 145 spectrum 2 weight .10000E+01 volume .66003E-03 ppm1 4.132 ppm2 3.056 CV 1 ASSI { 146} ( segid " " and resid 74 and name HD1%) ( segid " " and resid 17 and name HD% ) 3.000 1.100 1.100 peak 146 spectrum 2 weight .10000E+01 volume .13600E-02 ppm1 1.061 ppm2 7.159 CV 1 ASSI { 149} ( segid " " and resid 74 and name HG2%) ( segid " " and resid 17 and name HE% ) 3.700 1.700 1.700 peak 149 spectrum 2 weight .10000E+01 volume .40096E-03 ppm1 1.189 ppm2 6.709 CV 1 ASSI { 152} (( segid " " and resid 75 and name HB2 )) ( segid " " and resid 17 and name HE% ) 2.800 1.000 1.000 peak 152 spectrum 2 weight .10000E+01 volume .18107E-02 ppm1 3.364 ppm2 6.711 CV 1 ASSI { 153} (( segid " " and resid 75 and name HB2 )) (( segid " " and resid 75 and name HD2 )) 2.800 1.000 1.000 peak 153 spectrum 2 weight .10000E+01 volume .19284E-02 ppm1 3.365 ppm2 6.549 CV 1 ASSI { 156} (( segid " " and resid 75 and name HB3 )) (( segid " " and resid 75 and name HD2 )) 3.000 1.100 1.100 peak 156 spectrum 2 weight .10000E+01 volume .14338E-02 ppm1 3.064 ppm2 6.549 CV 1 ASSI { 157} (( segid " " and resid 78 and name HA )) ( segid " " and resid 10 and name HD1%) 3.000 1.100 1.100 peak 157 spectrum 2 weight .10000E+01 volume .13254E-02 ppm1 3.820 ppm2 .480 CV 1 ASSI { 159} ( segid " " and resid 78 and name HB% ) (( segid " " and resid 14 and name HE1 )) 3.000 1.100 1.100 peak 159 spectrum 2 weight .10000E+01 volume .13141E-02 ppm1 1.306 ppm2 7.473 CV 1 ASSI { 160} (( segid " " and resid 79 and name HB2 )) (( segid " " and resid 75 and name HD2 )) 3.000 1.100 1.100 peak 160 spectrum 2 weight .10000E+01 volume .12711E-02 ppm1 2.150 ppm2 6.573 CV 1 ASSI { 161} (( segid " " and resid 79 and name HG2 )) (( segid " " and resid 75 and name HD2 )) 3.000 1.100 1.100 peak 161 spectrum 2 weight .10000E+01 volume .13893E-02 ppm1 2.281 ppm2 6.574 CV 1 OR { 161} (( segid " " and resid 79 and name HG3 )) (( segid " " and resid 75 and name HD2 )) ASSI { 162} (( segid " " and resid 82 and name HA )) (( segid " " and resid 85 and name HB2 )) 3.500 1.500 1.500 peak 162 spectrum 2 weight .10000E+01 volume .56568E-03 ppm1 3.900 ppm2 2.843 CV 1 ASSI { 164} (( segid " " and resid 94 and name HA )) ( segid " " and resid 95 and name HD% ) 3.600 1.600 1.600 peak 164 spectrum 2 weight .10000E+01 volume .42356E-03 ppm1 4.859 ppm2 7.046 CV 1 ASSI { 169} (( segid " " and resid 94 and name HG3 )) ( segid " " and resid 95 and name HD% ) 3.400 1.400 1.400 peak 169 spectrum 2 weight .10000E+01 volume .65888E-03 ppm1 1.266 ppm2 7.042 CV 1 ASSI { 172} (( segid " " and resid 95 and name HB2 )) ( segid " " and resid 95 and name HE% ) 2.700 .900 .900 peak 172 spectrum 2 weight .10000E+01 volume .27284E-02 ppm1 3.298 ppm2 6.959 CV 1 ASSI { 174} (( segid " " and resid 95 and name HB3 )) ( segid " " and resid 95 and name HE% ) 2.900 1.000 1.000 peak 174 spectrum 2 weight .10000E+01 volume .16264E-02 ppm1 2.765 ppm2 6.959 CV 1 ASSI { 175} (( segid " " and resid 96 and name HA )) ( segid " " and resid 18 and name HB% ) 2.700 .900 .900 peak 175 spectrum 2 weight .10000E+01 volume .22906E-02 ppm1 4.860 ppm2 1.704 CV 1 ASSI { 176} (( segid " " and resid 96 and name HA )) ( segid " " and resid 98 and name HG1%) 3.000 1.100 1.100 peak 176 spectrum 2 weight .10000E+01 volume .12571E-02 ppm1 4.861 ppm2 .930 CV 1 ASSI { 177} (( segid " " and resid 96 and name HA )) ( segid " " and resid 98 and name HG2%) 3.300 1.400 1.400 peak 177 spectrum 2 weight .10000E+01 volume .68287E-03 ppm1 4.861 ppm2 .869 CV 1 ASSI { 178} ( segid " " and resid 96 and name HG2%) ( segid " " and resid 17 and name HD% ) 2.400 .700 .700 peak 178 spectrum 2 weight .10000E+01 volume .44694E-02 ppm1 1.266 ppm2 7.161 CV 1 ASSI { 180} ( segid " " and resid 98 and name HG1%) ( segid " " and resid 71 and name HG2%) 2.500 .800 .800 peak 180 spectrum 2 weight .10000E+01 volume .36992E-02 ppm1 .928 ppm2 .571 CV 1 ASSI { 181} ( segid " " and resid 98 and name HG2%) ( segid " " and resid 71 and name HD1%) 2.700 .900 .900 peak 181 spectrum 2 weight .10000E+01 volume .22510E-02 ppm1 .878 ppm2 .403 CV 1 ASSI { 182} (( segid " " and resid 99 and name HA )) (( segid " " and resid 75 and name HE1 )) 3.100 1.200 1.200 peak 182 spectrum 2 weight .10000E+01 volume .10928E-02 ppm1 4.732 ppm2 7.601 CV 1 ASSI { 183} (( segid " " and resid 99 and name HA )) (( segid " " and resid 100 and name HD2 )) 3.000 1.200 1.200 peak 183 spectrum 2 weight .10000E+01 volume .12096E-02 ppm1 4.734 ppm2 3.528 CV 1 ASSI { 184} (( segid " " and resid 99 and name HA )) (( segid " " and resid 100 and name HD3 )) 2.900 1.000 1.000 peak 184 spectrum 2 weight .10000E+01 volume .16324E-02 ppm1 4.732 ppm2 3.417 CV 1 ASSI { 186} (( segid " " and resid 100 and name HD2 )) ( segid " " and resid 17 and name HE% ) 3.700 1.700 1.700 peak 186 spectrum 2 weight .10000E+01 volume .40165E-03 ppm1 3.529 ppm2 6.710 CV 1 ASSI { 189} (( segid " " and resid 100 and name HD3 )) (( segid " " and resid 75 and name HE1 )) 3.200 1.300 1.300 peak 189 spectrum 2 weight .10000E+01 volume .87112E-03 ppm1 3.428 ppm2 7.604 CV 1 ASSI { 190} (( segid " " and resid 101 and name HA )) (( segid " " and resid 104 and name HB2 )) 2.700 .900 .900 peak 190 spectrum 2 weight .10000E+01 volume .23510E-02 ppm1 4.107 ppm2 2.888 CV 1 ASSI { 191} (( segid " " and resid 101 and name HA )) (( segid " " and resid 104 and name HB3 )) 2.800 1.000 1.000 peak 191 spectrum 2 weight .10000E+01 volume .19319E-02 ppm1 4.107 ppm2 2.851 CV 1 ASSI { 193} (( segid " " and resid 103 and name HG13)) ( segid " " and resid 24 and name HE% ) 3.000 1.100 1.100 peak 193 spectrum 2 weight .10000E+01 volume .13477E-02 ppm1 1.155 ppm2 7.198 CV 1 ASSI { 196} (( segid " " and resid 104 and name HA )) (( segid " " and resid 107 and name HB2 )) 3.400 1.500 1.500 peak 196 spectrum 2 weight .10000E+01 volume .61273E-03 ppm1 4.861 ppm2 3.638 CV 1 ASSI { 197} (( segid " " and resid 104 and name HA )) (( segid " " and resid 107 and name HB3 )) 3.400 1.400 1.400 peak 197 spectrum 2 weight .10000E+01 volume .65933E-03 ppm1 4.861 ppm2 3.553 CV 1 ASSI { 198} (( segid " " and resid 104 and name HA )) (( segid " " and resid 107 and name HD1 )) 2.700 .900 .900 peak 198 spectrum 2 weight .10000E+01 volume .24558E-02 ppm1 4.861 ppm2 7.265 CV 1 ASSI { 199} (( segid " " and resid 104 and name HA )) (( segid " " and resid 107 and name HE3 )) 3.300 1.300 1.300 peak 199 spectrum 2 weight .10000E+01 volume .78715E-03 ppm1 4.861 ppm2 7.969 CV 1 ASSI { 200} (( segid " " and resid 107 and name HA )) (( segid " " and resid 107 and name HD1 )) 2.800 1.000 1.000 peak 200 spectrum 2 weight .10000E+01 volume .18098E-02 ppm1 4.496 ppm2 7.266 CV 1 ASSI { 206} (( segid " " and resid 107 and name HB3 )) (( segid " " and resid 107 and name HE3 )) 3.200 1.300 1.300 peak 206 spectrum 2 weight .10000E+01 volume .82313E-03 ppm1 3.559 ppm2 7.975 CV 1 ASSI { 209} (( segid " " and resid 107 and name HE3 )) (( segid " " and resid 27 and name HE3 )) 3.200 1.300 1.300 peak 209 spectrum 2 weight .10000E+01 volume .90226E-03 ppm1 7.986 ppm2 7.109 CV 1 ASSI { 216} (( segid " " and resid 108 and name HG2 )) (( segid " " and resid 107 and name HD1 )) 3.000 1.100 1.100 peak 216 spectrum 2 weight .10000E+01 volume .12479E-02 ppm1 2.543 ppm2 7.266 CV 1 ASSI { 217} ( segid " " and resid 110 and name HG1%) (( segid " " and resid 107 and name HE3 )) 3.000 1.100 1.100 peak 217 spectrum 2 weight .10000E+01 volume .12516E-02 ppm1 .935 ppm2 7.985 CV 1 ASSI { 219} ( segid " " and resid 110 and name HG2%) (( segid " " and resid 27 and name HH2 )) 2.900 1.100 1.100 peak 219 spectrum 2 weight .10000E+01 volume .14734E-02 ppm1 .643 ppm2 7.021 CV 1 ASSI { 225} ( segid " " and resid 114 and name HG1%) (( segid " " and resid 54 and name HD2 )) 3.100 1.200 1.200 peak 225 spectrum 2 weight .10000E+01 volume .11288E-02 ppm1 1.308 ppm2 7.369 CV 1 ASSI { 227} ( segid " " and resid 114 and name HG2%) (( segid " " and resid 54 and name HD2 )) 3.300 1.400 1.400 peak 227 spectrum 2 weight .10000E+01 volume .72716E-03 ppm1 1.102 ppm2 7.369 CV 1 ASSI { 230} ( segid " " and resid 114 and name HG2%) ( segid " " and resid 57 and name HE% ) 3.000 1.100 1.100 peak 230 spectrum 2 weight .10000E+01 volume .13252E-02 ppm1 1.103 ppm2 7.174 CV 1 ASSI { 231} (( segid " " and resid 115 and name HA )) (( segid " " and resid 118 and name HB2 )) 2.900 1.000 1.000 peak 231 spectrum 2 weight .10000E+01 volume .16776E-02 ppm1 4.782 ppm2 3.007 CV 1 ASSI { 232} (( segid " " and resid 115 and name HA )) (( segid " " and resid 118 and name HB3 )) 2.900 1.000 1.000 peak 232 spectrum 2 weight .10000E+01 volume .16368E-02 ppm1 4.782 ppm2 2.705 CV 1 ASSI { 233} (( segid " " and resid 117 and name HB3 )) (( segid " " and resid 54 and name HE1 )) 2.900 1.100 1.100 peak 233 spectrum 2 weight .10000E+01 volume .15332E-02 ppm1 1.802 ppm2 7.435 CV 1 ASSI { 237} (( segid " " and resid 118 and name HB2 )) (( segid " " and resid 54 and name HD2 )) 3.000 1.100 1.100 peak 237 spectrum 2 weight .10000E+01 volume .12612E-02 ppm1 3.034 ppm2 7.370 CV 1 ASSI { 238} (( segid " " and resid 118 and name HB3 )) (( segid " " and resid 54 and name HD2 )) 3.300 1.400 1.400 peak 238 spectrum 2 weight .10000E+01 volume .75001E-03 ppm1 2.700 ppm2 7.370 CV 1 ASSI { 248} (( segid " " and resid 124 and name HB2 )) ( segid " " and resid 39 and name HE% ) 2.800 1.000 1.000 peak 248 spectrum 2 weight .10000E+01 volume .18433E-02 ppm1 2.179 ppm2 7.135 CV 1 ASSI { 3} (( segid " " and resid 3 and name HA )) (( segid " " and resid 4 and name HN )) 2.900 1.000 1.000 peak 3 spectrum 3 weight .10000E+01 volume .16400E-02 ppm1 4.302 ppm2 8.619 CV 1 ASSI { 4} ( segid " " and resid 3 and name HG2%) (( segid " " and resid 4 and name HN )) 3.500 1.500 1.500 peak 4 spectrum 3 weight .10000E+01 volume .53148E-03 ppm1 1.253 ppm2 8.619 CV 1 ASSI { 5} (( segid " " and resid 4 and name HA )) (( segid " " and resid 4 and name HN )) 2.700 .900 .900 peak 5 spectrum 3 weight .10000E+01 volume .26033E-02 ppm1 4.065 ppm2 8.622 CV 1 ASSI { 6} (( segid " " and resid 4 and name HB3 )) (( segid " " and resid 4 and name HN )) 2.600 .800 .800 peak 6 spectrum 3 weight .10000E+01 volume .33735E-02 ppm1 2.099 ppm2 8.621 CV 1 OR { 6} (( segid " " and resid 4 and name HB2 )) (( segid " " and resid 4 and name HN )) ASSI { 7} (( segid " " and resid 4 and name HG2 )) (( segid " " and resid 4 and name HN )) 3.200 1.300 1.300 peak 7 spectrum 3 weight .10000E+01 volume .90885E-03 ppm1 2.417 ppm2 8.620 CV 1 ASSI { 8} (( segid " " and resid 4 and name HG3 )) (( segid " " and resid 4 and name HN )) 3.100 1.200 1.200 peak 8 spectrum 3 weight .10000E+01 volume .11279E-02 ppm1 2.335 ppm2 8.620 CV 1 ASSI { 10} (( segid " " and resid 3 and name HA )) (( segid " " and resid 5 and name HN )) 3.300 1.400 1.400 peak 10 spectrum 3 weight .10000E+01 volume .69636E-03 ppm1 4.295 ppm2 8.221 CV 1 ASSI { 11} (( segid " " and resid 4 and name HA )) (( segid " " and resid 5 and name HN )) 3.000 1.100 1.100 peak 11 spectrum 3 weight .10000E+01 volume .14164E-02 ppm1 4.063 ppm2 8.218 CV 1 ASSI { 12} (( segid " " and resid 4 and name HB2 )) (( segid " " and resid 5 and name HN )) 2.800 1.000 1.000 peak 12 spectrum 3 weight .10000E+01 volume .18296E-02 ppm1 2.107 ppm2 8.219 CV 1 OR { 12} (( segid " " and resid 4 and name HB3 )) (( segid " " and resid 5 and name HN )) ASSI { 13} (( segid " " and resid 4 and name HG2 )) (( segid " " and resid 5 and name HN )) 3.500 1.600 1.600 peak 13 spectrum 3 weight .10000E+01 volume .49774E-03 ppm1 2.428 ppm2 8.216 CV 1 ASSI { 14} (( segid " " and resid 4 and name HG3 )) (( segid " " and resid 5 and name HN )) 3.500 1.600 1.600 peak 14 spectrum 3 weight .10000E+01 volume .49552E-03 ppm1 2.343 ppm2 8.222 CV 1 ASSI { 15} (( segid " " and resid 4 and name HN )) (( segid " " and resid 5 and name HN )) 3.600 1.700 1.700 peak 15 spectrum 3 weight .10000E+01 volume .41926E-03 ppm1 8.615 ppm2 8.220 CV 1 ASSI { 16} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HN )) 2.700 .900 .900 peak 16 spectrum 3 weight .10000E+01 volume .23915E-02 ppm1 4.199 ppm2 8.220 CV 1 ASSI { 17} (( segid " " and resid 5 and name HB3 )) (( segid " " and resid 5 and name HN )) 2.500 .800 .800 peak 17 spectrum 3 weight .10000E+01 volume .35327E-02 ppm1 1.898 ppm2 8.221 CV 1 OR { 17} (( segid " " and resid 5 and name HB2 )) (( segid " " and resid 5 and name HN )) ASSI { 18} (( segid " " and resid 5 and name HD2 )) (( segid " " and resid 5 and name HN )) 3.400 1.500 1.500 peak 18 spectrum 3 weight .10000E+01 volume .59307E-03 ppm1 1.723 ppm2 8.221 CV 1 OR { 18} (( segid " " and resid 5 and name HD3 )) (( segid " " and resid 5 and name HN )) ASSI { 19} (( segid " " and resid 5 and name HG2 )) (( segid " " and resid 5 and name HN )) 3.100 1.200 1.200 peak 19 spectrum 3 weight .10000E+01 volume .11335E-02 ppm1 1.544 ppm2 8.220 CV 1 ASSI { 20} (( segid " " and resid 5 and name HG3 )) (( segid " " and resid 5 and name HN )) 3.100 1.200 1.200 peak 20 spectrum 3 weight .10000E+01 volume .10902E-02 ppm1 1.504 ppm2 8.220 CV 1 ASSI { 22} (( segid " " and resid 7 and name HN )) (( segid " " and resid 5 and name HN )) 2.500 .800 .800 peak 22 spectrum 3 weight .10000E+01 volume .35562E-02 ppm1 8.267 ppm2 8.220 CV 1 ASSI { 23} (( segid " " and resid 3 and name HA )) (( segid " " and resid 6 and name HN )) 2.900 1.100 1.100 peak 23 spectrum 3 weight .10000E+01 volume .15497E-02 ppm1 4.307 ppm2 8.223 CV 1 ASSI { 24} (( segid " " and resid 4 and name HA )) (( segid " " and resid 6 and name HN )) 3.100 1.200 1.200 peak 24 spectrum 3 weight .10000E+01 volume .11324E-02 ppm1 4.064 ppm2 8.223 CV 1 ASSI { 25} (( segid " " and resid 4 and name HN )) (( segid " " and resid 6 and name HN )) 3.600 1.600 1.600 peak 25 spectrum 3 weight .10000E+01 volume .44525E-03 ppm1 8.618 ppm2 8.227 CV 1 ASSI { 26} (( segid " " and resid 5 and name HA )) (( segid " " and resid 6 and name HN )) 2.600 .900 .900 peak 26 spectrum 3 weight .10000E+01 volume .29122E-02 ppm1 4.200 ppm2 8.223 CV 1 ASSI { 27} (( segid " " and resid 5 and name HB2 )) (( segid " " and resid 6 and name HN )) 2.800 1.000 1.000 peak 27 spectrum 3 weight .10000E+01 volume .20135E-02 ppm1 1.899 ppm2 8.223 CV 1 OR { 27} (( segid " " and resid 5 and name HB3 )) (( segid " " and resid 6 and name HN )) ASSI { 28} (( segid " " and resid 5 and name HG2 )) (( segid " " and resid 6 and name HN )) 3.000 1.100 1.100 peak 28 spectrum 3 weight .10000E+01 volume .13031E-02 ppm1 1.555 ppm2 8.227 CV 1 ASSI { 29} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HN )) 2.500 .800 .800 peak 29 spectrum 3 weight .10000E+01 volume .36817E-02 ppm1 4.238 ppm2 8.223 CV 1 ASSI { 30} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HN )) 2.700 .900 .900 peak 30 spectrum 3 weight .10000E+01 volume .24008E-02 ppm1 2.153 ppm2 8.223 CV 1 ASSI { 31} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HN )) 2.700 .900 .900 peak 31 spectrum 3 weight .10000E+01 volume .25770E-02 ppm1 1.829 ppm2 8.223 CV 1 ASSI { 32} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 6 and name HN )) 2.700 .900 .900 peak 32 spectrum 3 weight .10000E+01 volume .24773E-02 ppm1 2.452 ppm2 8.227 CV 1 ASSI { 33} (( segid " " and resid 6 and name HG3 )) (( segid " " and resid 6 and name HN )) 2.400 .700 .700 peak 33 spectrum 3 weight .10000E+01 volume .57470E-02 ppm1 2.339 ppm2 8.227 CV 1 ASSI { 34} (( segid " " and resid 7 and name HN )) (( segid " " and resid 6 and name HN )) 2.100 .500 .500 peak 34 spectrum 3 weight .10000E+01 volume .11433E-01 ppm1 8.267 ppm2 8.227 CV 1 ASSI { 40} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 6 and name HE21)) 3.200 1.300 1.300 peak 40 spectrum 3 weight .10000E+01 volume .96652E-03 ppm1 2.452 ppm2 7.196 CV 1 ASSI { 41} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 6 and name HE22)) 3.100 1.200 1.200 peak 41 spectrum 3 weight .10000E+01 volume .11779E-02 ppm1 2.453 ppm2 6.609 CV 1 ASSI { 42} (( segid " " and resid 6 and name HG3 )) (( segid " " and resid 6 and name HE21)) 3.100 1.200 1.200 peak 42 spectrum 3 weight .10000E+01 volume .10625E-02 ppm1 2.340 ppm2 7.196 CV 1 ASSI { 43} (( segid " " and resid 6 and name HG3 )) (( segid " " and resid 6 and name HE22)) 3.300 1.400 1.400 peak 43 spectrum 3 weight .10000E+01 volume .71837E-03 ppm1 2.338 ppm2 6.609 CV 1 ASSI { 44} (( segid " " and resid 3 and name HA )) (( segid " " and resid 7 and name HN )) 3.200 1.300 1.300 peak 44 spectrum 3 weight .10000E+01 volume .91313E-03 ppm1 4.295 ppm2 8.269 CV 1 ASSI { 45} (( segid " " and resid 5 and name HA )) (( segid " " and resid 7 and name HN )) 3.000 1.100 1.100 peak 45 spectrum 3 weight .10000E+01 volume .14261E-02 ppm1 4.199 ppm2 8.269 CV 1 ASSI { 46} (( segid " " and resid 6 and name HA )) (( segid " " and resid 7 and name HN )) 3.000 1.100 1.100 peak 46 spectrum 3 weight .10000E+01 volume .12762E-02 ppm1 4.239 ppm2 8.269 CV 1 ASSI { 47} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 7 and name HN )) 2.900 1.000 1.000 peak 47 spectrum 3 weight .10000E+01 volume .17508E-02 ppm1 2.151 ppm2 8.273 CV 1 ASSI { 48} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 7 and name HN )) 3.400 1.400 1.400 peak 48 spectrum 3 weight .10000E+01 volume .66349E-03 ppm1 2.451 ppm2 8.270 CV 1 ASSI { 49} (( segid " " and resid 6 and name HG3 )) (( segid " " and resid 7 and name HN )) 3.400 1.500 1.500 peak 49 spectrum 3 weight .10000E+01 volume .60976E-03 ppm1 2.340 ppm2 8.270 CV 1 ASSI { 50} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 7 and name HN )) 2.600 .800 .800 peak 50 spectrum 3 weight .10000E+01 volume .32425E-02 ppm1 1.921 ppm2 8.268 CV 1 ASSI { 51} (( segid " " and resid 7 and name HB3 )) (( segid " " and resid 7 and name HN )) 2.500 .800 .800 peak 51 spectrum 3 weight .10000E+01 volume .36109E-02 ppm1 1.783 ppm2 8.268 CV 1 ASSI { 52} ( segid " " and resid 7 and name HD1%) (( segid " " and resid 7 and name HN )) 2.500 .800 .800 peak 52 spectrum 3 weight .10000E+01 volume .36050E-02 ppm1 .926 ppm2 8.268 CV 1 ASSI { 53} ( segid " " and resid 7 and name HD2%) (( segid " " and resid 7 and name HN )) 3.000 1.100 1.100 peak 53 spectrum 3 weight .10000E+01 volume .14279E-02 ppm1 .790 ppm2 8.268 CV 1 ASSI { 54} (( segid " " and resid 7 and name HG )) (( segid " " and resid 7 and name HN )) 2.700 .900 .900 peak 54 spectrum 3 weight .10000E+01 volume .27294E-02 ppm1 1.551 ppm2 8.268 CV 1 ASSI { 58} (( segid " " and resid 4 and name HA )) (( segid " " and resid 8 and name HN )) 2.800 1.000 1.000 peak 58 spectrum 3 weight .10000E+01 volume .18804E-02 ppm1 4.065 ppm2 8.039 CV 1 ASSI { 59} (( segid " " and resid 5 and name HA )) (( segid " " and resid 8 and name HN )) 2.500 .800 .800 peak 59 spectrum 3 weight .10000E+01 volume .42662E-02 ppm1 4.197 ppm2 8.037 CV 1 ASSI { 60} (( segid " " and resid 6 and name HA )) (( segid " " and resid 8 and name HN )) 3.100 1.200 1.200 peak 60 spectrum 3 weight .10000E+01 volume .10693E-02 ppm1 4.240 ppm2 8.037 CV 1 ASSI { 61} (( segid " " and resid 6 and name HN )) (( segid " " and resid 8 and name HN )) 3.200 1.300 1.300 peak 61 spectrum 3 weight .10000E+01 volume .92002E-03 ppm1 8.216 ppm2 8.038 CV 1 ASSI { 62} (( segid " " and resid 7 and name HA )) (( segid " " and resid 8 and name HN )) 2.800 1.000 1.000 peak 62 spectrum 3 weight .10000E+01 volume .18804E-02 ppm1 4.064 ppm2 8.038 CV 1 ASSI { 63} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 8 and name HN )) 2.900 1.100 1.100 peak 63 spectrum 3 weight .10000E+01 volume .16113E-02 ppm1 1.914 ppm2 8.033 CV 1 ASSI { 64} (( segid " " and resid 7 and name HB3 )) (( segid " " and resid 8 and name HN )) 3.100 1.200 1.200 peak 64 spectrum 3 weight .10000E+01 volume .10394E-02 ppm1 1.774 ppm2 8.039 CV 1 ASSI { 65} ( segid " " and resid 7 and name HD1%) (( segid " " and resid 8 and name HN )) 2.900 1.100 1.100 peak 65 spectrum 3 weight .10000E+01 volume .15124E-02 ppm1 .928 ppm2 8.038 CV 1 ASSI { 66} ( segid " " and resid 7 and name HD2%) (( segid " " and resid 8 and name HN )) 3.400 1.400 1.400 peak 66 spectrum 3 weight .10000E+01 volume .65690E-03 ppm1 .791 ppm2 8.038 CV 1 ASSI { 67} (( segid " " and resid 7 and name HG )) (( segid " " and resid 8 and name HN )) 2.800 .900 .900 peak 67 spectrum 3 weight .10000E+01 volume .22096E-02 ppm1 1.550 ppm2 8.038 CV 1 ASSI { 68} (( segid " " and resid 7 and name HN )) (( segid " " and resid 8 and name HN )) 2.700 .900 .900 peak 68 spectrum 3 weight .10000E+01 volume .24399E-02 ppm1 8.269 ppm2 8.039 CV 1 ASSI { 69} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HN )) 2.400 .700 .700 peak 69 spectrum 3 weight .10000E+01 volume .55732E-02 ppm1 4.180 ppm2 8.038 CV 1 ASSI { 70} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 8 and name HN )) 2.900 1.000 1.000 peak 70 spectrum 3 weight .10000E+01 volume .17352E-02 ppm1 2.290 ppm2 8.038 CV 1 ASSI { 71} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 8 and name HN )) 2.400 .700 .700 peak 71 spectrum 3 weight .10000E+01 volume .54019E-02 ppm1 2.174 ppm2 8.038 CV 1 ASSI { 72} (( segid " " and resid 8 and name HG3 )) (( segid " " and resid 8 and name HN )) 2.900 1.000 1.000 peak 72 spectrum 3 weight .10000E+01 volume .16876E-02 ppm1 2.465 ppm2 8.037 CV 1 OR { 72} (( segid " " and resid 8 and name HG2 )) (( segid " " and resid 8 and name HN )) ASSI { 75} (( segid " " and resid 10 and name HN )) (( segid " " and resid 8 and name HN )) 2.900 1.000 1.000 peak 75 spectrum 3 weight .10000E+01 volume .17333E-02 ppm1 8.087 ppm2 8.038 CV 1 ASSI { 76} (( segid " " and resid 5 and name HA )) (( segid " " and resid 9 and name HN )) 2.600 .900 .900 peak 76 spectrum 3 weight .10000E+01 volume .30533E-02 ppm1 4.200 ppm2 7.828 CV 1 ASSI { 77} (( segid " " and resid 6 and name HA )) (( segid " " and resid 9 and name HN )) 2.800 1.000 1.000 peak 77 spectrum 3 weight .10000E+01 volume .21113E-02 ppm1 4.240 ppm2 7.829 CV 1 ASSI { 78} (( segid " " and resid 7 and name HA )) (( segid " " and resid 9 and name HN )) 3.500 1.600 1.600 peak 78 spectrum 3 weight .10000E+01 volume .49467E-03 ppm1 4.065 ppm2 7.828 CV 1 ASSI { 79} (( segid " " and resid 7 and name HN )) (( segid " " and resid 9 and name HN )) 3.100 1.200 1.200 peak 79 spectrum 3 weight .10000E+01 volume .11603E-02 ppm1 8.270 ppm2 7.830 CV 1 ASSI { 80} (( segid " " and resid 8 and name HA )) (( segid " " and resid 9 and name HN )) 2.400 .700 .700 peak 80 spectrum 3 weight .10000E+01 volume .52614E-02 ppm1 4.179 ppm2 7.828 CV 1 ASSI { 81} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 9 and name HN )) 3.000 1.200 1.200 peak 81 spectrum 3 weight .10000E+01 volume .12329E-02 ppm1 2.290 ppm2 7.832 CV 1 ASSI { 82} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 9 and name HN )) 2.600 .800 .800 peak 82 spectrum 3 weight .10000E+01 volume .34302E-02 ppm1 2.174 ppm2 7.831 CV 1 ASSI { 83} (( segid " " and resid 8 and name HG3 )) (( segid " " and resid 9 and name HN )) 3.200 1.200 1.200 peak 83 spectrum 3 weight .10000E+01 volume .97653E-03 ppm1 2.466 ppm2 7.829 CV 1 OR { 83} (( segid " " and resid 8 and name HG2 )) (( segid " " and resid 9 and name HN )) ASSI { 84} (( segid " " and resid 8 and name HN )) (( segid " " and resid 9 and name HN )) 2.600 .800 .800 peak 84 spectrum 3 weight .10000E+01 volume .33489E-02 ppm1 8.039 ppm2 7.830 CV 1 ASSI { 85} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HN )) 2.300 .600 .600 peak 85 spectrum 3 weight .10000E+01 volume .70317E-02 ppm1 4.156 ppm2 7.828 CV 1 ASSI { 86} ( segid " " and resid 9 and name HB% ) (( segid " " and resid 9 and name HN )) 2.100 .600 .600 peak 86 spectrum 3 weight .10000E+01 volume .10830E-01 ppm1 1.553 ppm2 7.830 CV 1 ASSI { 88} (( segid " " and resid 10 and name HB )) (( segid " " and resid 9 and name HN )) 2.900 1.000 1.000 peak 88 spectrum 3 weight .10000E+01 volume .17635E-02 ppm1 1.790 ppm2 7.829 CV 1 ASSI { 89} (( segid " " and resid 10 and name HG13)) (( segid " " and resid 9 and name HN )) 3.400 1.400 1.400 peak 89 spectrum 3 weight .10000E+01 volume .65922E-03 ppm1 .935 ppm2 7.829 CV 1 ASSI { 90} ( segid " " and resid 10 and name HG2%) (( segid " " and resid 9 and name HN )) 3.100 1.200 1.200 peak 90 spectrum 3 weight .10000E+01 volume .11616E-02 ppm1 .792 ppm2 7.829 CV 1 ASSI { 91} (( segid " " and resid 7 and name HA )) (( segid " " and resid 10 and name HN )) 3.100 1.200 1.200 peak 91 spectrum 3 weight .10000E+01 volume .10459E-02 ppm1 4.067 ppm2 8.087 CV 1 ASSI { 92} (( segid " " and resid 8 and name HA )) (( segid " " and resid 10 and name HN )) 3.200 1.300 1.300 peak 92 spectrum 3 weight .10000E+01 volume .84746E-03 ppm1 4.179 ppm2 8.088 CV 1 ASSI { 94} (( segid " " and resid 9 and name HA )) (( segid " " and resid 10 and name HN )) 3.300 1.400 1.400 peak 94 spectrum 3 weight .10000E+01 volume .74052E-03 ppm1 4.149 ppm2 8.087 CV 1 ASSI { 95} ( segid " " and resid 9 and name HB% ) (( segid " " and resid 10 and name HN )) 2.700 .900 .900 peak 95 spectrum 3 weight .10000E+01 volume .23786E-02 ppm1 1.552 ppm2 8.086 CV 1 ASSI { 96} (( segid " " and resid 9 and name HN )) (( segid " " and resid 10 and name HN )) 3.000 1.100 1.100 peak 96 spectrum 3 weight .10000E+01 volume .14201E-02 ppm1 7.833 ppm2 8.084 CV 1 ASSI { 97} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HN )) 2.800 1.000 1.000 peak 97 spectrum 3 weight .10000E+01 volume .18903E-02 ppm1 3.373 ppm2 8.089 CV 1 ASSI { 98} (( segid " " and resid 10 and name HB )) (( segid " " and resid 10 and name HN )) 2.500 .800 .800 peak 98 spectrum 3 weight .10000E+01 volume .38996E-02 ppm1 1.786 ppm2 8.086 CV 1 ASSI { 99} ( segid " " and resid 10 and name HD1%) (( segid " " and resid 10 and name HN )) 2.900 1.100 1.100 peak 99 spectrum 3 weight .10000E+01 volume .16057E-02 ppm1 .504 ppm2 8.087 CV 1 ASSI { 100} (( segid " " and resid 10 and name HG12)) (( segid " " and resid 10 and name HN )) 3.000 1.100 1.100 peak 100 spectrum 3 weight .10000E+01 volume .12837E-02 ppm1 .996 ppm2 8.086 CV 1 ASSI { 101} (( segid " " and resid 10 and name HG13)) (( segid " " and resid 10 and name HN )) 3.200 1.300 1.300 peak 101 spectrum 3 weight .10000E+01 volume .90591E-03 ppm1 .929 ppm2 8.086 CV 1 ASSI { 102} ( segid " " and resid 10 and name HG2%) (( segid " " and resid 10 and name HN )) 2.700 .900 .900 peak 102 spectrum 3 weight .10000E+01 volume .25399E-02 ppm1 .780 ppm2 8.086 CV 1 ASSI { 103} (( segid " " and resid 12 and name HN )) (( segid " " and resid 10 and name HN )) 3.400 1.400 1.400 peak 103 spectrum 3 weight .10000E+01 volume .67260E-03 ppm1 8.162 ppm2 8.085 CV 1 ASSI { 104} (( segid " " and resid 7 and name HA )) (( segid " " and resid 11 and name HN )) 3.200 1.300 1.300 peak 104 spectrum 3 weight .10000E+01 volume .89659E-03 ppm1 4.067 ppm2 8.076 CV 1 ASSI { 105} (( segid " " and resid 8 and name HA )) (( segid " " and resid 11 and name HN )) 2.900 1.000 1.000 peak 105 spectrum 3 weight .10000E+01 volume .17524E-02 ppm1 4.180 ppm2 8.076 CV 1 ASSI { 106} (( segid " " and resid 9 and name HA )) (( segid " " and resid 11 and name HN )) 2.900 1.000 1.000 peak 106 spectrum 3 weight .10000E+01 volume .16902E-02 ppm1 4.150 ppm2 8.076 CV 1 ASSI { 107} (( segid " " and resid 9 and name HN )) (( segid " " and resid 11 and name HN )) 3.600 1.600 1.600 peak 107 spectrum 3 weight .10000E+01 volume .46518E-03 ppm1 7.823 ppm2 8.075 CV 1 ASSI { 108} (( segid " " and resid 10 and name HA )) (( segid " " and resid 11 and name HN )) 3.200 1.300 1.300 peak 108 spectrum 3 weight .10000E+01 volume .94731E-03 ppm1 3.373 ppm2 8.076 CV 1 ASSI { 109} (( segid " " and resid 10 and name HB )) (( segid " " and resid 11 and name HN )) 2.800 1.000 1.000 peak 109 spectrum 3 weight .10000E+01 volume .19947E-02 ppm1 1.787 ppm2 8.076 CV 1 ASSI { 110} ( segid " " and resid 10 and name HD1%) (( segid " " and resid 11 and name HN )) 2.900 1.100 1.100 peak 110 spectrum 3 weight .10000E+01 volume .15103E-02 ppm1 .495 ppm2 8.075 CV 1 ASSI { 111} (( segid " " and resid 10 and name HG13)) (( segid " " and resid 11 and name HN )) 3.300 1.300 1.300 peak 111 spectrum 3 weight .10000E+01 volume .78997E-03 ppm1 .931 ppm2 8.077 CV 1 ASSI { 112} ( segid " " and resid 10 and name HG2%) (( segid " " and resid 11 and name HN )) 3.200 1.300 1.300 peak 112 spectrum 3 weight .10000E+01 volume .84860E-03 ppm1 .789 ppm2 8.074 CV 1 ASSI { 113} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HN )) 2.800 1.000 1.000 peak 113 spectrum 3 weight .10000E+01 volume .21562E-02 ppm1 4.593 ppm2 8.076 CV 1 ASSI { 114} (( segid " " and resid 11 and name HB2 )) (( segid " " and resid 11 and name HN )) 2.300 .600 .600 peak 114 spectrum 3 weight .10000E+01 volume .70204E-02 ppm1 2.881 ppm2 8.076 CV 1 OR { 114} (( segid " " and resid 11 and name HB3 )) (( segid " " and resid 11 and name HN )) ASSI { 115} (( segid " " and resid 12 and name HN )) (( segid " " and resid 11 and name HN )) 2.600 .900 .900 peak 115 spectrum 3 weight .10000E+01 volume .29410E-02 ppm1 8.167 ppm2 8.078 CV 1 ASSI { 116} (( segid " " and resid 8 and name HA )) (( segid " " and resid 12 and name HN )) 2.800 1.000 1.000 peak 116 spectrum 3 weight .10000E+01 volume .19654E-02 ppm1 4.181 ppm2 8.169 CV 1 ASSI { 117} (( segid " " and resid 9 and name HA )) (( segid " " and resid 12 and name HN )) 2.800 1.000 1.000 peak 117 spectrum 3 weight .10000E+01 volume .19760E-02 ppm1 4.152 ppm2 8.169 CV 1 ASSI { 118} ( segid " " and resid 9 and name HB% ) (( segid " " and resid 12 and name HN )) 3.200 1.300 1.300 peak 118 spectrum 3 weight .10000E+01 volume .86224E-03 ppm1 1.554 ppm2 8.168 CV 1 ASSI { 119} (( segid " " and resid 10 and name HA )) (( segid " " and resid 12 and name HN )) 3.300 1.400 1.400 peak 119 spectrum 3 weight .10000E+01 volume .74115E-03 ppm1 3.374 ppm2 8.170 CV 1 ASSI { 120} (( segid " " and resid 11 and name HA )) (( segid " " and resid 12 and name HN )) 3.100 1.200 1.200 peak 120 spectrum 3 weight .10000E+01 volume .11466E-02 ppm1 4.595 ppm2 8.164 CV 1 ASSI { 121} (( segid " " and resid 11 and name HB3 )) (( segid " " and resid 12 and name HN )) 2.500 .800 .800 peak 121 spectrum 3 weight .10000E+01 volume .36476E-02 ppm1 2.879 ppm2 8.168 CV 1 OR { 121} (( segid " " and resid 11 and name HB2 )) (( segid " " and resid 12 and name HN )) ASSI { 122} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HN )) 2.600 .800 .800 peak 122 spectrum 3 weight .10000E+01 volume .32304E-02 ppm1 4.068 ppm2 8.169 CV 1 ASSI { 123} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HN )) 2.500 .800 .800 peak 123 spectrum 3 weight .10000E+01 volume .39822E-02 ppm1 2.267 ppm2 8.170 CV 1 ASSI { 124} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 12 and name HN )) 2.500 .800 .800 peak 124 spectrum 3 weight .10000E+01 volume .39614E-02 ppm1 2.197 ppm2 8.170 CV 1 ASSI { 125} (( segid " " and resid 12 and name HG2 )) (( segid " " and resid 12 and name HN )) 2.700 .900 .900 peak 125 spectrum 3 weight .10000E+01 volume .23947E-02 ppm1 2.612 ppm2 8.170 CV 1 ASSI { 126} (( segid " " and resid 12 and name HG3 )) (( segid " " and resid 12 and name HN )) 2.800 1.000 1.000 peak 126 spectrum 3 weight .10000E+01 volume .21145E-02 ppm1 2.546 ppm2 8.170 CV 1 ASSI { 128} ( segid " " and resid 13 and name HD1%) (( segid " " and resid 12 and name HN )) 3.400 1.400 1.400 peak 128 spectrum 3 weight .10000E+01 volume .63230E-03 ppm1 .997 ppm2 8.167 CV 1 ASSI { 129} ( segid " " and resid 13 and name HD2%) (( segid " " and resid 12 and name HN )) 3.500 1.500 1.500 peak 129 spectrum 3 weight .10000E+01 volume .51552E-03 ppm1 .798 ppm2 8.169 CV 1 ASSI { 130} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HN )) 2.800 1.000 1.000 peak 130 spectrum 3 weight .10000E+01 volume .19296E-02 ppm1 7.774 ppm2 8.169 CV 1 ASSI { 131} (( segid " " and resid 14 and name HN )) (( segid " " and resid 12 and name HN )) 3.500 1.600 1.600 peak 131 spectrum 3 weight .10000E+01 volume .49554E-03 ppm1 9.213 ppm2 8.164 CV 1 ASSI { 132} ( segid " " and resid 15 and name HD1%) (( segid " " and resid 12 and name HN )) 3.300 1.400 1.400 peak 132 spectrum 3 weight .10000E+01 volume .75669E-03 ppm1 .486 ppm2 8.168 CV 1 OR { 132} ( segid " " and resid 15 and name HD2%) (( segid " " and resid 12 and name HN )) ASSI { 133} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HE21)) 3.300 1.300 1.300 peak 133 spectrum 3 weight .10000E+01 volume .79160E-03 ppm1 2.267 ppm2 7.688 CV 1 ASSI { 134} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HE22)) 3.400 1.400 1.400 peak 134 spectrum 3 weight .10000E+01 volume .64848E-03 ppm1 2.266 ppm2 6.788 CV 1 ASSI { 135} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 12 and name HE21)) 3.300 1.400 1.400 peak 135 spectrum 3 weight .10000E+01 volume .70626E-03 ppm1 2.197 ppm2 7.688 CV 1 ASSI { 136} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 12 and name HE22)) 3.300 1.400 1.400 peak 136 spectrum 3 weight .10000E+01 volume .71673E-03 ppm1 2.197 ppm2 6.788 CV 1 ASSI { 141} (( segid " " and resid 12 and name HG2 )) (( segid " " and resid 12 and name HE21)) 3.100 1.200 1.200 peak 141 spectrum 3 weight .10000E+01 volume .11682E-02 ppm1 2.612 ppm2 7.688 CV 1 ASSI { 142} (( segid " " and resid 12 and name HG2 )) (( segid " " and resid 12 and name HE22)) 3.100 1.200 1.200 peak 142 spectrum 3 weight .10000E+01 volume .11153E-02 ppm1 2.611 ppm2 6.788 CV 1 ASSI { 143} (( segid " " and resid 12 and name HG3 )) (( segid " " and resid 12 and name HE21)) 3.000 1.100 1.100 peak 143 spectrum 3 weight .10000E+01 volume .13052E-02 ppm1 2.545 ppm2 7.688 CV 1 ASSI { 144} (( segid " " and resid 12 and name HG3 )) (( segid " " and resid 12 and name HE22)) 3.100 1.200 1.200 peak 144 spectrum 3 weight .10000E+01 volume .10775E-02 ppm1 2.546 ppm2 6.788 CV 1 ASSI { 145} ( segid " " and resid 15 and name HD1%) (( segid " " and resid 12 and name HE21)) 3.200 1.200 1.200 peak 145 spectrum 3 weight .10000E+01 volume .98178E-03 ppm1 .492 ppm2 7.686 CV 1 OR { 145} ( segid " " and resid 15 and name HD2%) (( segid " " and resid 12 and name HE21)) ASSI { 146} ( segid " " and resid 15 and name HD1%) (( segid " " and resid 12 and name HE22)) 3.000 1.100 1.100 peak 146 spectrum 3 weight .10000E+01 volume .12849E-02 ppm1 .492 ppm2 6.789 CV 1 OR { 146} ( segid " " and resid 15 and name HD2%) (( segid " " and resid 12 and name HE22)) ASSI { 147} (( segid " " and resid 10 and name HA )) (( segid " " and resid 13 and name HN )) 3.300 1.400 1.400 peak 147 spectrum 3 weight .10000E+01 volume .68975E-03 ppm1 3.376 ppm2 7.765 CV 1 ASSI { 148} ( segid " " and resid 10 and name HD1%) (( segid " " and resid 13 and name HN )) 3.500 1.600 1.600 peak 148 spectrum 3 weight .10000E+01 volume .49465E-03 ppm1 .504 ppm2 7.767 CV 1 ASSI { 149} (( segid " " and resid 11 and name HA )) (( segid " " and resid 13 and name HN )) 3.600 1.700 1.700 peak 149 spectrum 3 weight .10000E+01 volume .41780E-03 ppm1 4.595 ppm2 7.771 CV 1 ASSI { 150} (( segid " " and resid 12 and name HA )) (( segid " " and resid 13 and name HN )) 3.200 1.300 1.300 peak 150 spectrum 3 weight .10000E+01 volume .84353E-03 ppm1 4.070 ppm2 7.766 CV 1 ASSI { 151} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 13 and name HN )) 3.000 1.100 1.100 peak 151 spectrum 3 weight .10000E+01 volume .12772E-02 ppm1 2.266 ppm2 7.765 CV 1 ASSI { 152} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 13 and name HN )) 3.000 1.200 1.200 peak 152 spectrum 3 weight .10000E+01 volume .12338E-02 ppm1 2.198 ppm2 7.765 CV 1 ASSI { 153} (( segid " " and resid 12 and name HG3 )) (( segid " " and resid 13 and name HN )) 3.500 1.600 1.600 peak 153 spectrum 3 weight .10000E+01 volume .49845E-03 ppm1 2.543 ppm2 7.763 CV 1 ASSI { 155} (( segid " " and resid 13 and name HA )) (( segid " " and resid 13 and name HN )) 2.900 1.100 1.100 peak 155 spectrum 3 weight .10000E+01 volume .16290E-02 ppm1 4.249 ppm2 7.766 CV 1 ASSI { 156} (( segid " " and resid 13 and name HB3 )) (( segid " " and resid 13 and name HN )) 2.800 1.000 1.000 peak 156 spectrum 3 weight .10000E+01 volume .19185E-02 ppm1 1.837 ppm2 7.764 CV 1 OR { 156} (( segid " " and resid 13 and name HB2 )) (( segid " " and resid 13 and name HN )) ASSI { 157} ( segid " " and resid 13 and name HD1%) (( segid " " and resid 13 and name HN )) 3.000 1.100 1.100 peak 157 spectrum 3 weight .10000E+01 volume .13312E-02 ppm1 1.023 ppm2 7.761 CV 1 ASSI { 158} ( segid " " and resid 13 and name HD2%) (( segid " " and resid 13 and name HN )) 3.000 1.100 1.100 peak 158 spectrum 3 weight .10000E+01 volume .14585E-02 ppm1 .814 ppm2 7.761 CV 1 ASSI { 159} (( segid " " and resid 13 and name HG )) (( segid " " and resid 13 and name HN )) 3.000 1.200 1.200 peak 159 spectrum 3 weight .10000E+01 volume .12395E-02 ppm1 2.014 ppm2 7.764 CV 1 ASSI { 162} ( segid " " and resid 10 and name HD1%) (( segid " " and resid 14 and name HN )) 3.200 1.300 1.300 peak 162 spectrum 3 weight .10000E+01 volume .85238E-03 ppm1 .503 ppm2 9.221 CV 1 ASSI { 163} (( segid " " and resid 11 and name HA )) (( segid " " and resid 14 and name HN )) 2.600 .800 .800 peak 163 spectrum 3 weight .10000E+01 volume .34263E-02 ppm1 4.592 ppm2 9.224 CV 1 ASSI { 164} (( segid " " and resid 12 and name HA )) (( segid " " and resid 14 and name HN )) 3.300 1.400 1.400 peak 164 spectrum 3 weight .10000E+01 volume .73420E-03 ppm1 4.066 ppm2 9.223 CV 1 ASSI { 165} (( segid " " and resid 13 and name HA )) (( segid " " and resid 14 and name HN )) 3.000 1.200 1.200 peak 165 spectrum 3 weight .10000E+01 volume .12144E-02 ppm1 4.248 ppm2 9.223 CV 1 ASSI { 166} (( segid " " and resid 13 and name HB3 )) (( segid " " and resid 14 and name HN )) 3.300 1.300 1.300 peak 166 spectrum 3 weight .10000E+01 volume .77061E-03 ppm1 1.837 ppm2 9.220 CV 1 OR { 166} (( segid " " and resid 13 and name HB2 )) (( segid " " and resid 14 and name HN )) ASSI { 167} ( segid " " and resid 13 and name HD1%) (( segid " " and resid 14 and name HN )) 3.300 1.300 1.300 peak 167 spectrum 3 weight .10000E+01 volume .79035E-03 ppm1 1.022 ppm2 9.221 CV 1 ASSI { 168} ( segid " " and resid 13 and name HD2%) (( segid " " and resid 14 and name HN )) 3.300 1.300 1.300 peak 168 spectrum 3 weight .10000E+01 volume .79162E-03 ppm1 .815 ppm2 9.221 CV 1 ASSI { 169} (( segid " " and resid 13 and name HG )) (( segid " " and resid 14 and name HN )) 3.200 1.200 1.200 peak 169 spectrum 3 weight .10000E+01 volume .97478E-03 ppm1 2.013 ppm2 9.220 CV 1 ASSI { 170} (( segid " " and resid 13 and name HN )) (( segid " " and resid 14 and name HN )) 2.800 1.000 1.000 peak 170 spectrum 3 weight .10000E+01 volume .18496E-02 ppm1 7.776 ppm2 9.222 CV 1 ASSI { 171} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HN )) 2.600 .900 .900 peak 171 spectrum 3 weight .10000E+01 volume .28177E-02 ppm1 4.573 ppm2 9.224 CV 1 ASSI { 172} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 14 and name HN )) 2.800 1.000 1.000 peak 172 spectrum 3 weight .10000E+01 volume .19440E-02 ppm1 3.902 ppm2 9.223 CV 1 ASSI { 173} (( segid " " and resid 14 and name HD2 )) (( segid " " and resid 14 and name HN )) 3.200 1.300 1.300 peak 173 spectrum 3 weight .10000E+01 volume .84115E-03 ppm1 6.824 ppm2 9.224 CV 1 ASSI { 175} (( segid " " and resid 15 and name HN )) (( segid " " and resid 14 and name HN )) 2.900 1.100 1.100 peak 175 spectrum 3 weight .10000E+01 volume .15406E-02 ppm1 8.696 ppm2 9.223 CV 1 ASSI { 176} ( segid " " and resid 95 and name HD% ) (( segid " " and resid 14 and name HN )) 3.600 1.600 1.600 peak 176 spectrum 3 weight .10000E+01 volume .47278E-03 ppm1 7.060 ppm2 9.222 CV 1 ASSI { 177} ( segid " " and resid 95 and name HE% ) (( segid " " and resid 14 and name HN )) 3.500 1.500 1.500 peak 177 spectrum 3 weight .10000E+01 volume .54172E-03 ppm1 6.991 ppm2 9.223 CV 1 ASSI { 178} (( segid " " and resid 11 and name HA )) (( segid " " and resid 15 and name HN )) 3.100 1.200 1.200 peak 178 spectrum 3 weight .10000E+01 volume .10573E-02 ppm1 4.595 ppm2 8.691 CV 1 ASSI { 179} (( segid " " and resid 12 and name HA )) (( segid " " and resid 15 and name HN )) 2.900 1.100 1.100 peak 179 spectrum 3 weight .10000E+01 volume .16103E-02 ppm1 4.068 ppm2 8.689 CV 1 ASSI { 180} (( segid " " and resid 14 and name HA )) (( segid " " and resid 15 and name HN )) 3.200 1.300 1.300 peak 180 spectrum 3 weight .10000E+01 volume .91726E-03 ppm1 4.575 ppm2 8.692 CV 1 ASSI { 181} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 15 and name HN )) 3.000 1.200 1.200 peak 181 spectrum 3 weight .10000E+01 volume .12177E-02 ppm1 3.374 ppm2 8.693 CV 1 ASSI { 183} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HN )) 2.600 .900 .900 peak 183 spectrum 3 weight .10000E+01 volume .29629E-02 ppm1 1.644 ppm2 8.688 CV 1 ASSI { 184} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HN )) 2.700 .900 .900 peak 184 spectrum 3 weight .10000E+01 volume .25964E-02 ppm1 1.517 ppm2 8.688 CV 1 ASSI { 185} ( segid " " and resid 15 and name HD2%) (( segid " " and resid 15 and name HN )) 2.800 1.000 1.000 peak 185 spectrum 3 weight .10000E+01 volume .21734E-02 ppm1 .490 ppm2 8.689 CV 1 OR { 185} ( segid " " and resid 15 and name HD1%) (( segid " " and resid 15 and name HN )) ASSI { 186} (( segid " " and resid 15 and name HG )) (( segid " " and resid 15 and name HN )) 3.000 1.100 1.100 peak 186 spectrum 3 weight .10000E+01 volume .13894E-02 ppm1 1.392 ppm2 8.688 CV 1 ASSI { 189} (( segid " " and resid 17 and name HN )) (( segid " " and resid 15 and name HN )) 3.500 1.600 1.600 peak 189 spectrum 3 weight .10000E+01 volume .49969E-03 ppm1 9.084 ppm2 8.692 CV 1 ASSI { 190} ( segid " " and resid 95 and name HD% ) (( segid " " and resid 15 and name HN )) 3.400 1.400 1.400 peak 190 spectrum 3 weight .10000E+01 volume .64834E-03 ppm1 7.060 ppm2 8.687 CV 1 ASSI { 191} ( segid " " and resid 95 and name HE% ) (( segid " " and resid 15 and name HN )) 3.000 1.200 1.200 peak 191 spectrum 3 weight .10000E+01 volume .12257E-02 ppm1 6.992 ppm2 8.687 CV 1 ASSI { 192} (( segid " " and resid 12 and name HA )) (( segid " " and resid 16 and name HN )) 2.600 .800 .800 peak 192 spectrum 3 weight .10000E+01 volume .32999E-02 ppm1 4.070 ppm2 8.286 CV 1 ASSI { 193} (( segid " " and resid 13 and name HA )) (( segid " " and resid 16 and name HN )) 3.300 1.300 1.300 peak 193 spectrum 3 weight .10000E+01 volume .79855E-03 ppm1 4.252 ppm2 8.285 CV 1 ASSI { 194} (( segid " " and resid 14 and name HA )) (( segid " " and resid 16 and name HN )) 3.300 1.400 1.400 peak 194 spectrum 3 weight .10000E+01 volume .68744E-03 ppm1 4.573 ppm2 8.286 CV 1 ASSI { 195} (( segid " " and resid 14 and name HN )) (( segid " " and resid 16 and name HN )) 3.500 1.500 1.500 peak 195 spectrum 3 weight .10000E+01 volume .56113E-03 ppm1 9.227 ppm2 8.286 CV 1 ASSI { 196} (( segid " " and resid 15 and name HA )) (( segid " " and resid 16 and name HN )) 2.900 1.000 1.000 peak 196 spectrum 3 weight .10000E+01 volume .18063E-02 ppm1 3.904 ppm2 8.286 CV 1 ASSI { 197} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 16 and name HN )) 2.800 1.000 1.000 peak 197 spectrum 3 weight .10000E+01 volume .21803E-02 ppm1 1.660 ppm2 8.286 CV 1 ASSI { 198} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 16 and name HN )) 2.900 1.100 1.100 peak 198 spectrum 3 weight .10000E+01 volume .16061E-02 ppm1 1.505 ppm2 8.286 CV 1 ASSI { 199} ( segid " " and resid 15 and name HD2%) (( segid " " and resid 16 and name HN )) 3.000 1.200 1.200 peak 199 spectrum 3 weight .10000E+01 volume .12391E-02 ppm1 .488 ppm2 8.286 CV 1 OR { 199} ( segid " " and resid 15 and name HD1%) (( segid " " and resid 16 and name HN )) ASSI { 200} (( segid " " and resid 15 and name HN )) (( segid " " and resid 16 and name HN )) 2.700 .900 .900 peak 200 spectrum 3 weight .10000E+01 volume .23483E-02 ppm1 8.688 ppm2 8.284 CV 1 ASSI { 201} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HN )) 2.600 .800 .800 peak 201 spectrum 3 weight .10000E+01 volume .35076E-02 ppm1 4.043 ppm2 8.286 CV 1 ASSI { 202} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 16 and name HN )) 2.500 .800 .800 peak 202 spectrum 3 weight .10000E+01 volume .36284E-02 ppm1 2.250 ppm2 8.286 CV 1 ASSI { 203} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 16 and name HN )) 2.600 .800 .800 peak 203 spectrum 3 weight .10000E+01 volume .31431E-02 ppm1 2.177 ppm2 8.286 CV 1 ASSI { 204} (( segid " " and resid 16 and name HG3 )) (( segid " " and resid 16 and name HN )) 2.700 .900 .900 peak 204 spectrum 3 weight .10000E+01 volume .24040E-02 ppm1 2.400 ppm2 8.286 CV 1 OR { 204} (( segid " " and resid 16 and name HG2 )) (( segid " " and resid 16 and name HN )) ASSI { 206} (( segid " " and resid 17 and name HN )) (( segid " " and resid 16 and name HN )) 2.800 1.000 1.000 peak 206 spectrum 3 weight .10000E+01 volume .19454E-02 ppm1 9.089 ppm2 8.289 CV 1 ASSI { 207} (( segid " " and resid 18 and name HN )) (( segid " " and resid 16 and name HN )) 3.000 1.100 1.100 peak 207 spectrum 3 weight .10000E+01 volume .14428E-02 ppm1 8.422 ppm2 8.285 CV 1 ASSI { 208} (( segid " " and resid 14 and name HA )) (( segid " " and resid 17 and name HN )) 3.200 1.300 1.300 peak 208 spectrum 3 weight .10000E+01 volume .90071E-03 ppm1 4.582 ppm2 9.079 CV 1 ASSI { 209} (( segid " " and resid 15 and name HA )) (( segid " " and resid 17 and name HN )) 2.900 1.100 1.100 peak 209 spectrum 3 weight .10000E+01 volume .15111E-02 ppm1 3.906 ppm2 9.080 CV 1 ASSI { 211} (( segid " " and resid 16 and name HA )) (( segid " " and resid 17 and name HN )) 3.100 1.200 1.200 peak 211 spectrum 3 weight .10000E+01 volume .10020E-02 ppm1 4.040 ppm2 9.080 CV 1 ASSI { 212} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 17 and name HN )) 3.000 1.100 1.100 peak 212 spectrum 3 weight .10000E+01 volume .13602E-02 ppm1 2.250 ppm2 9.080 CV 1 ASSI { 213} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 17 and name HN )) 3.100 1.200 1.200 peak 213 spectrum 3 weight .10000E+01 volume .11427E-02 ppm1 2.177 ppm2 9.080 CV 1 ASSI { 214} (( segid " " and resid 16 and name HG3 )) (( segid " " and resid 17 and name HN )) 3.100 1.200 1.200 peak 214 spectrum 3 weight .10000E+01 volume .11088E-02 ppm1 2.402 ppm2 9.081 CV 1 OR { 214} (( segid " " and resid 16 and name HG2 )) (( segid " " and resid 17 and name HN )) ASSI { 216} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HN )) 2.700 .900 .900 peak 216 spectrum 3 weight .10000E+01 volume .22658E-02 ppm1 3.938 ppm2 9.079 CV 1 ASSI { 217} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 17 and name HN )) 2.800 1.000 1.000 peak 217 spectrum 3 weight .10000E+01 volume .19754E-02 ppm1 3.363 ppm2 9.079 CV 1 ASSI { 218} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 17 and name HN )) 2.900 1.100 1.100 peak 218 spectrum 3 weight .10000E+01 volume .15840E-02 ppm1 3.211 ppm2 9.079 CV 1 ASSI { 219} ( segid " " and resid 17 and name HD% ) (( segid " " and resid 17 and name HN )) 3.000 1.100 1.100 peak 219 spectrum 3 weight .10000E+01 volume .13220E-02 ppm1 7.176 ppm2 9.085 CV 1 ASSI { 221} ( segid " " and resid 74 and name HG2%) (( segid " " and resid 17 and name HN )) 2.800 1.000 1.000 peak 221 spectrum 3 weight .10000E+01 volume .20973E-02 ppm1 1.220 ppm2 9.080 CV 1 ASSI { 222} (( segid " " and resid 14 and name HA )) (( segid " " and resid 18 and name HN )) 3.700 1.700 1.700 peak 222 spectrum 3 weight .10000E+01 volume .39224E-03 ppm1 4.577 ppm2 8.423 CV 1 ASSI { 223} (( segid " " and resid 15 and name HA )) (( segid " " and resid 18 and name HN )) 2.800 .900 .900 peak 223 spectrum 3 weight .10000E+01 volume .22251E-02 ppm1 3.907 ppm2 8.423 CV 1 ASSI { 224} ( segid " " and resid 15 and name HD2%) (( segid " " and resid 18 and name HN )) 3.400 1.400 1.400 peak 224 spectrum 3 weight .10000E+01 volume .64150E-03 ppm1 .484 ppm2 8.423 CV 1 OR { 224} ( segid " " and resid 15 and name HD1%) (( segid " " and resid 18 and name HN )) ASSI { 225} (( segid " " and resid 16 and name HA )) (( segid " " and resid 18 and name HN )) 3.200 1.300 1.300 peak 225 spectrum 3 weight .10000E+01 volume .89597E-03 ppm1 4.041 ppm2 8.423 CV 1 ASSI { 226} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 18 and name HN )) 3.100 1.200 1.200 peak 226 spectrum 3 weight .10000E+01 volume .11221E-02 ppm1 3.364 ppm2 8.420 CV 1 ASSI { 227} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 18 and name HN )) 3.200 1.300 1.300 peak 227 spectrum 3 weight .10000E+01 volume .89191E-03 ppm1 3.212 ppm2 8.420 CV 1 ASSI { 228} ( segid " " and resid 17 and name HD% ) (( segid " " and resid 18 and name HN )) 2.900 1.100 1.100 peak 228 spectrum 3 weight .10000E+01 volume .14953E-02 ppm1 7.177 ppm2 8.424 CV 1 ASSI { 229} (( segid " " and resid 17 and name HN )) (( segid " " and resid 18 and name HN )) 3.000 1.100 1.100 peak 229 spectrum 3 weight .10000E+01 volume .13623E-02 ppm1 9.089 ppm2 8.423 CV 1 ASSI { 230} ( segid " " and resid 18 and name HB% ) (( segid " " and resid 18 and name HN )) 2.400 .700 .700 peak 230 spectrum 3 weight .10000E+01 volume .50961E-02 ppm1 1.721 ppm2 8.423 CV 1 ASSI { 231} (( segid " " and resid 15 and name HA )) (( segid " " and resid 19 and name HN )) 3.200 1.300 1.300 peak 231 spectrum 3 weight .10000E+01 volume .93376E-03 ppm1 3.907 ppm2 8.418 CV 1 ASSI { 232} ( segid " " and resid 15 and name HD2%) (( segid " " and resid 19 and name HN )) 3.400 1.400 1.400 peak 232 spectrum 3 weight .10000E+01 volume .68356E-03 ppm1 .488 ppm2 8.415 CV 1 OR { 232} ( segid " " and resid 15 and name HD1%) (( segid " " and resid 19 and name HN )) ASSI { 233} (( segid " " and resid 16 and name HA )) (( segid " " and resid 19 and name HN )) 2.400 .700 .700 peak 233 spectrum 3 weight .10000E+01 volume .51278E-02 ppm1 4.041 ppm2 8.417 CV 1 ASSI { 234} (( segid " " and resid 17 and name HA )) (( segid " " and resid 19 and name HN )) 3.000 1.100 1.100 peak 234 spectrum 3 weight .10000E+01 volume .14167E-02 ppm1 3.937 ppm2 8.418 CV 1 ASSI { 235} (( segid " " and resid 18 and name HA )) (( segid " " and resid 19 and name HN )) 2.900 1.100 1.100 peak 235 spectrum 3 weight .10000E+01 volume .15112E-02 ppm1 3.950 ppm2 8.418 CV 1 ASSI { 236} ( segid " " and resid 18 and name HB% ) (( segid " " and resid 19 and name HN )) 2.500 .800 .800 peak 236 spectrum 3 weight .10000E+01 volume .35505E-02 ppm1 1.714 ppm2 8.417 CV 1 ASSI { 237} (( segid " " and resid 19 and name HA )) (( segid " " and resid 19 and name HN )) 2.300 .700 .700 peak 237 spectrum 3 weight .10000E+01 volume .66856E-02 ppm1 4.064 ppm2 8.417 CV 1 ASSI { 238} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 19 and name HN )) 2.400 .700 .700 peak 238 spectrum 3 weight .10000E+01 volume .45067E-02 ppm1 1.991 ppm2 8.417 CV 1 ASSI { 239} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 19 and name HN )) 2.500 .800 .800 peak 239 spectrum 3 weight .10000E+01 volume .42290E-02 ppm1 1.951 ppm2 8.417 CV 1 ASSI { 240} (( segid " " and resid 19 and name HD2 )) (( segid " " and resid 19 and name HN )) 2.400 .700 .700 peak 240 spectrum 3 weight .10000E+01 volume .51895E-02 ppm1 1.668 ppm2 8.417 CV 1 OR { 240} (( segid " " and resid 19 and name HD3 )) (( segid " " and resid 19 and name HN )) ASSI { 241} (( segid " " and resid 19 and name HE3 )) (( segid " " and resid 19 and name HN )) 3.500 1.500 1.500 peak 241 spectrum 3 weight .10000E+01 volume .51614E-03 ppm1 2.907 ppm2 8.416 CV 1 OR { 241} (( segid " " and resid 19 and name HE2 )) (( segid " " and resid 19 and name HN )) ASSI { 242} (( segid " " and resid 19 and name HG3 )) (( segid " " and resid 19 and name HN )) 3.000 1.100 1.100 peak 242 spectrum 3 weight .10000E+01 volume .13352E-02 ppm1 1.482 ppm2 8.417 CV 1 OR { 242} (( segid " " and resid 19 and name HG2 )) (( segid " " and resid 19 and name HN )) ASSI { 243} (( segid " " and resid 20 and name HN )) (( segid " " and resid 19 and name HN )) 3.000 1.200 1.200 peak 243 spectrum 3 weight .10000E+01 volume .12446E-02 ppm1 7.557 ppm2 8.417 CV 1 ASSI { 244} (( segid " " and resid 21 and name HN )) (( segid " " and resid 19 and name HN )) 3.300 1.400 1.400 peak 244 spectrum 3 weight .10000E+01 volume .68605E-03 ppm1 9.545 ppm2 8.418 CV 1 ASSI { 245} (( segid " " and resid 16 and name HA )) (( segid " " and resid 20 and name HN )) 3.100 1.200 1.200 peak 245 spectrum 3 weight .10000E+01 volume .11688E-02 ppm1 4.043 ppm2 7.559 CV 1 ASSI { 246} (( segid " " and resid 17 and name HA )) (( segid " " and resid 20 and name HN )) 3.300 1.400 1.400 peak 246 spectrum 3 weight .10000E+01 volume .71503E-03 ppm1 3.937 ppm2 7.559 CV 1 ASSI { 247} (( segid " " and resid 18 and name HA )) (( segid " " and resid 20 and name HN )) 3.300 1.400 1.400 peak 247 spectrum 3 weight .10000E+01 volume .75744E-03 ppm1 3.949 ppm2 7.559 CV 1 ASSI { 248} (( segid " " and resid 19 and name HA )) (( segid " " and resid 20 and name HN )) 3.100 1.200 1.200 peak 248 spectrum 3 weight .10000E+01 volume .10700E-02 ppm1 4.064 ppm2 7.558 CV 1 ASSI { 249} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 20 and name HN )) 2.800 1.000 1.000 peak 249 spectrum 3 weight .10000E+01 volume .20914E-02 ppm1 1.992 ppm2 7.557 CV 1 ASSI { 250} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 20 and name HN )) 2.900 1.000 1.000 peak 250 spectrum 3 weight .10000E+01 volume .17623E-02 ppm1 1.950 ppm2 7.557 CV 1 ASSI { 251} (( segid " " and resid 19 and name HD2 )) (( segid " " and resid 20 and name HN )) 2.800 1.000 1.000 peak 251 spectrum 3 weight .10000E+01 volume .21557E-02 ppm1 1.667 ppm2 7.559 CV 1 OR { 251} (( segid " " and resid 19 and name HD3 )) (( segid " " and resid 20 and name HN )) ASSI { 252} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HN )) 2.900 1.000 1.000 peak 252 spectrum 3 weight .10000E+01 volume .16676E-02 ppm1 4.388 ppm2 7.560 CV 1 ASSI { 253} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HN )) 2.800 1.000 1.000 peak 253 spectrum 3 weight .10000E+01 volume .21054E-02 ppm1 1.967 ppm2 7.558 CV 1 ASSI { 254} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HN )) 2.900 1.100 1.100 peak 254 spectrum 3 weight .10000E+01 volume .16014E-02 ppm1 1.694 ppm2 7.559 CV 1 ASSI { 255} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HN )) 3.500 1.500 1.500 peak 255 spectrum 3 weight .10000E+01 volume .53355E-03 ppm1 2.880 ppm2 7.559 CV 1 OR { 255} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HN )) ASSI { 256} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 20 and name HN )) 3.100 1.200 1.200 peak 256 spectrum 3 weight .10000E+01 volume .11071E-02 ppm1 1.810 ppm2 7.559 CV 1 ASSI { 257} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 20 and name HN )) 3.000 1.100 1.100 peak 257 spectrum 3 weight .10000E+01 volume .14073E-02 ppm1 1.515 ppm2 7.559 CV 1 ASSI { 259} (( segid " " and resid 21 and name HN )) (( segid " " and resid 20 and name HN )) 2.800 .900 .900 peak 259 spectrum 3 weight .10000E+01 volume .22092E-02 ppm1 9.550 ppm2 7.554 CV 1 ASSI { 260} ( segid " " and resid 71 and name HD1%) (( segid " " and resid 20 and name HN )) 3.500 1.500 1.500 peak 260 spectrum 3 weight .10000E+01 volume .55306E-03 ppm1 .423 ppm2 7.562 CV 1 ASSI { 261} (( segid " " and resid 17 and name HA )) (( segid " " and resid 21 and name HN )) 3.100 1.200 1.200 peak 261 spectrum 3 weight .10000E+01 volume .11362E-02 ppm1 3.937 ppm2 9.545 CV 1 ASSI { 262} (( segid " " and resid 18 and name HA )) (( segid " " and resid 21 and name HN )) 2.800 1.000 1.000 peak 262 spectrum 3 weight .10000E+01 volume .19216E-02 ppm1 3.949 ppm2 9.545 CV 1 ASSI { 263} (( segid " " and resid 19 and name HA )) (( segid " " and resid 21 and name HN )) 3.600 1.600 1.600 peak 263 spectrum 3 weight .10000E+01 volume .43813E-03 ppm1 4.061 ppm2 9.545 CV 1 ASSI { 265} (( segid " " and resid 20 and name HA )) (( segid " " and resid 21 and name HN )) 3.700 1.800 1.800 peak 265 spectrum 3 weight .10000E+01 volume .34889E-03 ppm1 4.388 ppm2 9.545 CV 1 ASSI { 266} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 21 and name HN )) 3.200 1.300 1.300 peak 266 spectrum 3 weight .10000E+01 volume .96043E-03 ppm1 1.965 ppm2 9.545 CV 1 ASSI { 267} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 21 and name HN )) 3.000 1.100 1.100 peak 267 spectrum 3 weight .10000E+01 volume .12796E-02 ppm1 1.691 ppm2 9.545 CV 1 ASSI { 268} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 21 and name HN )) 3.400 1.400 1.400 peak 268 spectrum 3 weight .10000E+01 volume .62735E-03 ppm1 1.515 ppm2 9.545 CV 1 ASSI { 270} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HN )) 2.800 1.000 1.000 peak 270 spectrum 3 weight .10000E+01 volume .19666E-02 ppm1 3.972 ppm2 9.545 CV 1 ASSI { 271} ( segid " " and resid 21 and name HB% ) (( segid " " and resid 21 and name HN )) 2.600 .900 .900 peak 271 spectrum 3 weight .10000E+01 volume .30797E-02 ppm1 .941 ppm2 9.545 CV 1 ASSI { 274} ( segid " " and resid 71 and name HD1%) (( segid " " and resid 21 and name HN )) 3.300 1.400 1.400 peak 274 spectrum 3 weight .10000E+01 volume .72026E-03 ppm1 .424 ppm2 9.546 CV 1 ASSI { 275} (( segid " " and resid 71 and name HG12)) (( segid " " and resid 21 and name HN )) 3.100 1.200 1.200 peak 275 spectrum 3 weight .10000E+01 volume .10609E-02 ppm1 1.705 ppm2 9.545 CV 1 OR { 275} (( segid " " and resid 71 and name HG13)) (( segid " " and resid 21 and name HN )) ASSI { 276} ( segid " " and resid 71 and name HG2%) (( segid " " and resid 21 and name HN )) 3.500 1.500 1.500 peak 276 spectrum 3 weight .10000E+01 volume .55351E-03 ppm1 .586 ppm2 9.546 CV 1 ASSI { 277} (( segid " " and resid 18 and name HA )) (( segid " " and resid 22 and name HN )) 2.900 1.000 1.000 peak 277 spectrum 3 weight .10000E+01 volume .16796E-02 ppm1 3.949 ppm2 7.410 CV 1 ASSI { 278} (( segid " " and resid 19 and name HA )) (( segid " " and resid 22 and name HN )) 3.300 1.300 1.300 peak 278 spectrum 3 weight .10000E+01 volume .79824E-03 ppm1 4.064 ppm2 7.409 CV 1 ASSI { 279} (( segid " " and resid 20 and name HA )) (( segid " " and resid 22 and name HN )) 2.700 .900 .900 peak 279 spectrum 3 weight .10000E+01 volume .25169E-02 ppm1 4.388 ppm2 7.409 CV 1 ASSI { 280} (( segid " " and resid 20 and name HN )) (( segid " " and resid 22 and name HN )) 3.400 1.400 1.400 peak 280 spectrum 3 weight .10000E+01 volume .65557E-03 ppm1 7.559 ppm2 7.410 CV 1 ASSI { 281} (( segid " " and resid 21 and name HA )) (( segid " " and resid 22 and name HN )) 2.900 1.100 1.100 peak 281 spectrum 3 weight .10000E+01 volume .14959E-02 ppm1 3.972 ppm2 7.410 CV 1 ASSI { 282} ( segid " " and resid 21 and name HB% ) (( segid " " and resid 22 and name HN )) 2.500 .800 .800 peak 282 spectrum 3 weight .10000E+01 volume .42508E-02 ppm1 .944 ppm2 7.411 CV 1 ASSI { 283} (( segid " " and resid 21 and name HN )) (( segid " " and resid 22 and name HN )) 2.700 .900 .900 peak 283 spectrum 3 weight .10000E+01 volume .24841E-02 ppm1 9.549 ppm2 7.410 CV 1 ASSI { 284} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HN )) 2.500 .800 .800 peak 284 spectrum 3 weight .10000E+01 volume .37822E-02 ppm1 4.422 ppm2 7.409 CV 1 ASSI { 285} ( segid " " and resid 22 and name HB% ) (( segid " " and resid 22 and name HN )) 2.200 .600 .600 peak 285 spectrum 3 weight .10000E+01 volume .92715E-02 ppm1 1.678 ppm2 7.410 CV 1 ASSI { 287} (( segid " " and resid 23 and name HD2 )) (( segid " " and resid 22 and name HN )) 2.500 .800 .800 peak 287 spectrum 3 weight .10000E+01 volume .39484E-02 ppm1 3.788 ppm2 7.410 CV 1 ASSI { 288} (( segid " " and resid 23 and name HD3 )) (( segid " " and resid 22 and name HN )) 2.700 .900 .900 peak 288 spectrum 3 weight .10000E+01 volume .27351E-02 ppm1 3.668 ppm2 7.410 CV 1 ASSI { 289} (( segid " " and resid 23 and name HG2 )) (( segid " " and resid 22 and name HN )) 3.400 1.400 1.400 peak 289 spectrum 3 weight .10000E+01 volume .63730E-03 ppm1 2.013 ppm2 7.406 CV 1 ASSI { 290} (( segid " " and resid 23 and name HG3 )) (( segid " " and resid 22 and name HN )) 3.200 1.300 1.300 peak 290 spectrum 3 weight .10000E+01 volume .90816E-03 ppm1 2.195 ppm2 7.407 CV 1 ASSI { 292} (( segid " " and resid 20 and name HA )) (( segid " " and resid 24 and name HN )) 3.200 1.300 1.300 peak 292 spectrum 3 weight .10000E+01 volume .94987E-03 ppm1 4.385 ppm2 7.267 CV 1 ASSI { 293} (( segid " " and resid 21 and name HA )) (( segid " " and resid 24 and name HN )) 3.100 1.200 1.200 peak 293 spectrum 3 weight .10000E+01 volume .11316E-02 ppm1 3.972 ppm2 7.269 CV 1 ASSI { 294} (( segid " " and resid 22 and name HA )) (( segid " " and resid 24 and name HN )) 3.200 1.300 1.300 peak 294 spectrum 3 weight .10000E+01 volume .83973E-03 ppm1 4.420 ppm2 7.267 CV 1 ASSI { 295} (( segid " " and resid 22 and name HN )) (( segid " " and resid 24 and name HN )) 3.400 1.500 1.500 peak 295 spectrum 3 weight .10000E+01 volume .61412E-03 ppm1 7.413 ppm2 7.271 CV 1 ASSI { 296} (( segid " " and resid 23 and name HA )) (( segid " " and resid 24 and name HN )) 2.900 1.000 1.000 peak 296 spectrum 3 weight .10000E+01 volume .17338E-02 ppm1 4.593 ppm2 7.271 CV 1 ASSI { 297} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 24 and name HN )) 3.000 1.100 1.100 peak 297 spectrum 3 weight .10000E+01 volume .13650E-02 ppm1 2.313 ppm2 7.272 CV 1 ASSI { 298} (( segid " " and resid 23 and name HB3 )) (( segid " " and resid 24 and name HN )) 3.100 1.200 1.200 peak 298 spectrum 3 weight .10000E+01 volume .99471E-03 ppm1 2.460 ppm2 7.272 CV 1 ASSI { 299} (( segid " " and resid 23 and name HD2 )) (( segid " " and resid 24 and name HN )) 3.200 1.200 1.200 peak 299 spectrum 3 weight .10000E+01 volume .98499E-03 ppm1 3.789 ppm2 7.271 CV 1 ASSI { 300} (( segid " " and resid 23 and name HD3 )) (( segid " " and resid 24 and name HN )) 3.200 1.300 1.300 peak 300 spectrum 3 weight .10000E+01 volume .85290E-03 ppm1 3.669 ppm2 7.271 CV 1 ASSI { 301} (( segid " " and resid 23 and name HG2 )) (( segid " " and resid 24 and name HN )) 3.200 1.200 1.200 peak 301 spectrum 3 weight .10000E+01 volume .97284E-03 ppm1 2.015 ppm2 7.272 CV 1 ASSI { 302} (( segid " " and resid 23 and name HG3 )) (( segid " " and resid 24 and name HN )) 3.300 1.400 1.400 peak 302 spectrum 3 weight .10000E+01 volume .76526E-03 ppm1 2.197 ppm2 7.271 CV 1 ASSI { 303} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HN )) 2.800 1.000 1.000 peak 303 spectrum 3 weight .10000E+01 volume .21497E-02 ppm1 4.619 ppm2 7.271 CV 1 ASSI { 304} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HN )) 2.700 .900 .900 peak 304 spectrum 3 weight .10000E+01 volume .23958E-02 ppm1 3.454 ppm2 7.269 CV 1 ASSI { 305} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 24 and name HN )) 2.800 1.000 1.000 peak 305 spectrum 3 weight .10000E+01 volume .19220E-02 ppm1 2.913 ppm2 7.269 CV 1 ASSI { 306} ( segid " " and resid 24 and name HD% ) (( segid " " and resid 24 and name HN )) 2.900 1.000 1.000 peak 306 spectrum 3 weight .10000E+01 volume .18030E-02 ppm1 7.178 ppm2 7.270 CV 1 ASSI { 309} ( segid " " and resid 71 and name HD1%) (( segid " " and resid 24 and name HN )) 3.300 1.300 1.300 peak 309 spectrum 3 weight .10000E+01 volume .81995E-03 ppm1 .422 ppm2 7.273 CV 1 ASSI { 310} (( segid " " and resid 21 and name HA )) (( segid " " and resid 25 and name HN )) 3.400 1.500 1.500 peak 310 spectrum 3 weight .10000E+01 volume .58476E-03 ppm1 3.976 ppm2 8.860 CV 1 ASSI { 311} (( segid " " and resid 22 and name HA )) (( segid " " and resid 25 and name HN )) 2.700 .900 .900 peak 311 spectrum 3 weight .10000E+01 volume .22779E-02 ppm1 4.419 ppm2 8.861 CV 1 ASSI { 312} ( segid " " and resid 22 and name HB% ) (( segid " " and resid 25 and name HN )) 3.600 1.600 1.600 peak 312 spectrum 3 weight .10000E+01 volume .45207E-03 ppm1 1.682 ppm2 8.862 CV 1 ASSI { 313} (( segid " " and resid 23 and name HA )) (( segid " " and resid 25 and name HN )) 3.000 1.200 1.200 peak 313 spectrum 3 weight .10000E+01 volume .12239E-02 ppm1 4.594 ppm2 8.860 CV 1 ASSI { 314} (( segid " " and resid 24 and name HA )) (( segid " " and resid 25 and name HN )) 3.200 1.300 1.300 peak 314 spectrum 3 weight .10000E+01 volume .86218E-03 ppm1 4.618 ppm2 8.860 CV 1 ASSI { 315} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 25 and name HN )) 3.200 1.200 1.200 peak 315 spectrum 3 weight .10000E+01 volume .98013E-03 ppm1 3.454 ppm2 8.860 CV 1 ASSI { 316} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 25 and name HN )) 3.100 1.200 1.200 peak 316 spectrum 3 weight .10000E+01 volume .11908E-02 ppm1 2.909 ppm2 8.859 CV 1 ASSI { 317} ( segid " " and resid 24 and name HD% ) (( segid " " and resid 25 and name HN )) 3.300 1.400 1.400 peak 317 spectrum 3 weight .10000E+01 volume .76677E-03 ppm1 7.178 ppm2 8.861 CV 1 ASSI { 318} (( segid " " and resid 24 and name HN )) (( segid " " and resid 25 and name HN )) 2.800 1.000 1.000 peak 318 spectrum 3 weight .10000E+01 volume .19963E-02 ppm1 7.268 ppm2 8.861 CV 1 ASSI { 319} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HN )) 2.700 .900 .900 peak 319 spectrum 3 weight .10000E+01 volume .26791E-02 ppm1 4.388 ppm2 8.861 CV 1 ASSI { 320} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HN )) 2.800 1.000 1.000 peak 320 spectrum 3 weight .10000E+01 volume .21945E-02 ppm1 3.143 ppm2 8.860 CV 1 ASSI { 321} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 25 and name HN )) 2.700 .900 .900 peak 321 spectrum 3 weight .10000E+01 volume .22426E-02 ppm1 2.637 ppm2 8.861 CV 1 ASSI { 322} (( segid " " and resid 25 and name HD21)) (( segid " " and resid 25 and name HN )) 3.400 1.400 1.400 peak 322 spectrum 3 weight .10000E+01 volume .67778E-03 ppm1 7.743 ppm2 8.860 CV 1 ASSI { 323} (( segid " " and resid 25 and name HD22)) (( segid " " and resid 25 and name HN )) 3.500 1.600 1.600 peak 323 spectrum 3 weight .10000E+01 volume .50616E-03 ppm1 6.909 ppm2 8.860 CV 1 ASSI { 326} (( segid " " and resid 27 and name HN )) (( segid " " and resid 25 and name HN )) 3.500 1.500 1.500 peak 326 spectrum 3 weight .10000E+01 volume .56603E-03 ppm1 8.558 ppm2 8.863 CV 1 ASSI { 327} ( segid " " and resid 71 and name HD1%) (( segid " " and resid 25 and name HN )) 3.600 1.700 1.700 peak 327 spectrum 3 weight .10000E+01 volume .41839E-03 ppm1 .423 ppm2 8.851 CV 1 ASSI { 328} ( segid " " and resid 103 and name HD1%) (( segid " " and resid 25 and name HN )) 2.800 1.000 1.000 peak 328 spectrum 3 weight .10000E+01 volume .18997E-02 ppm1 .929 ppm2 8.858 CV 1 ASSI { 329} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HD21)) 3.600 1.600 1.600 peak 329 spectrum 3 weight .10000E+01 volume .45979E-03 ppm1 4.388 ppm2 7.734 CV 1 ASSI { 330} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HD22)) 3.500 1.500 1.500 peak 330 spectrum 3 weight .10000E+01 volume .53078E-03 ppm1 4.388 ppm2 6.908 CV 1 ASSI { 331} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HD21)) 3.200 1.300 1.300 peak 331 spectrum 3 weight .10000E+01 volume .90873E-03 ppm1 3.143 ppm2 7.730 CV 1 ASSI { 332} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HD22)) 3.400 1.400 1.400 peak 332 spectrum 3 weight .10000E+01 volume .62627E-03 ppm1 3.142 ppm2 6.909 CV 1 ASSI { 333} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 25 and name HD21)) 3.500 1.500 1.500 peak 333 spectrum 3 weight .10000E+01 volume .56121E-03 ppm1 2.636 ppm2 7.731 CV 1 ASSI { 334} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 25 and name HD22)) 3.500 1.500 1.500 peak 334 spectrum 3 weight .10000E+01 volume .54022E-03 ppm1 2.636 ppm2 6.909 CV 1 ASSI { 339} ( segid " " and resid 98 and name HG1%) (( segid " " and resid 25 and name HD21)) 3.200 1.300 1.300 peak 339 spectrum 3 weight .10000E+01 volume .82989E-03 ppm1 .941 ppm2 7.727 CV 1 OR { 339} ( segid " " and resid 98 and name HG2%) (( segid " " and resid 25 and name HD21)) ASSI { 340} ( segid " " and resid 98 and name HG1%) (( segid " " and resid 25 and name HD22)) 3.100 1.200 1.200 peak 340 spectrum 3 weight .10000E+01 volume .10281E-02 ppm1 .941 ppm2 6.914 CV 1 OR { 340} ( segid " " and resid 98 and name HG2%) (( segid " " and resid 25 and name HD22)) ASSI { 341} (( segid " " and resid 22 and name HA )) (( segid " " and resid 26 and name HN )) 2.400 .700 .700 peak 341 spectrum 3 weight .10000E+01 volume .52243E-02 ppm1 4.419 ppm2 8.129 CV 1 ASSI { 342} ( segid " " and resid 22 and name HB% ) (( segid " " and resid 26 and name HN )) 3.400 1.400 1.400 peak 342 spectrum 3 weight .10000E+01 volume .62797E-03 ppm1 1.680 ppm2 8.130 CV 1 ASSI { 343} (( segid " " and resid 23 and name HA )) (( segid " " and resid 26 and name HN )) 2.800 1.000 1.000 peak 343 spectrum 3 weight .10000E+01 volume .20887E-02 ppm1 4.595 ppm2 8.129 CV 1 ASSI { 344} (( segid " " and resid 24 and name HA )) (( segid " " and resid 26 and name HN )) 2.900 1.000 1.000 peak 344 spectrum 3 weight .10000E+01 volume .17311E-02 ppm1 4.618 ppm2 8.129 CV 1 ASSI { 345} (( segid " " and resid 24 and name HN )) (( segid " " and resid 26 and name HN )) 3.500 1.600 1.600 peak 345 spectrum 3 weight .10000E+01 volume .50156E-03 ppm1 7.270 ppm2 8.129 CV 1 ASSI { 346} (( segid " " and resid 25 and name HA )) (( segid " " and resid 26 and name HN )) 2.400 .700 .700 peak 346 spectrum 3 weight .10000E+01 volume .44978E-02 ppm1 4.392 ppm2 8.129 CV 1 ASSI { 347} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 26 and name HN )) 2.700 .900 .900 peak 347 spectrum 3 weight .10000E+01 volume .25005E-02 ppm1 3.143 ppm2 8.130 CV 1 ASSI { 348} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 26 and name HN )) 2.900 1.000 1.000 peak 348 spectrum 3 weight .10000E+01 volume .17357E-02 ppm1 2.637 ppm2 8.130 CV 1 ASSI { 349} (( segid " " and resid 25 and name HN )) (( segid " " and resid 26 and name HN )) 2.500 .800 .800 peak 349 spectrum 3 weight .10000E+01 volume .39581E-02 ppm1 8.859 ppm2 8.129 CV 1 ASSI { 350} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HN )) 2.400 .700 .700 peak 350 spectrum 3 weight .10000E+01 volume .52243E-02 ppm1 4.404 ppm2 8.129 CV 1 ASSI { 351} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HN )) 2.300 .700 .700 peak 351 spectrum 3 weight .10000E+01 volume .59852E-02 ppm1 3.006 ppm2 8.130 CV 1 ASSI { 352} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HN )) 2.400 .700 .700 peak 352 spectrum 3 weight .10000E+01 volume .47801E-02 ppm1 2.962 ppm2 8.130 CV 1 ASSI { 353} (( segid " " and resid 26 and name HD21)) (( segid " " and resid 26 and name HN )) 3.000 1.200 1.200 peak 353 spectrum 3 weight .10000E+01 volume .12385E-02 ppm1 7.749 ppm2 8.127 CV 1 ASSI { 356} (( segid " " and resid 28 and name HN )) (( segid " " and resid 26 and name HN )) 2.500 .800 .800 peak 356 spectrum 3 weight .10000E+01 volume .35844E-02 ppm1 8.280 ppm2 8.129 CV 1 ASSI { 357} ( segid " " and resid 103 and name HD1%) (( segid " " and resid 26 and name HN )) 3.200 1.300 1.300 peak 357 spectrum 3 weight .10000E+01 volume .84133E-03 ppm1 .932 ppm2 8.126 CV 1 ASSI { 358} ( segid " " and resid 22 and name HB% ) (( segid " " and resid 26 and name HD21)) 3.700 1.700 1.700 peak 358 spectrum 3 weight .10000E+01 volume .35744E-03 ppm1 1.683 ppm2 7.744 CV 1 ASSI { 359} ( segid " " and resid 22 and name HB% ) (( segid " " and resid 26 and name HD22)) 3.500 1.500 1.500 peak 359 spectrum 3 weight .10000E+01 volume .54760E-03 ppm1 1.682 ppm2 6.995 CV 1 ASSI { 360} (( segid " " and resid 23 and name HA )) (( segid " " and resid 26 and name HD21)) 3.200 1.300 1.300 peak 360 spectrum 3 weight .10000E+01 volume .92520E-03 ppm1 4.594 ppm2 7.747 CV 1 ASSI { 361} (( segid " " and resid 23 and name HA )) (( segid " " and resid 26 and name HD22)) 3.300 1.400 1.400 peak 361 spectrum 3 weight .10000E+01 volume .74134E-03 ppm1 4.594 ppm2 6.996 CV 1 ASSI { 362} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HD21)) 3.700 1.700 1.700 peak 362 spectrum 3 weight .10000E+01 volume .36597E-03 ppm1 4.410 ppm2 7.747 CV 1 ASSI { 363} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HD22)) 3.500 1.500 1.500 peak 363 spectrum 3 weight .10000E+01 volume .57424E-03 ppm1 4.413 ppm2 6.995 CV 1 ASSI { 364} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HD21)) 2.700 .900 .900 peak 364 spectrum 3 weight .10000E+01 volume .27231E-02 ppm1 3.006 ppm2 7.749 CV 1 ASSI { 365} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HD22)) 2.700 .900 .900 peak 365 spectrum 3 weight .10000E+01 volume .25342E-02 ppm1 3.004 ppm2 6.995 CV 1 ASSI { 366} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HD21)) 2.800 1.000 1.000 peak 366 spectrum 3 weight .10000E+01 volume .19286E-02 ppm1 2.964 ppm2 7.749 CV 1 ASSI { 367} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HD22)) 2.900 1.000 1.000 peak 367 spectrum 3 weight .10000E+01 volume .18072E-02 ppm1 2.964 ppm2 6.995 CV 1 ASSI { 369} (( segid " " and resid 26 and name HD21)) (( segid " " and resid 26 and name HD22)) 1.800 .400 .400 peak 369 spectrum 3 weight .10000E+01 volume .32720E-01 ppm1 7.751 ppm2 6.995 CV 1 ASSI { 372} (( segid " " and resid 23 and name HA )) (( segid " " and resid 27 and name HN )) 3.000 1.200 1.200 peak 372 spectrum 3 weight .10000E+01 volume .12113E-02 ppm1 4.594 ppm2 8.556 CV 1 ASSI { 373} (( segid " " and resid 24 and name HA )) (( segid " " and resid 27 and name HN )) 2.900 1.100 1.100 peak 373 spectrum 3 weight .10000E+01 volume .15371E-02 ppm1 4.618 ppm2 8.556 CV 1 ASSI { 374} ( segid " " and resid 24 and name HD% ) (( segid " " and resid 27 and name HN )) 3.100 1.200 1.200 peak 374 spectrum 3 weight .10000E+01 volume .10141E-02 ppm1 7.175 ppm2 8.556 CV 1 ASSI { 375} (( segid " " and resid 25 and name HA )) (( segid " " and resid 27 and name HN )) 3.000 1.100 1.100 peak 375 spectrum 3 weight .10000E+01 volume .13495E-02 ppm1 4.388 ppm2 8.556 CV 1 ASSI { 377} (( segid " " and resid 26 and name HA )) (( segid " " and resid 27 and name HN )) 3.100 1.200 1.200 peak 377 spectrum 3 weight .10000E+01 volume .11927E-02 ppm1 4.406 ppm2 8.556 CV 1 ASSI { 378} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 27 and name HN )) 2.800 1.000 1.000 peak 378 spectrum 3 weight .10000E+01 volume .20217E-02 ppm1 3.006 ppm2 8.556 CV 1 ASSI { 379} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 27 and name HN )) 2.700 .900 .900 peak 379 spectrum 3 weight .10000E+01 volume .23335E-02 ppm1 2.960 ppm2 8.556 CV 1 ASSI { 380} (( segid " " and resid 26 and name HN )) (( segid " " and resid 27 and name HN )) 2.700 .900 .900 peak 380 spectrum 3 weight .10000E+01 volume .22701E-02 ppm1 8.129 ppm2 8.558 CV 1 ASSI { 381} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HN )) 2.700 .900 .900 peak 381 spectrum 3 weight .10000E+01 volume .27717E-02 ppm1 4.202 ppm2 8.556 CV 1 ASSI { 382} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 27 and name HN )) 2.700 .900 .900 peak 382 spectrum 3 weight .10000E+01 volume .24711E-02 ppm1 3.673 ppm2 8.556 CV 1 ASSI { 383} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 27 and name HN )) 2.600 .800 .800 peak 383 spectrum 3 weight .10000E+01 volume .33700E-02 ppm1 3.419 ppm2 8.556 CV 1 ASSI { 384} (( segid " " and resid 27 and name HD1 )) (( segid " " and resid 27 and name HN )) 3.300 1.300 1.300 peak 384 spectrum 3 weight .10000E+01 volume .81447E-03 ppm1 7.428 ppm2 8.559 CV 1 ASSI { 385} (( segid " " and resid 27 and name HE3 )) (( segid " " and resid 27 and name HN )) 3.200 1.300 1.300 peak 385 spectrum 3 weight .10000E+01 volume .82698E-03 ppm1 7.131 ppm2 8.556 CV 1 ASSI { 388} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HE1 )) 3.300 1.400 1.400 peak 388 spectrum 3 weight .10000E+01 volume .76121E-03 ppm1 4.191 ppm2 10.467 CV 1 ASSI { 389} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 27 and name HE1 )) 3.500 1.500 1.500 peak 389 spectrum 3 weight .10000E+01 volume .56897E-03 ppm1 3.662 ppm2 10.468 CV 1 ASSI { 390} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 27 and name HE1 )) 3.100 1.200 1.200 peak 390 spectrum 3 weight .10000E+01 volume .11698E-02 ppm1 3.423 ppm2 10.468 CV 1 ASSI { 391} (( segid " " and resid 27 and name HD1 )) (( segid " " and resid 27 and name HE1 )) 2.000 .500 .500 peak 391 spectrum 3 weight .10000E+01 volume .14330E-01 ppm1 7.429 ppm2 10.473 CV 1 ASSI { 392} (( segid " " and resid 27 and name HH2 )) (( segid " " and resid 27 and name HE1 )) 3.600 1.600 1.600 peak 392 spectrum 3 weight .10000E+01 volume .47003E-03 ppm1 7.040 ppm2 10.469 CV 1 ASSI { 393} (( segid " " and resid 27 and name HZ2 )) (( segid " " and resid 27 and name HE1 )) 2.400 .700 .700 peak 393 spectrum 3 weight .10000E+01 volume .56947E-02 ppm1 7.387 ppm2 10.473 CV 1 ASSI { 394} ( segid " " and resid 31 and name HB% ) (( segid " " and resid 27 and name HE1 )) 3.200 1.300 1.300 peak 394 spectrum 3 weight .10000E+01 volume .93415E-03 ppm1 .780 ppm2 10.466 CV 1 ASSI { 396} (( segid " " and resid 60 and name HB )) (( segid " " and resid 27 and name HE1 )) 3.700 1.700 1.700 peak 396 spectrum 3 weight .10000E+01 volume .39114E-03 ppm1 4.506 ppm2 10.470 CV 1 ASSI { 397} ( segid " " and resid 60 and name HG2%) (( segid " " and resid 27 and name HE1 )) 3.200 1.300 1.300 peak 397 spectrum 3 weight .10000E+01 volume .95906E-03 ppm1 1.417 ppm2 10.472 CV 1 ASSI { 398} ( segid " " and resid 64 and name HB% ) (( segid " " and resid 27 and name HE1 )) 3.200 1.300 1.300 peak 398 spectrum 3 weight .10000E+01 volume .92734E-03 ppm1 1.392 ppm2 10.472 CV 1 ASSI { 399} (( segid " " and resid 24 and name HA )) (( segid " " and resid 28 and name HN )) 3.600 1.600 1.600 peak 399 spectrum 3 weight .10000E+01 volume .46010E-03 ppm1 4.617 ppm2 8.275 CV 1 ASSI { 400} (( segid " " and resid 25 and name HA )) (( segid " " and resid 28 and name HN )) 3.300 1.300 1.300 peak 400 spectrum 3 weight .10000E+01 volume .81218E-03 ppm1 4.386 ppm2 8.277 CV 1 ASSI { 401} (( segid " " and resid 26 and name HA )) (( segid " " and resid 28 and name HN )) 3.500 1.500 1.500 peak 401 spectrum 3 weight .10000E+01 volume .52033E-03 ppm1 4.406 ppm2 8.278 CV 1 ASSI { 403} (( segid " " and resid 27 and name HA )) (( segid " " and resid 28 and name HN )) 3.400 1.400 1.400 peak 403 spectrum 3 weight .10000E+01 volume .67194E-03 ppm1 4.204 ppm2 8.277 CV 1 ASSI { 404} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 28 and name HN )) 3.200 1.300 1.300 peak 404 spectrum 3 weight .10000E+01 volume .84422E-03 ppm1 3.667 ppm2 8.278 CV 1 ASSI { 405} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 28 and name HN )) 3.400 1.500 1.500 peak 405 spectrum 3 weight .10000E+01 volume .61136E-03 ppm1 3.419 ppm2 8.279 CV 1 ASSI { 406} (( segid " " and resid 27 and name HE3 )) (( segid " " and resid 28 and name HN )) 2.900 1.000 1.000 peak 406 spectrum 3 weight .10000E+01 volume .16747E-02 ppm1 7.131 ppm2 8.278 CV 1 ASSI { 407} (( segid " " and resid 27 and name HN )) (( segid " " and resid 28 and name HN )) 3.200 1.300 1.300 peak 407 spectrum 3 weight .10000E+01 volume .87139E-03 ppm1 8.564 ppm2 8.277 CV 1 ASSI { 408} (( segid " " and resid 27 and name HZ3 )) (( segid " " and resid 28 and name HN )) 3.400 1.500 1.500 peak 408 spectrum 3 weight .10000E+01 volume .58369E-03 ppm1 7.001 ppm2 8.279 CV 1 ASSI { 409} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HN )) 3.100 1.200 1.200 peak 409 spectrum 3 weight .10000E+01 volume .11412E-02 ppm1 3.327 ppm2 8.279 CV 1 ASSI { 410} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HN )) 3.200 1.300 1.300 peak 410 spectrum 3 weight .10000E+01 volume .92643E-03 ppm1 2.703 ppm2 8.275 CV 1 ASSI { 411} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 28 and name HN )) 3.100 1.200 1.200 peak 411 spectrum 3 weight .10000E+01 volume .10441E-02 ppm1 2.507 ppm2 8.277 CV 1 ASSI { 412} ( segid " " and resid 28 and name HE% ) (( segid " " and resid 28 and name HN )) 3.200 1.200 1.200 peak 412 spectrum 3 weight .10000E+01 volume .99131E-03 ppm1 2.407 ppm2 8.279 CV 1 ASSI { 413} (( segid " " and resid 28 and name HG2 )) (( segid " " and resid 28 and name HN )) 3.100 1.200 1.200 peak 413 spectrum 3 weight .10000E+01 volume .11561E-02 ppm1 2.430 ppm2 8.278 CV 1 ASSI { 414} (( segid " " and resid 28 and name HG3 )) (( segid " " and resid 28 and name HN )) 3.300 1.300 1.300 peak 414 spectrum 3 weight .10000E+01 volume .81968E-03 ppm1 2.241 ppm2 8.278 CV 1 ASSI { 416} (( segid " " and resid 25 and name HA )) (( segid " " and resid 29 and name HN )) 2.900 1.100 1.100 peak 416 spectrum 3 weight .10000E+01 volume .15045E-02 ppm1 4.388 ppm2 8.277 CV 1 ASSI { 417} (( segid " " and resid 26 and name HA )) (( segid " " and resid 29 and name HN )) 3.000 1.100 1.100 peak 417 spectrum 3 weight .10000E+01 volume .13509E-02 ppm1 4.404 ppm2 8.277 CV 1 ASSI { 418} (( segid " " and resid 27 and name HN )) (( segid " " and resid 29 and name HN )) 3.500 1.500 1.500 peak 418 spectrum 3 weight .10000E+01 volume .54313E-03 ppm1 8.560 ppm2 8.280 CV 1 ASSI { 419} (( segid " " and resid 28 and name HA )) (( segid " " and resid 29 and name HN )) 3.400 1.500 1.500 peak 419 spectrum 3 weight .10000E+01 volume .60701E-03 ppm1 3.325 ppm2 8.279 CV 1 ASSI { 420} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HN )) 2.600 .800 .800 peak 420 spectrum 3 weight .10000E+01 volume .32824E-02 ppm1 3.903 ppm2 8.279 CV 1 ASSI { 421} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 29 and name HN )) 2.800 1.000 1.000 peak 421 spectrum 3 weight .10000E+01 volume .22012E-02 ppm1 2.177 ppm2 8.279 CV 1 ASSI { 422} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 29 and name HN )) 2.500 .800 .800 peak 422 spectrum 3 weight .10000E+01 volume .41686E-02 ppm1 2.083 ppm2 8.279 CV 1 ASSI { 423} (( segid " " and resid 29 and name HG2 )) (( segid " " and resid 29 and name HN )) 2.800 .900 .900 peak 423 spectrum 3 weight .10000E+01 volume .22242E-02 ppm1 2.475 ppm2 8.279 CV 1 OR { 423} (( segid " " and resid 29 and name HG3 )) (( segid " " and resid 29 and name HN )) ASSI { 424} (( segid " " and resid 30 and name HN )) (( segid " " and resid 29 and name HN )) 3.000 1.100 1.100 peak 424 spectrum 3 weight .10000E+01 volume .13731E-02 ppm1 8.052 ppm2 8.279 CV 1 ASSI { 427} (( segid " " and resid 26 and name HA )) (( segid " " and resid 30 and name HN )) 3.200 1.300 1.300 peak 427 spectrum 3 weight .10000E+01 volume .94183E-03 ppm1 4.404 ppm2 8.049 CV 1 ASSI { 428} (( segid " " and resid 27 and name HA )) (( segid " " and resid 30 and name HN )) 2.700 .900 .900 peak 428 spectrum 3 weight .10000E+01 volume .27663E-02 ppm1 4.202 ppm2 8.049 CV 1 ASSI { 429} (( segid " " and resid 28 and name HA )) (( segid " " and resid 30 and name HN )) 3.700 1.700 1.700 peak 429 spectrum 3 weight .10000E+01 volume .37054E-03 ppm1 3.325 ppm2 8.049 CV 1 ASSI { 430} (( segid " " and resid 29 and name HA )) (( segid " " and resid 30 and name HN )) 2.200 .600 .600 peak 430 spectrum 3 weight .10000E+01 volume .88190E-02 ppm1 3.903 ppm2 8.049 CV 1 ASSI { 431} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 30 and name HN )) 2.900 1.100 1.100 peak 431 spectrum 3 weight .10000E+01 volume .15830E-02 ppm1 2.178 ppm2 8.050 CV 1 ASSI { 432} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 30 and name HN )) 2.500 .800 .800 peak 432 spectrum 3 weight .10000E+01 volume .44760E-02 ppm1 2.083 ppm2 8.050 CV 1 ASSI { 433} (( segid " " and resid 29 and name HG2 )) (( segid " " and resid 30 and name HN )) 3.000 1.100 1.100 peak 433 spectrum 3 weight .10000E+01 volume .13283E-02 ppm1 2.474 ppm2 8.050 CV 1 OR { 433} (( segid " " and resid 29 and name HG3 )) (( segid " " and resid 30 and name HN )) ASSI { 434} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HN )) 2.300 .700 .700 peak 434 spectrum 3 weight .10000E+01 volume .60454E-02 ppm1 4.157 ppm2 8.049 CV 1 ASSI { 435} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HN )) 2.200 .600 .600 peak 435 spectrum 3 weight .10000E+01 volume .82857E-02 ppm1 3.880 ppm2 8.048 CV 1 OR { 435} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HN )) ASSI { 437} ( segid " " and resid 31 and name HB% ) (( segid " " and resid 30 and name HN )) 3.200 1.300 1.300 peak 437 spectrum 3 weight .10000E+01 volume .90318E-03 ppm1 .773 ppm2 8.050 CV 1 ASSI { 438} (( segid " " and resid 31 and name HN )) (( segid " " and resid 30 and name HN )) 2.600 .900 .900 peak 438 spectrum 3 weight .10000E+01 volume .29352E-02 ppm1 7.973 ppm2 8.049 CV 1 ASSI { 439} (( segid " " and resid 32 and name HN )) (( segid " " and resid 30 and name HN )) 2.700 .900 .900 peak 439 spectrum 3 weight .10000E+01 volume .23077E-02 ppm1 8.240 ppm2 8.049 CV 1 ASSI { 440} (( segid " " and resid 27 and name HA )) (( segid " " and resid 31 and name HN )) 3.100 1.200 1.200 peak 440 spectrum 3 weight .10000E+01 volume .11403E-02 ppm1 4.202 ppm2 7.975 CV 1 ASSI { 441} (( segid " " and resid 28 and name HA )) (( segid " " and resid 31 and name HN )) 3.100 1.200 1.200 peak 441 spectrum 3 weight .10000E+01 volume .10282E-02 ppm1 3.326 ppm2 7.976 CV 1 ASSI { 442} (( segid " " and resid 29 and name HA )) (( segid " " and resid 31 and name HN )) 2.500 .800 .800 peak 442 spectrum 3 weight .10000E+01 volume .37944E-02 ppm1 3.904 ppm2 7.975 CV 1 ASSI { 443} (( segid " " and resid 29 and name HN )) (( segid " " and resid 31 and name HN )) 2.900 1.000 1.000 peak 443 spectrum 3 weight .10000E+01 volume .17851E-02 ppm1 8.281 ppm2 7.978 CV 1 ASSI { 444} (( segid " " and resid 30 and name HA )) (( segid " " and resid 31 and name HN )) 2.900 1.000 1.000 peak 444 spectrum 3 weight .10000E+01 volume .17107E-02 ppm1 4.157 ppm2 7.975 CV 1 ASSI { 445} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 31 and name HN )) 2.400 .700 .700 peak 445 spectrum 3 weight .10000E+01 volume .47988E-02 ppm1 3.880 ppm2 7.975 CV 1 OR { 445} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 31 and name HN )) ASSI { 447} (( segid " " and resid 31 and name HA )) (( segid " " and resid 31 and name HN )) 2.500 .800 .800 peak 447 spectrum 3 weight .10000E+01 volume .42098E-02 ppm1 3.765 ppm2 7.975 CV 1 ASSI { 448} ( segid " " and resid 31 and name HB% ) (( segid " " and resid 31 and name HN )) 2.300 .700 .700 peak 448 spectrum 3 weight .10000E+01 volume .64116E-02 ppm1 .781 ppm2 7.974 CV 1 ASSI { 450} (( segid " " and resid 32 and name HN )) (( segid " " and resid 31 and name HN )) 2.700 .900 .900 peak 450 spectrum 3 weight .10000E+01 volume .24514E-02 ppm1 8.238 ppm2 7.978 CV 1 ASSI { 451} (( segid " " and resid 33 and name HN )) (( segid " " and resid 31 and name HN )) 3.500 1.500 1.500 peak 451 spectrum 3 weight .10000E+01 volume .55564E-03 ppm1 7.339 ppm2 7.976 CV 1 ASSI { 452} (( segid " " and resid 28 and name HA )) (( segid " " and resid 32 and name HN )) 3.500 1.500 1.500 peak 452 spectrum 3 weight .10000E+01 volume .53769E-03 ppm1 3.328 ppm2 8.238 CV 1 ASSI { 453} (( segid " " and resid 29 and name HA )) (( segid " " and resid 32 and name HN )) 3.100 1.200 1.200 peak 453 spectrum 3 weight .10000E+01 volume .11992E-02 ppm1 3.902 ppm2 8.238 CV 1 ASSI { 454} (( segid " " and resid 31 and name HA )) (( segid " " and resid 32 and name HN )) 3.000 1.100 1.100 peak 454 spectrum 3 weight .10000E+01 volume .12919E-02 ppm1 3.765 ppm2 8.239 CV 1 ASSI { 455} ( segid " " and resid 31 and name HB% ) (( segid " " and resid 32 and name HN )) 2.600 .900 .900 peak 455 spectrum 3 weight .10000E+01 volume .29177E-02 ppm1 .781 ppm2 8.238 CV 1 ASSI { 457} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HN )) 2.800 1.000 1.000 peak 457 spectrum 3 weight .10000E+01 volume .18424E-02 ppm1 3.627 ppm2 8.239 CV 1 ASSI { 458} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HN )) 3.100 1.200 1.200 peak 458 spectrum 3 weight .10000E+01 volume .11746E-02 ppm1 1.825 ppm2 8.237 CV 1 ASSI { 459} (( segid " " and resid 32 and name HG3 )) (( segid " " and resid 32 and name HN )) 2.800 1.000 1.000 peak 459 spectrum 3 weight .10000E+01 volume .18472E-02 ppm1 2.732 ppm2 8.236 CV 1 OR { 459} (( segid " " and resid 32 and name HG2 )) (( segid " " and resid 32 and name HN )) ASSI { 461} (( segid " " and resid 33 and name HN )) (( segid " " and resid 32 and name HN )) 2.800 1.000 1.000 peak 461 spectrum 3 weight .10000E+01 volume .19205E-02 ppm1 7.338 ppm2 8.239 CV 1 ASSI { 462} ( segid " " and resid 110 and name HG1%) (( segid " " and resid 32 and name HN )) 3.200 1.300 1.300 peak 462 spectrum 3 weight .10000E+01 volume .94161E-03 ppm1 .953 ppm2 8.238 CV 1 ASSI { 463} ( segid " " and resid 110 and name HG2%) (( segid " " and resid 32 and name HN )) 3.400 1.400 1.400 peak 463 spectrum 3 weight .10000E+01 volume .66976E-03 ppm1 .665 ppm2 8.238 CV 1 ASSI { 464} (( segid " " and resid 29 and name HA )) (( segid " " and resid 33 and name HN )) 2.900 1.100 1.100 peak 464 spectrum 3 weight .10000E+01 volume .15681E-02 ppm1 3.904 ppm2 7.343 CV 1 ASSI { 465} (( segid " " and resid 30 and name HA )) (( segid " " and resid 33 and name HN )) 3.000 1.100 1.100 peak 465 spectrum 3 weight .10000E+01 volume .13540E-02 ppm1 4.157 ppm2 7.343 CV 1 ASSI { 466} (( segid " " and resid 31 and name HA )) (( segid " " and resid 33 and name HN )) 3.800 1.800 1.800 peak 466 spectrum 3 weight .10000E+01 volume .30121E-03 ppm1 3.766 ppm2 7.343 CV 1 ASSI { 467} (( segid " " and resid 32 and name HA )) (( segid " " and resid 33 and name HN )) 3.300 1.300 1.300 peak 467 spectrum 3 weight .10000E+01 volume .78115E-03 ppm1 3.627 ppm2 7.343 CV 1 ASSI { 468} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 33 and name HN )) 3.100 1.200 1.200 peak 468 spectrum 3 weight .10000E+01 volume .11204E-02 ppm1 1.829 ppm2 7.346 CV 1 ASSI { 469} (( segid " " and resid 32 and name HG2 )) (( segid " " and resid 33 and name HN )) 3.100 1.200 1.200 peak 469 spectrum 3 weight .10000E+01 volume .11690E-02 ppm1 2.733 ppm2 7.342 CV 1 OR { 469} (( segid " " and resid 32 and name HG3 )) (( segid " " and resid 33 and name HN )) ASSI { 470} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HN )) 2.500 .800 .800 peak 470 spectrum 3 weight .10000E+01 volume .39438E-02 ppm1 3.952 ppm2 7.344 CV 1 ASSI { 471} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 33 and name HN )) 2.500 .800 .800 peak 471 spectrum 3 weight .10000E+01 volume .36621E-02 ppm1 2.200 ppm2 7.342 CV 1 ASSI { 472} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 33 and name HN )) 2.200 .600 .600 peak 472 spectrum 3 weight .10000E+01 volume .90731E-02 ppm1 2.083 ppm2 7.342 CV 1 ASSI { 473} (( segid " " and resid 33 and name HG2 )) (( segid " " and resid 33 and name HN )) 2.800 1.000 1.000 peak 473 spectrum 3 weight .10000E+01 volume .19398E-02 ppm1 2.358 ppm2 7.342 CV 1 OR { 473} (( segid " " and resid 33 and name HG3 )) (( segid " " and resid 33 and name HN )) ASSI { 476} (( segid " " and resid 30 and name HA )) (( segid " " and resid 34 and name HN )) 3.100 1.200 1.200 peak 476 spectrum 3 weight .10000E+01 volume .10970E-02 ppm1 4.157 ppm2 7.879 CV 1 ASSI { 477} (( segid " " and resid 31 and name HA )) (( segid " " and resid 34 and name HN )) 3.000 1.100 1.100 peak 477 spectrum 3 weight .10000E+01 volume .13668E-02 ppm1 3.765 ppm2 7.880 CV 1 ASSI { 478} ( segid " " and resid 31 and name HB% ) (( segid " " and resid 34 and name HN )) 3.200 1.300 1.300 peak 478 spectrum 3 weight .10000E+01 volume .95267E-03 ppm1 .769 ppm2 7.879 CV 1 ASSI { 479} (( segid " " and resid 33 and name HA )) (( segid " " and resid 34 and name HN )) 3.000 1.100 1.100 peak 479 spectrum 3 weight .10000E+01 volume .12997E-02 ppm1 3.949 ppm2 7.877 CV 1 ASSI { 480} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 34 and name HN )) 2.900 1.000 1.000 peak 480 spectrum 3 weight .10000E+01 volume .17218E-02 ppm1 2.207 ppm2 7.879 CV 1 ASSI { 481} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 34 and name HN )) 2.400 .700 .700 peak 481 spectrum 3 weight .10000E+01 volume .46637E-02 ppm1 2.085 ppm2 7.879 CV 1 ASSI { 482} (( segid " " and resid 33 and name HG2 )) (( segid " " and resid 34 and name HN )) 3.500 1.500 1.500 peak 482 spectrum 3 weight .10000E+01 volume .54229E-03 ppm1 2.359 ppm2 7.880 CV 1 OR { 482} (( segid " " and resid 33 and name HG3 )) (( segid " " and resid 34 and name HN )) ASSI { 483} (( segid " " and resid 33 and name HN )) (( segid " " and resid 34 and name HN )) 2.500 .800 .800 peak 483 spectrum 3 weight .10000E+01 volume .40148E-02 ppm1 7.348 ppm2 7.877 CV 1 ASSI { 484} (( segid " " and resid 34 and name HA )) (( segid " " and resid 34 and name HN )) 2.400 .700 .700 peak 484 spectrum 3 weight .10000E+01 volume .50203E-02 ppm1 4.317 ppm2 7.877 CV 1 ASSI { 485} (( segid " " and resid 34 and name HB2 )) (( segid " " and resid 34 and name HN )) 2.500 .800 .800 peak 485 spectrum 3 weight .10000E+01 volume .36711E-02 ppm1 2.571 ppm2 7.881 CV 1 ASSI { 486} (( segid " " and resid 34 and name HB3 )) (( segid " " and resid 34 and name HN )) 2.600 .900 .900 peak 486 spectrum 3 weight .10000E+01 volume .29657E-02 ppm1 2.504 ppm2 7.881 CV 1 ASSI { 488} (( segid " " and resid 35 and name HN )) (( segid " " and resid 34 and name HN )) 2.600 .900 .900 peak 488 spectrum 3 weight .10000E+01 volume .28702E-02 ppm1 8.250 ppm2 7.880 CV 1 ASSI { 489} (( segid " " and resid 32 and name HA )) (( segid " " and resid 35 and name HN )) 3.400 1.400 1.400 peak 489 spectrum 3 weight .10000E+01 volume .66741E-03 ppm1 3.626 ppm2 8.245 CV 1 ASSI { 490} (( segid " " and resid 33 and name HN )) (( segid " " and resid 35 and name HN )) 2.800 1.000 1.000 peak 490 spectrum 3 weight .10000E+01 volume .20312E-02 ppm1 7.344 ppm2 8.246 CV 1 ASSI { 491} (( segid " " and resid 34 and name HA )) (( segid " " and resid 35 and name HN )) 3.000 1.200 1.200 peak 491 spectrum 3 weight .10000E+01 volume .12255E-02 ppm1 4.318 ppm2 8.245 CV 1 ASSI { 492} (( segid " " and resid 34 and name HB2 )) (( segid " " and resid 35 and name HN )) 3.100 1.200 1.200 peak 492 spectrum 3 weight .10000E+01 volume .10170E-02 ppm1 2.570 ppm2 8.244 CV 1 ASSI { 493} (( segid " " and resid 34 and name HB3 )) (( segid " " and resid 35 and name HN )) 3.000 1.100 1.100 peak 493 spectrum 3 weight .10000E+01 volume .14405E-02 ppm1 2.504 ppm2 8.244 CV 1 ASSI { 495} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HN )) 3.000 1.100 1.100 peak 495 spectrum 3 weight .10000E+01 volume .14483E-02 ppm1 3.874 ppm2 8.245 CV 1 ASSI { 496} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 35 and name HN )) 3.000 1.100 1.100 peak 496 spectrum 3 weight .10000E+01 volume .12465E-02 ppm1 1.752 ppm2 8.246 CV 1 ASSI { 497} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 35 and name HN )) 2.700 .900 .900 peak 497 spectrum 3 weight .10000E+01 volume .23089E-02 ppm1 1.645 ppm2 8.246 CV 1 ASSI { 498} ( segid " " and resid 35 and name HD1%) (( segid " " and resid 35 and name HN )) 2.900 1.100 1.100 peak 498 spectrum 3 weight .10000E+01 volume .15088E-02 ppm1 .792 ppm2 8.247 CV 1 ASSI { 499} ( segid " " and resid 35 and name HD2%) (( segid " " and resid 35 and name HN )) 3.000 1.100 1.100 peak 499 spectrum 3 weight .10000E+01 volume .14396E-02 ppm1 .697 ppm2 8.247 CV 1 ASSI { 500} (( segid " " and resid 35 and name HG )) (( segid " " and resid 35 and name HN )) 3.100 1.200 1.200 peak 500 spectrum 3 weight .10000E+01 volume .10810E-02 ppm1 1.292 ppm2 8.247 CV 1 ASSI { 502} (( segid " " and resid 36 and name HN )) (( segid " " and resid 35 and name HN )) 2.900 1.100 1.100 peak 502 spectrum 3 weight .10000E+01 volume .15495E-02 ppm1 7.321 ppm2 8.247 CV 1 ASSI { 503} (( segid " " and resid 37 and name HN )) (( segid " " and resid 35 and name HN )) 2.900 1.000 1.000 peak 503 spectrum 3 weight .10000E+01 volume .18034E-02 ppm1 7.363 ppm2 8.247 CV 1 ASSI { 504} (( segid " " and resid 33 and name HA )) (( segid " " and resid 36 and name HN )) 3.200 1.300 1.300 peak 504 spectrum 3 weight .10000E+01 volume .86594E-03 ppm1 3.951 ppm2 7.318 CV 1 ASSI { 505} (( segid " " and resid 34 and name HA )) (( segid " " and resid 36 and name HN )) 2.600 .900 .900 peak 505 spectrum 3 weight .10000E+01 volume .30675E-02 ppm1 4.314 ppm2 7.317 CV 1 ASSI { 506} (( segid " " and resid 34 and name HN )) (( segid " " and resid 36 and name HN )) 3.600 1.600 1.600 peak 506 spectrum 3 weight .10000E+01 volume .46040E-03 ppm1 7.878 ppm2 7.313 CV 1 ASSI { 507} (( segid " " and resid 35 and name HA )) (( segid " " and resid 36 and name HN )) 3.500 1.500 1.500 peak 507 spectrum 3 weight .10000E+01 volume .56157E-03 ppm1 3.874 ppm2 7.317 CV 1 ASSI { 508} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 36 and name HN )) 3.300 1.400 1.400 peak 508 spectrum 3 weight .10000E+01 volume .70244E-03 ppm1 1.752 ppm2 7.319 CV 1 ASSI { 509} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 36 and name HN )) 3.600 1.600 1.600 peak 509 spectrum 3 weight .10000E+01 volume .47731E-03 ppm1 1.646 ppm2 7.319 CV 1 ASSI { 510} ( segid " " and resid 35 and name HD1%) (( segid " " and resid 36 and name HN )) 3.100 1.200 1.200 peak 510 spectrum 3 weight .10000E+01 volume .11711E-02 ppm1 .792 ppm2 7.317 CV 1 ASSI { 511} ( segid " " and resid 35 and name HD2%) (( segid " " and resid 36 and name HN )) 3.300 1.400 1.400 peak 511 spectrum 3 weight .10000E+01 volume .74352E-03 ppm1 .696 ppm2 7.317 CV 1 ASSI { 512} (( segid " " and resid 35 and name HG )) (( segid " " and resid 36 and name HN )) 3.400 1.500 1.500 peak 512 spectrum 3 weight .10000E+01 volume .61791E-03 ppm1 1.290 ppm2 7.317 CV 1 ASSI { 513} (( segid " " and resid 36 and name HA )) (( segid " " and resid 36 and name HN )) 2.600 .800 .800 peak 513 spectrum 3 weight .10000E+01 volume .35134E-02 ppm1 4.296 ppm2 7.317 CV 1 ASSI { 514} (( segid " " and resid 36 and name HB2 )) (( segid " " and resid 36 and name HN )) 2.600 .800 .800 peak 514 spectrum 3 weight .10000E+01 volume .35158E-02 ppm1 2.222 ppm2 7.319 CV 1 ASSI { 515} (( segid " " and resid 36 and name HB3 )) (( segid " " and resid 36 and name HN )) 2.700 .900 .900 peak 515 spectrum 3 weight .10000E+01 volume .25831E-02 ppm1 1.980 ppm2 7.319 CV 1 ASSI { 516} (( segid " " and resid 36 and name HG2 )) (( segid " " and resid 36 and name HN )) 2.800 1.000 1.000 peak 516 spectrum 3 weight .10000E+01 volume .20732E-02 ppm1 2.496 ppm2 7.317 CV 1 OR { 516} (( segid " " and resid 36 and name HG3 )) (( segid " " and resid 36 and name HN )) ASSI { 518} (( segid " " and resid 37 and name HN )) (( segid " " and resid 36 and name HN )) 2.200 .600 .600 peak 518 spectrum 3 weight .10000E+01 volume .79420E-02 ppm1 7.367 ppm2 7.319 CV 1 ASSI { 519} (( segid " " and resid 32 and name HA )) (( segid " " and resid 36 and name HE21)) 3.700 1.700 1.700 peak 519 spectrum 3 weight .10000E+01 volume .38632E-03 ppm1 3.627 ppm2 7.191 CV 1 ASSI { 520} (( segid " " and resid 32 and name HA )) (( segid " " and resid 36 and name HE22)) 3.700 1.700 1.700 peak 520 spectrum 3 weight .10000E+01 volume .40104E-03 ppm1 3.627 ppm2 6.838 CV 1 ASSI { 521} (( segid " " and resid 33 and name HA )) (( segid " " and resid 36 and name HE21)) 3.300 1.400 1.400 peak 521 spectrum 3 weight .10000E+01 volume .72200E-03 ppm1 3.961 ppm2 7.191 CV 1 ASSI { 522} (( segid " " and resid 33 and name HA )) (( segid " " and resid 36 and name HE22)) 3.200 1.300 1.300 peak 522 spectrum 3 weight .10000E+01 volume .86374E-03 ppm1 3.960 ppm2 6.840 CV 1 ASSI { 523} (( segid " " and resid 36 and name HA )) (( segid " " and resid 36 and name HE21)) 3.400 1.500 1.500 peak 523 spectrum 3 weight .10000E+01 volume .60894E-03 ppm1 4.297 ppm2 7.190 CV 1 ASSI { 524} (( segid " " and resid 36 and name HA )) (( segid " " and resid 36 and name HE22)) 3.500 1.500 1.500 peak 524 spectrum 3 weight .10000E+01 volume .56151E-03 ppm1 4.299 ppm2 6.841 CV 1 ASSI { 525} (( segid " " and resid 36 and name HB2 )) (( segid " " and resid 36 and name HE21)) 2.600 .800 .800 peak 525 spectrum 3 weight .10000E+01 volume .32447E-02 ppm1 2.220 ppm2 7.189 CV 1 ASSI { 526} (( segid " " and resid 36 and name HB2 )) (( segid " " and resid 36 and name HE22)) 2.700 .900 .900 peak 526 spectrum 3 weight .10000E+01 volume .26216E-02 ppm1 2.218 ppm2 6.840 CV 1 ASSI { 527} (( segid " " and resid 36 and name HB3 )) (( segid " " and resid 36 and name HE21)) 2.800 1.000 1.000 peak 527 spectrum 3 weight .10000E+01 volume .18577E-02 ppm1 1.978 ppm2 7.191 CV 1 ASSI { 528} (( segid " " and resid 36 and name HB3 )) (( segid " " and resid 36 and name HE22)) 2.900 1.000 1.000 peak 528 spectrum 3 weight .10000E+01 volume .17377E-02 ppm1 1.980 ppm2 6.840 CV 1 ASSI { 533} (( segid " " and resid 36 and name HG2 )) (( segid " " and resid 36 and name HE21)) 2.800 1.000 1.000 peak 533 spectrum 3 weight .10000E+01 volume .18694E-02 ppm1 2.496 ppm2 7.190 CV 1 OR { 533} (( segid " " and resid 36 and name HG3 )) (( segid " " and resid 36 and name HE21)) ASSI { 534} (( segid " " and resid 36 and name HG2 )) (( segid " " and resid 36 and name HE22)) 2.900 1.000 1.000 peak 534 spectrum 3 weight .10000E+01 volume .17881E-02 ppm1 2.496 ppm2 6.841 CV 1 OR { 534} (( segid " " and resid 36 and name HG3 )) (( segid " " and resid 36 and name HE22)) ASSI { 535} ( segid " " and resid 113 and name HD2%) (( segid " " and resid 36 and name HE21)) 3.100 1.200 1.200 peak 535 spectrum 3 weight .10000E+01 volume .11805E-02 ppm1 .814 ppm2 7.189 CV 1 OR { 535} ( segid " " and resid 113 and name HD1%) (( segid " " and resid 36 and name HE21)) ASSI { 536} ( segid " " and resid 113 and name HD2%) (( segid " " and resid 36 and name HE22)) 2.900 1.100 1.100 peak 536 spectrum 3 weight .10000E+01 volume .16315E-02 ppm1 .815 ppm2 6.840 CV 1 OR { 536} ( segid " " and resid 113 and name HD1%) (( segid " " and resid 36 and name HE22)) ASSI { 537} (( segid " " and resid 34 and name HA )) (( segid " " and resid 37 and name HN )) 2.600 .800 .800 peak 537 spectrum 3 weight .10000E+01 volume .33891E-02 ppm1 4.317 ppm2 7.368 CV 1 ASSI { 538} (( segid " " and resid 36 and name HA )) (( segid " " and resid 37 and name HN )) 2.600 .900 .900 peak 538 spectrum 3 weight .10000E+01 volume .28818E-02 ppm1 4.295 ppm2 7.367 CV 1 ASSI { 539} (( segid " " and resid 36 and name HB2 )) (( segid " " and resid 37 and name HN )) 3.100 1.200 1.200 peak 539 spectrum 3 weight .10000E+01 volume .11655E-02 ppm1 2.225 ppm2 7.367 CV 1 ASSI { 540} (( segid " " and resid 36 and name HB3 )) (( segid " " and resid 37 and name HN )) 3.200 1.200 1.200 peak 540 spectrum 3 weight .10000E+01 volume .98684E-03 ppm1 1.980 ppm2 7.367 CV 1 ASSI { 541} (( segid " " and resid 36 and name HG2 )) (( segid " " and resid 37 and name HN )) 3.100 1.200 1.200 peak 541 spectrum 3 weight .10000E+01 volume .11855E-02 ppm1 2.497 ppm2 7.369 CV 1 OR { 541} (( segid " " and resid 36 and name HG3 )) (( segid " " and resid 37 and name HN )) ASSI { 543} (( segid " " and resid 37 and name HA )) (( segid " " and resid 37 and name HN )) 2.700 .900 .900 peak 543 spectrum 3 weight .10000E+01 volume .25055E-02 ppm1 4.480 ppm2 7.368 CV 1 ASSI { 544} (( segid " " and resid 37 and name HB2 )) (( segid " " and resid 37 and name HN )) 2.500 .800 .800 peak 544 spectrum 3 weight .10000E+01 volume .40796E-02 ppm1 2.750 ppm2 7.366 CV 1 ASSI { 545} (( segid " " and resid 37 and name HB3 )) (( segid " " and resid 37 and name HN )) 2.600 .800 .800 peak 545 spectrum 3 weight .10000E+01 volume .32345E-02 ppm1 2.659 ppm2 7.366 CV 1 ASSI { 547} (( segid " " and resid 117 and name HH11)) (( segid " " and resid 37 and name HN )) 3.700 1.700 1.700 peak 547 spectrum 3 weight .10000E+01 volume .36319E-03 ppm1 6.744 ppm2 7.365 CV 1 OR { 547} (( segid " " and resid 117 and name HH12)) (( segid " " and resid 37 and name HN )) OR { 547} (( segid " " and resid 117 and name HH21)) (( segid " " and resid 37 and name HN )) OR { 547} (( segid " " and resid 117 and name HH22)) (( segid " " and resid 37 and name HN )) ASSI { 548} (( segid " " and resid 37 and name HA )) (( segid " " and resid 38 and name HN )) 2.200 .600 .600 peak 548 spectrum 3 weight .10000E+01 volume .94241E-02 ppm1 4.479 ppm2 8.262 CV 1 ASSI { 549} (( segid " " and resid 37 and name HB2 )) (( segid " " and resid 38 and name HN )) 3.000 1.200 1.200 peak 549 spectrum 3 weight .10000E+01 volume .12103E-02 ppm1 2.752 ppm2 8.262 CV 1 ASSI { 550} (( segid " " and resid 37 and name HB3 )) (( segid " " and resid 38 and name HN )) 3.000 1.200 1.200 peak 550 spectrum 3 weight .10000E+01 volume .12367E-02 ppm1 2.659 ppm2 8.262 CV 1 ASSI { 551} (( segid " " and resid 37 and name HN )) (( segid " " and resid 38 and name HN )) 3.400 1.400 1.400 peak 551 spectrum 3 weight .10000E+01 volume .67314E-03 ppm1 7.363 ppm2 8.262 CV 1 ASSI { 552} (( segid " " and resid 38 and name HA )) (( segid " " and resid 38 and name HN )) 2.800 .900 .900 peak 552 spectrum 3 weight .10000E+01 volume .22212E-02 ppm1 4.319 ppm2 8.262 CV 1 ASSI { 553} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 38 and name HN )) 2.300 .700 .700 peak 553 spectrum 3 weight .10000E+01 volume .59409E-02 ppm1 1.922 ppm2 8.263 CV 1 OR { 553} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 38 and name HN )) ASSI { 554} (( segid " " and resid 38 and name HG2 )) (( segid " " and resid 38 and name HN )) 3.100 1.200 1.200 peak 554 spectrum 3 weight .10000E+01 volume .11630E-02 ppm1 2.479 ppm2 8.261 CV 1 OR { 554} (( segid " " and resid 38 and name HG3 )) (( segid " " and resid 38 and name HN )) ASSI { 556} (( segid " " and resid 39 and name HN )) (( segid " " and resid 38 and name HN )) 3.200 1.300 1.300 peak 556 spectrum 3 weight .10000E+01 volume .85088E-03 ppm1 7.601 ppm2 8.262 CV 1 ASSI { 557} (( segid " " and resid 38 and name HA )) (( segid " " and resid 39 and name HN )) 2.400 .700 .700 peak 557 spectrum 3 weight .10000E+01 volume .45295E-02 ppm1 4.318 ppm2 7.597 CV 1 ASSI { 558} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 39 and name HN )) 2.700 .900 .900 peak 558 spectrum 3 weight .10000E+01 volume .27485E-02 ppm1 1.921 ppm2 7.600 CV 1 OR { 558} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 39 and name HN )) ASSI { 559} (( segid " " and resid 38 and name HG2 )) (( segid " " and resid 39 and name HN )) 3.200 1.300 1.300 peak 559 spectrum 3 weight .10000E+01 volume .82687E-03 ppm1 2.479 ppm2 7.600 CV 1 OR { 559} (( segid " " and resid 38 and name HG3 )) (( segid " " and resid 39 and name HN )) ASSI { 560} (( segid " " and resid 39 and name HA )) (( segid " " and resid 39 and name HN )) 2.900 1.100 1.100 peak 560 spectrum 3 weight .10000E+01 volume .15162E-02 ppm1 4.715 ppm2 7.600 CV 1 ASSI { 561} (( segid " " and resid 39 and name HB2 )) (( segid " " and resid 39 and name HN )) 2.900 1.100 1.100 peak 561 spectrum 3 weight .10000E+01 volume .15636E-02 ppm1 3.073 ppm2 7.599 CV 1 ASSI { 562} (( segid " " and resid 39 and name HB3 )) (( segid " " and resid 39 and name HN )) 3.000 1.100 1.100 peak 562 spectrum 3 weight .10000E+01 volume .12482E-02 ppm1 2.912 ppm2 7.599 CV 1 ASSI { 563} ( segid " " and resid 39 and name HD% ) (( segid " " and resid 39 and name HN )) 2.900 1.000 1.000 peak 563 spectrum 3 weight .10000E+01 volume .16996E-02 ppm1 7.061 ppm2 7.600 CV 1 ASSI { 565} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 39 and name HN )) 3.600 1.600 1.600 peak 565 spectrum 3 weight .10000E+01 volume .44649E-03 ppm1 .850 ppm2 7.588 CV 1 ASSI { 566} (( segid " " and resid 38 and name HA )) (( segid " " and resid 40 and name HN )) 3.300 1.300 1.300 peak 566 spectrum 3 weight .10000E+01 volume .82132E-03 ppm1 4.316 ppm2 8.248 CV 1 ASSI { 567} (( segid " " and resid 39 and name HA )) (( segid " " and resid 40 and name HN )) 2.400 .700 .700 peak 567 spectrum 3 weight .10000E+01 volume .48528E-02 ppm1 4.710 ppm2 8.246 CV 1 ASSI { 568} (( segid " " and resid 39 and name HB2 )) (( segid " " and resid 40 and name HN )) 3.000 1.100 1.100 peak 568 spectrum 3 weight .10000E+01 volume .12527E-02 ppm1 3.073 ppm2 8.246 CV 1 ASSI { 569} (( segid " " and resid 39 and name HB3 )) (( segid " " and resid 40 and name HN )) 3.000 1.200 1.200 peak 569 spectrum 3 weight .10000E+01 volume .12365E-02 ppm1 2.912 ppm2 8.246 CV 1 ASSI { 570} ( segid " " and resid 39 and name HD% ) (( segid " " and resid 40 and name HN )) 3.300 1.300 1.300 peak 570 spectrum 3 weight .10000E+01 volume .77444E-03 ppm1 7.061 ppm2 8.250 CV 1 ASSI { 571} (( segid " " and resid 39 and name HN )) (( segid " " and resid 40 and name HN )) 3.500 1.500 1.500 peak 571 spectrum 3 weight .10000E+01 volume .56481E-03 ppm1 7.596 ppm2 8.250 CV 1 ASSI { 572} (( segid " " and resid 40 and name HA )) (( segid " " and resid 40 and name HN )) 2.800 1.000 1.000 peak 572 spectrum 3 weight .10000E+01 volume .18954E-02 ppm1 4.157 ppm2 8.248 CV 1 ASSI { 573} (( segid " " and resid 40 and name HB )) (( segid " " and resid 40 and name HN )) 2.700 .900 .900 peak 573 spectrum 3 weight .10000E+01 volume .24569E-02 ppm1 1.715 ppm2 8.248 CV 1 ASSI { 574} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 40 and name HN )) 3.000 1.100 1.100 peak 574 spectrum 3 weight .10000E+01 volume .14379E-02 ppm1 .849 ppm2 8.247 CV 1 ASSI { 575} (( segid " " and resid 40 and name HG12)) (( segid " " and resid 40 and name HN )) 3.300 1.300 1.300 peak 575 spectrum 3 weight .10000E+01 volume .81607E-03 ppm1 1.360 ppm2 8.247 CV 1 ASSI { 576} (( segid " " and resid 40 and name HG13)) (( segid " " and resid 40 and name HN )) 3.300 1.300 1.300 peak 576 spectrum 3 weight .10000E+01 volume .77258E-03 ppm1 1.021 ppm2 8.247 CV 1 ASSI { 577} ( segid " " and resid 40 and name HG2%) (( segid " " and resid 40 and name HN )) 2.900 1.000 1.000 peak 577 spectrum 3 weight .10000E+01 volume .16965E-02 ppm1 .700 ppm2 8.247 CV 1 ASSI { 579} (( segid " " and resid 41 and name HN )) (( segid " " and resid 40 and name HN )) 2.300 .700 .700 peak 579 spectrum 3 weight .10000E+01 volume .62393E-02 ppm1 8.291 ppm2 8.247 CV 1 ASSI { 580} (( segid " " and resid 40 and name HA )) (( segid " " and resid 41 and name HN )) 2.200 .600 .600 peak 580 spectrum 3 weight .10000E+01 volume .79171E-02 ppm1 4.160 ppm2 8.292 CV 1 ASSI { 581} (( segid " " and resid 40 and name HB )) (( segid " " and resid 41 and name HN )) 3.000 1.100 1.100 peak 581 spectrum 3 weight .10000E+01 volume .12669E-02 ppm1 1.715 ppm2 8.294 CV 1 ASSI { 582} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 41 and name HN )) 2.600 .800 .800 peak 582 spectrum 3 weight .10000E+01 volume .34700E-02 ppm1 .849 ppm2 8.290 CV 1 ASSI { 583} (( segid " " and resid 40 and name HG12)) (( segid " " and resid 41 and name HN )) 3.500 1.500 1.500 peak 583 spectrum 3 weight .10000E+01 volume .55325E-03 ppm1 1.362 ppm2 8.288 CV 1 ASSI { 584} (( segid " " and resid 40 and name HG13)) (( segid " " and resid 41 and name HN )) 3.000 1.100 1.100 peak 584 spectrum 3 weight .10000E+01 volume .12940E-02 ppm1 1.023 ppm2 8.288 CV 1 ASSI { 585} ( segid " " and resid 40 and name HG2%) (( segid " " and resid 41 and name HN )) 2.600 .900 .900 peak 585 spectrum 3 weight .10000E+01 volume .28399E-02 ppm1 .700 ppm2 8.290 CV 1 ASSI { 586} (( segid " " and resid 41 and name HA )) (( segid " " and resid 41 and name HN )) 3.000 1.100 1.100 peak 586 spectrum 3 weight .10000E+01 volume .13919E-02 ppm1 4.349 ppm2 8.292 CV 1 ASSI { 587} (( segid " " and resid 41 and name HB )) (( segid " " and resid 41 and name HN )) 2.700 .900 .900 peak 587 spectrum 3 weight .10000E+01 volume .23693E-02 ppm1 2.068 ppm2 8.294 CV 1 ASSI { 588} ( segid " " and resid 41 and name HG2%) (( segid " " and resid 41 and name HN )) 2.500 .800 .800 peak 588 spectrum 3 weight .10000E+01 volume .37616E-02 ppm1 .874 ppm2 8.292 CV 1 OR { 588} ( segid " " and resid 41 and name HG1%) (( segid " " and resid 41 and name HN )) ASSI { 590} (( segid " " and resid 41 and name HA )) (( segid " " and resid 42 and name HN )) 2.900 1.000 1.000 peak 590 spectrum 3 weight .10000E+01 volume .16717E-02 ppm1 4.348 ppm2 9.182 CV 1 ASSI { 591} (( segid " " and resid 41 and name HB )) (( segid " " and resid 42 and name HN )) 3.600 1.600 1.600 peak 591 spectrum 3 weight .10000E+01 volume .47439E-03 ppm1 2.069 ppm2 9.188 CV 1 ASSI { 592} ( segid " " and resid 41 and name HG2%) (( segid " " and resid 42 and name HN )) 3.000 1.100 1.100 peak 592 spectrum 3 weight .10000E+01 volume .12865E-02 ppm1 .875 ppm2 9.186 CV 1 OR { 592} ( segid " " and resid 41 and name HG1%) (( segid " " and resid 42 and name HN )) ASSI { 593} (( segid " " and resid 42 and name HA )) (( segid " " and resid 42 and name HN )) 3.500 1.600 1.600 peak 593 spectrum 3 weight .10000E+01 volume .50720E-03 ppm1 4.903 ppm2 9.189 CV 1 ASSI { 594} (( segid " " and resid 42 and name HB2 )) (( segid " " and resid 42 and name HN )) 3.600 1.600 1.600 peak 594 spectrum 3 weight .10000E+01 volume .45987E-03 ppm1 3.443 ppm2 9.185 CV 1 ASSI { 595} (( segid " " and resid 42 and name HB3 )) (( segid " " and resid 42 and name HN )) 3.600 1.600 1.600 peak 595 spectrum 3 weight .10000E+01 volume .45539E-03 ppm1 3.162 ppm2 9.185 CV 1 ASSI { 598} (( segid " " and resid 41 and name HA )) (( segid " " and resid 43 and name HN )) 3.300 1.400 1.400 peak 598 spectrum 3 weight .10000E+01 volume .72797E-03 ppm1 4.347 ppm2 7.767 CV 1 ASSI { 599} (( segid " " and resid 41 and name HB )) (( segid " " and resid 43 and name HN )) 2.900 1.000 1.000 peak 599 spectrum 3 weight .10000E+01 volume .16850E-02 ppm1 2.072 ppm2 7.769 CV 1 ASSI { 600} ( segid " " and resid 41 and name HG2%) (( segid " " and resid 43 and name HN )) 3.000 1.100 1.100 peak 600 spectrum 3 weight .10000E+01 volume .14683E-02 ppm1 .874 ppm2 7.766 CV 1 OR { 600} ( segid " " and resid 41 and name HG1%) (( segid " " and resid 43 and name HN )) ASSI { 601} (( segid " " and resid 42 and name HA )) (( segid " " and resid 43 and name HN )) 2.700 .900 .900 peak 601 spectrum 3 weight .10000E+01 volume .23285E-02 ppm1 4.902 ppm2 7.768 CV 1 ASSI { 602} (( segid " " and resid 42 and name HB2 )) (( segid " " and resid 43 and name HN )) 3.400 1.400 1.400 peak 602 spectrum 3 weight .10000E+01 volume .66587E-03 ppm1 3.443 ppm2 7.763 CV 1 ASSI { 603} (( segid " " and resid 42 and name HB3 )) (( segid " " and resid 43 and name HN )) 3.200 1.300 1.300 peak 603 spectrum 3 weight .10000E+01 volume .93718E-03 ppm1 3.162 ppm2 7.764 CV 1 ASSI { 604} (( segid " " and resid 42 and name HN )) (( segid " " and resid 43 and name HN )) 3.100 1.200 1.200 peak 604 spectrum 3 weight .10000E+01 volume .11528E-02 ppm1 9.182 ppm2 7.768 CV 1 ASSI { 605} (( segid " " and resid 43 and name HA )) (( segid " " and resid 43 and name HN )) 3.000 1.100 1.100 peak 605 spectrum 3 weight .10000E+01 volume .13360E-02 ppm1 4.850 ppm2 7.767 CV 1 ASSI { 606} (( segid " " and resid 43 and name HB )) (( segid " " and resid 43 and name HN )) 3.500 1.500 1.500 peak 606 spectrum 3 weight .10000E+01 volume .52522E-03 ppm1 4.709 ppm2 7.768 CV 1 ASSI { 607} ( segid " " and resid 43 and name HG2%) (( segid " " and resid 43 and name HN )) 2.900 1.000 1.000 peak 607 spectrum 3 weight .10000E+01 volume .16979E-02 ppm1 1.255 ppm2 7.766 CV 1 ASSI { 609} (( segid " " and resid 46 and name HG2 )) (( segid " " and resid 43 and name HN )) 3.200 1.300 1.300 peak 609 spectrum 3 weight .10000E+01 volume .93748E-03 ppm1 2.430 ppm2 7.768 CV 1 ASSI { 610} (( segid " " and resid 46 and name HG3 )) (( segid " " and resid 43 and name HN )) 3.000 1.100 1.100 peak 610 spectrum 3 weight .10000E+01 volume .12487E-02 ppm1 2.361 ppm2 7.768 CV 1 ASSI { 611} (( segid " " and resid 43 and name HA )) (( segid " " and resid 44 and name HN )) 2.500 .800 .800 peak 611 spectrum 3 weight .10000E+01 volume .38691E-02 ppm1 4.849 ppm2 8.815 CV 1 ASSI { 612} (( segid " " and resid 43 and name HB )) (( segid " " and resid 44 and name HN )) 2.700 .900 .900 peak 612 spectrum 3 weight .10000E+01 volume .25006E-02 ppm1 4.709 ppm2 8.815 CV 1 ASSI { 613} ( segid " " and resid 43 and name HG2%) (( segid " " and resid 44 and name HN )) 3.000 1.100 1.100 peak 613 spectrum 3 weight .10000E+01 volume .12591E-02 ppm1 1.252 ppm2 8.819 CV 1 ASSI { 614} (( segid " " and resid 44 and name HA )) (( segid " " and resid 44 and name HN )) 2.800 1.000 1.000 peak 614 spectrum 3 weight .10000E+01 volume .18539E-02 ppm1 4.019 ppm2 8.815 CV 1 ASSI { 615} (( segid " " and resid 44 and name HB )) (( segid " " and resid 44 and name HN )) 2.800 1.000 1.000 peak 615 spectrum 3 weight .10000E+01 volume .20967E-02 ppm1 1.911 ppm2 8.817 CV 1 ASSI { 616} ( segid " " and resid 44 and name HD1%) (( segid " " and resid 44 and name HN )) 3.000 1.100 1.100 peak 616 spectrum 3 weight .10000E+01 volume .12861E-02 ppm1 .953 ppm2 8.821 CV 1 ASSI { 617} (( segid " " and resid 44 and name HG12)) (( segid " " and resid 44 and name HN )) 3.000 1.100 1.100 peak 617 spectrum 3 weight .10000E+01 volume .13215E-02 ppm1 1.534 ppm2 8.817 CV 1 ASSI { 618} (( segid " " and resid 44 and name HG13)) (( segid " " and resid 44 and name HN )) 3.300 1.400 1.400 peak 618 spectrum 3 weight .10000E+01 volume .76777E-03 ppm1 1.371 ppm2 8.817 CV 1 ASSI { 619} ( segid " " and resid 44 and name HG2%) (( segid " " and resid 44 and name HN )) 2.600 .800 .800 peak 619 spectrum 3 weight .10000E+01 volume .31067E-02 ppm1 .988 ppm2 8.821 CV 1 ASSI { 622} (( segid " " and resid 43 and name HA )) (( segid " " and resid 45 and name HN )) 2.800 1.000 1.000 peak 622 spectrum 3 weight .10000E+01 volume .19332E-02 ppm1 4.849 ppm2 8.751 CV 1 ASSI { 623} (( segid " " and resid 43 and name HB )) (( segid " " and resid 45 and name HN )) 2.500 .800 .800 peak 623 spectrum 3 weight .10000E+01 volume .37252E-02 ppm1 4.709 ppm2 8.752 CV 1 ASSI { 624} ( segid " " and resid 43 and name HG2%) (( segid " " and resid 45 and name HN )) 3.000 1.200 1.200 peak 624 spectrum 3 weight .10000E+01 volume .12052E-02 ppm1 1.252 ppm2 8.756 CV 1 ASSI { 625} (( segid " " and resid 44 and name HA )) (( segid " " and resid 45 and name HN )) 2.900 1.100 1.100 peak 625 spectrum 3 weight .10000E+01 volume .14941E-02 ppm1 4.019 ppm2 8.752 CV 1 ASSI { 626} (( segid " " and resid 44 and name HB )) (( segid " " and resid 45 and name HN )) 2.600 .900 .900 peak 626 spectrum 3 weight .10000E+01 volume .28614E-02 ppm1 1.911 ppm2 8.753 CV 1 ASSI { 627} ( segid " " and resid 44 and name HD1%) (( segid " " and resid 45 and name HN )) 2.900 1.000 1.000 peak 627 spectrum 3 weight .10000E+01 volume .16995E-02 ppm1 .954 ppm2 8.752 CV 1 ASSI { 628} (( segid " " and resid 44 and name HG12)) (( segid " " and resid 45 and name HN )) 3.400 1.500 1.500 peak 628 spectrum 3 weight .10000E+01 volume .61730E-03 ppm1 1.534 ppm2 8.756 CV 1 ASSI { 629} (( segid " " and resid 44 and name HG13)) (( segid " " and resid 45 and name HN )) 3.400 1.400 1.400 peak 629 spectrum 3 weight .10000E+01 volume .68220E-03 ppm1 1.371 ppm2 8.756 CV 1 ASSI { 630} ( segid " " and resid 44 and name HG2%) (( segid " " and resid 45 and name HN )) 2.500 .800 .800 peak 630 spectrum 3 weight .10000E+01 volume .36633E-02 ppm1 .988 ppm2 8.752 CV 1 ASSI { 631} (( segid " " and resid 44 and name HN )) (( segid " " and resid 45 and name HN )) 2.500 .800 .800 peak 631 spectrum 3 weight .10000E+01 volume .39349E-02 ppm1 8.822 ppm2 8.754 CV 1 ASSI { 632} (( segid " " and resid 45 and name HA )) (( segid " " and resid 45 and name HN )) 2.500 .800 .800 peak 632 spectrum 3 weight .10000E+01 volume .43976E-02 ppm1 4.122 ppm2 8.752 CV 1 ASSI { 633} (( segid " " and resid 45 and name HB2 )) (( segid " " and resid 45 and name HN )) 2.400 .700 .700 peak 633 spectrum 3 weight .10000E+01 volume .50346E-02 ppm1 2.105 ppm2 8.753 CV 1 ASSI { 634} (( segid " " and resid 45 and name HB3 )) (( segid " " and resid 45 and name HN )) 2.500 .800 .800 peak 634 spectrum 3 weight .10000E+01 volume .44405E-02 ppm1 1.967 ppm2 8.753 CV 1 ASSI { 635} (( segid " " and resid 45 and name HG2 )) (( segid " " and resid 45 and name HN )) 2.800 1.000 1.000 peak 635 spectrum 3 weight .10000E+01 volume .18256E-02 ppm1 2.451 ppm2 8.752 CV 1 ASSI { 636} (( segid " " and resid 45 and name HG3 )) (( segid " " and resid 45 and name HN )) 2.700 .900 .900 peak 636 spectrum 3 weight .10000E+01 volume .25424E-02 ppm1 2.314 ppm2 8.752 CV 1 ASSI { 638} (( segid " " and resid 46 and name HN )) (( segid " " and resid 45 and name HN )) 2.600 .800 .800 peak 638 spectrum 3 weight .10000E+01 volume .34507E-02 ppm1 7.890 ppm2 8.753 CV 1 ASSI { 639} (( segid " " and resid 47 and name HN )) (( segid " " and resid 45 and name HN )) 3.600 1.600 1.600 peak 639 spectrum 3 weight .10000E+01 volume .43471E-03 ppm1 7.814 ppm2 8.754 CV 1 ASSI { 640} ( segid " " and resid 41 and name HG1%) (( segid " " and resid 46 and name HN )) 3.300 1.400 1.400 peak 640 spectrum 3 weight .10000E+01 volume .69780E-03 ppm1 .873 ppm2 7.889 CV 1 OR { 640} ( segid " " and resid 41 and name HG2%) (( segid " " and resid 46 and name HN )) ASSI { 641} (( segid " " and resid 43 and name HA )) (( segid " " and resid 46 and name HN )) 3.600 1.600 1.600 peak 641 spectrum 3 weight .10000E+01 volume .43328E-03 ppm1 4.851 ppm2 7.890 CV 1 ASSI { 642} (( segid " " and resid 43 and name HB )) (( segid " " and resid 46 and name HN )) 3.400 1.400 1.400 peak 642 spectrum 3 weight .10000E+01 volume .64364E-03 ppm1 4.710 ppm2 7.890 CV 1 ASSI { 643} ( segid " " and resid 43 and name HG2%) (( segid " " and resid 46 and name HN )) 3.300 1.400 1.400 peak 643 spectrum 3 weight .10000E+01 volume .70102E-03 ppm1 1.252 ppm2 7.889 CV 1 ASSI { 644} (( segid " " and resid 44 and name HA )) (( segid " " and resid 46 and name HN )) 3.300 1.400 1.400 peak 644 spectrum 3 weight .10000E+01 volume .70454E-03 ppm1 4.017 ppm2 7.888 CV 1 ASSI { 645} (( segid " " and resid 44 and name HN )) (( segid " " and resid 46 and name HN )) 3.200 1.300 1.300 peak 645 spectrum 3 weight .10000E+01 volume .82705E-03 ppm1 8.814 ppm2 7.888 CV 1 ASSI { 646} (( segid " " and resid 45 and name HA )) (( segid " " and resid 46 and name HN )) 2.900 1.100 1.100 peak 646 spectrum 3 weight .10000E+01 volume .15101E-02 ppm1 4.122 ppm2 7.890 CV 1 ASSI { 648} (( segid " " and resid 46 and name HA )) (( segid " " and resid 46 and name HN )) 2.500 .800 .800 peak 648 spectrum 3 weight .10000E+01 volume .37896E-02 ppm1 4.158 ppm2 7.890 CV 1 ASSI { 649} (( segid " " and resid 46 and name HB2 )) (( segid " " and resid 46 and name HN )) 2.600 .800 .800 peak 649 spectrum 3 weight .10000E+01 volume .33741E-02 ppm1 2.094 ppm2 7.888 CV 1 ASSI { 650} (( segid " " and resid 46 and name HB3 )) (( segid " " and resid 46 and name HN )) 2.900 1.100 1.100 peak 650 spectrum 3 weight .10000E+01 volume .15710E-02 ppm1 1.968 ppm2 7.888 CV 1 ASSI { 651} (( segid " " and resid 46 and name HG2 )) (( segid " " and resid 46 and name HN )) 2.600 .800 .800 peak 651 spectrum 3 weight .10000E+01 volume .31256E-02 ppm1 2.429 ppm2 7.888 CV 1 ASSI { 652} (( segid " " and resid 46 and name HG3 )) (( segid " " and resid 46 and name HN )) 2.500 .800 .800 peak 652 spectrum 3 weight .10000E+01 volume .40146E-02 ppm1 2.358 ppm2 7.889 CV 1 ASSI { 654} (( segid " " and resid 47 and name HN )) (( segid " " and resid 46 and name HN )) 2.700 .900 .900 peak 654 spectrum 3 weight .10000E+01 volume .22573E-02 ppm1 7.812 ppm2 7.888 CV 1 ASSI { 655} ( segid " " and resid 41 and name HG1%) (( segid " " and resid 47 and name HN )) 2.900 1.000 1.000 peak 655 spectrum 3 weight .10000E+01 volume .17679E-02 ppm1 .876 ppm2 7.815 CV 1 OR { 655} ( segid " " and resid 41 and name HG2%) (( segid " " and resid 47 and name HN )) ASSI { 656} (( segid " " and resid 44 and name HA )) (( segid " " and resid 47 and name HN )) 2.900 1.100 1.100 peak 656 spectrum 3 weight .10000E+01 volume .16044E-02 ppm1 4.019 ppm2 7.814 CV 1 ASSI { 657} (( segid " " and resid 45 and name HA )) (( segid " " and resid 47 and name HN )) 3.400 1.500 1.500 peak 657 spectrum 3 weight .10000E+01 volume .60390E-03 ppm1 4.121 ppm2 7.814 CV 1 ASSI { 658} (( segid " " and resid 46 and name HA )) (( segid " " and resid 47 and name HN )) 3.100 1.200 1.200 peak 658 spectrum 3 weight .10000E+01 volume .10154E-02 ppm1 4.156 ppm2 7.814 CV 1 ASSI { 661} (( segid " " and resid 47 and name HA )) (( segid " " and resid 47 and name HN )) 2.900 1.100 1.100 peak 661 spectrum 3 weight .10000E+01 volume .16270E-02 ppm1 3.954 ppm2 7.814 CV 1 ASSI { 662} (( segid " " and resid 47 and name HB )) (( segid " " and resid 47 and name HN )) 2.700 .900 .900 peak 662 spectrum 3 weight .10000E+01 volume .25020E-02 ppm1 2.036 ppm2 7.814 CV 1 ASSI { 663} ( segid " " and resid 47 and name HD1%) (( segid " " and resid 47 and name HN )) 2.900 1.000 1.000 peak 663 spectrum 3 weight .10000E+01 volume .17924E-02 ppm1 .908 ppm2 7.815 CV 1 ASSI { 664} (( segid " " and resid 47 and name HG12)) (( segid " " and resid 47 and name HN )) 3.100 1.200 1.200 peak 664 spectrum 3 weight .10000E+01 volume .11658E-02 ppm1 1.530 ppm2 7.814 CV 1 OR { 664} (( segid " " and resid 47 and name HG13)) (( segid " " and resid 47 and name HN )) ASSI { 665} ( segid " " and resid 47 and name HG2%) (( segid " " and resid 47 and name HN )) 2.700 .900 .900 peak 665 spectrum 3 weight .10000E+01 volume .23864E-02 ppm1 1.092 ppm2 7.814 CV 1 ASSI { 667} (( segid " " and resid 48 and name HN )) (( segid " " and resid 47 and name HN )) 3.100 1.200 1.200 peak 667 spectrum 3 weight .10000E+01 volume .11964E-02 ppm1 8.560 ppm2 7.814 CV 1 ASSI { 670} ( segid " " and resid 50 and name HD2%) (( segid " " and resid 47 and name HN )) 3.500 1.500 1.500 peak 670 spectrum 3 weight .10000E+01 volume .55303E-03 ppm1 .491 ppm2 7.817 CV 1 ASSI { 671} (( segid " " and resid 44 and name HA )) (( segid " " and resid 48 and name HN )) 2.500 .800 .800 peak 671 spectrum 3 weight .10000E+01 volume .40946E-02 ppm1 4.023 ppm2 8.556 CV 1 ASSI { 672} ( segid " " and resid 44 and name HD1%) (( segid " " and resid 48 and name HN )) 3.100 1.200 1.200 peak 672 spectrum 3 weight .10000E+01 volume .11145E-02 ppm1 .954 ppm2 8.556 CV 1 ASSI { 673} (( segid " " and resid 45 and name HA )) (( segid " " and resid 48 and name HN )) 2.800 1.000 1.000 peak 673 spectrum 3 weight .10000E+01 volume .21713E-02 ppm1 4.123 ppm2 8.555 CV 1 ASSI { 674} (( segid " " and resid 46 and name HA )) (( segid " " and resid 48 and name HN )) 2.900 1.100 1.100 peak 674 spectrum 3 weight .10000E+01 volume .15830E-02 ppm1 4.157 ppm2 8.555 CV 1 ASSI { 675} (( segid " " and resid 46 and name HN )) (( segid " " and resid 48 and name HN )) 3.700 1.700 1.700 peak 675 spectrum 3 weight .10000E+01 volume .36614E-03 ppm1 7.889 ppm2 8.557 CV 1 ASSI { 676} (( segid " " and resid 47 and name HA )) (( segid " " and resid 48 and name HN )) 2.800 1.000 1.000 peak 676 spectrum 3 weight .10000E+01 volume .18264E-02 ppm1 3.953 ppm2 8.556 CV 1 ASSI { 677} ( segid " " and resid 47 and name HG2%) (( segid " " and resid 48 and name HN )) 2.700 .900 .900 peak 677 spectrum 3 weight .10000E+01 volume .22888E-02 ppm1 1.092 ppm2 8.556 CV 1 ASSI { 678} (( segid " " and resid 48 and name HA )) (( segid " " and resid 48 and name HN )) 2.400 .700 .700 peak 678 spectrum 3 weight .10000E+01 volume .52382E-02 ppm1 3.996 ppm2 8.556 CV 1 ASSI { 679} (( segid " " and resid 48 and name HB2 )) (( segid " " and resid 48 and name HN )) 2.600 .900 .900 peak 679 spectrum 3 weight .10000E+01 volume .29791E-02 ppm1 2.144 ppm2 8.555 CV 1 ASSI { 680} (( segid " " and resid 48 and name HB3 )) (( segid " " and resid 48 and name HN )) 2.500 .800 .800 peak 680 spectrum 3 weight .10000E+01 volume .36517E-02 ppm1 2.037 ppm2 8.555 CV 1 ASSI { 681} (( segid " " and resid 48 and name HG2 )) (( segid " " and resid 48 and name HN )) 2.700 .900 .900 peak 681 spectrum 3 weight .10000E+01 volume .23999E-02 ppm1 2.510 ppm2 8.555 CV 1 ASSI { 682} (( segid " " and resid 48 and name HG3 )) (( segid " " and resid 48 and name HN )) 2.700 .900 .900 peak 682 spectrum 3 weight .10000E+01 volume .23024E-02 ppm1 2.265 ppm2 8.555 CV 1 ASSI { 684} (( segid " " and resid 49 and name HN )) (( segid " " and resid 48 and name HN )) 2.700 .900 .900 peak 684 spectrum 3 weight .10000E+01 volume .24173E-02 ppm1 8.028 ppm2 8.556 CV 1 ASSI { 685} ( segid " " and resid 51 and name HD1%) (( segid " " and resid 48 and name HN )) 3.500 1.500 1.500 peak 685 spectrum 3 weight .10000E+01 volume .54372E-03 ppm1 .770 ppm2 8.556 CV 1 ASSI { 686} (( segid " " and resid 45 and name HA )) (( segid " " and resid 49 and name HN )) 2.800 1.000 1.000 peak 686 spectrum 3 weight .10000E+01 volume .19353E-02 ppm1 4.122 ppm2 8.032 CV 1 ASSI { 687} (( segid " " and resid 46 and name HA )) (( segid " " and resid 49 and name HN )) 2.800 1.000 1.000 peak 687 spectrum 3 weight .10000E+01 volume .18713E-02 ppm1 4.154 ppm2 8.032 CV 1 ASSI { 688} (( segid " " and resid 47 and name HA )) (( segid " " and resid 49 and name HN )) 2.400 .700 .700 peak 688 spectrum 3 weight .10000E+01 volume .47618E-02 ppm1 3.953 ppm2 8.031 CV 1 ASSI { 689} (( segid " " and resid 47 and name HN )) (( segid " " and resid 49 and name HN )) 2.700 .900 .900 peak 689 spectrum 3 weight .10000E+01 volume .22762E-02 ppm1 7.814 ppm2 8.031 CV 1 ASSI { 690} (( segid " " and resid 48 and name HB2 )) (( segid " " and resid 49 and name HN )) 3.000 1.100 1.100 peak 690 spectrum 3 weight .10000E+01 volume .13348E-02 ppm1 2.145 ppm2 8.033 CV 1 ASSI { 691} (( segid " " and resid 48 and name HB3 )) (( segid " " and resid 49 and name HN )) 2.900 1.100 1.100 peak 691 spectrum 3 weight .10000E+01 volume .16090E-02 ppm1 2.038 ppm2 8.033 CV 1 ASSI { 692} (( segid " " and resid 48 and name HG2 )) (( segid " " and resid 49 and name HN )) 3.600 1.600 1.600 peak 692 spectrum 3 weight .10000E+01 volume .42348E-03 ppm1 2.511 ppm2 8.033 CV 1 ASSI { 695} (( segid " " and resid 50 and name HN )) (( segid " " and resid 49 and name HN )) 2.700 .900 .900 peak 695 spectrum 3 weight .10000E+01 volume .23998E-02 ppm1 7.842 ppm2 8.031 CV 1 ASSI { 696} (( segid " " and resid 51 and name HN )) (( segid " " and resid 49 and name HN )) 2.800 1.000 1.000 peak 696 spectrum 3 weight .10000E+01 volume .18659E-02 ppm1 8.583 ppm2 8.031 CV 1 ASSI { 697} (( segid " " and resid 46 and name HA )) (( segid " " and resid 50 and name HN )) 2.800 1.000 1.000 peak 697 spectrum 3 weight .10000E+01 volume .21162E-02 ppm1 4.154 ppm2 7.836 CV 1 ASSI { 698} (( segid " " and resid 47 and name HA )) (( segid " " and resid 50 and name HN )) 2.700 .900 .900 peak 698 spectrum 3 weight .10000E+01 volume .26760E-02 ppm1 3.950 ppm2 7.836 CV 1 ASSI { 699} (( segid " " and resid 48 and name HN )) (( segid " " and resid 50 and name HN )) 2.800 1.000 1.000 peak 699 spectrum 3 weight .10000E+01 volume .21123E-02 ppm1 8.556 ppm2 7.835 CV 1 ASSI { 701} (( segid " " and resid 50 and name HA )) (( segid " " and resid 50 and name HN )) 2.700 .900 .900 peak 701 spectrum 3 weight .10000E+01 volume .27188E-02 ppm1 4.180 ppm2 7.836 CV 1 ASSI { 702} (( segid " " and resid 50 and name HB2 )) (( segid " " and resid 50 and name HN )) 2.800 1.000 1.000 peak 702 spectrum 3 weight .10000E+01 volume .20885E-02 ppm1 1.900 ppm2 7.835 CV 1 ASSI { 703} (( segid " " and resid 50 and name HB3 )) (( segid " " and resid 50 and name HN )) 2.700 .900 .900 peak 703 spectrum 3 weight .10000E+01 volume .24528E-02 ppm1 1.738 ppm2 7.836 CV 1 ASSI { 704} ( segid " " and resid 50 and name HD1%) (( segid " " and resid 50 and name HN )) 2.800 1.000 1.000 peak 704 spectrum 3 weight .10000E+01 volume .21229E-02 ppm1 .723 ppm2 7.839 CV 1 ASSI { 705} ( segid " " and resid 50 and name HD2%) (( segid " " and resid 50 and name HN )) 2.800 1.000 1.000 peak 705 spectrum 3 weight .10000E+01 volume .21390E-02 ppm1 .493 ppm2 7.839 CV 1 ASSI { 706} (( segid " " and resid 50 and name HG )) (( segid " " and resid 50 and name HN )) 3.000 1.100 1.100 peak 706 spectrum 3 weight .10000E+01 volume .14357E-02 ppm1 1.265 ppm2 7.837 CV 1 ASSI { 708} (( segid " " and resid 51 and name HN )) (( segid " " and resid 50 and name HN )) 2.700 .900 .900 peak 708 spectrum 3 weight .10000E+01 volume .23649E-02 ppm1 8.581 ppm2 7.836 CV 1 ASSI { 709} (( segid " " and resid 52 and name HN )) (( segid " " and resid 50 and name HN )) 3.500 1.600 1.600 peak 709 spectrum 3 weight .10000E+01 volume .49804E-03 ppm1 8.289 ppm2 7.836 CV 1 ASSI { 710} ( segid " " and resid 53 and name HB% ) (( segid " " and resid 50 and name HN )) 3.300 1.400 1.400 peak 710 spectrum 3 weight .10000E+01 volume .70800E-03 ppm1 1.598 ppm2 7.836 CV 1 ASSI { 711} (( segid " " and resid 47 and name HA )) (( segid " " and resid 51 and name HN )) 3.300 1.400 1.400 peak 711 spectrum 3 weight .10000E+01 volume .75759E-03 ppm1 3.951 ppm2 8.583 CV 1 ASSI { 712} (( segid " " and resid 50 and name HA )) (( segid " " and resid 51 and name HN )) 3.400 1.500 1.500 peak 712 spectrum 3 weight .10000E+01 volume .58232E-03 ppm1 4.175 ppm2 8.584 CV 1 ASSI { 713} (( segid " " and resid 50 and name HB2 )) (( segid " " and resid 51 and name HN )) 3.000 1.100 1.100 peak 713 spectrum 3 weight .10000E+01 volume .14271E-02 ppm1 1.899 ppm2 8.582 CV 1 ASSI { 714} (( segid " " and resid 50 and name HB3 )) (( segid " " and resid 51 and name HN )) 3.500 1.500 1.500 peak 714 spectrum 3 weight .10000E+01 volume .54139E-03 ppm1 1.739 ppm2 8.582 CV 1 ASSI { 715} ( segid " " and resid 50 and name HD2%) (( segid " " and resid 51 and name HN )) 3.200 1.300 1.300 peak 715 spectrum 3 weight .10000E+01 volume .85688E-03 ppm1 .493 ppm2 8.582 CV 1 ASSI { 716} (( segid " " and resid 50 and name HG )) (( segid " " and resid 51 and name HN )) 3.300 1.400 1.400 peak 716 spectrum 3 weight .10000E+01 volume .73091E-03 ppm1 1.265 ppm2 8.584 CV 1 ASSI { 718} (( segid " " and resid 51 and name HA )) (( segid " " and resid 51 and name HN )) 3.100 1.200 1.200 peak 718 spectrum 3 weight .10000E+01 volume .10766E-02 ppm1 3.759 ppm2 8.582 CV 1 ASSI { 719} (( segid " " and resid 51 and name HB )) (( segid " " and resid 51 and name HN )) 2.700 .900 .900 peak 719 spectrum 3 weight .10000E+01 volume .26009E-02 ppm1 1.944 ppm2 8.584 CV 1 ASSI { 720} ( segid " " and resid 51 and name HD1%) (( segid " " and resid 51 and name HN )) 3.000 1.100 1.100 peak 720 spectrum 3 weight .10000E+01 volume .13616E-02 ppm1 .767 ppm2 8.582 CV 1 ASSI { 721} (( segid " " and resid 51 and name HG13)) (( segid " " and resid 51 and name HN )) 3.100 1.200 1.200 peak 721 spectrum 3 weight .10000E+01 volume .10905E-02 ppm1 1.803 ppm2 8.582 CV 1 OR { 721} (( segid " " and resid 51 and name HG12)) (( segid " " and resid 51 and name HN )) ASSI { 722} ( segid " " and resid 51 and name HG2%) (( segid " " and resid 51 and name HN )) 2.800 .900 .900 peak 722 spectrum 3 weight .10000E+01 volume .22251E-02 ppm1 .989 ppm2 8.582 CV 1 ASSI { 725} ( segid " " and resid 121 and name HD1%) (( segid " " and resid 51 and name HN )) 3.400 1.500 1.500 peak 725 spectrum 3 weight .10000E+01 volume .58844E-03 ppm1 .647 ppm2 8.582 CV 1 ASSI { 727} (( segid " " and resid 51 and name HA )) (( segid " " and resid 52 and name HN )) 3.300 1.400 1.400 peak 727 spectrum 3 weight .10000E+01 volume .76865E-03 ppm1 3.759 ppm2 8.276 CV 1 ASSI { 728} (( segid " " and resid 51 and name HB )) (( segid " " and resid 52 and name HN )) 2.800 1.000 1.000 peak 728 spectrum 3 weight .10000E+01 volume .21916E-02 ppm1 1.943 ppm2 8.279 CV 1 ASSI { 729} ( segid " " and resid 51 and name HD1%) (( segid " " and resid 52 and name HN )) 3.400 1.400 1.400 peak 729 spectrum 3 weight .10000E+01 volume .64999E-03 ppm1 .767 ppm2 8.279 CV 1 ASSI { 730} (( segid " " and resid 51 and name HG13)) (( segid " " and resid 52 and name HN )) 3.300 1.400 1.400 peak 730 spectrum 3 weight .10000E+01 volume .69861E-03 ppm1 1.803 ppm2 8.279 CV 1 OR { 730} (( segid " " and resid 51 and name HG12)) (( segid " " and resid 52 and name HN )) ASSI { 731} ( segid " " and resid 51 and name HG2%) (( segid " " and resid 52 and name HN )) 2.900 1.000 1.000 peak 731 spectrum 3 weight .10000E+01 volume .17150E-02 ppm1 .989 ppm2 8.280 CV 1 ASSI { 732} (( segid " " and resid 51 and name HN )) (( segid " " and resid 52 and name HN )) 2.900 1.100 1.100 peak 732 spectrum 3 weight .10000E+01 volume .15272E-02 ppm1 8.580 ppm2 8.279 CV 1 ASSI { 733} (( segid " " and resid 52 and name HA )) (( segid " " and resid 52 and name HN )) 2.600 .900 .900 peak 733 spectrum 3 weight .10000E+01 volume .28999E-02 ppm1 4.388 ppm2 8.279 CV 1 ASSI { 734} (( segid " " and resid 52 and name HB2 )) (( segid " " and resid 52 and name HN )) 2.400 .700 .700 peak 734 spectrum 3 weight .10000E+01 volume .55223E-02 ppm1 4.065 ppm2 8.279 CV 1 OR { 734} (( segid " " and resid 52 and name HB3 )) (( segid " " and resid 52 and name HN )) ASSI { 736} (( segid " " and resid 53 and name HN )) (( segid " " and resid 52 and name HN )) 2.700 .900 .900 peak 736 spectrum 3 weight .10000E+01 volume .24340E-02 ppm1 8.170 ppm2 8.279 CV 1 ASSI { 737} (( segid " " and resid 54 and name HN )) (( segid " " and resid 52 and name HN )) 3.000 1.100 1.100 peak 737 spectrum 3 weight .10000E+01 volume .13316E-02 ppm1 8.387 ppm2 8.278 CV 1 ASSI { 738} (( segid " " and resid 49 and name HA1 )) (( segid " " and resid 53 and name HN )) 3.300 1.400 1.400 peak 738 spectrum 3 weight .10000E+01 volume .68673E-03 ppm1 3.993 ppm2 8.170 CV 1 OR { 738} (( segid " " and resid 49 and name HA2 )) (( segid " " and resid 53 and name HN )) ASSI { 739} (( segid " " and resid 50 and name HA )) (( segid " " and resid 53 and name HN )) 2.900 1.000 1.000 peak 739 spectrum 3 weight .10000E+01 volume .17735E-02 ppm1 4.179 ppm2 8.167 CV 1 ASSI { 740} ( segid " " and resid 50 and name HD1%) (( segid " " and resid 53 and name HN )) 3.400 1.400 1.400 peak 740 spectrum 3 weight .10000E+01 volume .65536E-03 ppm1 .715 ppm2 8.167 CV 1 ASSI { 741} (( segid " " and resid 51 and name HN )) (( segid " " and resid 53 and name HN )) 3.300 1.400 1.400 peak 741 spectrum 3 weight .10000E+01 volume .69745E-03 ppm1 8.584 ppm2 8.171 CV 1 ASSI { 742} (( segid " " and resid 52 and name HA )) (( segid " " and resid 53 and name HN )) 2.900 1.000 1.000 peak 742 spectrum 3 weight .10000E+01 volume .17115E-02 ppm1 4.389 ppm2 8.168 CV 1 ASSI { 743} (( segid " " and resid 52 and name HB2 )) (( segid " " and resid 53 and name HN )) 2.500 .800 .800 peak 743 spectrum 3 weight .10000E+01 volume .43542E-02 ppm1 4.064 ppm2 8.170 CV 1 OR { 743} (( segid " " and resid 52 and name HB3 )) (( segid " " and resid 53 and name HN )) ASSI { 745} (( segid " " and resid 53 and name HA )) (( segid " " and resid 53 and name HN )) 2.500 .800 .800 peak 745 spectrum 3 weight .10000E+01 volume .43641E-02 ppm1 4.297 ppm2 8.167 CV 1 ASSI { 746} ( segid " " and resid 53 and name HB% ) (( segid " " and resid 53 and name HN )) 2.100 .600 .600 peak 746 spectrum 3 weight .10000E+01 volume .11030E-01 ppm1 1.598 ppm2 8.176 CV 1 ASSI { 748} (( segid " " and resid 54 and name HN )) (( segid " " and resid 53 and name HN )) 2.800 1.000 1.000 peak 748 spectrum 3 weight .10000E+01 volume .19898E-02 ppm1 8.386 ppm2 8.169 CV 1 ASSI { 749} (( segid " " and resid 55 and name HN )) (( segid " " and resid 53 and name HN )) 3.500 1.500 1.500 peak 749 spectrum 3 weight .10000E+01 volume .57069E-03 ppm1 8.860 ppm2 8.173 CV 1 ASSI { 750} (( segid " " and resid 51 and name HA )) (( segid " " and resid 54 and name HN )) 3.300 1.300 1.300 peak 750 spectrum 3 weight .10000E+01 volume .81770E-03 ppm1 3.760 ppm2 8.378 CV 1 ASSI { 751} (( segid " " and resid 52 and name HA )) (( segid " " and resid 54 and name HN )) 3.300 1.400 1.400 peak 751 spectrum 3 weight .10000E+01 volume .76827E-03 ppm1 4.384 ppm2 8.380 CV 1 ASSI { 753} (( segid " " and resid 53 and name HA )) (( segid " " and resid 54 and name HN )) 3.300 1.300 1.300 peak 753 spectrum 3 weight .10000E+01 volume .80899E-03 ppm1 4.296 ppm2 8.380 CV 1 ASSI { 754} ( segid " " and resid 53 and name HB% ) (( segid " " and resid 54 and name HN )) 2.600 .900 .900 peak 754 spectrum 3 weight .10000E+01 volume .28116E-02 ppm1 1.599 ppm2 8.377 CV 1 ASSI { 756} (( segid " " and resid 54 and name HA )) (( segid " " and resid 54 and name HN )) 2.700 .900 .900 peak 756 spectrum 3 weight .10000E+01 volume .22646E-02 ppm1 4.964 ppm2 8.377 CV 1 ASSI { 757} (( segid " " and resid 54 and name HB2 )) (( segid " " and resid 54 and name HN )) 2.700 .900 .900 peak 757 spectrum 3 weight .10000E+01 volume .26308E-02 ppm1 3.361 ppm2 8.377 CV 1 ASSI { 758} (( segid " " and resid 54 and name HB3 )) (( segid " " and resid 54 and name HN )) 2.600 .900 .900 peak 758 spectrum 3 weight .10000E+01 volume .28202E-02 ppm1 3.098 ppm2 8.377 CV 1 ASSI { 761} (( segid " " and resid 56 and name HN )) (( segid " " and resid 54 and name HN )) 3.400 1.400 1.400 peak 761 spectrum 3 weight .10000E+01 volume .68472E-03 ppm1 8.242 ppm2 8.377 CV 1 ASSI { 762} (( segid " " and resid 57 and name HB3 )) (( segid " " and resid 54 and name HN )) 3.200 1.300 1.300 peak 762 spectrum 3 weight .10000E+01 volume .89352E-03 ppm1 3.472 ppm2 8.377 CV 1 ASSI { 763} ( segid " " and resid 121 and name HD1%) (( segid " " and resid 54 and name HN )) 3.300 1.400 1.400 peak 763 spectrum 3 weight .10000E+01 volume .71819E-03 ppm1 .655 ppm2 8.377 CV 1 ASSI { 764} (( segid " " and resid 51 and name HA )) (( segid " " and resid 55 and name HN )) 3.300 1.400 1.400 peak 764 spectrum 3 weight .10000E+01 volume .74495E-03 ppm1 3.760 ppm2 8.850 CV 1 ASSI { 765} (( segid " " and resid 52 and name HA )) (( segid " " and resid 55 and name HN )) 2.500 .800 .800 peak 765 spectrum 3 weight .10000E+01 volume .36667E-02 ppm1 4.385 ppm2 8.855 CV 1 ASSI { 766} (( segid " " and resid 53 and name HA )) (( segid " " and resid 55 and name HN )) 3.400 1.400 1.400 peak 766 spectrum 3 weight .10000E+01 volume .63352E-03 ppm1 4.298 ppm2 8.854 CV 1 ASSI { 768} (( segid " " and resid 54 and name HA )) (( segid " " and resid 55 and name HN )) 3.100 1.200 1.200 peak 768 spectrum 3 weight .10000E+01 volume .10837E-02 ppm1 4.964 ppm2 8.854 CV 1 ASSI { 769} (( segid " " and resid 54 and name HB2 )) (( segid " " and resid 55 and name HN )) 3.000 1.100 1.100 peak 769 spectrum 3 weight .10000E+01 volume .14567E-02 ppm1 3.362 ppm2 8.854 CV 1 ASSI { 770} (( segid " " and resid 54 and name HB3 )) (( segid " " and resid 55 and name HN )) 2.900 1.000 1.000 peak 770 spectrum 3 weight .10000E+01 volume .17989E-02 ppm1 3.096 ppm2 8.854 CV 1 ASSI { 771} (( segid " " and resid 54 and name HN )) (( segid " " and resid 55 and name HN )) 2.700 .900 .900 peak 771 spectrum 3 weight .10000E+01 volume .23338E-02 ppm1 8.376 ppm2 8.854 CV 1 ASSI { 772} (( segid " " and resid 55 and name HA )) (( segid " " and resid 55 and name HN )) 2.500 .800 .800 peak 772 spectrum 3 weight .10000E+01 volume .41435E-02 ppm1 4.365 ppm2 8.855 CV 1 ASSI { 773} (( segid " " and resid 55 and name HB2 )) (( segid " " and resid 55 and name HN )) 2.500 .800 .800 peak 773 spectrum 3 weight .10000E+01 volume .42690E-02 ppm1 2.934 ppm2 8.854 CV 1 ASSI { 774} (( segid " " and resid 55 and name HB3 )) (( segid " " and resid 55 and name HN )) 2.600 .900 .900 peak 774 spectrum 3 weight .10000E+01 volume .29718E-02 ppm1 2.727 ppm2 8.855 CV 1 ASSI { 777} (( segid " " and resid 52 and name HA )) (( segid " " and resid 56 and name HN )) 2.600 .900 .900 peak 777 spectrum 3 weight .10000E+01 volume .28001E-02 ppm1 4.383 ppm2 8.239 CV 1 ASSI { 778} (( segid " " and resid 53 and name HA )) (( segid " " and resid 56 and name HN )) 2.700 .900 .900 peak 778 spectrum 3 weight .10000E+01 volume .23460E-02 ppm1 4.297 ppm2 8.239 CV 1 ASSI { 779} ( segid " " and resid 53 and name HB% ) (( segid " " and resid 56 and name HN )) 3.100 1.200 1.200 peak 779 spectrum 3 weight .10000E+01 volume .11011E-02 ppm1 1.599 ppm2 8.238 CV 1 ASSI { 780} (( segid " " and resid 54 and name HA )) (( segid " " and resid 56 and name HN )) 3.600 1.600 1.600 peak 780 spectrum 3 weight .10000E+01 volume .48071E-03 ppm1 4.960 ppm2 8.239 CV 1 ASSI { 782} (( segid " " and resid 55 and name HA )) (( segid " " and resid 56 and name HN )) 2.600 .900 .900 peak 782 spectrum 3 weight .10000E+01 volume .29672E-02 ppm1 4.365 ppm2 8.239 CV 1 ASSI { 783} (( segid " " and resid 55 and name HB2 )) (( segid " " and resid 56 and name HN )) 2.700 .900 .900 peak 783 spectrum 3 weight .10000E+01 volume .25538E-02 ppm1 2.934 ppm2 8.238 CV 1 ASSI { 784} (( segid " " and resid 55 and name HB3 )) (( segid " " and resid 56 and name HN )) 2.800 1.000 1.000 peak 784 spectrum 3 weight .10000E+01 volume .20698E-02 ppm1 2.726 ppm2 8.239 CV 1 ASSI { 785} (( segid " " and resid 55 and name HN )) (( segid " " and resid 56 and name HN )) 2.600 .800 .800 peak 785 spectrum 3 weight .10000E+01 volume .31027E-02 ppm1 8.859 ppm2 8.239 CV 1 ASSI { 786} (( segid " " and resid 56 and name HA )) (( segid " " and resid 56 and name HN )) 2.500 .800 .800 peak 786 spectrum 3 weight .10000E+01 volume .40847E-02 ppm1 4.113 ppm2 8.240 CV 1 ASSI { 787} (( segid " " and resid 56 and name HB2 )) (( segid " " and resid 56 and name HN )) 2.100 .600 .600 peak 787 spectrum 3 weight .10000E+01 volume .10742E-01 ppm1 2.319 ppm2 8.238 CV 1 OR { 787} (( segid " " and resid 56 and name HB3 )) (( segid " " and resid 56 and name HN )) ASSI { 788} (( segid " " and resid 56 and name HG2 )) (( segid " " and resid 56 and name HN )) 2.600 .900 .900 peak 788 spectrum 3 weight .10000E+01 volume .29878E-02 ppm1 2.554 ppm2 8.238 CV 1 ASSI { 789} (( segid " " and resid 56 and name HG3 )) (( segid " " and resid 56 and name HN )) 2.600 .800 .800 peak 789 spectrum 3 weight .10000E+01 volume .31771E-02 ppm1 2.454 ppm2 8.238 CV 1 ASSI { 791} (( segid " " and resid 57 and name HN )) (( segid " " and resid 56 and name HN )) 2.600 .900 .900 peak 791 spectrum 3 weight .10000E+01 volume .30554E-02 ppm1 8.465 ppm2 8.238 CV 1 ASSI { 792} (( segid " " and resid 58 and name HN )) (( segid " " and resid 56 and name HN )) 3.600 1.600 1.600 peak 792 spectrum 3 weight .10000E+01 volume .42179E-03 ppm1 9.021 ppm2 8.238 CV 1 ASSI { 795} (( segid " " and resid 56 and name HE22)) (( segid " " and resid 56 and name HE21)) 1.800 .400 .400 peak 795 spectrum 3 weight .10000E+01 volume .26374E-01 ppm1 6.908 ppm2 7.600 CV 1 ASSI { 797} (( segid " " and resid 56 and name HG2 )) (( segid " " and resid 56 and name HE21)) 3.200 1.300 1.300 peak 797 spectrum 3 weight .10000E+01 volume .83854E-03 ppm1 2.553 ppm2 7.602 CV 1 ASSI { 798} (( segid " " and resid 56 and name HG2 )) (( segid " " and resid 56 and name HE22)) 3.000 1.200 1.200 peak 798 spectrum 3 weight .10000E+01 volume .12342E-02 ppm1 2.554 ppm2 6.905 CV 1 ASSI { 799} (( segid " " and resid 56 and name HG3 )) (( segid " " and resid 56 and name HE21)) 3.200 1.300 1.300 peak 799 spectrum 3 weight .10000E+01 volume .90336E-03 ppm1 2.454 ppm2 7.602 CV 1 ASSI { 800} (( segid " " and resid 56 and name HG3 )) (( segid " " and resid 56 and name HE22)) 3.100 1.200 1.200 peak 800 spectrum 3 weight .10000E+01 volume .10034E-02 ppm1 2.456 ppm2 6.905 CV 1 ASSI { 801} (( segid " " and resid 53 and name HA )) (( segid " " and resid 57 and name HN )) 3.500 1.600 1.600 peak 801 spectrum 3 weight .10000E+01 volume .49457E-03 ppm1 4.300 ppm2 8.466 CV 1 ASSI { 802} (( segid " " and resid 54 and name HA )) (( segid " " and resid 57 and name HN )) 2.900 1.100 1.100 peak 802 spectrum 3 weight .10000E+01 volume .15704E-02 ppm1 4.961 ppm2 8.466 CV 1 ASSI { 803} (( segid " " and resid 55 and name HA )) (( segid " " and resid 57 and name HN )) 2.900 1.000 1.000 peak 803 spectrum 3 weight .10000E+01 volume .17082E-02 ppm1 4.365 ppm2 8.466 CV 1 ASSI { 804} (( segid " " and resid 55 and name HN )) (( segid " " and resid 57 and name HN )) 3.300 1.400 1.400 peak 804 spectrum 3 weight .10000E+01 volume .71606E-03 ppm1 8.858 ppm2 8.468 CV 1 ASSI { 805} (( segid " " and resid 56 and name HA )) (( segid " " and resid 57 and name HN )) 2.900 1.100 1.100 peak 805 spectrum 3 weight .10000E+01 volume .16035E-02 ppm1 4.112 ppm2 8.466 CV 1 ASSI { 806} (( segid " " and resid 56 and name HB2 )) (( segid " " and resid 57 and name HN )) 2.600 .900 .900 peak 806 spectrum 3 weight .10000E+01 volume .30211E-02 ppm1 2.317 ppm2 8.469 CV 1 OR { 806} (( segid " " and resid 56 and name HB3 )) (( segid " " and resid 57 and name HN )) ASSI { 807} (( segid " " and resid 56 and name HG2 )) (( segid " " and resid 57 and name HN )) 3.300 1.400 1.400 peak 807 spectrum 3 weight .10000E+01 volume .73364E-03 ppm1 2.554 ppm2 8.464 CV 1 ASSI { 809} (( segid " " and resid 57 and name HA )) (( segid " " and resid 57 and name HN )) 2.700 .900 .900 peak 809 spectrum 3 weight .10000E+01 volume .26808E-02 ppm1 4.400 ppm2 8.466 CV 1 ASSI { 810} (( segid " " and resid 57 and name HB2 )) (( segid " " and resid 57 and name HN )) 2.500 .800 .800 peak 810 spectrum 3 weight .10000E+01 volume .36148E-02 ppm1 3.509 ppm2 8.464 CV 1 ASSI { 811} (( segid " " and resid 57 and name HB3 )) (( segid " " and resid 57 and name HN )) 2.600 .800 .800 peak 811 spectrum 3 weight .10000E+01 volume .31132E-02 ppm1 3.470 ppm2 8.464 CV 1 ASSI { 812} ( segid " " and resid 57 and name HD% ) (( segid " " and resid 57 and name HN )) 2.900 1.100 1.100 peak 812 spectrum 3 weight .10000E+01 volume .14909E-02 ppm1 7.314 ppm2 8.469 CV 1 ASSI { 814} (( segid " " and resid 58 and name HN )) (( segid " " and resid 57 and name HN )) 2.900 1.100 1.100 peak 814 spectrum 3 weight .10000E+01 volume .15101E-02 ppm1 9.020 ppm2 8.467 CV 1 ASSI { 816} (( segid " " and resid 54 and name HA )) (( segid " " and resid 58 and name HN )) 3.600 1.600 1.600 peak 816 spectrum 3 weight .10000E+01 volume .47058E-03 ppm1 4.960 ppm2 9.022 CV 1 ASSI { 817} (( segid " " and resid 57 and name HA )) (( segid " " and resid 58 and name HN )) 3.000 1.100 1.100 peak 817 spectrum 3 weight .10000E+01 volume .13968E-02 ppm1 4.399 ppm2 9.022 CV 1 ASSI { 818} (( segid " " and resid 57 and name HB2 )) (( segid " " and resid 58 and name HN )) 3.200 1.300 1.300 peak 818 spectrum 3 weight .10000E+01 volume .92069E-03 ppm1 3.511 ppm2 9.026 CV 1 ASSI { 819} (( segid " " and resid 57 and name HB3 )) (( segid " " and resid 58 and name HN )) 2.900 1.100 1.100 peak 819 spectrum 3 weight .10000E+01 volume .14948E-02 ppm1 3.470 ppm2 9.026 CV 1 ASSI { 820} ( segid " " and resid 57 and name HD% ) (( segid " " and resid 58 and name HN )) 3.200 1.300 1.300 peak 820 spectrum 3 weight .10000E+01 volume .93507E-03 ppm1 7.314 ppm2 9.027 CV 1 ASSI { 822} (( segid " " and resid 58 and name HB2 )) (( segid " " and resid 58 and name HN )) 3.000 1.100 1.100 peak 822 spectrum 3 weight .10000E+01 volume .13288E-02 ppm1 1.921 ppm2 9.025 CV 1 ASSI { 823} (( segid " " and resid 58 and name HB3 )) (( segid " " and resid 58 and name HN )) 3.100 1.200 1.200 peak 823 spectrum 3 weight .10000E+01 volume .10649E-02 ppm1 1.757 ppm2 9.025 CV 1 ASSI { 824} (( segid " " and resid 58 and name HD3 )) (( segid " " and resid 58 and name HN )) 3.100 1.200 1.200 peak 824 spectrum 3 weight .10000E+01 volume .11560E-02 ppm1 1.647 ppm2 9.026 CV 1 OR { 824} (( segid " " and resid 58 and name HD2 )) (( segid " " and resid 58 and name HN )) ASSI { 825} (( segid " " and resid 58 and name HE2 )) (( segid " " and resid 58 and name HN )) 3.100 1.200 1.200 peak 825 spectrum 3 weight .10000E+01 volume .10765E-02 ppm1 3.604 ppm2 9.025 CV 1 OR { 825} (( segid " " and resid 58 and name HE3 )) (( segid " " and resid 58 and name HN )) ASSI { 826} (( segid " " and resid 58 and name HG2 )) (( segid " " and resid 58 and name HN )) 2.900 1.100 1.100 peak 826 spectrum 3 weight .10000E+01 volume .16138E-02 ppm1 1.297 ppm2 9.025 CV 1 OR { 826} (( segid " " and resid 58 and name HG3 )) (( segid " " and resid 58 and name HN )) ASSI { 829} ( segid " " and resid 61 and name HD1%) (( segid " " and resid 58 and name HN )) 3.500 1.500 1.500 peak 829 spectrum 3 weight .10000E+01 volume .56047E-03 ppm1 .980 ppm2 9.028 CV 1 ASSI { 830} (( segid " " and resid 55 and name HA )) (( segid " " and resid 59 and name HN )) 2.400 .700 .700 peak 830 spectrum 3 weight .10000E+01 volume .53854E-02 ppm1 4.363 ppm2 7.969 CV 1 ASSI { 831} (( segid " " and resid 56 and name HA )) (( segid " " and resid 59 and name HN )) 2.200 .600 .600 peak 831 spectrum 3 weight .10000E+01 volume .83068E-02 ppm1 4.112 ppm2 7.969 CV 1 ASSI { 832} (( segid " " and resid 57 and name HA )) (( segid " " and resid 59 and name HN )) 2.700 .900 .900 peak 832 spectrum 3 weight .10000E+01 volume .25403E-02 ppm1 4.399 ppm2 7.969 CV 1 ASSI { 833} (( segid " " and resid 57 and name HN )) (( segid " " and resid 59 and name HN )) 3.600 1.600 1.600 peak 833 spectrum 3 weight .10000E+01 volume .43553E-03 ppm1 8.465 ppm2 7.971 CV 1 ASSI { 834} (( segid " " and resid 58 and name HA )) (( segid " " and resid 59 and name HN )) 2.400 .700 .700 peak 834 spectrum 3 weight .10000E+01 volume .53854E-02 ppm1 4.363 ppm2 7.969 CV 1 ASSI { 835} (( segid " " and resid 58 and name HB2 )) (( segid " " and resid 59 and name HN )) 2.900 1.100 1.100 peak 835 spectrum 3 weight .10000E+01 volume .16311E-02 ppm1 1.920 ppm2 7.969 CV 1 ASSI { 836} (( segid " " and resid 58 and name HB3 )) (( segid " " and resid 59 and name HN )) 3.000 1.200 1.200 peak 836 spectrum 3 weight .10000E+01 volume .12359E-02 ppm1 1.760 ppm2 7.969 CV 1 ASSI { 837} (( segid " " and resid 58 and name HD3 )) (( segid " " and resid 59 and name HN )) 3.200 1.300 1.300 peak 837 spectrum 3 weight .10000E+01 volume .84266E-03 ppm1 1.646 ppm2 7.969 CV 1 OR { 837} (( segid " " and resid 58 and name HD2 )) (( segid " " and resid 59 and name HN )) ASSI { 838} (( segid " " and resid 58 and name HE2 )) (( segid " " and resid 59 and name HN )) 3.300 1.400 1.400 peak 838 spectrum 3 weight .10000E+01 volume .73780E-03 ppm1 3.610 ppm2 7.968 CV 1 OR { 838} (( segid " " and resid 58 and name HE3 )) (( segid " " and resid 59 and name HN )) ASSI { 839} (( segid " " and resid 58 and name HG2 )) (( segid " " and resid 59 and name HN )) 3.200 1.300 1.300 peak 839 spectrum 3 weight .10000E+01 volume .92724E-03 ppm1 1.299 ppm2 7.970 CV 1 OR { 839} (( segid " " and resid 58 and name HG3 )) (( segid " " and resid 59 and name HN )) ASSI { 840} (( segid " " and resid 58 and name HN )) (( segid " " and resid 59 and name HN )) 2.800 1.000 1.000 peak 840 spectrum 3 weight .10000E+01 volume .18286E-02 ppm1 9.028 ppm2 7.970 CV 1 ASSI { 841} (( segid " " and resid 59 and name HA )) (( segid " " and resid 59 and name HN )) 2.500 .800 .800 peak 841 spectrum 3 weight .10000E+01 volume .41944E-02 ppm1 4.388 ppm2 7.969 CV 1 ASSI { 842} (( segid " " and resid 59 and name HB2 )) (( segid " " and resid 59 and name HN )) 2.400 .700 .700 peak 842 spectrum 3 weight .10000E+01 volume .55277E-02 ppm1 4.097 ppm2 7.969 CV 1 OR { 842} (( segid " " and resid 59 and name HB3 )) (( segid " " and resid 59 and name HN )) ASSI { 844} (( segid " " and resid 60 and name HN )) (( segid " " and resid 59 and name HN )) 2.800 .900 .900 peak 844 spectrum 3 weight .10000E+01 volume .22265E-02 ppm1 7.801 ppm2 7.968 CV 1 ASSI { 845} (( segid " " and resid 61 and name HN )) (( segid " " and resid 59 and name HN )) 3.500 1.500 1.500 peak 845 spectrum 3 weight .10000E+01 volume .53508E-03 ppm1 7.441 ppm2 7.967 CV 1 ASSI { 846} (( segid " " and resid 56 and name HA )) (( segid " " and resid 60 and name HN )) 3.100 1.200 1.200 peak 846 spectrum 3 weight .10000E+01 volume .11249E-02 ppm1 4.110 ppm2 7.807 CV 1 ASSI { 847} (( segid " " and resid 57 and name HA )) (( segid " " and resid 60 and name HN )) 3.100 1.200 1.200 peak 847 spectrum 3 weight .10000E+01 volume .11489E-02 ppm1 4.399 ppm2 7.807 CV 1 ASSI { 848} (( segid " " and resid 58 and name HA )) (( segid " " and resid 60 and name HN )) 3.000 1.100 1.100 peak 848 spectrum 3 weight .10000E+01 volume .13119E-02 ppm1 4.363 ppm2 7.807 CV 1 ASSI { 849} (( segid " " and resid 58 and name HN )) (( segid " " and resid 60 and name HN )) 3.700 1.700 1.700 peak 849 spectrum 3 weight .10000E+01 volume .39193E-03 ppm1 9.028 ppm2 7.804 CV 1 ASSI { 850} (( segid " " and resid 59 and name HA )) (( segid " " and resid 60 and name HN )) 3.000 1.100 1.100 peak 850 spectrum 3 weight .10000E+01 volume .14147E-02 ppm1 4.387 ppm2 7.807 CV 1 ASSI { 852} (( segid " " and resid 60 and name HA )) (( segid " " and resid 60 and name HN )) 3.000 1.100 1.100 peak 852 spectrum 3 weight .10000E+01 volume .13631E-02 ppm1 4.687 ppm2 7.802 CV 1 ASSI { 853} (( segid " " and resid 60 and name HB )) (( segid " " and resid 60 and name HN )) 2.900 1.100 1.100 peak 853 spectrum 3 weight .10000E+01 volume .15771E-02 ppm1 4.521 ppm2 7.802 CV 1 ASSI { 854} ( segid " " and resid 60 and name HG2%) (( segid " " and resid 60 and name HN )) 2.600 .900 .900 peak 854 spectrum 3 weight .10000E+01 volume .28030E-02 ppm1 1.417 ppm2 7.806 CV 1 ASSI { 856} (( segid " " and resid 61 and name HN )) (( segid " " and resid 60 and name HN )) 2.900 1.000 1.000 peak 856 spectrum 3 weight .10000E+01 volume .16586E-02 ppm1 7.447 ppm2 7.803 CV 1 ASSI { 858} (( segid " " and resid 60 and name HA )) (( segid " " and resid 61 and name HN )) 3.800 1.800 1.800 peak 858 spectrum 3 weight .10000E+01 volume .31802E-03 ppm1 4.688 ppm2 7.444 CV 1 ASSI { 859} ( segid " " and resid 60 and name HG2%) (( segid " " and resid 61 and name HN )) 3.200 1.300 1.300 peak 859 spectrum 3 weight .10000E+01 volume .83308E-03 ppm1 1.415 ppm2 7.445 CV 1 ASSI { 861} (( segid " " and resid 61 and name HA )) (( segid " " and resid 61 and name HN )) 3.000 1.100 1.100 peak 861 spectrum 3 weight .10000E+01 volume .13838E-02 ppm1 4.477 ppm2 7.444 CV 1 ASSI { 862} (( segid " " and resid 61 and name HB2 )) (( segid " " and resid 61 and name HN )) 2.800 1.000 1.000 peak 862 spectrum 3 weight .10000E+01 volume .20049E-02 ppm1 1.668 ppm2 7.445 CV 1 OR { 862} (( segid " " and resid 61 and name HB3 )) (( segid " " and resid 61 and name HN )) ASSI { 863} ( segid " " and resid 61 and name HD1%) (( segid " " and resid 61 and name HN )) 3.100 1.200 1.200 peak 863 spectrum 3 weight .10000E+01 volume .10670E-02 ppm1 .981 ppm2 7.445 CV 1 ASSI { 864} ( segid " " and resid 61 and name HD2%) (( segid " " and resid 61 and name HN )) 3.400 1.400 1.400 peak 864 spectrum 3 weight .10000E+01 volume .62887E-03 ppm1 .847 ppm2 7.444 CV 1 ASSI { 865} (( segid " " and resid 61 and name HG )) (( segid " " and resid 61 and name HN )) 2.900 1.100 1.100 peak 865 spectrum 3 weight .10000E+01 volume .15874E-02 ppm1 2.175 ppm2 7.445 CV 1 ASSI { 867} (( segid " " and resid 62 and name HD2 )) (( segid " " and resid 61 and name HN )) 3.000 1.100 1.100 peak 867 spectrum 3 weight .10000E+01 volume .13838E-02 ppm1 3.650 ppm2 7.445 CV 1 ASSI { 868} (( segid " " and resid 62 and name HD3 )) (( segid " " and resid 61 and name HN )) 3.100 1.200 1.200 peak 868 spectrum 3 weight .10000E+01 volume .11448E-02 ppm1 3.812 ppm2 7.445 CV 1 ASSI { 869} (( segid " " and resid 59 and name HA )) (( segid " " and resid 63 and name HN )) 2.600 .800 .800 peak 869 spectrum 3 weight .10000E+01 volume .32382E-02 ppm1 4.387 ppm2 7.805 CV 1 ASSI { 870} (( segid " " and resid 60 and name HA )) (( segid " " and resid 63 and name HN )) 3.200 1.300 1.300 peak 870 spectrum 3 weight .10000E+01 volume .85931E-03 ppm1 4.689 ppm2 7.806 CV 1 ASSI { 871} ( segid " " and resid 60 and name HG2%) (( segid " " and resid 63 and name HN )) 3.200 1.300 1.300 peak 871 spectrum 3 weight .10000E+01 volume .88408E-03 ppm1 1.415 ppm2 7.804 CV 1 ASSI { 872} (( segid " " and resid 61 and name HA )) (( segid " " and resid 63 and name HN )) 3.000 1.200 1.200 peak 872 spectrum 3 weight .10000E+01 volume .12201E-02 ppm1 4.477 ppm2 7.805 CV 1 ASSI { 873} (( segid " " and resid 61 and name HN )) (( segid " " and resid 63 and name HN )) 4.000 2.000 2.000 peak 873 spectrum 3 weight .10000E+01 volume .22841E-03 ppm1 7.446 ppm2 7.806 CV 1 ASSI { 874} (( segid " " and resid 62 and name HA )) (( segid " " and resid 63 and name HN )) 2.900 1.100 1.100 peak 874 spectrum 3 weight .10000E+01 volume .15811E-02 ppm1 4.505 ppm2 7.805 CV 1 ASSI { 875} (( segid " " and resid 62 and name HB2 )) (( segid " " and resid 63 and name HN )) 3.200 1.300 1.300 peak 875 spectrum 3 weight .10000E+01 volume .89733E-03 ppm1 2.439 ppm2 7.807 CV 1 ASSI { 876} (( segid " " and resid 62 and name HB3 )) (( segid " " and resid 63 and name HN )) 3.200 1.300 1.300 peak 876 spectrum 3 weight .10000E+01 volume .88545E-03 ppm1 2.196 ppm2 7.807 CV 1 ASSI { 877} (( segid " " and resid 62 and name HD2 )) (( segid " " and resid 63 and name HN )) 3.100 1.200 1.200 peak 877 spectrum 3 weight .10000E+01 volume .11861E-02 ppm1 3.653 ppm2 7.806 CV 1 ASSI { 878} (( segid " " and resid 62 and name HD3 )) (( segid " " and resid 63 and name HN )) 3.100 1.200 1.200 peak 878 spectrum 3 weight .10000E+01 volume .11591E-02 ppm1 3.812 ppm2 7.806 CV 1 ASSI { 879} (( segid " " and resid 62 and name HG2 )) (( segid " " and resid 63 and name HN )) 2.800 1.000 1.000 peak 879 spectrum 3 weight .10000E+01 volume .21411E-02 ppm1 1.967 ppm2 7.804 CV 1 OR { 879} (( segid " " and resid 62 and name HG3 )) (( segid " " and resid 63 and name HN )) ASSI { 880} (( segid " " and resid 63 and name HA )) (( segid " " and resid 63 and name HN )) 2.400 .700 .700 peak 880 spectrum 3 weight .10000E+01 volume .47742E-02 ppm1 4.420 ppm2 7.805 CV 1 ASSI { 881} (( segid " " and resid 63 and name HB2 )) (( segid " " and resid 63 and name HN )) 2.800 1.000 1.000 peak 881 spectrum 3 weight .10000E+01 volume .20545E-02 ppm1 2.751 ppm2 7.807 CV 1 ASSI { 882} (( segid " " and resid 63 and name HB3 )) (( segid " " and resid 63 and name HN )) 2.500 .800 .800 peak 882 spectrum 3 weight .10000E+01 volume .41658E-02 ppm1 2.589 ppm2 7.807 CV 1 ASSI { 885} (( segid " " and resid 65 and name HN )) (( segid " " and resid 63 and name HN )) 3.400 1.400 1.400 peak 885 spectrum 3 weight .10000E+01 volume .62484E-03 ppm1 8.673 ppm2 7.807 CV 1 ASSI { 886} (( segid " " and resid 61 and name HA )) (( segid " " and resid 64 and name HN )) 2.800 1.000 1.000 peak 886 spectrum 3 weight .10000E+01 volume .19265E-02 ppm1 4.479 ppm2 7.922 CV 1 ASSI { 887} (( segid " " and resid 62 and name HA )) (( segid " " and resid 64 and name HN )) 2.900 1.000 1.000 peak 887 spectrum 3 weight .10000E+01 volume .17239E-02 ppm1 4.507 ppm2 7.922 CV 1 ASSI { 888} (( segid " " and resid 63 and name HA )) (( segid " " and resid 64 and name HN )) 2.900 1.000 1.000 peak 888 spectrum 3 weight .10000E+01 volume .17144E-02 ppm1 4.420 ppm2 7.922 CV 1 ASSI { 889} (( segid " " and resid 63 and name HB2 )) (( segid " " and resid 64 and name HN )) 2.800 1.000 1.000 peak 889 spectrum 3 weight .10000E+01 volume .21133E-02 ppm1 2.750 ppm2 7.921 CV 1 ASSI { 890} (( segid " " and resid 63 and name HB3 )) (( segid " " and resid 64 and name HN )) 3.000 1.100 1.100 peak 890 spectrum 3 weight .10000E+01 volume .14477E-02 ppm1 2.589 ppm2 7.921 CV 1 ASSI { 891} (( segid " " and resid 63 and name HN )) (( segid " " and resid 64 and name HN )) 2.800 1.000 1.000 peak 891 spectrum 3 weight .10000E+01 volume .19165E-02 ppm1 7.802 ppm2 7.923 CV 1 ASSI { 892} (( segid " " and resid 64 and name HA )) (( segid " " and resid 64 and name HN )) 2.800 1.000 1.000 peak 892 spectrum 3 weight .10000E+01 volume .21668E-02 ppm1 4.066 ppm2 7.923 CV 1 ASSI { 893} ( segid " " and resid 64 and name HB% ) (( segid " " and resid 64 and name HN )) 2.400 .700 .700 peak 893 spectrum 3 weight .10000E+01 volume .56820E-02 ppm1 1.391 ppm2 7.922 CV 1 ASSI { 895} (( segid " " and resid 65 and name HN )) (( segid " " and resid 64 and name HN )) 2.900 1.000 1.000 peak 895 spectrum 3 weight .10000E+01 volume .17808E-02 ppm1 8.674 ppm2 7.922 CV 1 ASSI { 896} (( segid " " and resid 66 and name HN )) (( segid " " and resid 64 and name HN )) 3.200 1.300 1.300 peak 896 spectrum 3 weight .10000E+01 volume .93814E-03 ppm1 7.507 ppm2 7.922 CV 1 ASSI { 897} (( segid " " and resid 107 and name HH2 )) (( segid " " and resid 64 and name HN )) 3.400 1.400 1.400 peak 897 spectrum 3 weight .10000E+01 volume .63036E-03 ppm1 7.429 ppm2 7.922 CV 1 ASSI { 898} (( segid " " and resid 61 and name HA )) (( segid " " and resid 65 and name HN )) 3.000 1.100 1.100 peak 898 spectrum 3 weight .10000E+01 volume .13143E-02 ppm1 4.479 ppm2 8.670 CV 1 ASSI { 899} (( segid " " and resid 62 and name HA )) (( segid " " and resid 65 and name HN )) 3.300 1.300 1.300 peak 899 spectrum 3 weight .10000E+01 volume .77404E-03 ppm1 4.508 ppm2 8.670 CV 1 ASSI { 900} (( segid " " and resid 63 and name HA )) (( segid " " and resid 65 and name HN )) 3.600 1.600 1.600 peak 900 spectrum 3 weight .10000E+01 volume .45267E-03 ppm1 4.417 ppm2 8.670 CV 1 ASSI { 901} (( segid " " and resid 64 and name HA )) (( segid " " and resid 65 and name HN )) 3.300 1.400 1.400 peak 901 spectrum 3 weight .10000E+01 volume .69474E-03 ppm1 4.065 ppm2 8.671 CV 1 ASSI { 902} ( segid " " and resid 64 and name HB% ) (( segid " " and resid 65 and name HN )) 2.900 1.000 1.000 peak 902 spectrum 3 weight .10000E+01 volume .16822E-02 ppm1 1.391 ppm2 8.670 CV 1 ASSI { 904} (( segid " " and resid 65 and name HA )) (( segid " " and resid 65 and name HN )) 3.100 1.200 1.200 peak 904 spectrum 3 weight .10000E+01 volume .12000E-02 ppm1 3.638 ppm2 8.671 CV 1 ASSI { 905} (( segid " " and resid 65 and name HB2 )) (( segid " " and resid 65 and name HN )) 2.800 1.000 1.000 peak 905 spectrum 3 weight .10000E+01 volume .21933E-02 ppm1 2.997 ppm2 8.671 CV 1 ASSI { 906} (( segid " " and resid 65 and name HB3 )) (( segid " " and resid 65 and name HN )) 2.800 1.000 1.000 peak 906 spectrum 3 weight .10000E+01 volume .19139E-02 ppm1 2.799 ppm2 8.671 CV 1 ASSI { 908} (( segid " " and resid 107 and name HH2 )) (( segid " " and resid 65 and name HN )) 2.900 1.000 1.000 peak 908 spectrum 3 weight .10000E+01 volume .17161E-02 ppm1 7.429 ppm2 8.668 CV 1 ASSI { 909} (( segid " " and resid 107 and name HZ2 )) (( segid " " and resid 65 and name HN )) 2.800 1.000 1.000 peak 909 spectrum 3 weight .10000E+01 volume .20664E-02 ppm1 7.469 ppm2 8.668 CV 1 ASSI { 910} (( segid " " and resid 62 and name HA )) (( segid " " and resid 66 and name HN )) 3.500 1.500 1.500 peak 910 spectrum 3 weight .10000E+01 volume .55289E-03 ppm1 4.504 ppm2 7.514 CV 1 ASSI { 911} (( segid " " and resid 63 and name HA )) (( segid " " and resid 66 and name HN )) 2.900 1.000 1.000 peak 911 spectrum 3 weight .10000E+01 volume .16426E-02 ppm1 4.417 ppm2 7.511 CV 1 ASSI { 912} (( segid " " and resid 64 and name HA )) (( segid " " and resid 66 and name HN )) 3.300 1.300 1.300 peak 912 spectrum 3 weight .10000E+01 volume .81013E-03 ppm1 4.065 ppm2 7.508 CV 1 ASSI { 914} (( segid " " and resid 65 and name HA )) (( segid " " and resid 66 and name HN )) 3.200 1.300 1.300 peak 914 spectrum 3 weight .10000E+01 volume .84492E-03 ppm1 3.638 ppm2 7.514 CV 1 ASSI { 915} (( segid " " and resid 65 and name HB2 )) (( segid " " and resid 66 and name HN )) 3.100 1.200 1.200 peak 915 spectrum 3 weight .10000E+01 volume .11381E-02 ppm1 2.998 ppm2 7.510 CV 1 ASSI { 916} (( segid " " and resid 65 and name HB3 )) (( segid " " and resid 66 and name HN )) 2.900 1.100 1.100 peak 916 spectrum 3 weight .10000E+01 volume .15757E-02 ppm1 2.797 ppm2 7.510 CV 1 ASSI { 917} (( segid " " and resid 65 and name HN )) (( segid " " and resid 66 and name HN )) 2.700 .900 .900 peak 917 spectrum 3 weight .10000E+01 volume .22894E-02 ppm1 8.674 ppm2 7.510 CV 1 ASSI { 918} (( segid " " and resid 66 and name HA )) (( segid " " and resid 66 and name HN )) 2.500 .800 .800 peak 918 spectrum 3 weight .10000E+01 volume .41495E-02 ppm1 3.927 ppm2 7.511 CV 1 ASSI { 919} (( segid " " and resid 66 and name HB2 )) (( segid " " and resid 66 and name HN )) 2.500 .800 .800 peak 919 spectrum 3 weight .10000E+01 volume .44771E-02 ppm1 1.965 ppm2 7.514 CV 1 ASSI { 920} (( segid " " and resid 66 and name HB3 )) (( segid " " and resid 66 and name HN )) 2.400 .700 .700 peak 920 spectrum 3 weight .10000E+01 volume .52444E-02 ppm1 1.852 ppm2 7.514 CV 1 ASSI { 921} (( segid " " and resid 66 and name HD2 )) (( segid " " and resid 66 and name HN )) 3.300 1.400 1.400 peak 921 spectrum 3 weight .10000E+01 volume .74292E-03 ppm1 3.234 ppm2 7.508 CV 1 OR { 921} (( segid " " and resid 66 and name HD3 )) (( segid " " and resid 66 and name HN )) ASSI { 922} (( segid " " and resid 66 and name HG3 )) (( segid " " and resid 66 and name HN )) 3.000 1.200 1.200 peak 922 spectrum 3 weight .10000E+01 volume .12434E-02 ppm1 1.638 ppm2 7.511 CV 1 OR { 922} (( segid " " and resid 66 and name HG2 )) (( segid " " and resid 66 and name HN )) ASSI { 923} (( segid " " and resid 68 and name HN )) (( segid " " and resid 66 and name HN )) 3.400 1.500 1.500 peak 923 spectrum 3 weight .10000E+01 volume .61104E-03 ppm1 8.015 ppm2 7.511 CV 1 ASSI { 924} (( segid " " and resid 63 and name HA )) (( segid " " and resid 67 and name HN )) 3.400 1.500 1.500 peak 924 spectrum 3 weight .10000E+01 volume .58279E-03 ppm1 4.417 ppm2 7.502 CV 1 ASSI { 925} (( segid " " and resid 64 and name HA )) (( segid " " and resid 67 and name HN )) 3.100 1.200 1.200 peak 925 spectrum 3 weight .10000E+01 volume .11546E-02 ppm1 4.067 ppm2 7.501 CV 1 ASSI { 926} (( segid " " and resid 65 and name HA )) (( segid " " and resid 67 and name HN )) 3.600 1.600 1.600 peak 926 spectrum 3 weight .10000E+01 volume .46780E-03 ppm1 3.633 ppm2 7.495 CV 1 ASSI { 927} (( segid " " and resid 65 and name HN )) (( segid " " and resid 67 and name HN )) 3.700 1.700 1.700 peak 927 spectrum 3 weight .10000E+01 volume .39128E-03 ppm1 8.673 ppm2 7.502 CV 1 ASSI { 928} (( segid " " and resid 66 and name HA )) (( segid " " and resid 67 and name HN )) 3.200 1.300 1.300 peak 928 spectrum 3 weight .10000E+01 volume .88167E-03 ppm1 3.930 ppm2 7.497 CV 1 ASSI { 929} (( segid " " and resid 66 and name HB2 )) (( segid " " and resid 67 and name HN )) 2.900 1.000 1.000 peak 929 spectrum 3 weight .10000E+01 volume .17746E-02 ppm1 1.967 ppm2 7.497 CV 1 ASSI { 930} (( segid " " and resid 66 and name HB3 )) (( segid " " and resid 67 and name HN )) 2.600 .900 .900 peak 930 spectrum 3 weight .10000E+01 volume .30209E-02 ppm1 1.852 ppm2 7.497 CV 1 ASSI { 931} (( segid " " and resid 66 and name HG2 )) (( segid " " and resid 67 and name HN )) 3.200 1.300 1.300 peak 931 spectrum 3 weight .10000E+01 volume .82520E-03 ppm1 1.637 ppm2 7.496 CV 1 OR { 931} (( segid " " and resid 66 and name HG3 )) (( segid " " and resid 67 and name HN )) ASSI { 932} (( segid " " and resid 67 and name HA )) (( segid " " and resid 67 and name HN )) 2.700 .900 .900 peak 932 spectrum 3 weight .10000E+01 volume .23919E-02 ppm1 4.250 ppm2 7.499 CV 1 ASSI { 933} (( segid " " and resid 67 and name HB2 )) (( segid " " and resid 67 and name HN )) 2.600 .800 .800 peak 933 spectrum 3 weight .10000E+01 volume .31036E-02 ppm1 1.806 ppm2 7.497 CV 1 ASSI { 934} (( segid " " and resid 67 and name HB3 )) (( segid " " and resid 67 and name HN )) 2.900 1.000 1.000 peak 934 spectrum 3 weight .10000E+01 volume .17511E-02 ppm1 1.722 ppm2 7.496 CV 1 ASSI { 935} (( segid " " and resid 67 and name HG3 )) (( segid " " and resid 67 and name HN )) 3.200 1.300 1.300 peak 935 spectrum 3 weight .10000E+01 volume .92977E-03 ppm1 2.289 ppm2 7.497 CV 1 OR { 935} (( segid " " and resid 67 and name HG2 )) (( segid " " and resid 67 and name HN )) ASSI { 936} (( segid " " and resid 68 and name HN )) (( segid " " and resid 67 and name HN )) 2.900 1.000 1.000 peak 936 spectrum 3 weight .10000E+01 volume .16427E-02 ppm1 8.021 ppm2 7.496 CV 1 ASSI { 937} (( segid " " and resid 69 and name HN )) (( segid " " and resid 67 and name HN )) 3.000 1.100 1.100 peak 937 spectrum 3 weight .10000E+01 volume .13226E-02 ppm1 8.042 ppm2 7.496 CV 1 ASSI { 938} ( segid " " and resid 70 and name HB% ) (( segid " " and resid 67 and name HN )) 3.100 1.200 1.200 peak 938 spectrum 3 weight .10000E+01 volume .11664E-02 ppm1 1.416 ppm2 7.496 CV 1 ASSI { 939} ( segid " " and resid 24 and name HE% ) (( segid " " and resid 68 and name HN )) 3.100 1.200 1.200 peak 939 spectrum 3 weight .10000E+01 volume .10774E-02 ppm1 7.214 ppm2 8.020 CV 1 ASSI { 940} (( segid " " and resid 24 and name HZ )) (( segid " " and resid 68 and name HN )) 3.000 1.100 1.100 peak 940 spectrum 3 weight .10000E+01 volume .12735E-02 ppm1 7.171 ppm2 8.020 CV 1 ASSI { 941} (( segid " " and resid 64 and name HA )) (( segid " " and resid 68 and name HN )) 3.200 1.300 1.300 peak 941 spectrum 3 weight .10000E+01 volume .85652E-03 ppm1 4.066 ppm2 8.019 CV 1 ASSI { 942} (( segid " " and resid 65 and name HA )) (( segid " " and resid 68 and name HN )) 3.000 1.100 1.100 peak 942 spectrum 3 weight .10000E+01 volume .12518E-02 ppm1 3.639 ppm2 8.017 CV 1 ASSI { 943} (( segid " " and resid 66 and name HA )) (( segid " " and resid 68 and name HN )) 3.700 1.700 1.700 peak 943 spectrum 3 weight .10000E+01 volume .37584E-03 ppm1 3.931 ppm2 8.020 CV 1 ASSI { 944} (( segid " " and resid 67 and name HA )) (( segid " " and resid 68 and name HN )) 3.200 1.300 1.300 peak 944 spectrum 3 weight .10000E+01 volume .89478E-03 ppm1 4.250 ppm2 8.019 CV 1 ASSI { 945} (( segid " " and resid 67 and name HB2 )) (( segid " " and resid 68 and name HN )) 2.900 1.000 1.000 peak 945 spectrum 3 weight .10000E+01 volume .17618E-02 ppm1 1.808 ppm2 8.020 CV 1 ASSI { 946} (( segid " " and resid 67 and name HB3 )) (( segid " " and resid 68 and name HN )) 3.000 1.100 1.100 peak 946 spectrum 3 weight .10000E+01 volume .13817E-02 ppm1 1.722 ppm2 8.020 CV 1 ASSI { 947} (( segid " " and resid 67 and name HG2 )) (( segid " " and resid 68 and name HN )) 3.500 1.500 1.500 peak 947 spectrum 3 weight .10000E+01 volume .53999E-03 ppm1 2.290 ppm2 8.016 CV 1 OR { 947} (( segid " " and resid 67 and name HG3 )) (( segid " " and resid 68 and name HN )) ASSI { 948} (( segid " " and resid 68 and name HA )) (( segid " " and resid 68 and name HN )) 3.300 1.400 1.400 peak 948 spectrum 3 weight .10000E+01 volume .70917E-03 ppm1 4.087 ppm2 8.019 CV 1 ASSI { 949} (( segid " " and resid 68 and name HB2 )) (( segid " " and resid 68 and name HN )) 2.800 1.000 1.000 peak 949 spectrum 3 weight .10000E+01 volume .21743E-02 ppm1 1.874 ppm2 8.020 CV 1 ASSI { 950} (( segid " " and resid 68 and name HB3 )) (( segid " " and resid 68 and name HN )) 3.000 1.100 1.100 peak 950 spectrum 3 weight .10000E+01 volume .13664E-02 ppm1 1.169 ppm2 8.021 CV 1 ASSI { 951} (( segid " " and resid 68 and name HD3 )) (( segid " " and resid 68 and name HN )) 2.900 1.100 1.100 peak 951 spectrum 3 weight .10000E+01 volume .15343E-02 ppm1 2.810 ppm2 8.020 CV 1 OR { 951} (( segid " " and resid 68 and name HD2 )) (( segid " " and resid 68 and name HN )) ASSI { 952} (( segid " " and resid 68 and name HE )) (( segid " " and resid 68 and name HN )) 3.500 1.500 1.500 peak 952 spectrum 3 weight .10000E+01 volume .51170E-03 ppm1 5.845 ppm2 8.020 CV 1 ASSI { 953} (( segid " " and resid 68 and name HG2 )) (( segid " " and resid 68 and name HN )) 3.200 1.300 1.300 peak 953 spectrum 3 weight .10000E+01 volume .82393E-03 ppm1 1.418 ppm2 8.018 CV 1 ASSI { 954} (( segid " " and resid 68 and name HG3 )) (( segid " " and resid 68 and name HN )) 3.200 1.300 1.300 peak 954 spectrum 3 weight .10000E+01 volume .87109E-03 ppm1 .982 ppm2 8.020 CV 1 ASSI { 955} ( segid " " and resid 24 and name HE% ) (( segid " " and resid 69 and name HN )) 3.500 1.600 1.600 peak 955 spectrum 3 weight .10000E+01 volume .48849E-03 ppm1 7.215 ppm2 8.046 CV 1 ASSI { 956} (( segid " " and resid 24 and name HZ )) (( segid " " and resid 69 and name HN )) 3.500 1.500 1.500 peak 956 spectrum 3 weight .10000E+01 volume .51679E-03 ppm1 7.172 ppm2 8.046 CV 1 ASSI { 957} (( segid " " and resid 65 and name HA )) (( segid " " and resid 69 and name HN )) 3.300 1.400 1.400 peak 957 spectrum 3 weight .10000E+01 volume .71917E-03 ppm1 3.640 ppm2 8.044 CV 1 ASSI { 958} (( segid " " and resid 66 and name HA )) (( segid " " and resid 69 and name HN )) 3.100 1.200 1.200 peak 958 spectrum 3 weight .10000E+01 volume .11227E-02 ppm1 3.931 ppm2 8.044 CV 1 ASSI { 959} (( segid " " and resid 67 and name HA )) (( segid " " and resid 69 and name HN )) 3.700 1.800 1.800 peak 959 spectrum 3 weight .10000E+01 volume .34927E-03 ppm1 4.249 ppm2 8.044 CV 1 ASSI { 961} (( segid " " and resid 68 and name HA )) (( segid " " and resid 69 and name HN )) 3.300 1.400 1.400 peak 961 spectrum 3 weight .10000E+01 volume .71875E-03 ppm1 4.088 ppm2 8.044 CV 1 ASSI { 962} (( segid " " and resid 68 and name HB2 )) (( segid " " and resid 69 and name HN )) 2.900 1.100 1.100 peak 962 spectrum 3 weight .10000E+01 volume .16057E-02 ppm1 1.875 ppm2 8.042 CV 1 ASSI { 963} (( segid " " and resid 68 and name HB3 )) (( segid " " and resid 69 and name HN )) 3.100 1.200 1.200 peak 963 spectrum 3 weight .10000E+01 volume .11536E-02 ppm1 1.161 ppm2 8.042 CV 1 ASSI { 964} (( segid " " and resid 68 and name HD3 )) (( segid " " and resid 69 and name HN )) 3.200 1.300 1.300 peak 964 spectrum 3 weight .10000E+01 volume .83650E-03 ppm1 2.810 ppm2 8.046 CV 1 OR { 964} (( segid " " and resid 68 and name HD2 )) (( segid " " and resid 69 and name HN )) ASSI { 965} (( segid " " and resid 68 and name HG2 )) (( segid " " and resid 69 and name HN )) 3.300 1.400 1.400 peak 965 spectrum 3 weight .10000E+01 volume .74476E-03 ppm1 1.412 ppm2 8.044 CV 1 ASSI { 966} (( segid " " and resid 68 and name HG3 )) (( segid " " and resid 69 and name HN )) 3.200 1.200 1.200 peak 966 spectrum 3 weight .10000E+01 volume .97168E-03 ppm1 .985 ppm2 8.042 CV 1 ASSI { 967} (( segid " " and resid 68 and name HN )) (( segid " " and resid 69 and name HN )) 2.400 .700 .700 peak 967 spectrum 3 weight .10000E+01 volume .53749E-02 ppm1 8.017 ppm2 8.047 CV 1 ASSI { 968} (( segid " " and resid 69 and name HA )) (( segid " " and resid 69 and name HN )) 2.800 .900 .900 peak 968 spectrum 3 weight .10000E+01 volume .22179E-02 ppm1 3.811 ppm2 8.045 CV 1 ASSI { 969} (( segid " " and resid 69 and name HB2 )) (( segid " " and resid 69 and name HN )) 2.600 .900 .900 peak 969 spectrum 3 weight .10000E+01 volume .29109E-02 ppm1 2.013 ppm2 8.043 CV 1 ASSI { 970} (( segid " " and resid 69 and name HB3 )) (( segid " " and resid 69 and name HN )) 2.400 .700 .700 peak 970 spectrum 3 weight .10000E+01 volume .53201E-02 ppm1 1.944 ppm2 8.043 CV 1 ASSI { 971} (( segid " " and resid 69 and name HG3 )) (( segid " " and resid 69 and name HN )) 2.900 1.000 1.000 peak 971 spectrum 3 weight .10000E+01 volume .16399E-02 ppm1 2.320 ppm2 8.044 CV 1 OR { 971} (( segid " " and resid 69 and name HG2 )) (( segid " " and resid 69 and name HN )) ASSI { 974} (( segid " " and resid 71 and name HN )) (( segid " " and resid 69 and name HN )) 3.600 1.600 1.600 peak 974 spectrum 3 weight .10000E+01 volume .48333E-03 ppm1 8.305 ppm2 8.048 CV 1 ASSI { 975} (( segid " " and resid 66 and name HA )) (( segid " " and resid 70 and name HN )) 3.300 1.300 1.300 peak 975 spectrum 3 weight .10000E+01 volume .78401E-03 ppm1 3.931 ppm2 7.969 CV 1 ASSI { 976} (( segid " " and resid 67 and name HA )) (( segid " " and resid 70 and name HN )) 3.100 1.200 1.200 peak 976 spectrum 3 weight .10000E+01 volume .11986E-02 ppm1 4.253 ppm2 7.968 CV 1 ASSI { 977} (( segid " " and resid 68 and name HA )) (( segid " " and resid 70 and name HN )) 2.400 .700 .700 peak 977 spectrum 3 weight .10000E+01 volume .53351E-02 ppm1 4.088 ppm2 7.968 CV 1 ASSI { 978} (( segid " " and resid 68 and name HN )) (( segid " " and resid 70 and name HN )) 2.600 .900 .900 peak 978 spectrum 3 weight .10000E+01 volume .29713E-02 ppm1 8.017 ppm2 7.968 CV 1 ASSI { 979} (( segid " " and resid 69 and name HA )) (( segid " " and resid 70 and name HN )) 3.200 1.300 1.300 peak 979 spectrum 3 weight .10000E+01 volume .86489E-03 ppm1 3.810 ppm2 7.968 CV 1 ASSI { 980} (( segid " " and resid 69 and name HB2 )) (( segid " " and resid 70 and name HN )) 2.900 1.000 1.000 peak 980 spectrum 3 weight .10000E+01 volume .17059E-02 ppm1 2.013 ppm2 7.969 CV 1 ASSI { 981} (( segid " " and resid 69 and name HB3 )) (( segid " " and resid 70 and name HN )) 2.700 .900 .900 peak 981 spectrum 3 weight .10000E+01 volume .26439E-02 ppm1 1.943 ppm2 7.969 CV 1 ASSI { 982} (( segid " " and resid 69 and name HG2 )) (( segid " " and resid 70 and name HN )) 3.500 1.600 1.600 peak 982 spectrum 3 weight .10000E+01 volume .48600E-03 ppm1 2.322 ppm2 7.969 CV 1 OR { 982} (( segid " " and resid 69 and name HG3 )) (( segid " " and resid 70 and name HN )) ASSI { 983} (( segid " " and resid 69 and name HN )) (( segid " " and resid 70 and name HN )) 2.500 .800 .800 peak 983 spectrum 3 weight .10000E+01 volume .40705E-02 ppm1 8.044 ppm2 7.969 CV 1 ASSI { 984} (( segid " " and resid 70 and name HA )) (( segid " " and resid 70 and name HN )) 2.500 .800 .800 peak 984 spectrum 3 weight .10000E+01 volume .35717E-02 ppm1 4.100 ppm2 7.969 CV 1 ASSI { 985} ( segid " " and resid 70 and name HB% ) (( segid " " and resid 70 and name HN )) 2.200 .600 .600 peak 985 spectrum 3 weight .10000E+01 volume .89793E-02 ppm1 1.422 ppm2 7.969 CV 1 ASSI { 987} (( segid " " and resid 71 and name HN )) (( segid " " and resid 70 and name HN )) 2.700 .900 .900 peak 987 spectrum 3 weight .10000E+01 volume .25301E-02 ppm1 8.304 ppm2 7.968 CV 1 ASSI { 988} (( segid " " and resid 72 and name HN )) (( segid " " and resid 70 and name HN )) 3.200 1.300 1.300 peak 988 spectrum 3 weight .10000E+01 volume .85130E-03 ppm1 8.145 ppm2 7.968 CV 1 ASSI { 989} (( segid " " and resid 67 and name HA )) (( segid " " and resid 71 and name HN )) 3.700 1.700 1.700 peak 989 spectrum 3 weight .10000E+01 volume .37919E-03 ppm1 4.248 ppm2 8.300 CV 1 ASSI { 990} (( segid " " and resid 68 and name HA )) (( segid " " and resid 71 and name HN )) 3.200 1.300 1.300 peak 990 spectrum 3 weight .10000E+01 volume .87859E-03 ppm1 4.086 ppm2 8.302 CV 1 ASSI { 991} (( segid " " and resid 69 and name HA )) (( segid " " and resid 71 and name HN )) 3.800 1.800 1.800 peak 991 spectrum 3 weight .10000E+01 volume .33168E-03 ppm1 3.813 ppm2 8.299 CV 1 ASSI { 993} (( segid " " and resid 70 and name HA )) (( segid " " and resid 71 and name HN )) 3.000 1.100 1.100 peak 993 spectrum 3 weight .10000E+01 volume .12492E-02 ppm1 4.102 ppm2 8.302 CV 1 ASSI { 994} ( segid " " and resid 70 and name HB% ) (( segid " " and resid 71 and name HN )) 2.800 1.000 1.000 peak 994 spectrum 3 weight .10000E+01 volume .20499E-02 ppm1 1.420 ppm2 8.299 CV 1 ASSI { 996} (( segid " " and resid 71 and name HA )) (( segid " " and resid 71 and name HN )) 3.000 1.100 1.100 peak 996 spectrum 3 weight .10000E+01 volume .12777E-02 ppm1 3.478 ppm2 8.300 CV 1 ASSI { 997} (( segid " " and resid 71 and name HB )) (( segid " " and resid 71 and name HN )) 2.600 .800 .800 peak 997 spectrum 3 weight .10000E+01 volume .34940E-02 ppm1 1.737 ppm2 8.301 CV 1 ASSI { 998} ( segid " " and resid 71 and name HD1%) (( segid " " and resid 71 and name HN )) 2.700 .900 .900 peak 998 spectrum 3 weight .10000E+01 volume .27583E-02 ppm1 .433 ppm2 8.299 CV 1 ASSI { 999} ( segid " " and resid 71 and name HG2%) (( segid " " and resid 71 and name HN )) 3.100 1.200 1.200 peak 999 spectrum 3 weight .10000E+01 volume .99870E-03 ppm1 .583 ppm2 8.299 CV 1 ASSI { 1003} (( segid " " and resid 68 and name HA )) (( segid " " and resid 72 and name HN )) 3.400 1.400 1.400 peak 1003 spectrum 3 weight .10000E+01 volume .65007E-03 ppm1 4.088 ppm2 8.147 CV 1 ASSI { 1004} (( segid " " and resid 69 and name HA )) (( segid " " and resid 72 and name HN )) 3.200 1.300 1.300 peak 1004 spectrum 3 weight .10000E+01 volume .87424E-03 ppm1 3.812 ppm2 8.146 CV 1 ASSI { 1005} (( segid " " and resid 70 and name HA )) (( segid " " and resid 72 and name HN )) 3.100 1.200 1.200 peak 1005 spectrum 3 weight .10000E+01 volume .10812E-02 ppm1 4.105 ppm2 8.147 CV 1 ASSI { 1006} (( segid " " and resid 71 and name HA )) (( segid " " and resid 72 and name HN )) 3.600 1.600 1.600 peak 1006 spectrum 3 weight .10000E+01 volume .42361E-03 ppm1 3.478 ppm2 8.146 CV 1 ASSI { 1007} (( segid " " and resid 71 and name HB )) (( segid " " and resid 72 and name HN )) 2.800 1.000 1.000 peak 1007 spectrum 3 weight .10000E+01 volume .19634E-02 ppm1 1.737 ppm2 8.147 CV 1 ASSI { 1008} ( segid " " and resid 71 and name HD1%) (( segid " " and resid 72 and name HN )) 3.500 1.500 1.500 peak 1008 spectrum 3 weight .10000E+01 volume .53838E-03 ppm1 .433 ppm2 8.148 CV 1 ASSI { 1009} ( segid " " and resid 71 and name HG2%) (( segid " " and resid 72 and name HN )) 3.200 1.300 1.300 peak 1009 spectrum 3 weight .10000E+01 volume .96830E-03 ppm1 .583 ppm2 8.148 CV 1 ASSI { 1010} (( segid " " and resid 71 and name HN )) (( segid " " and resid 72 and name HN )) 2.800 .900 .900 peak 1010 spectrum 3 weight .10000E+01 volume .22350E-02 ppm1 8.300 ppm2 8.147 CV 1 ASSI { 1011} (( segid " " and resid 72 and name HA )) (( segid " " and resid 72 and name HN )) 2.900 1.100 1.100 peak 1011 spectrum 3 weight .10000E+01 volume .14738E-02 ppm1 4.143 ppm2 8.147 CV 1 ASSI { 1012} (( segid " " and resid 72 and name HB2 )) (( segid " " and resid 72 and name HN )) 2.600 .900 .900 peak 1012 spectrum 3 weight .10000E+01 volume .29750E-02 ppm1 2.008 ppm2 8.146 CV 1 ASSI { 1013} (( segid " " and resid 72 and name HB3 )) (( segid " " and resid 72 and name HN )) 2.900 1.100 1.100 peak 1013 spectrum 3 weight .10000E+01 volume .15066E-02 ppm1 1.922 ppm2 8.146 CV 1 ASSI { 1014} ( segid " " and resid 72 and name HD2%) (( segid " " and resid 72 and name HN )) 2.500 .800 .800 peak 1014 spectrum 3 weight .10000E+01 volume .35630E-02 ppm1 .966 ppm2 8.145 CV 1 OR { 1014} ( segid " " and resid 72 and name HD1%) (( segid " " and resid 72 and name HN )) ASSI { 1015} (( segid " " and resid 72 and name HG )) (( segid " " and resid 72 and name HN )) 2.700 .900 .900 peak 1015 spectrum 3 weight .10000E+01 volume .22683E-02 ppm1 1.587 ppm2 8.147 CV 1 ASSI { 1017} (( segid " " and resid 73 and name HN )) (( segid " " and resid 72 and name HN )) 2.800 1.000 1.000 peak 1017 spectrum 3 weight .10000E+01 volume .21955E-02 ppm1 8.329 ppm2 8.147 CV 1 ASSI { 1018} (( segid " " and resid 69 and name HA )) (( segid " " and resid 73 and name HN )) 3.200 1.300 1.300 peak 1018 spectrum 3 weight .10000E+01 volume .87350E-03 ppm1 3.811 ppm2 8.331 CV 1 ASSI { 1019} (( segid " " and resid 70 and name HA )) (( segid " " and resid 73 and name HN )) 2.800 1.000 1.000 peak 1019 spectrum 3 weight .10000E+01 volume .21116E-02 ppm1 4.101 ppm2 8.331 CV 1 ASSI { 1020} (( segid " " and resid 71 and name HN )) (( segid " " and resid 73 and name HN )) 2.000 .500 .500 peak 1020 spectrum 3 weight .10000E+01 volume .16886E-01 ppm1 8.304 ppm2 8.328 CV 1 ASSI { 1021} (( segid " " and resid 72 and name HA )) (( segid " " and resid 73 and name HN )) 2.900 1.100 1.100 peak 1021 spectrum 3 weight .10000E+01 volume .15514E-02 ppm1 4.143 ppm2 8.331 CV 1 ASSI { 1022} (( segid " " and resid 72 and name HB2 )) (( segid " " and resid 73 and name HN )) 2.800 1.000 1.000 peak 1022 spectrum 3 weight .10000E+01 volume .21111E-02 ppm1 2.009 ppm2 8.331 CV 1 ASSI { 1023} (( segid " " and resid 72 and name HB3 )) (( segid " " and resid 73 and name HN )) 2.900 1.000 1.000 peak 1023 spectrum 3 weight .10000E+01 volume .16747E-02 ppm1 1.921 ppm2 8.331 CV 1 ASSI { 1024} ( segid " " and resid 72 and name HD2%) (( segid " " and resid 73 and name HN )) 2.900 1.000 1.000 peak 1024 spectrum 3 weight .10000E+01 volume .16884E-02 ppm1 .967 ppm2 8.330 CV 1 OR { 1024} ( segid " " and resid 72 and name HD1%) (( segid " " and resid 73 and name HN )) ASSI { 1026} (( segid " " and resid 73 and name HA )) (( segid " " and resid 73 and name HN )) 2.400 .700 .700 peak 1026 spectrum 3 weight .10000E+01 volume .45168E-02 ppm1 4.215 ppm2 8.332 CV 1 ASSI { 1027} ( segid " " and resid 73 and name HB% ) (( segid " " and resid 73 and name HN )) 2.100 .600 .600 peak 1027 spectrum 3 weight .10000E+01 volume .11339E-01 ppm1 1.597 ppm2 8.332 CV 1 ASSI { 1029} (( segid " " and resid 74 and name HN )) (( segid " " and resid 73 and name HN )) 2.700 .900 .900 peak 1029 spectrum 3 weight .10000E+01 volume .22595E-02 ppm1 7.808 ppm2 8.331 CV 1 ASSI { 1030} ( segid " " and resid 17 and name HD% ) (( segid " " and resid 74 and name HN )) 3.500 1.600 1.600 peak 1030 spectrum 3 weight .10000E+01 volume .48686E-03 ppm1 7.175 ppm2 7.803 CV 1 ASSI { 1031} (( segid " " and resid 70 and name HA )) (( segid " " and resid 74 and name HN )) 3.600 1.600 1.600 peak 1031 spectrum 3 weight .10000E+01 volume .44811E-03 ppm1 4.100 ppm2 7.808 CV 1 ASSI { 1032} (( segid " " and resid 71 and name HA )) (( segid " " and resid 74 and name HN )) 3.800 1.800 1.800 peak 1032 spectrum 3 weight .10000E+01 volume .34127E-03 ppm1 3.470 ppm2 7.808 CV 1 ASSI { 1033} (( segid " " and resid 72 and name HA )) (( segid " " and resid 74 and name HN )) 3.600 1.600 1.600 peak 1033 spectrum 3 weight .10000E+01 volume .46584E-03 ppm1 4.142 ppm2 7.808 CV 1 ASSI { 1034} (( segid " " and resid 72 and name HN )) (( segid " " and resid 74 and name HN )) 3.600 1.600 1.600 peak 1034 spectrum 3 weight .10000E+01 volume .45327E-03 ppm1 8.148 ppm2 7.808 CV 1 ASSI { 1035} (( segid " " and resid 73 and name HA )) (( segid " " and resid 74 and name HN )) 3.200 1.300 1.300 peak 1035 spectrum 3 weight .10000E+01 volume .96107E-03 ppm1 4.216 ppm2 7.808 CV 1 ASSI { 1036} ( segid " " and resid 73 and name HB% ) (( segid " " and resid 74 and name HN )) 3.000 1.100 1.100 peak 1036 spectrum 3 weight .10000E+01 volume .14291E-02 ppm1 1.597 ppm2 7.808 CV 1 ASSI { 1038} (( segid " " and resid 74 and name HA )) (( segid " " and resid 74 and name HN )) 3.000 1.100 1.100 peak 1038 spectrum 3 weight .10000E+01 volume .14211E-02 ppm1 3.890 ppm2 7.808 CV 1 ASSI { 1039} (( segid " " and resid 74 and name HB )) (( segid " " and resid 74 and name HN )) 3.000 1.200 1.200 peak 1039 spectrum 3 weight .10000E+01 volume .12397E-02 ppm1 2.266 ppm2 7.808 CV 1 ASSI { 1040} ( segid " " and resid 74 and name HD1%) (( segid " " and resid 74 and name HN )) 3.100 1.200 1.200 peak 1040 spectrum 3 weight .10000E+01 volume .10735E-02 ppm1 1.087 ppm2 7.808 CV 1 ASSI { 1041} (( segid " " and resid 74 and name HG12)) (( segid " " and resid 74 and name HN )) 2.900 1.100 1.100 peak 1041 spectrum 3 weight .10000E+01 volume .16290E-02 ppm1 2.130 ppm2 7.808 CV 1 ASSI { 1042} (( segid " " and resid 74 and name HG13)) (( segid " " and resid 74 and name HN )) 3.300 1.400 1.400 peak 1042 spectrum 3 weight .10000E+01 volume .72701E-03 ppm1 1.991 ppm2 7.808 CV 1 ASSI { 1043} ( segid " " and resid 74 and name HG2%) (( segid " " and resid 74 and name HN )) 3.000 1.100 1.100 peak 1043 spectrum 3 weight .10000E+01 volume .13553E-02 ppm1 1.212 ppm2 7.808 CV 1 ASSI { 1046} (( segid " " and resid 76 and name HN )) (( segid " " and resid 74 and name HN )) 3.200 1.300 1.300 peak 1046 spectrum 3 weight .10000E+01 volume .86781E-03 ppm1 8.277 ppm2 7.808 CV 1 ASSI { 1047} ( segid " " and resid 17 and name HD% ) (( segid " " and resid 75 and name HN )) 3.100 1.200 1.200 peak 1047 spectrum 3 weight .10000E+01 volume .10210E-02 ppm1 7.174 ppm2 7.428 CV 1 ASSI { 1048} ( segid " " and resid 17 and name HE% ) (( segid " " and resid 75 and name HN )) 3.200 1.300 1.300 peak 1048 spectrum 3 weight .10000E+01 volume .85562E-03 ppm1 6.737 ppm2 7.428 CV 1 ASSI { 1049} (( segid " " and resid 71 and name HA )) (( segid " " and resid 75 and name HN )) 3.600 1.600 1.600 peak 1049 spectrum 3 weight .10000E+01 volume .43526E-03 ppm1 3.470 ppm2 7.425 CV 1 ASSI { 1050} (( segid " " and resid 72 and name HA )) (( segid " " and resid 75 and name HN )) 3.000 1.100 1.100 peak 1050 spectrum 3 weight .10000E+01 volume .14132E-02 ppm1 4.143 ppm2 7.428 CV 1 ASSI { 1051} ( segid " " and resid 72 and name HD1%) (( segid " " and resid 75 and name HN )) 3.200 1.300 1.300 peak 1051 spectrum 3 weight .10000E+01 volume .96516E-03 ppm1 .962 ppm2 7.428 CV 1 OR { 1051} ( segid " " and resid 72 and name HD2%) (( segid " " and resid 75 and name HN )) ASSI { 1052} (( segid " " and resid 73 and name HA )) (( segid " " and resid 75 and name HN )) 3.500 1.500 1.500 peak 1052 spectrum 3 weight .10000E+01 volume .55082E-03 ppm1 4.212 ppm2 7.427 CV 1 ASSI { 1053} (( segid " " and resid 73 and name HN )) (( segid " " and resid 75 and name HN )) 2.900 1.100 1.100 peak 1053 spectrum 3 weight .10000E+01 volume .14801E-02 ppm1 8.329 ppm2 7.426 CV 1 ASSI { 1054} (( segid " " and resid 74 and name HA )) (( segid " " and resid 75 and name HN )) 3.300 1.300 1.300 peak 1054 spectrum 3 weight .10000E+01 volume .80069E-03 ppm1 3.888 ppm2 7.427 CV 1 ASSI { 1055} (( segid " " and resid 74 and name HB )) (( segid " " and resid 75 and name HN )) 3.100 1.200 1.200 peak 1055 spectrum 3 weight .10000E+01 volume .11633E-02 ppm1 2.267 ppm2 7.429 CV 1 ASSI { 1056} ( segid " " and resid 74 and name HG2%) (( segid " " and resid 75 and name HN )) 3.100 1.200 1.200 peak 1056 spectrum 3 weight .10000E+01 volume .10430E-02 ppm1 1.207 ppm2 7.429 CV 1 ASSI { 1057} (( segid " " and resid 74 and name HN )) (( segid " " and resid 75 and name HN )) 3.000 1.100 1.100 peak 1057 spectrum 3 weight .10000E+01 volume .14423E-02 ppm1 7.805 ppm2 7.428 CV 1 ASSI { 1058} (( segid " " and resid 75 and name HA )) (( segid " " and resid 75 and name HN )) 2.700 .900 .900 peak 1058 spectrum 3 weight .10000E+01 volume .26468E-02 ppm1 4.042 ppm2 7.427 CV 1 ASSI { 1059} (( segid " " and resid 75 and name HB2 )) (( segid " " and resid 75 and name HN )) 2.700 .900 .900 peak 1059 spectrum 3 weight .10000E+01 volume .23816E-02 ppm1 3.384 ppm2 7.428 CV 1 ASSI { 1060} (( segid " " and resid 75 and name HB3 )) (( segid " " and resid 75 and name HN )) 2.800 1.000 1.000 peak 1060 spectrum 3 weight .10000E+01 volume .18275E-02 ppm1 3.091 ppm2 7.427 CV 1 ASSI { 1063} (( segid " " and resid 72 and name HA )) (( segid " " and resid 76 and name HN )) 3.200 1.300 1.300 peak 1063 spectrum 3 weight .10000E+01 volume .92067E-03 ppm1 4.145 ppm2 8.279 CV 1 ASSI { 1064} ( segid " " and resid 72 and name HD1%) (( segid " " and resid 76 and name HN )) 3.400 1.400 1.400 peak 1064 spectrum 3 weight .10000E+01 volume .68059E-03 ppm1 .961 ppm2 8.278 CV 1 OR { 1064} ( segid " " and resid 72 and name HD2%) (( segid " " and resid 76 and name HN )) ASSI { 1065} (( segid " " and resid 73 and name HA )) (( segid " " and resid 76 and name HN )) 3.000 1.100 1.100 peak 1065 spectrum 3 weight .10000E+01 volume .13442E-02 ppm1 4.209 ppm2 8.279 CV 1 ASSI { 1066} (( segid " " and resid 74 and name HA )) (( segid " " and resid 76 and name HN )) 3.300 1.400 1.400 peak 1066 spectrum 3 weight .10000E+01 volume .76066E-03 ppm1 3.892 ppm2 8.279 CV 1 ASSI { 1068} (( segid " " and resid 75 and name HA )) (( segid " " and resid 76 and name HN )) 2.500 .800 .800 peak 1068 spectrum 3 weight .10000E+01 volume .40929E-02 ppm1 4.042 ppm2 8.280 CV 1 ASSI { 1069} (( segid " " and resid 75 and name HB2 )) (( segid " " and resid 76 and name HN )) 2.900 1.100 1.100 peak 1069 spectrum 3 weight .10000E+01 volume .14803E-02 ppm1 3.384 ppm2 8.278 CV 1 ASSI { 1070} (( segid " " and resid 75 and name HB3 )) (( segid " " and resid 76 and name HN )) 3.000 1.100 1.100 peak 1070 spectrum 3 weight .10000E+01 volume .12830E-02 ppm1 3.095 ppm2 8.278 CV 1 ASSI { 1071} (( segid " " and resid 75 and name HN )) (( segid " " and resid 76 and name HN )) 2.900 1.000 1.000 peak 1071 spectrum 3 weight .10000E+01 volume .16449E-02 ppm1 7.431 ppm2 8.282 CV 1 ASSI { 1072} (( segid " " and resid 76 and name HA )) (( segid " " and resid 76 and name HN )) 2.500 .800 .800 peak 1072 spectrum 3 weight .10000E+01 volume .37117E-02 ppm1 4.022 ppm2 8.281 CV 1 ASSI { 1073} (( segid " " and resid 76 and name HB2 )) (( segid " " and resid 76 and name HN )) 2.400 .700 .700 peak 1073 spectrum 3 weight .10000E+01 volume .53699E-02 ppm1 2.013 ppm2 8.280 CV 1 OR { 1073} (( segid " " and resid 76 and name HB3 )) (( segid " " and resid 76 and name HN )) ASSI { 1074} (( segid " " and resid 76 and name HD3 )) (( segid " " and resid 76 and name HN )) 2.900 1.000 1.000 peak 1074 spectrum 3 weight .10000E+01 volume .17293E-02 ppm1 1.730 ppm2 8.281 CV 1 OR { 1074} (( segid " " and resid 76 and name HD2 )) (( segid " " and resid 76 and name HN )) ASSI { 1075} (( segid " " and resid 76 and name HG2 )) (( segid " " and resid 76 and name HN )) 2.900 1.000 1.000 peak 1075 spectrum 3 weight .10000E+01 volume .16917E-02 ppm1 1.587 ppm2 8.281 CV 1 OR { 1075} (( segid " " and resid 76 and name HG3 )) (( segid " " and resid 76 and name HN )) ASSI { 1077} (( segid " " and resid 77 and name HN )) (( segid " " and resid 76 and name HN )) 2.700 .900 .900 peak 1077 spectrum 3 weight .10000E+01 volume .27505E-02 ppm1 8.143 ppm2 8.280 CV 1 ASSI { 1079} (( segid " " and resid 73 and name HA )) (( segid " " and resid 77 and name HN )) 3.500 1.600 1.600 peak 1079 spectrum 3 weight .10000E+01 volume .48818E-03 ppm1 4.209 ppm2 8.141 CV 1 ASSI { 1080} (( segid " " and resid 74 and name HA )) (( segid " " and resid 77 and name HN )) 3.100 1.200 1.200 peak 1080 spectrum 3 weight .10000E+01 volume .11331E-02 ppm1 3.889 ppm2 8.147 CV 1 ASSI { 1081} (( segid " " and resid 75 and name HA )) (( segid " " and resid 77 and name HN )) 2.900 1.100 1.100 peak 1081 spectrum 3 weight .10000E+01 volume .15999E-02 ppm1 4.041 ppm2 8.147 CV 1 ASSI { 1082} (( segid " " and resid 75 and name HN )) (( segid " " and resid 77 and name HN )) 3.700 1.700 1.700 peak 1082 spectrum 3 weight .10000E+01 volume .37424E-03 ppm1 7.431 ppm2 8.147 CV 1 ASSI { 1083} (( segid " " and resid 76 and name HA )) (( segid " " and resid 77 and name HN )) 3.000 1.100 1.100 peak 1083 spectrum 3 weight .10000E+01 volume .13760E-02 ppm1 4.023 ppm2 8.147 CV 1 ASSI { 1084} (( segid " " and resid 76 and name HB2 )) (( segid " " and resid 77 and name HN )) 2.600 .800 .800 peak 1084 spectrum 3 weight .10000E+01 volume .32850E-02 ppm1 2.014 ppm2 8.147 CV 1 OR { 1084} (( segid " " and resid 76 and name HB3 )) (( segid " " and resid 77 and name HN )) ASSI { 1085} (( segid " " and resid 76 and name HD3 )) (( segid " " and resid 77 and name HN )) 3.300 1.400 1.400 peak 1085 spectrum 3 weight .10000E+01 volume .72850E-03 ppm1 1.730 ppm2 8.146 CV 1 OR { 1085} (( segid " " and resid 76 and name HD2 )) (( segid " " and resid 77 and name HN )) ASSI { 1086} (( segid " " and resid 76 and name HG2 )) (( segid " " and resid 77 and name HN )) 3.300 1.400 1.400 peak 1086 spectrum 3 weight .10000E+01 volume .72200E-03 ppm1 1.587 ppm2 8.146 CV 1 OR { 1086} (( segid " " and resid 76 and name HG3 )) (( segid " " and resid 77 and name HN )) ASSI { 1088} (( segid " " and resid 77 and name HA )) (( segid " " and resid 77 and name HN )) 2.500 .800 .800 peak 1088 spectrum 3 weight .10000E+01 volume .38033E-02 ppm1 4.386 ppm2 8.147 CV 1 ASSI { 1089} (( segid " " and resid 77 and name HB2 )) (( segid " " and resid 77 and name HN )) 2.600 .800 .800 peak 1089 spectrum 3 weight .10000E+01 volume .30851E-02 ppm1 2.258 ppm2 8.147 CV 1 ASSI { 1090} (( segid " " and resid 77 and name HB3 )) (( segid " " and resid 77 and name HN )) 2.500 .800 .800 peak 1090 spectrum 3 weight .10000E+01 volume .42051E-02 ppm1 2.148 ppm2 8.147 CV 1 ASSI { 1091} (( segid " " and resid 77 and name HG3 )) (( segid " " and resid 77 and name HN )) 3.000 1.100 1.100 peak 1091 spectrum 3 weight .10000E+01 volume .14269E-02 ppm1 2.407 ppm2 8.147 CV 1 OR { 1091} (( segid " " and resid 77 and name HG2 )) (( segid " " and resid 77 and name HN )) ASSI { 1093} (( segid " " and resid 78 and name HN )) (( segid " " and resid 77 and name HN )) 2.700 .900 .900 peak 1093 spectrum 3 weight .10000E+01 volume .27227E-02 ppm1 7.787 ppm2 8.146 CV 1 ASSI { 1094} (( segid " " and resid 79 and name HN )) (( segid " " and resid 77 and name HN )) 3.400 1.500 1.500 peak 1094 spectrum 3 weight .10000E+01 volume .58049E-03 ppm1 7.616 ppm2 8.146 CV 1 ASSI { 1095} (( segid " " and resid 13 and name HG )) (( segid " " and resid 78 and name HN )) 3.000 1.100 1.100 peak 1095 spectrum 3 weight .10000E+01 volume .13177E-02 ppm1 2.015 ppm2 7.788 CV 1 ASSI { 1096} (( segid " " and resid 74 and name HA )) (( segid " " and resid 78 and name HN )) 2.800 1.000 1.000 peak 1096 spectrum 3 weight .10000E+01 volume .18757E-02 ppm1 3.888 ppm2 7.787 CV 1 ASSI { 1097} (( segid " " and resid 75 and name HA )) (( segid " " and resid 78 and name HN )) 3.000 1.100 1.100 peak 1097 spectrum 3 weight .10000E+01 volume .14201E-02 ppm1 4.041 ppm2 7.789 CV 1 ASSI { 1098} (( segid " " and resid 76 and name HA )) (( segid " " and resid 78 and name HN )) 3.000 1.100 1.100 peak 1098 spectrum 3 weight .10000E+01 volume .13027E-02 ppm1 4.025 ppm2 7.789 CV 1 ASSI { 1099} (( segid " " and resid 76 and name HN )) (( segid " " and resid 78 and name HN )) 3.000 1.200 1.200 peak 1099 spectrum 3 weight .10000E+01 volume .12288E-02 ppm1 8.282 ppm2 7.783 CV 1 ASSI { 1100} (( segid " " and resid 77 and name HA )) (( segid " " and resid 78 and name HN )) 3.200 1.200 1.200 peak 1100 spectrum 3 weight .10000E+01 volume .98450E-03 ppm1 4.387 ppm2 7.787 CV 1 ASSI { 1101} (( segid " " and resid 77 and name HB2 )) (( segid " " and resid 78 and name HN )) 2.900 1.000 1.000 peak 1101 spectrum 3 weight .10000E+01 volume .17402E-02 ppm1 2.258 ppm2 7.788 CV 1 ASSI { 1102} (( segid " " and resid 77 and name HB3 )) (( segid " " and resid 78 and name HN )) 2.600 .900 .900 peak 1102 spectrum 3 weight .10000E+01 volume .28201E-02 ppm1 2.148 ppm2 7.788 CV 1 ASSI { 1103} (( segid " " and resid 77 and name HG3 )) (( segid " " and resid 78 and name HN )) 3.200 1.300 1.300 peak 1103 spectrum 3 weight .10000E+01 volume .93287E-03 ppm1 2.409 ppm2 7.788 CV 1 OR { 1103} (( segid " " and resid 77 and name HG2 )) (( segid " " and resid 78 and name HN )) ASSI { 1105} (( segid " " and resid 78 and name HA )) (( segid " " and resid 78 and name HN )) 2.700 .900 .900 peak 1105 spectrum 3 weight .10000E+01 volume .24932E-02 ppm1 3.836 ppm2 7.787 CV 1 ASSI { 1106} ( segid " " and resid 78 and name HB% ) (( segid " " and resid 78 and name HN )) 2.300 .700 .700 peak 1106 spectrum 3 weight .10000E+01 volume .61531E-02 ppm1 1.324 ppm2 7.789 CV 1 ASSI { 1108} (( segid " " and resid 79 and name HN )) (( segid " " and resid 78 and name HN )) 2.800 1.000 1.000 peak 1108 spectrum 3 weight .10000E+01 volume .18238E-02 ppm1 7.620 ppm2 7.785 CV 1 ASSI { 1109} (( segid " " and resid 80 and name HN )) (( segid " " and resid 78 and name HN )) 3.400 1.400 1.400 peak 1109 spectrum 3 weight .10000E+01 volume .68448E-03 ppm1 8.353 ppm2 7.783 CV 1 ASSI { 1110} (( segid " " and resid 75 and name HA )) (( segid " " and resid 79 and name HN )) 2.800 1.000 1.000 peak 1110 spectrum 3 weight .10000E+01 volume .18780E-02 ppm1 4.042 ppm2 7.616 CV 1 ASSI { 1111} (( segid " " and resid 76 and name HA )) (( segid " " and resid 79 and name HN )) 2.700 .900 .900 peak 1111 spectrum 3 weight .10000E+01 volume .23267E-02 ppm1 4.019 ppm2 7.616 CV 1 ASSI { 1112} (( segid " " and resid 77 and name HA )) (( segid " " and resid 79 and name HN )) 3.500 1.500 1.500 peak 1112 spectrum 3 weight .10000E+01 volume .56107E-03 ppm1 4.382 ppm2 7.612 CV 1 ASSI { 1114} (( segid " " and resid 78 and name HA )) (( segid " " and resid 79 and name HN )) 3.300 1.300 1.300 peak 1114 spectrum 3 weight .10000E+01 volume .78066E-03 ppm1 3.836 ppm2 7.616 CV 1 ASSI { 1115} ( segid " " and resid 78 and name HB% ) (( segid " " and resid 79 and name HN )) 2.600 .800 .800 peak 1115 spectrum 3 weight .10000E+01 volume .30859E-02 ppm1 1.325 ppm2 7.614 CV 1 ASSI { 1117} (( segid " " and resid 79 and name HA )) (( segid " " and resid 79 and name HN )) 2.500 .800 .800 peak 1117 spectrum 3 weight .10000E+01 volume .39919E-02 ppm1 3.903 ppm2 7.616 CV 1 ASSI { 1118} (( segid " " and resid 79 and name HB2 )) (( segid " " and resid 79 and name HN )) 2.300 .700 .700 peak 1118 spectrum 3 weight .10000E+01 volume .65537E-02 ppm1 2.163 ppm2 7.616 CV 1 ASSI { 1119} (( segid " " and resid 79 and name HB3 )) (( segid " " and resid 79 and name HN )) 2.300 .700 .700 peak 1119 spectrum 3 weight .10000E+01 volume .60313E-02 ppm1 2.103 ppm2 7.616 CV 1 ASSI { 1120} (( segid " " and resid 79 and name HG3 )) (( segid " " and resid 79 and name HN )) 2.700 .900 .900 peak 1120 spectrum 3 weight .10000E+01 volume .26026E-02 ppm1 2.291 ppm2 7.616 CV 1 OR { 1120} (( segid " " and resid 79 and name HG2 )) (( segid " " and resid 79 and name HN )) ASSI { 1123} (( segid " " and resid 81 and name HN )) (( segid " " and resid 79 and name HN )) 2.900 1.000 1.000 peak 1123 spectrum 3 weight .10000E+01 volume .16594E-02 ppm1 8.302 ppm2 7.616 CV 1 ASSI { 1124} (( segid " " and resid 75 and name HA )) (( segid " " and resid 79 and name HE21)) 3.600 1.600 1.600 peak 1124 spectrum 3 weight .10000E+01 volume .48250E-03 ppm1 4.039 ppm2 7.456 CV 1 ASSI { 1125} (( segid " " and resid 79 and name HA )) (( segid " " and resid 79 and name HE21)) 3.500 1.600 1.600 peak 1125 spectrum 3 weight .10000E+01 volume .50601E-03 ppm1 3.902 ppm2 7.456 CV 1 ASSI { 1126} (( segid " " and resid 79 and name HB2 )) (( segid " " and resid 79 and name HE21)) 2.700 .900 .900 peak 1126 spectrum 3 weight .10000E+01 volume .24890E-02 ppm1 2.165 ppm2 7.455 CV 1 ASSI { 1127} (( segid " " and resid 79 and name HB2 )) (( segid " " and resid 79 and name HE22)) 3.000 1.100 1.100 peak 1127 spectrum 3 weight .10000E+01 volume .14190E-02 ppm1 2.167 ppm2 6.853 CV 1 ASSI { 1128} (( segid " " and resid 79 and name HB3 )) (( segid " " and resid 79 and name HE21)) 3.200 1.300 1.300 peak 1128 spectrum 3 weight .10000E+01 volume .87523E-03 ppm1 2.105 ppm2 7.455 CV 1 ASSI { 1129} (( segid " " and resid 79 and name HB3 )) (( segid " " and resid 79 and name HE22)) 3.300 1.400 1.400 peak 1129 spectrum 3 weight .10000E+01 volume .72980E-03 ppm1 2.104 ppm2 6.853 CV 1 ASSI { 1134} (( segid " " and resid 79 and name HG3 )) (( segid " " and resid 79 and name HE21)) 2.800 1.000 1.000 peak 1134 spectrum 3 weight .10000E+01 volume .18132E-02 ppm1 2.291 ppm2 7.456 CV 1 OR { 1134} (( segid " " and resid 79 and name HG2 )) (( segid " " and resid 79 and name HE21)) ASSI { 1135} (( segid " " and resid 79 and name HG3 )) (( segid " " and resid 79 and name HE22)) 3.100 1.200 1.200 peak 1135 spectrum 3 weight .10000E+01 volume .11227E-02 ppm1 2.293 ppm2 6.852 CV 1 OR { 1135} (( segid " " and resid 79 and name HG2 )) (( segid " " and resid 79 and name HE22)) ASSI { 1136} ( segid " " and resid 82 and name HB% ) (( segid " " and resid 79 and name HE21)) 3.600 1.600 1.600 peak 1136 spectrum 3 weight .10000E+01 volume .42373E-03 ppm1 1.550 ppm2 7.456 CV 1 ASSI { 1137} ( segid " " and resid 82 and name HB% ) (( segid " " and resid 79 and name HE22)) 3.600 1.600 1.600 peak 1137 spectrum 3 weight .10000E+01 volume .43658E-03 ppm1 1.550 ppm2 6.853 CV 1 ASSI { 1138} (( segid " " and resid 83 and name HG2 )) (( segid " " and resid 79 and name HE21)) 3.500 1.500 1.500 peak 1138 spectrum 3 weight .10000E+01 volume .56211E-03 ppm1 2.451 ppm2 7.455 CV 1 ASSI { 1139} ( segid " " and resid 89 and name HD1%) (( segid " " and resid 79 and name HE21)) 3.100 1.200 1.200 peak 1139 spectrum 3 weight .10000E+01 volume .10245E-02 ppm1 .918 ppm2 7.456 CV 1 OR { 1139} ( segid " " and resid 89 and name HD2%) (( segid " " and resid 79 and name HE21)) ASSI { 1140} ( segid " " and resid 89 and name HD1%) (( segid " " and resid 79 and name HE22)) 3.200 1.300 1.300 peak 1140 spectrum 3 weight .10000E+01 volume .87233E-03 ppm1 .918 ppm2 6.851 CV 1 OR { 1140} ( segid " " and resid 89 and name HD2%) (( segid " " and resid 79 and name HE22)) ASSI { 1141} (( segid " " and resid 89 and name HG )) (( segid " " and resid 79 and name HE21)) 3.700 1.700 1.700 peak 1141 spectrum 3 weight .10000E+01 volume .37282E-03 ppm1 1.691 ppm2 7.456 CV 1 ASSI { 1142} (( segid " " and resid 76 and name HA )) (( segid " " and resid 80 and name HN )) 3.200 1.300 1.300 peak 1142 spectrum 3 weight .10000E+01 volume .85783E-03 ppm1 4.023 ppm2 8.355 CV 1 ASSI { 1143} (( segid " " and resid 77 and name HA )) (( segid " " and resid 80 and name HN )) 2.700 .900 .900 peak 1143 spectrum 3 weight .10000E+01 volume .25735E-02 ppm1 4.387 ppm2 8.356 CV 1 ASSI { 1144} (( segid " " and resid 78 and name HA )) (( segid " " and resid 80 and name HN )) 3.500 1.600 1.600 peak 1144 spectrum 3 weight .10000E+01 volume .50703E-03 ppm1 3.836 ppm2 8.354 CV 1 ASSI { 1146} (( segid " " and resid 79 and name HA )) (( segid " " and resid 80 and name HN )) 2.900 1.100 1.100 peak 1146 spectrum 3 weight .10000E+01 volume .15199E-02 ppm1 3.903 ppm2 8.354 CV 1 ASSI { 1147} (( segid " " and resid 79 and name HB2 )) (( segid " " and resid 80 and name HN )) 2.700 .900 .900 peak 1147 spectrum 3 weight .10000E+01 volume .26260E-02 ppm1 2.164 ppm2 8.355 CV 1 ASSI { 1148} (( segid " " and resid 79 and name HB3 )) (( segid " " and resid 80 and name HN )) 2.400 .700 .700 peak 1148 spectrum 3 weight .10000E+01 volume .51975E-02 ppm1 2.102 ppm2 8.355 CV 1 ASSI { 1149} (( segid " " and resid 79 and name HG3 )) (( segid " " and resid 80 and name HN )) 3.000 1.100 1.100 peak 1149 spectrum 3 weight .10000E+01 volume .14539E-02 ppm1 2.291 ppm2 8.355 CV 1 OR { 1149} (( segid " " and resid 79 and name HG2 )) (( segid " " and resid 80 and name HN )) ASSI { 1150} (( segid " " and resid 79 and name HN )) (( segid " " and resid 80 and name HN )) 2.600 .800 .800 peak 1150 spectrum 3 weight .10000E+01 volume .34565E-02 ppm1 7.615 ppm2 8.354 CV 1 ASSI { 1151} (( segid " " and resid 80 and name HA )) (( segid " " and resid 80 and name HN )) 2.500 .800 .800 peak 1151 spectrum 3 weight .10000E+01 volume .38006E-02 ppm1 4.087 ppm2 8.355 CV 1 ASSI { 1152} (( segid " " and resid 80 and name HB2 )) (( segid " " and resid 80 and name HN )) 2.400 .700 .700 peak 1152 spectrum 3 weight .10000E+01 volume .56654E-02 ppm1 2.058 ppm2 8.355 CV 1 ASSI { 1153} (( segid " " and resid 80 and name HB3 )) (( segid " " and resid 80 and name HN )) 2.400 .700 .700 peak 1153 spectrum 3 weight .10000E+01 volume .44972E-02 ppm1 1.967 ppm2 8.355 CV 1 ASSI { 1154} (( segid " " and resid 80 and name HG2 )) (( segid " " and resid 80 and name HN )) 2.800 1.000 1.000 peak 1154 spectrum 3 weight .10000E+01 volume .20091E-02 ppm1 1.736 ppm2 8.355 CV 1 ASSI { 1155} (( segid " " and resid 80 and name HG3 )) (( segid " " and resid 80 and name HN )) 2.800 1.000 1.000 peak 1155 spectrum 3 weight .10000E+01 volume .18123E-02 ppm1 1.552 ppm2 8.355 CV 1 ASSI { 1157} ( segid " " and resid 81 and name HD1%) (( segid " " and resid 80 and name HN )) 3.500 1.600 1.600 peak 1157 spectrum 3 weight .10000E+01 volume .50053E-03 ppm1 .814 ppm2 8.356 CV 1 ASSI { 1158} ( segid " " and resid 81 and name HG2%) (( segid " " and resid 80 and name HN )) 3.600 1.600 1.600 peak 1158 spectrum 3 weight .10000E+01 volume .47266E-03 ppm1 .996 ppm2 8.357 CV 1 ASSI { 1160} (( segid " " and resid 77 and name HA )) (( segid " " and resid 81 and name HN )) 3.500 1.500 1.500 peak 1160 spectrum 3 weight .10000E+01 volume .52169E-03 ppm1 4.382 ppm2 8.302 CV 1 ASSI { 1161} (( segid " " and resid 78 and name HA )) (( segid " " and resid 81 and name HN )) 3.700 1.700 1.700 peak 1161 spectrum 3 weight .10000E+01 volume .40937E-03 ppm1 3.836 ppm2 8.302 CV 1 ASSI { 1162} (( segid " " and resid 79 and name HA )) (( segid " " and resid 81 and name HN )) 3.400 1.400 1.400 peak 1162 spectrum 3 weight .10000E+01 volume .63488E-03 ppm1 3.905 ppm2 8.300 CV 1 ASSI { 1163} (( segid " " and resid 80 and name HA )) (( segid " " and resid 81 and name HN )) 3.300 1.400 1.400 peak 1163 spectrum 3 weight .10000E+01 volume .74278E-03 ppm1 4.088 ppm2 8.302 CV 1 ASSI { 1164} (( segid " " and resid 80 and name HB2 )) (( segid " " and resid 81 and name HN )) 2.900 1.000 1.000 peak 1164 spectrum 3 weight .10000E+01 volume .17218E-02 ppm1 2.057 ppm2 8.298 CV 1 ASSI { 1165} (( segid " " and resid 80 and name HB3 )) (( segid " " and resid 81 and name HN )) 3.100 1.200 1.200 peak 1165 spectrum 3 weight .10000E+01 volume .10582E-02 ppm1 1.969 ppm2 8.298 CV 1 ASSI { 1166} (( segid " " and resid 80 and name HG3 )) (( segid " " and resid 81 and name HN )) 3.100 1.200 1.200 peak 1166 spectrum 3 weight .10000E+01 volume .11369E-02 ppm1 1.552 ppm2 8.298 CV 1 ASSI { 1167} (( segid " " and resid 80 and name HN )) (( segid " " and resid 81 and name HN )) 2.500 .800 .800 peak 1167 spectrum 3 weight .10000E+01 volume .39485E-02 ppm1 8.350 ppm2 8.299 CV 1 ASSI { 1168} (( segid " " and resid 81 and name HA )) (( segid " " and resid 81 and name HN )) 2.900 1.100 1.100 peak 1168 spectrum 3 weight .10000E+01 volume .14800E-02 ppm1 3.532 ppm2 8.301 CV 1 ASSI { 1169} ( segid " " and resid 81 and name HD1%) (( segid " " and resid 81 and name HN )) 2.700 .900 .900 peak 1169 spectrum 3 weight .10000E+01 volume .25682E-02 ppm1 .814 ppm2 8.297 CV 1 ASSI { 1170} (( segid " " and resid 81 and name HG12)) (( segid " " and resid 81 and name HN )) 2.700 .900 .900 peak 1170 spectrum 3 weight .10000E+01 volume .23702E-02 ppm1 1.805 ppm2 8.297 CV 1 ASSI { 1171} ( segid " " and resid 81 and name HG2%) (( segid " " and resid 81 and name HN )) 2.900 1.000 1.000 peak 1171 spectrum 3 weight .10000E+01 volume .17624E-02 ppm1 .998 ppm2 8.297 CV 1 ASSI { 1173} (( segid " " and resid 82 and name HN )) (( segid " " and resid 81 and name HN )) 2.900 1.000 1.000 peak 1173 spectrum 3 weight .10000E+01 volume .16594E-02 ppm1 7.891 ppm2 8.298 CV 1 ASSI { 1174} ( segid " " and resid 10 and name HD1%) (( segid " " and resid 82 and name HN )) 3.500 1.500 1.500 peak 1174 spectrum 3 weight .10000E+01 volume .54146E-03 ppm1 .500 ppm2 7.893 CV 1 ASSI { 1175} (( segid " " and resid 10 and name HG13)) (( segid " " and resid 82 and name HN )) 3.100 1.200 1.200 peak 1175 spectrum 3 weight .10000E+01 volume .10148E-02 ppm1 .934 ppm2 7.894 CV 1 ASSI { 1176} ( segid " " and resid 10 and name HG2%) (( segid " " and resid 82 and name HN )) 2.500 .800 .800 peak 1176 spectrum 3 weight .10000E+01 volume .35686E-02 ppm1 .791 ppm2 7.894 CV 1 ASSI { 1177} (( segid " " and resid 78 and name HA )) (( segid " " and resid 82 and name HN )) 3.100 1.200 1.200 peak 1177 spectrum 3 weight .10000E+01 volume .10370E-02 ppm1 3.835 ppm2 7.894 CV 1 ASSI { 1178} (( segid " " and resid 79 and name HA )) (( segid " " and resid 82 and name HN )) 2.700 .900 .900 peak 1178 spectrum 3 weight .10000E+01 volume .27890E-02 ppm1 3.904 ppm2 7.895 CV 1 ASSI { 1179} (( segid " " and resid 80 and name HA )) (( segid " " and resid 82 and name HN )) 3.200 1.300 1.300 peak 1179 spectrum 3 weight .10000E+01 volume .92712E-03 ppm1 4.072 ppm2 7.897 CV 1 ASSI { 1180} (( segid " " and resid 80 and name HN )) (( segid " " and resid 82 and name HN )) 3.100 1.200 1.200 peak 1180 spectrum 3 weight .10000E+01 volume .11358E-02 ppm1 8.354 ppm2 7.896 CV 1 ASSI { 1181} (( segid " " and resid 81 and name HA )) (( segid " " and resid 82 and name HN )) 3.100 1.200 1.200 peak 1181 spectrum 3 weight .10000E+01 volume .99637E-03 ppm1 3.534 ppm2 7.895 CV 1 ASSI { 1182} (( segid " " and resid 81 and name HB )) (( segid " " and resid 82 and name HN )) 2.700 .900 .900 peak 1182 spectrum 3 weight .10000E+01 volume .23818E-02 ppm1 1.692 ppm2 7.894 CV 1 ASSI { 1183} ( segid " " and resid 81 and name HD1%) (( segid " " and resid 82 and name HN )) 2.600 .900 .900 peak 1183 spectrum 3 weight .10000E+01 volume .30671E-02 ppm1 .806 ppm2 7.894 CV 1 ASSI { 1184} (( segid " " and resid 81 and name HG12)) (( segid " " and resid 82 and name HN )) 2.900 1.100 1.100 peak 1184 spectrum 3 weight .10000E+01 volume .16351E-02 ppm1 1.804 ppm2 7.894 CV 1 ASSI { 1185} (( segid " " and resid 81 and name HG13)) (( segid " " and resid 82 and name HN )) 2.800 1.000 1.000 peak 1185 spectrum 3 weight .10000E+01 volume .19951E-02 ppm1 1.736 ppm2 7.894 CV 1 ASSI { 1186} ( segid " " and resid 81 and name HG2%) (( segid " " and resid 82 and name HN )) 3.000 1.100 1.100 peak 1186 spectrum 3 weight .10000E+01 volume .12519E-02 ppm1 .998 ppm2 7.894 CV 1 ASSI { 1188} (( segid " " and resid 82 and name HA )) (( segid " " and resid 82 and name HN )) 2.500 .800 .800 peak 1188 spectrum 3 weight .10000E+01 volume .38262E-02 ppm1 3.927 ppm2 7.895 CV 1 ASSI { 1189} ( segid " " and resid 82 and name HB% ) (( segid " " and resid 82 and name HN )) 2.300 .700 .700 peak 1189 spectrum 3 weight .10000E+01 volume .59677E-02 ppm1 1.551 ppm2 7.893 CV 1 ASSI { 1192} (( segid " " and resid 84 and name HN )) (( segid " " and resid 82 and name HN )) 3.400 1.500 1.500 peak 1192 spectrum 3 weight .10000E+01 volume .57858E-03 ppm1 8.409 ppm2 7.896 CV 1 ASSI { 1193} (( segid " " and resid 79 and name HA )) (( segid " " and resid 83 and name HN )) 2.900 1.000 1.000 peak 1193 spectrum 3 weight .10000E+01 volume .17373E-02 ppm1 3.906 ppm2 8.682 CV 1 ASSI { 1194} (( segid " " and resid 80 and name HA )) (( segid " " and resid 83 and name HN )) 2.400 .700 .700 peak 1194 spectrum 3 weight .10000E+01 volume .54678E-02 ppm1 4.086 ppm2 8.683 CV 1 ASSI { 1195} (( segid " " and resid 81 and name HN )) (( segid " " and resid 83 and name HN )) 3.500 1.600 1.600 peak 1195 spectrum 3 weight .10000E+01 volume .50076E-03 ppm1 8.301 ppm2 8.682 CV 1 ASSI { 1196} (( segid " " and resid 82 and name HA )) (( segid " " and resid 83 and name HN )) 2.700 .900 .900 peak 1196 spectrum 3 weight .10000E+01 volume .22502E-02 ppm1 3.927 ppm2 8.682 CV 1 ASSI { 1197} ( segid " " and resid 82 and name HB% ) (( segid " " and resid 83 and name HN )) 2.500 .800 .800 peak 1197 spectrum 3 weight .10000E+01 volume .38800E-02 ppm1 1.551 ppm2 8.678 CV 1 ASSI { 1198} (( segid " " and resid 82 and name HN )) (( segid " " and resid 83 and name HN )) 2.700 .900 .900 peak 1198 spectrum 3 weight .10000E+01 volume .23557E-02 ppm1 7.902 ppm2 8.681 CV 1 ASSI { 1199} (( segid " " and resid 83 and name HA )) (( segid " " and resid 83 and name HN )) 2.300 .600 .600 peak 1199 spectrum 3 weight .10000E+01 volume .70518E-02 ppm1 4.066 ppm2 8.683 CV 1 ASSI { 1200} (( segid " " and resid 83 and name HB2 )) (( segid " " and resid 83 and name HN )) 2.400 .700 .700 peak 1200 spectrum 3 weight .10000E+01 volume .52427E-02 ppm1 2.152 ppm2 8.680 CV 1 ASSI { 1201} (( segid " " and resid 83 and name HB3 )) (( segid " " and resid 83 and name HN )) 2.500 .800 .800 peak 1201 spectrum 3 weight .10000E+01 volume .42535E-02 ppm1 2.080 ppm2 8.680 CV 1 ASSI { 1202} (( segid " " and resid 83 and name HG2 )) (( segid " " and resid 83 and name HN )) 2.700 .900 .900 peak 1202 spectrum 3 weight .10000E+01 volume .27125E-02 ppm1 2.451 ppm2 8.682 CV 1 ASSI { 1203} (( segid " " and resid 83 and name HG3 )) (( segid " " and resid 83 and name HN )) 2.700 .900 .900 peak 1203 spectrum 3 weight .10000E+01 volume .24345E-02 ppm1 2.289 ppm2 8.682 CV 1 ASSI { 1205} (( segid " " and resid 84 and name HN )) (( segid " " and resid 83 and name HN )) 2.600 .800 .800 peak 1205 spectrum 3 weight .10000E+01 volume .31359E-02 ppm1 8.409 ppm2 8.682 CV 1 ASSI { 1206} (( segid " " and resid 85 and name HN )) (( segid " " and resid 83 and name HN )) 3.700 1.700 1.700 peak 1206 spectrum 3 weight .10000E+01 volume .36274E-03 ppm1 7.300 ppm2 8.678 CV 1 ASSI { 1207} (( segid " " and resid 80 and name HA )) (( segid " " and resid 84 and name HN )) 3.200 1.200 1.200 peak 1207 spectrum 3 weight .10000E+01 volume .98878E-03 ppm1 4.088 ppm2 8.407 CV 1 ASSI { 1208} (( segid " " and resid 80 and name HG3 )) (( segid " " and resid 84 and name HN )) 3.000 1.200 1.200 peak 1208 spectrum 3 weight .10000E+01 volume .12105E-02 ppm1 1.554 ppm2 8.406 CV 1 ASSI { 1209} (( segid " " and resid 81 and name HA )) (( segid " " and resid 84 and name HN )) 3.500 1.500 1.500 peak 1209 spectrum 3 weight .10000E+01 volume .51990E-03 ppm1 3.535 ppm2 8.409 CV 1 ASSI { 1210} (( segid " " and resid 82 and name HA )) (( segid " " and resid 84 and name HN )) 2.400 .700 .700 peak 1210 spectrum 3 weight .10000E+01 volume .45621E-02 ppm1 3.923 ppm2 8.408 CV 1 ASSI { 1212} (( segid " " and resid 83 and name HA )) (( segid " " and resid 84 and name HN )) 2.800 1.000 1.000 peak 1212 spectrum 3 weight .10000E+01 volume .21361E-02 ppm1 4.062 ppm2 8.407 CV 1 ASSI { 1213} (( segid " " and resid 83 and name HB2 )) (( segid " " and resid 84 and name HN )) 2.800 1.000 1.000 peak 1213 spectrum 3 weight .10000E+01 volume .19543E-02 ppm1 2.151 ppm2 8.406 CV 1 ASSI { 1214} (( segid " " and resid 83 and name HB3 )) (( segid " " and resid 84 and name HN )) 2.800 1.000 1.000 peak 1214 spectrum 3 weight .10000E+01 volume .20913E-02 ppm1 2.081 ppm2 8.406 CV 1 ASSI { 1215} (( segid " " and resid 83 and name HG2 )) (( segid " " and resid 84 and name HN )) 3.100 1.200 1.200 peak 1215 spectrum 3 weight .10000E+01 volume .10184E-02 ppm1 2.452 ppm2 8.406 CV 1 ASSI { 1216} (( segid " " and resid 83 and name HG3 )) (( segid " " and resid 84 and name HN )) 3.100 1.200 1.200 peak 1216 spectrum 3 weight .10000E+01 volume .10152E-02 ppm1 2.291 ppm2 8.406 CV 1 ASSI { 1218} (( segid " " and resid 84 and name HA )) (( segid " " and resid 84 and name HN )) 2.500 .800 .800 peak 1218 spectrum 3 weight .10000E+01 volume .37934E-02 ppm1 4.179 ppm2 8.406 CV 1 ASSI { 1219} (( segid " " and resid 84 and name HB2 )) (( segid " " and resid 84 and name HN )) 2.400 .700 .700 peak 1219 spectrum 3 weight .10000E+01 volume .57027E-02 ppm1 3.949 ppm2 8.408 CV 1 OR { 1219} (( segid " " and resid 84 and name HB3 )) (( segid " " and resid 84 and name HN )) ASSI { 1221} (( segid " " and resid 85 and name HN )) (( segid " " and resid 84 and name HN )) 2.600 .800 .800 peak 1221 spectrum 3 weight .10000E+01 volume .32039E-02 ppm1 7.291 ppm2 8.406 CV 1 ASSI { 1222} (( segid " " and resid 82 and name HA )) (( segid " " and resid 85 and name HN )) 3.000 1.100 1.100 peak 1222 spectrum 3 weight .10000E+01 volume .14132E-02 ppm1 3.923 ppm2 7.300 CV 1 ASSI { 1224} (( segid " " and resid 84 and name HA )) (( segid " " and resid 85 and name HN )) 3.400 1.500 1.500 peak 1224 spectrum 3 weight .10000E+01 volume .57932E-03 ppm1 4.179 ppm2 7.300 CV 1 ASSI { 1225} (( segid " " and resid 84 and name HB2 )) (( segid " " and resid 85 and name HN )) 3.000 1.100 1.100 peak 1225 spectrum 3 weight .10000E+01 volume .14438E-02 ppm1 3.948 ppm2 7.300 CV 1 OR { 1225} (( segid " " and resid 84 and name HB3 )) (( segid " " and resid 85 and name HN )) ASSI { 1227} (( segid " " and resid 85 and name HA )) (( segid " " and resid 85 and name HN )) 2.700 .900 .900 peak 1227 spectrum 3 weight .10000E+01 volume .24125E-02 ppm1 4.779 ppm2 7.301 CV 1 ASSI { 1228} (( segid " " and resid 85 and name HB2 )) (( segid " " and resid 85 and name HN )) 2.900 1.100 1.100 peak 1228 spectrum 3 weight .10000E+01 volume .15657E-02 ppm1 2.880 ppm2 7.301 CV 1 ASSI { 1229} (( segid " " and resid 85 and name HB3 )) (( segid " " and resid 85 and name HN )) 2.900 1.100 1.100 peak 1229 spectrum 3 weight .10000E+01 volume .15509E-02 ppm1 2.462 ppm2 7.301 CV 1 ASSI { 1230} (( segid " " and resid 85 and name HD21)) (( segid " " and resid 85 and name HN )) 3.000 1.200 1.200 peak 1230 spectrum 3 weight .10000E+01 volume .12186E-02 ppm1 8.036 ppm2 7.300 CV 1 ASSI { 1231} (( segid " " and resid 85 and name HD22)) (( segid " " and resid 85 and name HN )) 2.700 .900 .900 peak 1231 spectrum 3 weight .10000E+01 volume .25761E-02 ppm1 7.254 ppm2 7.300 CV 1 ASSI { 1233} (( segid " " and resid 86 and name HA )) (( segid " " and resid 85 and name HN )) 3.200 1.300 1.300 peak 1233 spectrum 3 weight .10000E+01 volume .84303E-03 ppm1 4.270 ppm2 7.298 CV 1 ASSI { 1234} (( segid " " and resid 86 and name HN )) (( segid " " and resid 85 and name HN )) 3.100 1.200 1.200 peak 1234 spectrum 3 weight .10000E+01 volume .99423E-03 ppm1 7.706 ppm2 7.301 CV 1 ASSI { 1235} (( segid " " and resid 87 and name HG12)) (( segid " " and resid 85 and name HN )) 3.300 1.400 1.400 peak 1235 spectrum 3 weight .10000E+01 volume .74359E-03 ppm1 1.529 ppm2 7.300 CV 1 OR { 1235} (( segid " " and resid 87 and name HG13)) (( segid " " and resid 85 and name HN )) ASSI { 1236} ( segid " " and resid 87 and name HG2%) (( segid " " and resid 85 and name HN )) 3.100 1.200 1.200 peak 1236 spectrum 3 weight .10000E+01 volume .11047E-02 ppm1 .815 ppm2 7.300 CV 1 ASSI { 1237} (( segid " " and resid 87 and name HN )) (( segid " " and resid 85 and name HN )) 3.000 1.100 1.100 peak 1237 spectrum 3 weight .10000E+01 volume .13075E-02 ppm1 8.449 ppm2 7.299 CV 1 ASSI { 1238} (( segid " " and resid 81 and name HA )) (( segid " " and resid 85 and name HD21)) 3.600 1.600 1.600 peak 1238 spectrum 3 weight .10000E+01 volume .47482E-03 ppm1 3.534 ppm2 8.032 CV 1 ASSI { 1239} (( segid " " and resid 81 and name HA )) (( segid " " and resid 85 and name HD22)) 3.500 1.600 1.600 peak 1239 spectrum 3 weight .10000E+01 volume .49337E-03 ppm1 3.534 ppm2 7.255 CV 1 ASSI { 1240} ( segid " " and resid 81 and name HD1%) (( segid " " and resid 85 and name HD21)) 3.100 1.200 1.200 peak 1240 spectrum 3 weight .10000E+01 volume .10610E-02 ppm1 .816 ppm2 8.032 CV 1 ASSI { 1241} ( segid " " and resid 81 and name HD1%) (( segid " " and resid 85 and name HD22)) 2.900 1.100 1.100 peak 1241 spectrum 3 weight .10000E+01 volume .14862E-02 ppm1 .816 ppm2 7.252 CV 1 ASSI { 1242} (( segid " " and resid 84 and name HB2 )) (( segid " " and resid 85 and name HD21)) 3.600 1.600 1.600 peak 1242 spectrum 3 weight .10000E+01 volume .42293E-03 ppm1 3.951 ppm2 8.030 CV 1 OR { 1242} (( segid " " and resid 84 and name HB3 )) (( segid " " and resid 85 and name HD21)) ASSI { 1243} (( segid " " and resid 84 and name HB2 )) (( segid " " and resid 85 and name HD22)) 3.500 1.500 1.500 peak 1243 spectrum 3 weight .10000E+01 volume .53386E-03 ppm1 3.951 ppm2 7.250 CV 1 OR { 1243} (( segid " " and resid 84 and name HB3 )) (( segid " " and resid 85 and name HD22)) ASSI { 1244} (( segid " " and resid 85 and name HA )) (( segid " " and resid 85 and name HD21)) 3.700 1.700 1.700 peak 1244 spectrum 3 weight .10000E+01 volume .38560E-03 ppm1 4.780 ppm2 8.036 CV 1 ASSI { 1245} (( segid " " and resid 85 and name HA )) (( segid " " and resid 85 and name HD22)) 3.300 1.400 1.400 peak 1245 spectrum 3 weight .10000E+01 volume .76142E-03 ppm1 4.780 ppm2 7.255 CV 1 ASSI { 1246} (( segid " " and resid 85 and name HB2 )) (( segid " " and resid 85 and name HD21)) 3.700 1.700 1.700 peak 1246 spectrum 3 weight .10000E+01 volume .39091E-03 ppm1 2.881 ppm2 8.034 CV 1 ASSI { 1247} (( segid " " and resid 85 and name HB2 )) (( segid " " and resid 85 and name HD22)) 3.300 1.400 1.400 peak 1247 spectrum 3 weight .10000E+01 volume .73306E-03 ppm1 2.878 ppm2 7.255 CV 1 ASSI { 1248} (( segid " " and resid 85 and name HB3 )) (( segid " " and resid 85 and name HD21)) 3.200 1.300 1.300 peak 1248 spectrum 3 weight .10000E+01 volume .82881E-03 ppm1 2.461 ppm2 8.032 CV 1 ASSI { 1249} (( segid " " and resid 85 and name HB3 )) (( segid " " and resid 85 and name HD22)) 3.400 1.400 1.400 peak 1249 spectrum 3 weight .10000E+01 volume .68325E-03 ppm1 2.459 ppm2 7.255 CV 1 ASSI { 1254} ( segid " " and resid 87 and name HG2%) (( segid " " and resid 85 and name HD21)) 3.100 1.200 1.200 peak 1254 spectrum 3 weight .10000E+01 volume .10610E-02 ppm1 .816 ppm2 8.032 CV 1 ASSI { 1255} ( segid " " and resid 87 and name HG2%) (( segid " " and resid 85 and name HD22)) 2.900 1.100 1.100 peak 1255 spectrum 3 weight .10000E+01 volume .14862E-02 ppm1 .816 ppm2 7.252 CV 1 ASSI { 1256} (( segid " " and resid 85 and name HA )) (( segid " " and resid 86 and name HN )) 3.000 1.100 1.100 peak 1256 spectrum 3 weight .10000E+01 volume .14490E-02 ppm1 4.777 ppm2 7.705 CV 1 ASSI { 1258} (( segid " " and resid 86 and name HA )) (( segid " " and resid 86 and name HN )) 2.700 .900 .900 peak 1258 spectrum 3 weight .10000E+01 volume .25956E-02 ppm1 4.272 ppm2 7.703 CV 1 ASSI { 1259} (( segid " " and resid 86 and name HB2 )) (( segid " " and resid 86 and name HN )) 3.400 1.400 1.400 peak 1259 spectrum 3 weight .10000E+01 volume .66133E-03 ppm1 3.427 ppm2 7.705 CV 1 ASSI { 1260} (( segid " " and resid 86 and name HB3 )) (( segid " " and resid 86 and name HN )) 3.200 1.300 1.300 peak 1260 spectrum 3 weight .10000E+01 volume .83828E-03 ppm1 3.332 ppm2 7.707 CV 1 ASSI { 1263} (( segid " " and resid 82 and name HA )) (( segid " " and resid 87 and name HN )) 3.000 1.100 1.100 peak 1263 spectrum 3 weight .10000E+01 volume .13877E-02 ppm1 3.932 ppm2 8.452 CV 1 ASSI { 1265} (( segid " " and resid 86 and name HA )) (( segid " " and resid 87 and name HN )) 2.500 .800 .800 peak 1265 spectrum 3 weight .10000E+01 volume .36975E-02 ppm1 4.271 ppm2 8.452 CV 1 ASSI { 1266} (( segid " " and resid 86 and name HB2 )) (( segid " " and resid 87 and name HN )) 3.300 1.400 1.400 peak 1266 spectrum 3 weight .10000E+01 volume .69467E-03 ppm1 3.426 ppm2 8.451 CV 1 ASSI { 1267} (( segid " " and resid 86 and name HB3 )) (( segid " " and resid 87 and name HN )) 3.100 1.200 1.200 peak 1267 spectrum 3 weight .10000E+01 volume .10635E-02 ppm1 3.327 ppm2 8.451 CV 1 ASSI { 1268} (( segid " " and resid 86 and name HN )) (( segid " " and resid 87 and name HN )) 3.000 1.100 1.100 peak 1268 spectrum 3 weight .10000E+01 volume .13166E-02 ppm1 7.707 ppm2 8.452 CV 1 ASSI { 1269} (( segid " " and resid 87 and name HA )) (( segid " " and resid 87 and name HN )) 3.000 1.100 1.100 peak 1269 spectrum 3 weight .10000E+01 volume .13269E-02 ppm1 4.122 ppm2 8.451 CV 1 ASSI { 1270} (( segid " " and resid 87 and name HB )) (( segid " " and resid 87 and name HN )) 2.400 .700 .700 peak 1270 spectrum 3 weight .10000E+01 volume .47333E-02 ppm1 1.634 ppm2 8.453 CV 1 ASSI { 1271} ( segid " " and resid 87 and name HD1%) (( segid " " and resid 87 and name HN )) 2.900 1.100 1.100 peak 1271 spectrum 3 weight .10000E+01 volume .15076E-02 ppm1 1.025 ppm2 8.453 CV 1 ASSI { 1272} (( segid " " and resid 87 and name HG13)) (( segid " " and resid 87 and name HN )) 2.500 .800 .800 peak 1272 spectrum 3 weight .10000E+01 volume .37743E-02 ppm1 1.518 ppm2 8.453 CV 1 OR { 1272} (( segid " " and resid 87 and name HG12)) (( segid " " and resid 87 and name HN )) ASSI { 1273} ( segid " " and resid 87 and name HG2%) (( segid " " and resid 87 and name HN )) 2.500 .800 .800 peak 1273 spectrum 3 weight .10000E+01 volume .37491E-02 ppm1 .815 ppm2 8.451 CV 1 ASSI { 1275} (( segid " " and resid 88 and name HN )) (( segid " " and resid 87 and name HN )) 3.200 1.300 1.300 peak 1275 spectrum 3 weight .10000E+01 volume .92875E-03 ppm1 8.600 ppm2 8.452 CV 1 ASSI { 1276} (( segid " " and resid 87 and name HA )) (( segid " " and resid 88 and name HN )) 2.300 .700 .700 peak 1276 spectrum 3 weight .10000E+01 volume .60654E-02 ppm1 4.122 ppm2 8.596 CV 1 ASSI { 1277} (( segid " " and resid 87 and name HB )) (( segid " " and resid 88 and name HN )) 3.200 1.300 1.300 peak 1277 spectrum 3 weight .10000E+01 volume .96362E-03 ppm1 1.634 ppm2 8.597 CV 1 ASSI { 1278} ( segid " " and resid 87 and name HG2%) (( segid " " and resid 88 and name HN )) 2.600 .900 .900 peak 1278 spectrum 3 weight .10000E+01 volume .28615E-02 ppm1 .814 ppm2 8.597 CV 1 ASSI { 1279} (( segid " " and resid 88 and name HA )) (( segid " " and resid 88 and name HN )) 2.900 1.000 1.000 peak 1279 spectrum 3 weight .10000E+01 volume .18020E-02 ppm1 4.353 ppm2 8.597 CV 1 ASSI { 1280} (( segid " " and resid 88 and name HB2 )) (( segid " " and resid 88 and name HN )) 2.600 .800 .800 peak 1280 spectrum 3 weight .10000E+01 volume .32726E-02 ppm1 1.762 ppm2 8.596 CV 1 OR { 1280} (( segid " " and resid 88 and name HB3 )) (( segid " " and resid 88 and name HN )) ASSI { 1281} (( segid " " and resid 88 and name HG2 )) (( segid " " and resid 88 and name HN )) 3.300 1.300 1.300 peak 1281 spectrum 3 weight .10000E+01 volume .81066E-03 ppm1 1.458 ppm2 8.597 CV 1 ASSI { 1282} (( segid " " and resid 88 and name HG3 )) (( segid " " and resid 88 and name HN )) 3.600 1.600 1.600 peak 1282 spectrum 3 weight .10000E+01 volume .44009E-03 ppm1 1.379 ppm2 8.597 CV 1 ASSI { 1285} ( segid " " and resid 87 and name HG2%) (( segid " " and resid 89 and name HN )) 3.600 1.600 1.600 peak 1285 spectrum 3 weight .10000E+01 volume .42536E-03 ppm1 .815 ppm2 8.459 CV 1 ASSI { 1286} (( segid " " and resid 88 and name HA )) (( segid " " and resid 89 and name HN )) 2.300 .700 .700 peak 1286 spectrum 3 weight .10000E+01 volume .59728E-02 ppm1 4.353 ppm2 8.460 CV 1 ASSI { 1287} (( segid " " and resid 88 and name HB3 )) (( segid " " and resid 89 and name HN )) 2.900 1.000 1.000 peak 1287 spectrum 3 weight .10000E+01 volume .17213E-02 ppm1 1.762 ppm2 8.455 CV 1 OR { 1287} (( segid " " and resid 88 and name HB2 )) (( segid " " and resid 89 and name HN )) ASSI { 1288} (( segid " " and resid 88 and name HG2 )) (( segid " " and resid 89 and name HN )) 3.300 1.400 1.400 peak 1288 spectrum 3 weight .10000E+01 volume .72275E-03 ppm1 1.461 ppm2 8.457 CV 1 ASSI { 1289} (( segid " " and resid 88 and name HG3 )) (( segid " " and resid 89 and name HN )) 3.700 1.700 1.700 peak 1289 spectrum 3 weight .10000E+01 volume .39576E-03 ppm1 1.361 ppm2 8.457 CV 1 ASSI { 1290} (( segid " " and resid 88 and name HN )) (( segid " " and resid 89 and name HN )) 2.700 .900 .900 peak 1290 spectrum 3 weight .10000E+01 volume .25234E-02 ppm1 8.601 ppm2 8.464 CV 1 ASSI { 1291} (( segid " " and resid 89 and name HA )) (( segid " " and resid 89 and name HN )) 3.000 1.200 1.200 peak 1291 spectrum 3 weight .10000E+01 volume .12224E-02 ppm1 4.533 ppm2 8.460 CV 1 ASSI { 1292} (( segid " " and resid 89 and name HB2 )) (( segid " " and resid 89 and name HN )) 2.800 1.000 1.000 peak 1292 spectrum 3 weight .10000E+01 volume .19555E-02 ppm1 1.782 ppm2 8.457 CV 1 ASSI { 1293} (( segid " " and resid 89 and name HB3 )) (( segid " " and resid 89 and name HN )) 2.600 .800 .800 peak 1293 spectrum 3 weight .10000E+01 volume .31878E-02 ppm1 1.634 ppm2 8.457 CV 1 ASSI { 1294} ( segid " " and resid 89 and name HD1%) (( segid " " and resid 89 and name HN )) 2.900 1.100 1.100 peak 1294 spectrum 3 weight .10000E+01 volume .16176E-02 ppm1 .909 ppm2 8.459 CV 1 OR { 1294} ( segid " " and resid 89 and name HD2%) (( segid " " and resid 89 and name HN )) ASSI { 1295} (( segid " " and resid 89 and name HG )) (( segid " " and resid 89 and name HN )) 2.400 .700 .700 peak 1295 spectrum 3 weight .10000E+01 volume .52155E-02 ppm1 1.689 ppm2 8.457 CV 1 ASSI { 1297} (( segid " " and resid 91 and name HA2 )) (( segid " " and resid 91 and name HN )) 3.700 1.700 1.700 peak 1297 spectrum 3 weight .10000E+01 volume .39780E-03 ppm1 4.111 ppm2 8.292 CV 1 ASSI { 1298} (( segid " " and resid 91 and name HA2 )) (( segid " " and resid 92 and name HN )) 3.200 1.300 1.300 peak 1298 spectrum 3 weight .10000E+01 volume .82843E-03 ppm1 4.112 ppm2 7.973 CV 1 ASSI { 1300} (( segid " " and resid 92 and name HA )) (( segid " " and resid 92 and name HN )) 2.900 1.100 1.100 peak 1300 spectrum 3 weight .10000E+01 volume .16012E-02 ppm1 4.433 ppm2 7.973 CV 1 ASSI { 1301} (( segid " " and resid 92 and name HB3 )) (( segid " " and resid 92 and name HN )) 2.900 1.000 1.000 peak 1301 spectrum 3 weight .10000E+01 volume .17823E-02 ppm1 3.719 ppm2 7.968 CV 1 OR { 1301} (( segid " " and resid 92 and name HB2 )) (( segid " " and resid 92 and name HN )) ASSI { 1303} ( segid " " and resid 15 and name HD2%) (( segid " " and resid 95 and name HN )) 3.600 1.700 1.700 peak 1303 spectrum 3 weight .10000E+01 volume .42094E-03 ppm1 .484 ppm2 8.676 CV 1 OR { 1303} ( segid " " and resid 15 and name HD1%) (( segid " " and resid 95 and name HN )) ASSI { 1304} ( segid " " and resid 18 and name HB% ) (( segid " " and resid 95 and name HN )) 2.900 1.100 1.100 peak 1304 spectrum 3 weight .10000E+01 volume .15365E-02 ppm1 1.722 ppm2 8.682 CV 1 ASSI { 1305} (( segid " " and resid 93 and name HA )) (( segid " " and resid 95 and name HN )) 3.200 1.300 1.300 peak 1305 spectrum 3 weight .10000E+01 volume .94374E-03 ppm1 3.476 ppm2 8.683 CV 1 ASSI { 1306} (( segid " " and resid 93 and name HB2 )) (( segid " " and resid 95 and name HN )) 3.500 1.500 1.500 peak 1306 spectrum 3 weight .10000E+01 volume .57274E-03 ppm1 3.134 ppm2 8.683 CV 1 ASSI { 1307} (( segid " " and resid 93 and name HB3 )) (( segid " " and resid 95 and name HN )) 3.300 1.400 1.400 peak 1307 spectrum 3 weight .10000E+01 volume .69519E-03 ppm1 3.028 ppm2 8.683 CV 1 ASSI { 1308} (( segid " " and resid 94 and name HA )) (( segid " " and resid 95 and name HN )) 3.400 1.400 1.400 peak 1308 spectrum 3 weight .10000E+01 volume .62395E-03 ppm1 4.877 ppm2 8.684 CV 1 ASSI { 1309} (( segid " " and resid 94 and name HB2 )) (( segid " " and resid 95 and name HN )) 2.800 1.000 1.000 peak 1309 spectrum 3 weight .10000E+01 volume .18301E-02 ppm1 1.737 ppm2 8.682 CV 1 ASSI { 1310} (( segid " " and resid 94 and name HB3 )) (( segid " " and resid 95 and name HN )) 3.300 1.300 1.300 peak 1310 spectrum 3 weight .10000E+01 volume .78796E-03 ppm1 1.978 ppm2 8.682 CV 1 ASSI { 1311} (( segid " " and resid 94 and name HD2 )) (( segid " " and resid 95 and name HN )) 3.100 1.200 1.200 peak 1311 spectrum 3 weight .10000E+01 volume .11024E-02 ppm1 4.204 ppm2 8.684 CV 1 ASSI { 1312} (( segid " " and resid 94 and name HD3 )) (( segid " " and resid 95 and name HN )) 3.300 1.300 1.300 peak 1312 spectrum 3 weight .10000E+01 volume .81164E-03 ppm1 4.034 ppm2 8.684 CV 1 ASSI { 1313} (( segid " " and resid 94 and name HG2 )) (( segid " " and resid 95 and name HN )) 3.000 1.100 1.100 peak 1313 spectrum 3 weight .10000E+01 volume .14435E-02 ppm1 1.069 ppm2 8.682 CV 1 ASSI { 1314} (( segid " " and resid 94 and name HG3 )) (( segid " " and resid 95 and name HN )) 3.000 1.100 1.100 peak 1314 spectrum 3 weight .10000E+01 volume .12488E-02 ppm1 1.276 ppm2 8.684 CV 1 ASSI { 1315} (( segid " " and resid 95 and name HA )) (( segid " " and resid 95 and name HN )) 2.800 1.000 1.000 peak 1315 spectrum 3 weight .10000E+01 volume .21444E-02 ppm1 4.663 ppm2 8.683 CV 1 ASSI { 1316} (( segid " " and resid 95 and name HB2 )) (( segid " " and resid 95 and name HN )) 2.900 1.000 1.000 peak 1316 spectrum 3 weight .10000E+01 volume .16701E-02 ppm1 3.305 ppm2 8.682 CV 1 ASSI { 1317} (( segid " " and resid 95 and name HB3 )) (( segid " " and resid 95 and name HN )) 3.000 1.100 1.100 peak 1317 spectrum 3 weight .10000E+01 volume .14290E-02 ppm1 2.773 ppm2 8.682 CV 1 ASSI { 1318} ( segid " " and resid 95 and name HD% ) (( segid " " and resid 95 and name HN )) 2.800 1.000 1.000 peak 1318 spectrum 3 weight .10000E+01 volume .19859E-02 ppm1 7.072 ppm2 8.681 CV 1 ASSI { 1319} ( segid " " and resid 95 and name HE% ) (( segid " " and resid 95 and name HN )) 3.400 1.500 1.500 peak 1319 spectrum 3 weight .10000E+01 volume .59205E-03 ppm1 6.979 ppm2 8.681 CV 1 ASSI { 1322} ( segid " " and resid 18 and name HB% ) (( segid " " and resid 96 and name HN )) 2.900 1.100 1.100 peak 1322 spectrum 3 weight .10000E+01 volume .15142E-02 ppm1 1.721 ppm2 7.329 CV 1 ASSI { 1323} (( segid " " and resid 93 and name HA )) (( segid " " and resid 96 and name HN )) 3.700 1.700 1.700 peak 1323 spectrum 3 weight .10000E+01 volume .38800E-03 ppm1 3.476 ppm2 7.329 CV 1 ASSI { 1324} (( segid " " and resid 93 and name HB2 )) (( segid " " and resid 96 and name HN )) 3.400 1.400 1.400 peak 1324 spectrum 3 weight .10000E+01 volume .64112E-03 ppm1 3.133 ppm2 7.328 CV 1 ASSI { 1325} (( segid " " and resid 93 and name HB3 )) (( segid " " and resid 96 and name HN )) 3.100 1.200 1.200 peak 1325 spectrum 3 weight .10000E+01 volume .10848E-02 ppm1 3.030 ppm2 7.328 CV 1 ASSI { 1326} (( segid " " and resid 94 and name HA )) (( segid " " and resid 96 and name HN )) 2.500 .800 .800 peak 1326 spectrum 3 weight .10000E+01 volume .38789E-02 ppm1 4.874 ppm2 7.329 CV 1 ASSI { 1327} (( segid " " and resid 94 and name HB2 )) (( segid " " and resid 96 and name HN )) 2.900 1.000 1.000 peak 1327 spectrum 3 weight .10000E+01 volume .17415E-02 ppm1 1.737 ppm2 7.328 CV 1 ASSI { 1328} (( segid " " and resid 94 and name HD2 )) (( segid " " and resid 96 and name HN )) 3.400 1.400 1.400 peak 1328 spectrum 3 weight .10000E+01 volume .66387E-03 ppm1 4.207 ppm2 7.329 CV 1 ASSI { 1329} (( segid " " and resid 94 and name HD3 )) (( segid " " and resid 96 and name HN )) 3.500 1.600 1.600 peak 1329 spectrum 3 weight .10000E+01 volume .48539E-03 ppm1 4.035 ppm2 7.329 CV 1 ASSI { 1330} (( segid " " and resid 94 and name HG2 )) (( segid " " and resid 96 and name HN )) 3.100 1.200 1.200 peak 1330 spectrum 3 weight .10000E+01 volume .11006E-02 ppm1 1.072 ppm2 7.329 CV 1 ASSI { 1331} (( segid " " and resid 95 and name HA )) (( segid " " and resid 96 and name HN )) 2.800 1.000 1.000 peak 1331 spectrum 3 weight .10000E+01 volume .19277E-02 ppm1 4.663 ppm2 7.328 CV 1 ASSI { 1332} (( segid " " and resid 95 and name HB2 )) (( segid " " and resid 96 and name HN )) 2.900 1.100 1.100 peak 1332 spectrum 3 weight .10000E+01 volume .15845E-02 ppm1 3.304 ppm2 7.329 CV 1 ASSI { 1333} (( segid " " and resid 95 and name HB3 )) (( segid " " and resid 96 and name HN )) 3.000 1.100 1.100 peak 1333 spectrum 3 weight .10000E+01 volume .13311E-02 ppm1 2.774 ppm2 7.329 CV 1 ASSI { 1334} ( segid " " and resid 95 and name HD% ) (( segid " " and resid 96 and name HN )) 3.100 1.200 1.200 peak 1334 spectrum 3 weight .10000E+01 volume .11031E-02 ppm1 7.072 ppm2 7.329 CV 1 ASSI { 1335} (( segid " " and resid 95 and name HN )) (( segid " " and resid 96 and name HN )) 2.200 .600 .600 peak 1335 spectrum 3 weight .10000E+01 volume .79637E-02 ppm1 8.685 ppm2 7.329 CV 1 ASSI { 1336} (( segid " " and resid 96 and name HA )) (( segid " " and resid 96 and name HN )) 2.500 .800 .800 peak 1336 spectrum 3 weight .10000E+01 volume .38397E-02 ppm1 4.888 ppm2 7.329 CV 1 ASSI { 1337} (( segid " " and resid 96 and name HB )) (( segid " " and resid 96 and name HN )) 2.900 1.000 1.000 peak 1337 spectrum 3 weight .10000E+01 volume .17156E-02 ppm1 4.410 ppm2 7.329 CV 1 ASSI { 1339} (( segid " " and resid 97 and name HN )) (( segid " " and resid 96 and name HN )) 3.400 1.400 1.400 peak 1339 spectrum 3 weight .10000E+01 volume .62432E-03 ppm1 8.123 ppm2 7.331 CV 1 ASSI { 1340} ( segid " " and resid 98 and name HG2%) (( segid " " and resid 96 and name HN )) 3.300 1.400 1.400 peak 1340 spectrum 3 weight .10000E+01 volume .68900E-03 ppm1 .938 ppm2 7.329 CV 1 OR { 1340} ( segid " " and resid 98 and name HG1%) (( segid " " and resid 96 and name HN )) ASSI { 1341} (( segid " " and resid 98 and name HN )) (( segid " " and resid 96 and name HN )) 3.100 1.200 1.200 peak 1341 spectrum 3 weight .10000E+01 volume .11216E-02 ppm1 8.798 ppm2 7.329 CV 1 ASSI { 1342} (( segid " " and resid 96 and name HA )) (( segid " " and resid 97 and name HN )) 3.500 1.500 1.500 peak 1342 spectrum 3 weight .10000E+01 volume .56654E-03 ppm1 4.877 ppm2 8.123 CV 1 ASSI { 1343} ( segid " " and resid 96 and name HG2%) (( segid " " and resid 97 and name HN )) 3.500 1.500 1.500 peak 1343 spectrum 3 weight .10000E+01 volume .51378E-03 ppm1 1.278 ppm2 8.124 CV 1 ASSI { 1345} (( segid " " and resid 96 and name HA )) (( segid " " and resid 98 and name HN )) 3.300 1.400 1.400 peak 1345 spectrum 3 weight .10000E+01 volume .73370E-03 ppm1 4.896 ppm2 8.797 CV 1 ASSI { 1346} (( segid " " and resid 97 and name HA )) (( segid " " and resid 98 and name HN )) 3.000 1.200 1.200 peak 1346 spectrum 3 weight .10000E+01 volume .12435E-02 ppm1 4.460 ppm2 8.798 CV 1 ASSI { 1347} (( segid " " and resid 97 and name HB )) (( segid " " and resid 98 and name HN )) 3.500 1.500 1.500 peak 1347 spectrum 3 weight .10000E+01 volume .53456E-03 ppm1 4.603 ppm2 8.796 CV 1 ASSI { 1348} ( segid " " and resid 97 and name HG2%) (( segid " " and resid 98 and name HN )) 2.700 .900 .900 peak 1348 spectrum 3 weight .10000E+01 volume .27148E-02 ppm1 1.276 ppm2 8.800 CV 1 ASSI { 1349} (( segid " " and resid 97 and name HN )) (( segid " " and resid 98 and name HN )) 3.300 1.400 1.400 peak 1349 spectrum 3 weight .10000E+01 volume .70888E-03 ppm1 8.124 ppm2 8.797 CV 1 ASSI { 1350} (( segid " " and resid 98 and name HA )) (( segid " " and resid 98 and name HN )) 3.000 1.100 1.100 peak 1350 spectrum 3 weight .10000E+01 volume .13962E-02 ppm1 3.822 ppm2 8.797 CV 1 ASSI { 1351} (( segid " " and resid 98 and name HB )) (( segid " " and resid 98 and name HN )) 2.600 .900 .900 peak 1351 spectrum 3 weight .10000E+01 volume .29267E-02 ppm1 2.225 ppm2 8.797 CV 1 ASSI { 1352} ( segid " " and resid 98 and name HG1%) (( segid " " and resid 98 and name HN )) 2.300 .700 .700 peak 1352 spectrum 3 weight .10000E+01 volume .68280E-02 ppm1 .938 ppm2 8.797 CV 1 OR { 1352} ( segid " " and resid 98 and name HG2%) (( segid " " and resid 98 and name HN )) ASSI { 1354} (( segid " " and resid 98 and name HA )) (( segid " " and resid 99 and name HN )) 2.600 .800 .800 peak 1354 spectrum 3 weight .10000E+01 volume .33595E-02 ppm1 3.822 ppm2 7.111 CV 1 ASSI { 1355} (( segid " " and resid 98 and name HB )) (( segid " " and resid 99 and name HN )) 3.300 1.400 1.400 peak 1355 spectrum 3 weight .10000E+01 volume .76218E-03 ppm1 2.221 ppm2 7.112 CV 1 ASSI { 1356} (( segid " " and resid 99 and name HA )) (( segid " " and resid 99 and name HN )) 2.900 1.100 1.100 peak 1356 spectrum 3 weight .10000E+01 volume .14752E-02 ppm1 4.768 ppm2 7.111 CV 1 ASSI { 1357} ( segid " " and resid 99 and name HG2%) (( segid " " and resid 99 and name HN )) 2.500 .800 .800 peak 1357 spectrum 3 weight .10000E+01 volume .37476E-02 ppm1 1.391 ppm2 7.112 CV 1 ASSI { 1359} (( segid " " and resid 101 and name HB2 )) (( segid " " and resid 99 and name HN )) 2.800 1.000 1.000 peak 1359 spectrum 3 weight .10000E+01 volume .22073E-02 ppm1 2.151 ppm2 7.115 CV 1 ASSI { 1360} (( segid " " and resid 102 and name HB )) (( segid " " and resid 99 and name HN )) 3.300 1.400 1.400 peak 1360 spectrum 3 weight .10000E+01 volume .76478E-03 ppm1 1.762 ppm2 7.116 CV 1 ASSI { 1361} ( segid " " and resid 102 and name HD1%) (( segid " " and resid 99 and name HN )) 2.500 .800 .800 peak 1361 spectrum 3 weight .10000E+01 volume .36788E-02 ppm1 1.130 ppm2 7.114 CV 1 ASSI { 1362} ( segid " " and resid 102 and name HG2%) (( segid " " and resid 99 and name HN )) 2.800 1.000 1.000 peak 1362 spectrum 3 weight .10000E+01 volume .18167E-02 ppm1 1.048 ppm2 7.114 CV 1 ASSI { 1363} (( segid " " and resid 102 and name HN )) (( segid " " and resid 99 and name HN )) 3.300 1.400 1.400 peak 1363 spectrum 3 weight .10000E+01 volume .68862E-03 ppm1 7.732 ppm2 7.112 CV 1 ASSI { 1364} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 99 and name HN )) 2.900 1.100 1.100 peak 1364 spectrum 3 weight .10000E+01 volume .16154E-02 ppm1 1.000 ppm2 7.114 CV 1 ASSI { 1365} ( segid " " and resid 72 and name HD1%) (( segid " " and resid 101 and name HN )) 3.400 1.400 1.400 peak 1365 spectrum 3 weight .10000E+01 volume .63249E-03 ppm1 .965 ppm2 8.071 CV 1 OR { 1365} ( segid " " and resid 72 and name HD2%) (( segid " " and resid 101 and name HN )) ASSI { 1366} ( segid " " and resid 99 and name HG2%) (( segid " " and resid 101 and name HN )) 3.400 1.400 1.400 peak 1366 spectrum 3 weight .10000E+01 volume .62287E-03 ppm1 1.389 ppm2 8.070 CV 1 ASSI { 1367} (( segid " " and resid 100 and name HA )) (( segid " " and resid 101 and name HN )) 3.400 1.500 1.500 peak 1367 spectrum 3 weight .10000E+01 volume .61533E-03 ppm1 3.995 ppm2 8.070 CV 1 ASSI { 1368} (( segid " " and resid 100 and name HD2 )) (( segid " " and resid 101 and name HN )) 3.200 1.300 1.300 peak 1368 spectrum 3 weight .10000E+01 volume .87969E-03 ppm1 3.547 ppm2 8.072 CV 1 ASSI { 1369} (( segid " " and resid 100 and name HD3 )) (( segid " " and resid 101 and name HN )) 3.500 1.500 1.500 peak 1369 spectrum 3 weight .10000E+01 volume .54251E-03 ppm1 3.446 ppm2 8.072 CV 1 ASSI { 1370} (( segid " " and resid 101 and name HA )) (( segid " " and resid 101 and name HN )) 2.900 1.000 1.000 peak 1370 spectrum 3 weight .10000E+01 volume .17675E-02 ppm1 4.135 ppm2 8.071 CV 1 ASSI { 1371} (( segid " " and resid 101 and name HB2 )) (( segid " " and resid 101 and name HN )) 2.500 .800 .800 peak 1371 spectrum 3 weight .10000E+01 volume .40270E-02 ppm1 2.151 ppm2 8.071 CV 1 ASSI { 1372} (( segid " " and resid 101 and name HB3 )) (( segid " " and resid 101 and name HN )) 2.800 1.000 1.000 peak 1372 spectrum 3 weight .10000E+01 volume .20595E-02 ppm1 2.026 ppm2 8.071 CV 1 ASSI { 1373} (( segid " " and resid 101 and name HG2 )) (( segid " " and resid 101 and name HN )) 3.600 1.600 1.600 peak 1373 spectrum 3 weight .10000E+01 volume .47434E-03 ppm1 2.573 ppm2 8.070 CV 1 ASSI { 1374} (( segid " " and resid 101 and name HG3 )) (( segid " " and resid 101 and name HN )) 3.500 1.500 1.500 peak 1374 spectrum 3 weight .10000E+01 volume .50927E-03 ppm1 2.499 ppm2 8.070 CV 1 ASSI { 1376} (( segid " " and resid 102 and name HB )) (( segid " " and resid 101 and name HN )) 3.100 1.200 1.200 peak 1376 spectrum 3 weight .10000E+01 volume .11427E-02 ppm1 1.767 ppm2 8.067 CV 1 ASSI { 1377} ( segid " " and resid 102 and name HD1%) (( segid " " and resid 101 and name HN )) 3.200 1.300 1.300 peak 1377 spectrum 3 weight .10000E+01 volume .84949E-03 ppm1 1.130 ppm2 8.070 CV 1 ASSI { 1378} (( segid " " and resid 102 and name HN )) (( segid " " and resid 101 and name HN )) 3.200 1.300 1.300 peak 1378 spectrum 3 weight .10000E+01 volume .91155E-03 ppm1 7.728 ppm2 8.074 CV 1 ASSI { 1379} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 101 and name HN )) 3.400 1.500 1.500 peak 1379 spectrum 3 weight .10000E+01 volume .61642E-03 ppm1 .997 ppm2 8.070 CV 1 ASSI { 1380} (( segid " " and resid 103 and name HN )) (( segid " " and resid 101 and name HN )) 3.300 1.300 1.300 peak 1380 spectrum 3 weight .10000E+01 volume .78084E-03 ppm1 8.191 ppm2 8.072 CV 1 ASSI { 1385} (( segid " " and resid 101 and name HG2 )) (( segid " " and resid 101 and name HE21)) 2.900 1.100 1.100 peak 1385 spectrum 3 weight .10000E+01 volume .16078E-02 ppm1 2.573 ppm2 7.438 CV 1 ASSI { 1386} (( segid " " and resid 101 and name HG2 )) (( segid " " and resid 101 and name HE22)) 3.000 1.100 1.100 peak 1386 spectrum 3 weight .10000E+01 volume .13250E-02 ppm1 2.573 ppm2 6.822 CV 1 ASSI { 1387} (( segid " " and resid 101 and name HG3 )) (( segid " " and resid 101 and name HE21)) 3.200 1.300 1.300 peak 1387 spectrum 3 weight .10000E+01 volume .84872E-03 ppm1 2.501 ppm2 7.438 CV 1 ASSI { 1388} ( segid " " and resid 99 and name HG2%) (( segid " " and resid 102 and name HN )) 3.100 1.200 1.200 peak 1388 spectrum 3 weight .10000E+01 volume .11813E-02 ppm1 1.391 ppm2 7.726 CV 1 ASSI { 1390} (( segid " " and resid 100 and name HA )) (( segid " " and resid 102 and name HN )) 3.500 1.600 1.600 peak 1390 spectrum 3 weight .10000E+01 volume .50339E-03 ppm1 3.996 ppm2 7.721 CV 1 ASSI { 1391} (( segid " " and resid 101 and name HA )) (( segid " " and resid 102 and name HN )) 3.200 1.300 1.300 peak 1391 spectrum 3 weight .10000E+01 volume .93341E-03 ppm1 4.133 ppm2 7.721 CV 1 ASSI { 1392} (( segid " " and resid 101 and name HB2 )) (( segid " " and resid 102 and name HN )) 2.500 .800 .800 peak 1392 spectrum 3 weight .10000E+01 volume .37904E-02 ppm1 2.152 ppm2 7.726 CV 1 ASSI { 1393} (( segid " " and resid 101 and name HB3 )) (( segid " " and resid 102 and name HN )) 2.900 1.100 1.100 peak 1393 spectrum 3 weight .10000E+01 volume .16264E-02 ppm1 2.025 ppm2 7.726 CV 1 ASSI { 1395} (( segid " " and resid 102 and name HA )) (( segid " " and resid 102 and name HN )) 2.800 1.000 1.000 peak 1395 spectrum 3 weight .10000E+01 volume .21031E-02 ppm1 3.841 ppm2 7.724 CV 1 ASSI { 1396} (( segid " " and resid 102 and name HB )) (( segid " " and resid 102 and name HN )) 2.900 1.100 1.100 peak 1396 spectrum 3 weight .10000E+01 volume .15751E-02 ppm1 1.767 ppm2 7.724 CV 1 ASSI { 1397} ( segid " " and resid 102 and name HD1%) (( segid " " and resid 102 and name HN )) 3.000 1.100 1.100 peak 1397 spectrum 3 weight .10000E+01 volume .13748E-02 ppm1 1.129 ppm2 7.726 CV 1 ASSI { 1398} (( segid " " and resid 102 and name HG13)) (( segid " " and resid 102 and name HN )) 3.000 1.100 1.100 peak 1398 spectrum 3 weight .10000E+01 volume .13850E-02 ppm1 1.348 ppm2 7.726 CV 1 OR { 1398} (( segid " " and resid 102 and name HG12)) (( segid " " and resid 102 and name HN )) ASSI { 1399} ( segid " " and resid 102 and name HG2%) (( segid " " and resid 102 and name HN )) 2.900 1.100 1.100 peak 1399 spectrum 3 weight .10000E+01 volume .15870E-02 ppm1 1.046 ppm2 7.726 CV 1 ASSI { 1401} (( segid " " and resid 103 and name HN )) (( segid " " and resid 102 and name HN )) 3.100 1.200 1.200 peak 1401 spectrum 3 weight .10000E+01 volume .11843E-02 ppm1 8.190 ppm2 7.725 CV 1 ASSI { 1402} (( segid " " and resid 104 and name HN )) (( segid " " and resid 102 and name HN )) 3.700 1.700 1.700 peak 1402 spectrum 3 weight .10000E+01 volume .37302E-03 ppm1 8.605 ppm2 7.720 CV 1 ASSI { 1403} (( segid " " and resid 100 and name HA )) (( segid " " and resid 103 and name HN )) 3.200 1.300 1.300 peak 1403 spectrum 3 weight .10000E+01 volume .91810E-03 ppm1 3.995 ppm2 8.187 CV 1 ASSI { 1404} (( segid " " and resid 101 and name HA )) (( segid " " and resid 103 and name HN )) 3.400 1.500 1.500 peak 1404 spectrum 3 weight .10000E+01 volume .60252E-03 ppm1 4.135 ppm2 8.181 CV 1 ASSI { 1405} (( segid " " and resid 102 and name HA )) (( segid " " and resid 103 and name HN )) 3.400 1.400 1.400 peak 1405 spectrum 3 weight .10000E+01 volume .66904E-03 ppm1 3.835 ppm2 8.183 CV 1 ASSI { 1406} (( segid " " and resid 102 and name HB )) (( segid " " and resid 103 and name HN )) 2.900 1.100 1.100 peak 1406 spectrum 3 weight .10000E+01 volume .16306E-02 ppm1 1.766 ppm2 8.187 CV 1 ASSI { 1407} ( segid " " and resid 102 and name HD1%) (( segid " " and resid 103 and name HN )) 3.100 1.200 1.200 peak 1407 spectrum 3 weight .10000E+01 volume .10971E-02 ppm1 1.129 ppm2 8.187 CV 1 ASSI { 1409} (( segid " " and resid 103 and name HA )) (( segid " " and resid 103 and name HN )) 3.100 1.200 1.200 peak 1409 spectrum 3 weight .10000E+01 volume .10284E-02 ppm1 3.771 ppm2 8.184 CV 1 ASSI { 1410} (( segid " " and resid 103 and name HB )) (( segid " " and resid 103 and name HN )) 2.400 .700 .700 peak 1410 spectrum 3 weight .10000E+01 volume .49845E-02 ppm1 2.176 ppm2 8.185 CV 1 ASSI { 1411} ( segid " " and resid 103 and name HD1%) (( segid " " and resid 103 and name HN )) 3.200 1.300 1.300 peak 1411 spectrum 3 weight .10000E+01 volume .87899E-03 ppm1 .930 ppm2 8.187 CV 1 ASSI { 1412} (( segid " " and resid 103 and name HG12)) (( segid " " and resid 103 and name HN )) 2.900 1.100 1.100 peak 1412 spectrum 3 weight .10000E+01 volume .16306E-02 ppm1 1.749 ppm2 8.187 CV 1 ASSI { 1413} (( segid " " and resid 103 and name HG13)) (( segid " " and resid 103 and name HN )) 3.100 1.200 1.200 peak 1413 spectrum 3 weight .10000E+01 volume .11027E-02 ppm1 1.170 ppm2 8.187 CV 1 ASSI { 1414} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 103 and name HN )) 2.600 .900 .900 peak 1414 spectrum 3 weight .10000E+01 volume .29420E-02 ppm1 .998 ppm2 8.187 CV 1 ASSI { 1417} (( segid " " and resid 105 and name HN )) (( segid " " and resid 103 and name HN )) 3.600 1.600 1.600 peak 1417 spectrum 3 weight .10000E+01 volume .44774E-03 ppm1 8.472 ppm2 8.185 CV 1 ASSI { 1418} (( segid " " and resid 100 and name HA )) (( segid " " and resid 104 and name HN )) 3.200 1.300 1.300 peak 1418 spectrum 3 weight .10000E+01 volume .91358E-03 ppm1 3.996 ppm2 8.608 CV 1 ASSI { 1419} (( segid " " and resid 101 and name HA )) (( segid " " and resid 104 and name HN )) 3.000 1.100 1.100 peak 1419 spectrum 3 weight .10000E+01 volume .13528E-02 ppm1 4.133 ppm2 8.608 CV 1 ASSI { 1420} (( segid " " and resid 102 and name HA )) (( segid " " and resid 104 and name HN )) 3.500 1.500 1.500 peak 1420 spectrum 3 weight .10000E+01 volume .54103E-03 ppm1 3.836 ppm2 8.608 CV 1 ASSI { 1421} (( segid " " and resid 103 and name HB )) (( segid " " and resid 104 and name HN )) 2.700 .900 .900 peak 1421 spectrum 3 weight .10000E+01 volume .23094E-02 ppm1 2.176 ppm2 8.610 CV 1 ASSI { 1422} ( segid " " and resid 103 and name HD1%) (( segid " " and resid 104 and name HN )) 3.100 1.200 1.200 peak 1422 spectrum 3 weight .10000E+01 volume .10743E-02 ppm1 .931 ppm2 8.607 CV 1 ASSI { 1423} (( segid " " and resid 103 and name HG12)) (( segid " " and resid 104 and name HN )) 3.300 1.400 1.400 peak 1423 spectrum 3 weight .10000E+01 volume .75840E-03 ppm1 1.749 ppm2 8.608 CV 1 ASSI { 1424} (( segid " " and resid 103 and name HG13)) (( segid " " and resid 104 and name HN )) 3.600 1.600 1.600 peak 1424 spectrum 3 weight .10000E+01 volume .47070E-03 ppm1 1.170 ppm2 8.606 CV 1 ASSI { 1425} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 104 and name HN )) 2.900 1.100 1.100 peak 1425 spectrum 3 weight .10000E+01 volume .16087E-02 ppm1 .997 ppm2 8.607 CV 1 ASSI { 1426} (( segid " " and resid 103 and name HN )) (( segid " " and resid 104 and name HN )) 2.900 1.100 1.100 peak 1426 spectrum 3 weight .10000E+01 volume .15149E-02 ppm1 8.189 ppm2 8.607 CV 1 ASSI { 1427} (( segid " " and resid 104 and name HA )) (( segid " " and resid 104 and name HN )) 2.800 1.000 1.000 peak 1427 spectrum 3 weight .10000E+01 volume .19885E-02 ppm1 4.871 ppm2 8.608 CV 1 ASSI { 1428} (( segid " " and resid 104 and name HB2 )) (( segid " " and resid 104 and name HN )) 2.700 .900 .900 peak 1428 spectrum 3 weight .10000E+01 volume .26554E-02 ppm1 2.902 ppm2 8.608 CV 1 ASSI { 1429} (( segid " " and resid 104 and name HB3 )) (( segid " " and resid 104 and name HN )) 2.600 .900 .900 peak 1429 spectrum 3 weight .10000E+01 volume .29143E-02 ppm1 2.867 ppm2 8.607 CV 1 ASSI { 1432} ( segid " " and resid 72 and name HD2%) (( segid " " and resid 104 and name HD21)) 3.200 1.300 1.300 peak 1432 spectrum 3 weight .10000E+01 volume .92104E-03 ppm1 .967 ppm2 7.346 CV 1 OR { 1432} ( segid " " and resid 72 and name HD1%) (( segid " " and resid 104 and name HD21)) ASSI { 1433} ( segid " " and resid 72 and name HD2%) (( segid " " and resid 104 and name HD22)) 3.000 1.100 1.100 peak 1433 spectrum 3 weight .10000E+01 volume .13337E-02 ppm1 .967 ppm2 6.195 CV 1 OR { 1433} ( segid " " and resid 72 and name HD1%) (( segid " " and resid 104 and name HD22)) ASSI { 1434} (( segid " " and resid 101 and name HA )) (( segid " " and resid 104 and name HD21)) 3.400 1.500 1.500 peak 1434 spectrum 3 weight .10000E+01 volume .58067E-03 ppm1 4.134 ppm2 7.343 CV 1 ASSI { 1435} (( segid " " and resid 104 and name HB2 )) (( segid " " and resid 104 and name HD21)) 3.100 1.200 1.200 peak 1435 spectrum 3 weight .10000E+01 volume .11226E-02 ppm1 2.902 ppm2 7.344 CV 1 ASSI { 1436} (( segid " " and resid 104 and name HB3 )) (( segid " " and resid 104 and name HD21)) 3.000 1.100 1.100 peak 1436 spectrum 3 weight .10000E+01 volume .12780E-02 ppm1 2.865 ppm2 7.344 CV 1 ASSI { 1438} (( segid " " and resid 104 and name HB3 )) (( segid " " and resid 104 and name HD22)) 3.000 1.100 1.100 peak 1438 spectrum 3 weight .10000E+01 volume .13693E-02 ppm1 2.867 ppm2 6.194 CV 1 ASSI { 1443} (( segid " " and resid 101 and name HA )) (( segid " " and resid 105 and name HN )) 2.500 .800 .800 peak 1443 spectrum 3 weight .10000E+01 volume .40647E-02 ppm1 4.137 ppm2 8.470 CV 1 ASSI { 1444} (( segid " " and resid 102 and name HA )) (( segid " " and resid 105 and name HN )) 3.300 1.400 1.400 peak 1444 spectrum 3 weight .10000E+01 volume .75616E-03 ppm1 3.840 ppm2 8.470 CV 1 ASSI { 1445} (( segid " " and resid 104 and name HA )) (( segid " " and resid 105 and name HN )) 3.200 1.300 1.300 peak 1445 spectrum 3 weight .10000E+01 volume .86765E-03 ppm1 4.872 ppm2 8.470 CV 1 ASSI { 1446} (( segid " " and resid 104 and name HB2 )) (( segid " " and resid 105 and name HN )) 2.800 1.000 1.000 peak 1446 spectrum 3 weight .10000E+01 volume .21189E-02 ppm1 2.904 ppm2 8.470 CV 1 ASSI { 1447} (( segid " " and resid 104 and name HB3 )) (( segid " " and resid 105 and name HN )) 2.800 1.000 1.000 peak 1447 spectrum 3 weight .10000E+01 volume .21536E-02 ppm1 2.867 ppm2 8.470 CV 1 ASSI { 1448} (( segid " " and resid 104 and name HN )) (( segid " " and resid 105 and name HN )) 2.600 .800 .800 peak 1448 spectrum 3 weight .10000E+01 volume .31211E-02 ppm1 8.606 ppm2 8.469 CV 1 ASSI { 1449} (( segid " " and resid 105 and name HA )) (( segid " " and resid 105 and name HN )) 2.500 .800 .800 peak 1449 spectrum 3 weight .10000E+01 volume .41982E-02 ppm1 4.401 ppm2 8.470 CV 1 ASSI { 1450} (( segid " " and resid 105 and name HB2 )) (( segid " " and resid 105 and name HN )) 2.300 .600 .600 peak 1450 spectrum 3 weight .10000E+01 volume .70592E-02 ppm1 4.089 ppm2 8.470 CV 1 OR { 1450} (( segid " " and resid 105 and name HB3 )) (( segid " " and resid 105 and name HN )) ASSI { 1454} (( segid " " and resid 102 and name HA )) (( segid " " and resid 106 and name HN )) 3.400 1.500 1.500 peak 1454 spectrum 3 weight .10000E+01 volume .60071E-03 ppm1 3.843 ppm2 8.372 CV 1 ASSI { 1455} ( segid " " and resid 102 and name HG2%) (( segid " " and resid 106 and name HN )) 3.400 1.400 1.400 peak 1455 spectrum 3 weight .10000E+01 volume .66806E-03 ppm1 1.048 ppm2 8.376 CV 1 ASSI { 1456} (( segid " " and resid 103 and name HA )) (( segid " " and resid 106 and name HN )) 3.600 1.600 1.600 peak 1456 spectrum 3 weight .10000E+01 volume .47240E-03 ppm1 3.772 ppm2 8.372 CV 1 ASSI { 1457} (( segid " " and resid 104 and name HN )) (( segid " " and resid 106 and name HN )) 3.400 1.500 1.500 peak 1457 spectrum 3 weight .10000E+01 volume .57956E-03 ppm1 8.613 ppm2 8.375 CV 1 ASSI { 1458} (( segid " " and resid 105 and name HA )) (( segid " " and resid 106 and name HN )) 3.200 1.300 1.300 peak 1458 spectrum 3 weight .10000E+01 volume .92327E-03 ppm1 4.400 ppm2 8.377 CV 1 ASSI { 1459} (( segid " " and resid 105 and name HB3 )) (( segid " " and resid 106 and name HN )) 2.500 .800 .800 peak 1459 spectrum 3 weight .10000E+01 volume .37980E-02 ppm1 4.087 ppm2 8.374 CV 1 OR { 1459} (( segid " " and resid 105 and name HB2 )) (( segid " " and resid 106 and name HN )) ASSI { 1460} (( segid " " and resid 105 and name HN )) (( segid " " and resid 106 and name HN )) 2.600 .900 .900 peak 1460 spectrum 3 weight .10000E+01 volume .29578E-02 ppm1 8.471 ppm2 8.376 CV 1 ASSI { 1462} (( segid " " and resid 106 and name HA )) (( segid " " and resid 106 and name HN )) 2.400 .700 .700 peak 1462 spectrum 3 weight .10000E+01 volume .47146E-02 ppm1 4.110 ppm2 8.374 CV 1 ASSI { 1463} (( segid " " and resid 106 and name HB2 )) (( segid " " and resid 106 and name HN )) 2.700 .900 .900 peak 1463 spectrum 3 weight .10000E+01 volume .24008E-02 ppm1 2.098 ppm2 8.375 CV 1 ASSI { 1464} (( segid " " and resid 106 and name HB3 )) (( segid " " and resid 106 and name HN )) 2.700 .900 .900 peak 1464 spectrum 3 weight .10000E+01 volume .24218E-02 ppm1 1.876 ppm2 8.375 CV 1 ASSI { 1465} (( segid " " and resid 106 and name HD2 )) (( segid " " and resid 106 and name HN )) 3.300 1.400 1.400 peak 1465 spectrum 3 weight .10000E+01 volume .71242E-03 ppm1 1.717 ppm2 8.377 CV 1 OR { 1465} (( segid " " and resid 106 and name HD3 )) (( segid " " and resid 106 and name HN )) ASSI { 1466} (( segid " " and resid 106 and name HE3 )) (( segid " " and resid 106 and name HN )) 3.500 1.600 1.600 peak 1466 spectrum 3 weight .10000E+01 volume .49320E-03 ppm1 2.944 ppm2 8.377 CV 1 OR { 1466} (( segid " " and resid 106 and name HE2 )) (( segid " " and resid 106 and name HN )) ASSI { 1467} (( segid " " and resid 106 and name HG3 )) (( segid " " and resid 106 and name HN )) 3.100 1.200 1.200 peak 1467 spectrum 3 weight .10000E+01 volume .11608E-02 ppm1 1.426 ppm2 8.375 CV 1 OR { 1467} (( segid " " and resid 106 and name HG2 )) (( segid " " and resid 106 and name HN )) ASSI { 1470} ( segid " " and resid 28 and name HE% ) (( segid " " and resid 107 and name HN )) 3.400 1.500 1.500 peak 1470 spectrum 3 weight .10000E+01 volume .61989E-03 ppm1 2.407 ppm2 8.763 CV 1 ASSI { 1471} (( segid " " and resid 103 and name HA )) (( segid " " and resid 107 and name HN )) 3.800 1.800 1.800 peak 1471 spectrum 3 weight .10000E+01 volume .34408E-03 ppm1 3.774 ppm2 8.763 CV 1 ASSI { 1472} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 107 and name HN )) 3.300 1.300 1.300 peak 1472 spectrum 3 weight .10000E+01 volume .78996E-03 ppm1 .999 ppm2 8.763 CV 1 ASSI { 1473} (( segid " " and resid 104 and name HA )) (( segid " " and resid 107 and name HN )) 3.000 1.200 1.200 peak 1473 spectrum 3 weight .10000E+01 volume .12206E-02 ppm1 4.872 ppm2 8.763 CV 1 ASSI { 1474} (( segid " " and resid 105 and name HA )) (( segid " " and resid 107 and name HN )) 3.600 1.600 1.600 peak 1474 spectrum 3 weight .10000E+01 volume .44471E-03 ppm1 4.400 ppm2 8.764 CV 1 ASSI { 1475} (( segid " " and resid 105 and name HN )) (( segid " " and resid 107 and name HN )) 3.200 1.300 1.300 peak 1475 spectrum 3 weight .10000E+01 volume .87243E-03 ppm1 8.478 ppm2 8.762 CV 1 ASSI { 1476} (( segid " " and resid 106 and name HA )) (( segid " " and resid 107 and name HN )) 3.100 1.200 1.200 peak 1476 spectrum 3 weight .10000E+01 volume .10383E-02 ppm1 4.110 ppm2 8.763 CV 1 ASSI { 1477} (( segid " " and resid 106 and name HB2 )) (( segid " " and resid 107 and name HN )) 3.100 1.200 1.200 peak 1477 spectrum 3 weight .10000E+01 volume .10600E-02 ppm1 2.098 ppm2 8.763 CV 1 ASSI { 1478} (( segid " " and resid 106 and name HB3 )) (( segid " " and resid 107 and name HN )) 3.300 1.400 1.400 peak 1478 spectrum 3 weight .10000E+01 volume .71055E-03 ppm1 1.877 ppm2 8.764 CV 1 ASSI { 1479} (( segid " " and resid 106 and name HD2 )) (( segid " " and resid 107 and name HN )) 3.600 1.600 1.600 peak 1479 spectrum 3 weight .10000E+01 volume .44876E-03 ppm1 1.716 ppm2 8.763 CV 1 OR { 1479} (( segid " " and resid 106 and name HD3 )) (( segid " " and resid 107 and name HN )) ASSI { 1480} (( segid " " and resid 106 and name HG3 )) (( segid " " and resid 107 and name HN )) 3.600 1.600 1.600 peak 1480 spectrum 3 weight .10000E+01 volume .45082E-03 ppm1 1.426 ppm2 8.764 CV 1 OR { 1480} (( segid " " and resid 106 and name HG2 )) (( segid " " and resid 107 and name HN )) ASSI { 1481} (( segid " " and resid 106 and name HN )) (( segid " " and resid 107 and name HN )) 2.700 .900 .900 peak 1481 spectrum 3 weight .10000E+01 volume .23831E-02 ppm1 8.374 ppm2 8.762 CV 1 ASSI { 1482} (( segid " " and resid 107 and name HA )) (( segid " " and resid 107 and name HN )) 2.900 1.100 1.100 peak 1482 spectrum 3 weight .10000E+01 volume .15898E-02 ppm1 4.514 ppm2 8.763 CV 1 ASSI { 1483} (( segid " " and resid 107 and name HB2 )) (( segid " " and resid 107 and name HN )) 2.800 1.000 1.000 peak 1483 spectrum 3 weight .10000E+01 volume .19572E-02 ppm1 3.649 ppm2 8.763 CV 1 ASSI { 1484} (( segid " " and resid 107 and name HB3 )) (( segid " " and resid 107 and name HN )) 2.800 1.000 1.000 peak 1484 spectrum 3 weight .10000E+01 volume .18655E-02 ppm1 3.583 ppm2 8.763 CV 1 ASSI { 1487} ( segid " " and resid 61 and name HD1%) (( segid " " and resid 107 and name HE1 )) 3.200 1.300 1.300 peak 1487 spectrum 3 weight .10000E+01 volume .95469E-03 ppm1 .983 ppm2 10.249 CV 1 ASSI { 1488} ( segid " " and resid 61 and name HD2%) (( segid " " and resid 107 and name HE1 )) 3.600 1.600 1.600 peak 1488 spectrum 3 weight .10000E+01 volume .45120E-03 ppm1 .851 ppm2 10.248 CV 1 ASSI { 1489} (( segid " " and resid 65 and name HB2 )) (( segid " " and resid 107 and name HE1 )) 3.300 1.300 1.300 peak 1489 spectrum 3 weight .10000E+01 volume .77736E-03 ppm1 3.004 ppm2 10.249 CV 1 ASSI { 1490} (( segid " " and resid 65 and name HB3 )) (( segid " " and resid 107 and name HE1 )) 3.600 1.600 1.600 peak 1490 spectrum 3 weight .10000E+01 volume .43976E-03 ppm1 2.806 ppm2 10.248 CV 1 ASSI { 1491} (( segid " " and resid 68 and name HD3 )) (( segid " " and resid 107 and name HE1 )) 3.600 1.600 1.600 peak 1491 spectrum 3 weight .10000E+01 volume .43976E-03 ppm1 2.806 ppm2 10.248 CV 1 OR { 1491} (( segid " " and resid 68 and name HD2 )) (( segid " " and resid 107 and name HE1 )) ASSI { 1492} (( segid " " and resid 68 and name HE )) (( segid " " and resid 107 and name HE1 )) 2.900 1.100 1.100 peak 1492 spectrum 3 weight .10000E+01 volume .15164E-02 ppm1 5.854 ppm2 10.248 CV 1 ASSI { 1493} (( segid " " and resid 107 and name HA )) (( segid " " and resid 107 and name HE1 )) 3.700 1.700 1.700 peak 1493 spectrum 3 weight .10000E+01 volume .36724E-03 ppm1 4.492 ppm2 10.251 CV 1 ASSI { 1494} (( segid " " and resid 107 and name HB2 )) (( segid " " and resid 107 and name HE1 )) 3.200 1.300 1.300 peak 1494 spectrum 3 weight .10000E+01 volume .95955E-03 ppm1 3.651 ppm2 10.248 CV 1 ASSI { 1495} (( segid " " and resid 107 and name HB3 )) (( segid " " and resid 107 and name HE1 )) 3.400 1.400 1.400 peak 1495 spectrum 3 weight .10000E+01 volume .67713E-03 ppm1 3.583 ppm2 10.248 CV 1 ASSI { 1496} (( segid " " and resid 107 and name HD1 )) (( segid " " and resid 107 and name HE1 )) 2.000 .500 .500 peak 1496 spectrum 3 weight .10000E+01 volume .14611E-01 ppm1 7.296 ppm2 10.249 CV 1 ASSI { 1497} (( segid " " and resid 107 and name HZ2 )) (( segid " " and resid 107 and name HE1 )) 2.300 .700 .700 peak 1497 spectrum 3 weight .10000E+01 volume .62841E-02 ppm1 7.452 ppm2 10.249 CV 1 ASSI { 1498} (( segid " " and resid 108 and name HA )) (( segid " " and resid 107 and name HE1 )) 3.300 1.400 1.400 peak 1498 spectrum 3 weight .10000E+01 volume .76601E-03 ppm1 3.950 ppm2 10.253 CV 1 ASSI { 1499} (( segid " " and resid 111 and name HB3 )) (( segid " " and resid 107 and name HE1 )) 3.200 1.300 1.300 peak 1499 spectrum 3 weight .10000E+01 volume .87371E-03 ppm1 2.012 ppm2 10.249 CV 1 OR { 1499} (( segid " " and resid 111 and name HB2 )) (( segid " " and resid 107 and name HE1 )) ASSI { 1500} (( segid " " and resid 111 and name HE21)) (( segid " " and resid 107 and name HE1 )) 3.200 1.300 1.300 peak 1500 spectrum 3 weight .10000E+01 volume .83154E-03 ppm1 6.000 ppm2 10.248 CV 1 ASSI { 1502} (( segid " " and resid 111 and name HG2 )) (( segid " " and resid 107 and name HE1 )) 2.700 .900 .900 peak 1502 spectrum 3 weight .10000E+01 volume .25254E-02 ppm1 1.909 ppm2 10.249 CV 1 ASSI { 1503} (( segid " " and resid 111 and name HG3 )) (( segid " " and resid 107 and name HE1 )) 2.900 1.000 1.000 peak 1503 spectrum 3 weight .10000E+01 volume .17112E-02 ppm1 1.629 ppm2 10.249 CV 1 ASSI { 1504} (( segid " " and resid 104 and name HA )) (( segid " " and resid 108 and name HN )) 3.200 1.300 1.300 peak 1504 spectrum 3 weight .10000E+01 volume .82959E-03 ppm1 4.871 ppm2 8.191 CV 1 ASSI { 1505} (( segid " " and resid 105 and name HA )) (( segid " " and resid 108 and name HN )) 3.100 1.200 1.200 peak 1505 spectrum 3 weight .10000E+01 volume .11601E-02 ppm1 4.399 ppm2 8.192 CV 1 ASSI { 1506} (( segid " " and resid 106 and name HA )) (( segid " " and resid 108 and name HN )) 3.000 1.200 1.200 peak 1506 spectrum 3 weight .10000E+01 volume .12093E-02 ppm1 4.108 ppm2 8.190 CV 1 ASSI { 1507} (( segid " " and resid 107 and name HA )) (( segid " " and resid 108 and name HN )) 3.300 1.400 1.400 peak 1507 spectrum 3 weight .10000E+01 volume .69688E-03 ppm1 4.513 ppm2 8.192 CV 1 ASSI { 1508} (( segid " " and resid 107 and name HB2 )) (( segid " " and resid 108 and name HN )) 3.100 1.200 1.200 peak 1508 spectrum 3 weight .10000E+01 volume .11756E-02 ppm1 3.650 ppm2 8.188 CV 1 ASSI { 1509} (( segid " " and resid 107 and name HB3 )) (( segid " " and resid 108 and name HN )) 3.000 1.100 1.100 peak 1509 spectrum 3 weight .10000E+01 volume .14065E-02 ppm1 3.584 ppm2 8.188 CV 1 ASSI { 1510} (( segid " " and resid 107 and name HD1 )) (( segid " " and resid 108 and name HN )) 3.400 1.400 1.400 peak 1510 spectrum 3 weight .10000E+01 volume .67716E-03 ppm1 7.291 ppm2 8.190 CV 1 ASSI { 1511} (( segid " " and resid 107 and name HN )) (( segid " " and resid 108 and name HN )) 2.800 1.000 1.000 peak 1511 spectrum 3 weight .10000E+01 volume .19481E-02 ppm1 8.767 ppm2 8.190 CV 1 ASSI { 1512} (( segid " " and resid 108 and name HA )) (( segid " " and resid 108 and name HN )) 2.600 .900 .900 peak 1512 spectrum 3 weight .10000E+01 volume .30739E-02 ppm1 3.948 ppm2 8.192 CV 1 ASSI { 1513} (( segid " " and resid 108 and name HB2 )) (( segid " " and resid 108 and name HN )) 2.500 .800 .800 peak 1513 spectrum 3 weight .10000E+01 volume .43379E-02 ppm1 2.268 ppm2 8.189 CV 1 ASSI { 1514} (( segid " " and resid 108 and name HB3 )) (( segid " " and resid 108 and name HN )) 2.500 .800 .800 peak 1514 spectrum 3 weight .10000E+01 volume .44053E-02 ppm1 2.175 ppm2 8.189 CV 1 ASSI { 1515} (( segid " " and resid 108 and name HG2 )) (( segid " " and resid 108 and name HN )) 2.900 1.000 1.000 peak 1515 spectrum 3 weight .10000E+01 volume .17708E-02 ppm1 2.549 ppm2 8.189 CV 1 ASSI { 1516} (( segid " " and resid 108 and name HG3 )) (( segid " " and resid 108 and name HN )) 2.900 1.000 1.000 peak 1516 spectrum 3 weight .10000E+01 volume .16909E-02 ppm1 2.396 ppm2 8.189 CV 1 ASSI { 1518} (( segid " " and resid 109 and name HN )) (( segid " " and resid 108 and name HN )) 2.700 .900 .900 peak 1518 spectrum 3 weight .10000E+01 volume .26914E-02 ppm1 7.557 ppm2 8.191 CV 1 ASSI { 1519} (( segid " " and resid 105 and name HA )) (( segid " " and resid 109 and name HN )) 3.800 1.800 1.800 peak 1519 spectrum 3 weight .10000E+01 volume .33392E-03 ppm1 4.398 ppm2 7.562 CV 1 ASSI { 1520} (( segid " " and resid 106 and name HA )) (( segid " " and resid 109 and name HN )) 2.600 .900 .900 peak 1520 spectrum 3 weight .10000E+01 volume .30146E-02 ppm1 4.117 ppm2 7.560 CV 1 ASSI { 1521} (( segid " " and resid 107 and name HN )) (( segid " " and resid 109 and name HN )) 3.500 1.600 1.600 peak 1521 spectrum 3 weight .10000E+01 volume .49357E-03 ppm1 8.765 ppm2 7.560 CV 1 ASSI { 1522} (( segid " " and resid 108 and name HA )) (( segid " " and resid 109 and name HN )) 3.100 1.200 1.200 peak 1522 spectrum 3 weight .10000E+01 volume .10906E-02 ppm1 3.948 ppm2 7.561 CV 1 ASSI { 1523} (( segid " " and resid 108 and name HB2 )) (( segid " " and resid 109 and name HN )) 3.000 1.100 1.100 peak 1523 spectrum 3 weight .10000E+01 volume .14262E-02 ppm1 2.267 ppm2 7.561 CV 1 ASSI { 1524} (( segid " " and resid 108 and name HB3 )) (( segid " " and resid 109 and name HN )) 3.000 1.200 1.200 peak 1524 spectrum 3 weight .10000E+01 volume .12364E-02 ppm1 2.175 ppm2 7.561 CV 1 ASSI { 1526} (( segid " " and resid 109 and name HA )) (( segid " " and resid 109 and name HN )) 2.600 .800 .800 peak 1526 spectrum 3 weight .10000E+01 volume .32850E-02 ppm1 4.088 ppm2 7.561 CV 1 ASSI { 1527} (( segid " " and resid 109 and name HB2 )) (( segid " " and resid 109 and name HN )) 2.400 .700 .700 peak 1527 spectrum 3 weight .10000E+01 volume .47047E-02 ppm1 2.082 ppm2 7.560 CV 1 OR { 1527} (( segid " " and resid 109 and name HB3 )) (( segid " " and resid 109 and name HN )) ASSI { 1528} (( segid " " and resid 109 and name HD3 )) (( segid " " and resid 109 and name HN )) 3.300 1.400 1.400 peak 1528 spectrum 3 weight .10000E+01 volume .72922E-03 ppm1 1.725 ppm2 7.560 CV 1 OR { 1528} (( segid " " and resid 109 and name HD2 )) (( segid " " and resid 109 and name HN )) ASSI { 1529} (( segid " " and resid 109 and name HG2 )) (( segid " " and resid 109 and name HN )) 3.100 1.200 1.200 peak 1529 spectrum 3 weight .10000E+01 volume .10149E-02 ppm1 1.597 ppm2 7.560 CV 1 ASSI { 1530} (( segid " " and resid 109 and name HG3 )) (( segid " " and resid 109 and name HN )) 3.500 1.500 1.500 peak 1530 spectrum 3 weight .10000E+01 volume .54083E-03 ppm1 1.449 ppm2 7.560 CV 1 ASSI { 1533} (( segid " " and resid 111 and name HN )) (( segid " " and resid 109 and name HN )) 3.400 1.400 1.400 peak 1533 spectrum 3 weight .10000E+01 volume .66699E-03 ppm1 7.909 ppm2 7.560 CV 1 ASSI { 1534} ( segid " " and resid 32 and name HE% ) (( segid " " and resid 110 and name HN )) 2.600 .800 .800 peak 1534 spectrum 3 weight .10000E+01 volume .32739E-02 ppm1 2.112 ppm2 8.375 CV 1 ASSI { 1535} (( segid " " and resid 32 and name HG3 )) (( segid " " and resid 110 and name HN )) 3.600 1.600 1.600 peak 1535 spectrum 3 weight .10000E+01 volume .46290E-03 ppm1 2.728 ppm2 8.376 CV 1 OR { 1535} (( segid " " and resid 32 and name HG2 )) (( segid " " and resid 110 and name HN )) ASSI { 1536} (( segid " " and resid 106 and name HA )) (( segid " " and resid 110 and name HN )) 3.000 1.100 1.100 peak 1536 spectrum 3 weight .10000E+01 volume .13004E-02 ppm1 4.119 ppm2 8.377 CV 1 ASSI { 1537} (( segid " " and resid 107 and name HA )) (( segid " " and resid 110 and name HN )) 3.100 1.200 1.200 peak 1537 spectrum 3 weight .10000E+01 volume .10468E-02 ppm1 4.514 ppm2 8.377 CV 1 ASSI { 1538} (( segid " " and resid 108 and name HN )) (( segid " " and resid 110 and name HN )) 3.600 1.600 1.600 peak 1538 spectrum 3 weight .10000E+01 volume .44582E-03 ppm1 8.188 ppm2 8.376 CV 1 ASSI { 1539} (( segid " " and resid 109 and name HA )) (( segid " " and resid 110 and name HN )) 3.000 1.100 1.100 peak 1539 spectrum 3 weight .10000E+01 volume .12924E-02 ppm1 4.088 ppm2 8.377 CV 1 ASSI { 1540} (( segid " " and resid 109 and name HB2 )) (( segid " " and resid 110 and name HN )) 2.600 .900 .900 peak 1540 spectrum 3 weight .10000E+01 volume .29947E-02 ppm1 2.082 ppm2 8.375 CV 1 OR { 1540} (( segid " " and resid 109 and name HB3 )) (( segid " " and resid 110 and name HN )) ASSI { 1541} (( segid " " and resid 109 and name HG2 )) (( segid " " and resid 110 and name HN )) 3.200 1.300 1.300 peak 1541 spectrum 3 weight .10000E+01 volume .82315E-03 ppm1 1.598 ppm2 8.376 CV 1 ASSI { 1542} (( segid " " and resid 109 and name HN )) (( segid " " and resid 110 and name HN )) 2.700 .900 .900 peak 1542 spectrum 3 weight .10000E+01 volume .23154E-02 ppm1 7.561 ppm2 8.378 CV 1 ASSI { 1543} (( segid " " and resid 110 and name HA )) (( segid " " and resid 110 and name HN )) 2.700 .900 .900 peak 1543 spectrum 3 weight .10000E+01 volume .23686E-02 ppm1 3.236 ppm2 8.375 CV 1 ASSI { 1544} (( segid " " and resid 110 and name HB )) (( segid " " and resid 110 and name HN )) 2.500 .800 .800 peak 1544 spectrum 3 weight .10000E+01 volume .36019E-02 ppm1 2.151 ppm2 8.375 CV 1 ASSI { 1545} ( segid " " and resid 110 and name HG1%) (( segid " " and resid 110 and name HN )) 2.600 .800 .800 peak 1545 spectrum 3 weight .10000E+01 volume .34468E-02 ppm1 .949 ppm2 8.373 CV 1 ASSI { 1546} ( segid " " and resid 110 and name HG2%) (( segid " " and resid 110 and name HN )) 2.800 1.000 1.000 peak 1546 spectrum 3 weight .10000E+01 volume .19145E-02 ppm1 .661 ppm2 8.373 CV 1 ASSI { 1548} (( segid " " and resid 111 and name HN )) (( segid " " and resid 110 and name HN )) 2.800 1.000 1.000 peak 1548 spectrum 3 weight .10000E+01 volume .18300E-02 ppm1 7.902 ppm2 8.376 CV 1 ASSI { 1549} (( segid " " and resid 112 and name HN )) (( segid " " and resid 110 and name HN )) 3.000 1.100 1.100 peak 1549 spectrum 3 weight .10000E+01 volume .12455E-02 ppm1 7.876 ppm2 8.376 CV 1 ASSI { 1550} ( segid " " and resid 113 and name HD2%) (( segid " " and resid 110 and name HN )) 2.900 1.100 1.100 peak 1550 spectrum 3 weight .10000E+01 volume .15667E-02 ppm1 .815 ppm2 8.376 CV 1 OR { 1550} ( segid " " and resid 113 and name HD1%) (( segid " " and resid 110 and name HN )) ASSI { 1551} (( segid " " and resid 107 and name HA )) (( segid " " and resid 111 and name HN )) 3.600 1.600 1.600 peak 1551 spectrum 3 weight .10000E+01 volume .47567E-03 ppm1 4.516 ppm2 7.907 CV 1 ASSI { 1552} (( segid " " and resid 108 and name HA )) (( segid " " and resid 111 and name HN )) 3.200 1.200 1.200 peak 1552 spectrum 3 weight .10000E+01 volume .98917E-03 ppm1 3.949 ppm2 7.906 CV 1 ASSI { 1554} (( segid " " and resid 110 and name HA )) (( segid " " and resid 111 and name HN )) 3.500 1.500 1.500 peak 1554 spectrum 3 weight .10000E+01 volume .51850E-03 ppm1 3.234 ppm2 7.911 CV 1 ASSI { 1555} (( segid " " and resid 110 and name HB )) (( segid " " and resid 111 and name HN )) 2.800 1.000 1.000 peak 1555 spectrum 3 weight .10000E+01 volume .18978E-02 ppm1 2.153 ppm2 7.909 CV 1 ASSI { 1556} ( segid " " and resid 110 and name HG1%) (( segid " " and resid 111 and name HN )) 3.100 1.200 1.200 peak 1556 spectrum 3 weight .10000E+01 volume .11421E-02 ppm1 .951 ppm2 7.909 CV 1 ASSI { 1557} ( segid " " and resid 110 and name HG2%) (( segid " " and resid 111 and name HN )) 3.100 1.200 1.200 peak 1557 spectrum 3 weight .10000E+01 volume .10098E-02 ppm1 .660 ppm2 7.909 CV 1 ASSI { 1559} (( segid " " and resid 111 and name HA )) (( segid " " and resid 111 and name HN )) 2.800 1.000 1.000 peak 1559 spectrum 3 weight .10000E+01 volume .18214E-02 ppm1 3.719 ppm2 7.909 CV 1 ASSI { 1560} (( segid " " and resid 111 and name HB2 )) (( segid " " and resid 111 and name HN )) 2.700 .900 .900 peak 1560 spectrum 3 weight .10000E+01 volume .24476E-02 ppm1 2.012 ppm2 7.909 CV 1 OR { 1560} (( segid " " and resid 111 and name HB3 )) (( segid " " and resid 111 and name HN )) ASSI { 1561} (( segid " " and resid 111 and name HG2 )) (( segid " " and resid 111 and name HN )) 2.800 1.000 1.000 peak 1561 spectrum 3 weight .10000E+01 volume .21218E-02 ppm1 1.923 ppm2 7.910 CV 1 ASSI { 1562} (( segid " " and resid 111 and name HG3 )) (( segid " " and resid 111 and name HN )) 2.900 1.000 1.000 peak 1562 spectrum 3 weight .10000E+01 volume .17611E-02 ppm1 1.621 ppm2 7.909 CV 1 ASSI { 1566} ( segid " " and resid 61 and name HD1%) (( segid " " and resid 111 and name HE21)) 3.100 1.200 1.200 peak 1566 spectrum 3 weight .10000E+01 volume .11149E-02 ppm1 .982 ppm2 5.985 CV 1 ASSI { 1567} ( segid " " and resid 61 and name HD1%) (( segid " " and resid 111 and name HE22)) 3.500 1.500 1.500 peak 1567 spectrum 3 weight .10000E+01 volume .54132E-03 ppm1 .977 ppm2 5.628 CV 1 ASSI { 1568} ( segid " " and resid 61 and name HD2%) (( segid " " and resid 111 and name HE21)) 3.400 1.400 1.400 peak 1568 spectrum 3 weight .10000E+01 volume .62990E-03 ppm1 .847 ppm2 5.985 CV 1 ASSI { 1569} ( segid " " and resid 61 and name HD2%) (( segid " " and resid 111 and name HE22)) 3.500 1.600 1.600 peak 1569 spectrum 3 weight .10000E+01 volume .48595E-03 ppm1 .845 ppm2 5.625 CV 1 ASSI { 1570} (( segid " " and resid 61 and name HG )) (( segid " " and resid 111 and name HE21)) 3.600 1.600 1.600 peak 1570 spectrum 3 weight .10000E+01 volume .45294E-03 ppm1 2.175 ppm2 5.986 CV 1 ASSI { 1571} (( segid " " and resid 61 and name HG )) (( segid " " and resid 111 and name HE22)) 3.500 1.600 1.600 peak 1571 spectrum 3 weight .10000E+01 volume .48530E-03 ppm1 2.175 ppm2 5.626 CV 1 ASSI { 1572} (( segid " " and resid 107 and name HZ2 )) (( segid " " and resid 111 and name HE21)) 3.000 1.100 1.100 peak 1572 spectrum 3 weight .10000E+01 volume .13274E-02 ppm1 7.453 ppm2 5.988 CV 1 ASSI { 1574} (( segid " " and resid 111 and name HA )) (( segid " " and resid 111 and name HE21)) 3.600 1.600 1.600 peak 1574 spectrum 3 weight .10000E+01 volume .44720E-03 ppm1 3.703 ppm2 5.982 CV 1 ASSI { 1575} (( segid " " and resid 111 and name HB3 )) (( segid " " and resid 111 and name HE21)) 3.600 1.700 1.700 peak 1575 spectrum 3 weight .10000E+01 volume .41176E-03 ppm1 2.011 ppm2 5.983 CV 1 OR { 1575} (( segid " " and resid 111 and name HB2 )) (( segid " " and resid 111 and name HE21)) ASSI { 1576} (( segid " " and resid 111 and name HB3 )) (( segid " " and resid 111 and name HE22)) 3.500 1.500 1.500 peak 1576 spectrum 3 weight .10000E+01 volume .56000E-03 ppm1 2.011 ppm2 5.624 CV 1 OR { 1576} (( segid " " and resid 111 and name HB2 )) (( segid " " and resid 111 and name HE22)) ASSI { 1579} (( segid " " and resid 111 and name HE22)) (( segid " " and resid 111 and name HE21)) 1.800 .400 .400 peak 1579 spectrum 3 weight .10000E+01 volume .27895E-01 ppm1 5.631 ppm2 5.982 CV 1 ASSI { 1581} (( segid " " and resid 111 and name HG2 )) (( segid " " and resid 111 and name HE21)) 3.500 1.500 1.500 peak 1581 spectrum 3 weight .10000E+01 volume .51490E-03 ppm1 1.924 ppm2 5.983 CV 1 ASSI { 1582} (( segid " " and resid 111 and name HG2 )) (( segid " " and resid 111 and name HE22)) 3.200 1.300 1.300 peak 1582 spectrum 3 weight .10000E+01 volume .84089E-03 ppm1 1.923 ppm2 5.624 CV 1 ASSI { 1583} (( segid " " and resid 111 and name HG3 )) (( segid " " and resid 111 and name HE21)) 3.000 1.100 1.100 peak 1583 spectrum 3 weight .10000E+01 volume .14577E-02 ppm1 1.623 ppm2 5.982 CV 1 ASSI { 1584} (( segid " " and resid 111 and name HG3 )) (( segid " " and resid 111 and name HE22)) 3.000 1.100 1.100 peak 1584 spectrum 3 weight .10000E+01 volume .13184E-02 ppm1 1.622 ppm2 5.624 CV 1 ASSI { 1585} (( segid " " and resid 108 and name HA )) (( segid " " and resid 112 and name HN )) 3.300 1.400 1.400 peak 1585 spectrum 3 weight .10000E+01 volume .70539E-03 ppm1 3.946 ppm2 7.877 CV 1 ASSI { 1586} (( segid " " and resid 109 and name HA )) (( segid " " and resid 112 and name HN )) 3.000 1.100 1.100 peak 1586 spectrum 3 weight .10000E+01 volume .13598E-02 ppm1 4.083 ppm2 7.876 CV 1 ASSI { 1588} (( segid " " and resid 111 and name HA )) (( segid " " and resid 112 and name HN )) 3.300 1.400 1.400 peak 1588 spectrum 3 weight .10000E+01 volume .75848E-03 ppm1 3.718 ppm2 7.877 CV 1 ASSI { 1589} (( segid " " and resid 111 and name HB2 )) (( segid " " and resid 112 and name HN )) 2.700 .900 .900 peak 1589 spectrum 3 weight .10000E+01 volume .22706E-02 ppm1 2.008 ppm2 7.875 CV 1 OR { 1589} (( segid " " and resid 111 and name HB3 )) (( segid " " and resid 112 and name HN )) ASSI { 1590} (( segid " " and resid 111 and name HG2 )) (( segid " " and resid 112 and name HN )) 3.100 1.200 1.200 peak 1590 spectrum 3 weight .10000E+01 volume .11341E-02 ppm1 1.921 ppm2 7.875 CV 1 ASSI { 1591} (( segid " " and resid 111 and name HG3 )) (( segid " " and resid 112 and name HN )) 3.300 1.300 1.300 peak 1591 spectrum 3 weight .10000E+01 volume .79489E-03 ppm1 1.621 ppm2 7.875 CV 1 ASSI { 1592} (( segid " " and resid 111 and name HN )) (( segid " " and resid 112 and name HN )) 2.400 .700 .700 peak 1592 spectrum 3 weight .10000E+01 volume .56471E-02 ppm1 7.906 ppm2 7.875 CV 1 ASSI { 1593} (( segid " " and resid 112 and name HA )) (( segid " " and resid 112 and name HN )) 2.600 .800 .800 peak 1593 spectrum 3 weight .10000E+01 volume .34570E-02 ppm1 4.168 ppm2 7.876 CV 1 ASSI { 1594} (( segid " " and resid 112 and name HB2 )) (( segid " " and resid 112 and name HN )) 2.600 .900 .900 peak 1594 spectrum 3 weight .10000E+01 volume .29873E-02 ppm1 2.266 ppm2 7.876 CV 1 ASSI { 1595} (( segid " " and resid 112 and name HB3 )) (( segid " " and resid 112 and name HN )) 2.600 .800 .800 peak 1595 spectrum 3 weight .10000E+01 volume .32589E-02 ppm1 2.152 ppm2 7.876 CV 1 ASSI { 1596} (( segid " " and resid 112 and name HG2 )) (( segid " " and resid 112 and name HN )) 2.700 .900 .900 peak 1596 spectrum 3 weight .10000E+01 volume .26525E-02 ppm1 2.660 ppm2 7.871 CV 1 ASSI { 1597} (( segid " " and resid 112 and name HG3 )) (( segid " " and resid 112 and name HN )) 2.700 .900 .900 peak 1597 spectrum 3 weight .10000E+01 volume .22501E-02 ppm1 2.429 ppm2 7.871 CV 1 ASSI { 1599} ( segid " " and resid 113 and name HD2%) (( segid " " and resid 112 and name HN )) 3.300 1.300 1.300 peak 1599 spectrum 3 weight .10000E+01 volume .80395E-03 ppm1 .816 ppm2 7.875 CV 1 OR { 1599} ( segid " " and resid 113 and name HD1%) (( segid " " and resid 112 and name HN )) ASSI { 1600} (( segid " " and resid 113 and name HG )) (( segid " " and resid 112 and name HN )) 3.600 1.600 1.600 peak 1600 spectrum 3 weight .10000E+01 volume .44120E-03 ppm1 1.361 ppm2 7.873 CV 1 ASSI { 1601} (( segid " " and resid 113 and name HN )) (( segid " " and resid 112 and name HN )) 2.700 .900 .900 peak 1601 spectrum 3 weight .10000E+01 volume .22786E-02 ppm1 8.035 ppm2 7.875 CV 1 ASSI { 1602} (( segid " " and resid 114 and name HN )) (( segid " " and resid 112 and name HN )) 2.900 1.000 1.000 peak 1602 spectrum 3 weight .10000E+01 volume .16464E-02 ppm1 7.828 ppm2 7.875 CV 1 ASSI { 1603} (( segid " " and resid 112 and name HB2 )) (( segid " " and resid 112 and name HE21)) 3.500 1.600 1.600 peak 1603 spectrum 3 weight .10000E+01 volume .49223E-03 ppm1 2.266 ppm2 7.532 CV 1 ASSI { 1604} (( segid " " and resid 112 and name HB2 )) (( segid " " and resid 112 and name HE22)) 3.600 1.600 1.600 peak 1604 spectrum 3 weight .10000E+01 volume .48134E-03 ppm1 2.267 ppm2 6.824 CV 1 ASSI { 1605} (( segid " " and resid 112 and name HB3 )) (( segid " " and resid 112 and name HE21)) 3.400 1.400 1.400 peak 1605 spectrum 3 weight .10000E+01 volume .65654E-03 ppm1 2.152 ppm2 7.532 CV 1 ASSI { 1606} (( segid " " and resid 112 and name HB3 )) (( segid " " and resid 112 and name HE22)) 3.700 1.700 1.700 peak 1606 spectrum 3 weight .10000E+01 volume .40948E-03 ppm1 2.150 ppm2 6.823 CV 1 ASSI { 1611} (( segid " " and resid 112 and name HG2 )) (( segid " " and resid 112 and name HE21)) 2.900 1.000 1.000 peak 1611 spectrum 3 weight .10000E+01 volume .16484E-02 ppm1 2.661 ppm2 7.531 CV 1 ASSI { 1612} (( segid " " and resid 112 and name HG2 )) (( segid " " and resid 112 and name HE22)) 3.100 1.200 1.200 peak 1612 spectrum 3 weight .10000E+01 volume .10476E-02 ppm1 2.660 ppm2 6.828 CV 1 ASSI { 1613} (( segid " " and resid 112 and name HG3 )) (( segid " " and resid 112 and name HE21)) 3.100 1.200 1.200 peak 1613 spectrum 3 weight .10000E+01 volume .11304E-02 ppm1 2.429 ppm2 7.533 CV 1 ASSI { 1614} (( segid " " and resid 112 and name HG3 )) (( segid " " and resid 112 and name HE22)) 3.500 1.500 1.500 peak 1614 spectrum 3 weight .10000E+01 volume .55182E-03 ppm1 2.430 ppm2 6.824 CV 1 ASSI { 1615} ( segid " " and resid 35 and name HD2%) (( segid " " and resid 113 and name HN )) 2.900 1.000 1.000 peak 1615 spectrum 3 weight .10000E+01 volume .16742E-02 ppm1 .697 ppm2 8.037 CV 1 ASSI { 1616} (( segid " " and resid 109 and name HA )) (( segid " " and resid 113 and name HN )) 3.800 1.800 1.800 peak 1616 spectrum 3 weight .10000E+01 volume .34212E-03 ppm1 4.084 ppm2 8.033 CV 1 ASSI { 1617} (( segid " " and resid 110 and name HA )) (( segid " " and resid 113 and name HN )) 3.200 1.300 1.300 peak 1617 spectrum 3 weight .10000E+01 volume .90749E-03 ppm1 3.234 ppm2 8.038 CV 1 ASSI { 1618} (( segid " " and resid 111 and name HN )) (( segid " " and resid 113 and name HN )) 3.000 1.100 1.100 peak 1618 spectrum 3 weight .10000E+01 volume .14239E-02 ppm1 7.907 ppm2 8.033 CV 1 ASSI { 1619} (( segid " " and resid 112 and name HB2 )) (( segid " " and resid 113 and name HN )) 3.200 1.300 1.300 peak 1619 spectrum 3 weight .10000E+01 volume .83501E-03 ppm1 2.265 ppm2 8.034 CV 1 ASSI { 1620} (( segid " " and resid 112 and name HB3 )) (( segid " " and resid 113 and name HN )) 3.100 1.200 1.200 peak 1620 spectrum 3 weight .10000E+01 volume .11218E-02 ppm1 2.151 ppm2 8.034 CV 1 ASSI { 1621} (( segid " " and resid 112 and name HG3 )) (( segid " " and resid 113 and name HN )) 3.400 1.400 1.400 peak 1621 spectrum 3 weight .10000E+01 volume .68190E-03 ppm1 2.435 ppm2 8.034 CV 1 ASSI { 1623} (( segid " " and resid 113 and name HB2 )) (( segid " " and resid 113 and name HN )) 3.000 1.100 1.100 peak 1623 spectrum 3 weight .10000E+01 volume .13049E-02 ppm1 2.083 ppm2 8.034 CV 1 ASSI { 1624} (( segid " " and resid 113 and name HB3 )) (( segid " " and resid 113 and name HN )) 2.700 .900 .900 peak 1624 spectrum 3 weight .10000E+01 volume .23426E-02 ppm1 1.969 ppm2 8.034 CV 1 ASSI { 1625} ( segid " " and resid 113 and name HD2%) (( segid " " and resid 113 and name HN )) 2.600 .800 .800 peak 1625 spectrum 3 weight .10000E+01 volume .31430E-02 ppm1 .816 ppm2 8.037 CV 1 OR { 1625} ( segid " " and resid 113 and name HD1%) (( segid " " and resid 113 and name HN )) ASSI { 1626} (( segid " " and resid 113 and name HG )) (( segid " " and resid 113 and name HN )) 3.000 1.100 1.100 peak 1626 spectrum 3 weight .10000E+01 volume .13220E-02 ppm1 1.368 ppm2 8.037 CV 1 ASSI { 1629} ( segid " " and resid 35 and name HD2%) (( segid " " and resid 114 and name HN )) 3.300 1.400 1.400 peak 1629 spectrum 3 weight .10000E+01 volume .76111E-03 ppm1 .696 ppm2 7.827 CV 1 ASSI { 1630} (( segid " " and resid 110 and name HA )) (( segid " " and resid 114 and name HN )) 3.700 1.700 1.700 peak 1630 spectrum 3 weight .10000E+01 volume .36774E-03 ppm1 3.234 ppm2 7.824 CV 1 ASSI { 1631} (( segid " " and resid 111 and name HA )) (( segid " " and resid 114 and name HN )) 3.100 1.200 1.200 peak 1631 spectrum 3 weight .10000E+01 volume .10159E-02 ppm1 3.707 ppm2 7.829 CV 1 ASSI { 1632} (( segid " " and resid 113 and name HB2 )) (( segid " " and resid 114 and name HN )) 3.000 1.200 1.200 peak 1632 spectrum 3 weight .10000E+01 volume .12332E-02 ppm1 2.085 ppm2 7.826 CV 1 ASSI { 1633} (( segid " " and resid 113 and name HB3 )) (( segid " " and resid 114 and name HN )) 3.100 1.200 1.200 peak 1633 spectrum 3 weight .10000E+01 volume .10816E-02 ppm1 1.967 ppm2 7.826 CV 1 ASSI { 1634} ( segid " " and resid 113 and name HD1%) (( segid " " and resid 114 and name HN )) 3.200 1.300 1.300 peak 1634 spectrum 3 weight .10000E+01 volume .96778E-03 ppm1 .815 ppm2 7.827 CV 1 OR { 1634} ( segid " " and resid 113 and name HD2%) (( segid " " and resid 114 and name HN )) ASSI { 1635} (( segid " " and resid 113 and name HN )) (( segid " " and resid 114 and name HN )) 2.900 1.100 1.100 peak 1635 spectrum 3 weight .10000E+01 volume .15251E-02 ppm1 8.028 ppm2 7.827 CV 1 ASSI { 1636} (( segid " " and resid 114 and name HA )) (( segid " " and resid 114 and name HN )) 2.800 1.000 1.000 peak 1636 spectrum 3 weight .10000E+01 volume .18313E-02 ppm1 3.894 ppm2 7.827 CV 1 ASSI { 1637} (( segid " " and resid 114 and name HB )) (( segid " " and resid 114 and name HN )) 2.800 1.000 1.000 peak 1637 spectrum 3 weight .10000E+01 volume .21942E-02 ppm1 2.440 ppm2 7.827 CV 1 ASSI { 1638} ( segid " " and resid 114 and name HG1%) (( segid " " and resid 114 and name HN )) 2.600 .800 .800 peak 1638 spectrum 3 weight .10000E+01 volume .32215E-02 ppm1 1.327 ppm2 7.830 CV 1 ASSI { 1639} ( segid " " and resid 114 and name HG2%) (( segid " " and resid 114 and name HN )) 3.000 1.200 1.200 peak 1639 spectrum 3 weight .10000E+01 volume .12135E-02 ppm1 1.115 ppm2 7.830 CV 1 ASSI { 1640} (( segid " " and resid 115 and name HD2 )) (( segid " " and resid 114 and name HN )) 2.900 1.100 1.100 peak 1640 spectrum 3 weight .10000E+01 volume .14888E-02 ppm1 4.034 ppm2 7.827 CV 1 ASSI { 1641} (( segid " " and resid 115 and name HD3 )) (( segid " " and resid 114 and name HN )) 2.900 1.100 1.100 peak 1641 spectrum 3 weight .10000E+01 volume .15095E-02 ppm1 3.650 ppm2 7.827 CV 1 ASSI { 1642} (( segid " " and resid 116 and name HA )) (( segid " " and resid 116 and name HN )) 3.200 1.300 1.300 peak 1642 spectrum 3 weight .10000E+01 volume .90584E-03 ppm1 4.191 ppm2 6.686 CV 1 ASSI { 1643} (( segid " " and resid 116 and name HB2 )) (( segid " " and resid 116 and name HN )) 2.900 1.100 1.100 peak 1643 spectrum 3 weight .10000E+01 volume .15729E-02 ppm1 1.979 ppm2 6.684 CV 1 OR { 1643} (( segid " " and resid 116 and name HB3 )) (( segid " " and resid 116 and name HN )) ASSI { 1644} (( segid " " and resid 116 and name HD3 )) (( segid " " and resid 116 and name HN )) 3.300 1.400 1.400 peak 1644 spectrum 3 weight .10000E+01 volume .69078E-03 ppm1 2.106 ppm2 6.684 CV 1 OR { 1644} (( segid " " and resid 116 and name HD2 )) (( segid " " and resid 116 and name HN )) ASSI { 1645} (( segid " " and resid 116 and name HG3 )) (( segid " " and resid 116 and name HN )) 3.300 1.400 1.400 peak 1645 spectrum 3 weight .10000E+01 volume .69320E-03 ppm1 1.715 ppm2 6.684 CV 1 OR { 1645} (( segid " " and resid 116 and name HG2 )) (( segid " " and resid 116 and name HN )) ASSI { 1648} (( segid " " and resid 113 and name HA )) (( segid " " and resid 117 and name HN )) 3.400 1.400 1.400 peak 1648 spectrum 3 weight .10000E+01 volume .67602E-03 ppm1 4.166 ppm2 7.988 CV 1 ASSI { 1649} (( segid " " and resid 114 and name HA )) (( segid " " and resid 117 and name HN )) 3.400 1.500 1.500 peak 1649 spectrum 3 weight .10000E+01 volume .58428E-03 ppm1 3.895 ppm2 7.987 CV 1 ASSI { 1650} (( segid " " and resid 115 and name HA )) (( segid " " and resid 117 and name HN )) 3.600 1.600 1.600 peak 1650 spectrum 3 weight .10000E+01 volume .47783E-03 ppm1 4.780 ppm2 7.988 CV 1 ASSI { 1651} (( segid " " and resid 116 and name HA )) (( segid " " and resid 117 and name HN )) 3.200 1.300 1.300 peak 1651 spectrum 3 weight .10000E+01 volume .90091E-03 ppm1 4.191 ppm2 7.987 CV 1 ASSI { 1652} (( segid " " and resid 116 and name HB3 )) (( segid " " and resid 117 and name HN )) 2.800 1.000 1.000 peak 1652 spectrum 3 weight .10000E+01 volume .20831E-02 ppm1 1.978 ppm2 7.984 CV 1 OR { 1652} (( segid " " and resid 116 and name HB2 )) (( segid " " and resid 117 and name HN )) ASSI { 1653} (( segid " " and resid 116 and name HN )) (( segid " " and resid 117 and name HN )) 2.900 1.100 1.100 peak 1653 spectrum 3 weight .10000E+01 volume .16218E-02 ppm1 6.681 ppm2 7.986 CV 1 ASSI { 1654} (( segid " " and resid 117 and name HA )) (( segid " " and resid 117 and name HN )) 2.800 .900 .900 peak 1654 spectrum 3 weight .10000E+01 volume .22282E-02 ppm1 4.273 ppm2 7.987 CV 1 ASSI { 1655} (( segid " " and resid 117 and name HB2 )) (( segid " " and resid 117 and name HN )) 2.800 1.000 1.000 peak 1655 spectrum 3 weight .10000E+01 volume .20831E-02 ppm1 1.969 ppm2 7.985 CV 1 ASSI { 1656} (( segid " " and resid 117 and name HB3 )) (( segid " " and resid 117 and name HN )) 2.600 .800 .800 peak 1656 spectrum 3 weight .10000E+01 volume .30914E-02 ppm1 1.817 ppm2 7.985 CV 1 ASSI { 1657} (( segid " " and resid 117 and name HD3 )) (( segid " " and resid 117 and name HN )) 3.200 1.300 1.300 peak 1657 spectrum 3 weight .10000E+01 volume .91381E-03 ppm1 3.051 ppm2 7.986 CV 1 OR { 1657} (( segid " " and resid 117 and name HD2 )) (( segid " " and resid 117 and name HN )) ASSI { 1658} (( segid " " and resid 117 and name HG2 )) (( segid " " and resid 117 and name HN )) 3.000 1.100 1.100 peak 1658 spectrum 3 weight .10000E+01 volume .13452E-02 ppm1 1.681 ppm2 7.985 CV 1 OR { 1658} (( segid " " and resid 117 and name HG3 )) (( segid " " and resid 117 and name HN )) ASSI { 1659} (( segid " " and resid 118 and name HN )) (( segid " " and resid 117 and name HN )) 2.900 1.100 1.100 peak 1659 spectrum 3 weight .10000E+01 volume .16096E-02 ppm1 8.259 ppm2 7.986 CV 1 ASSI { 1660} ( segid " " and resid 50 and name HD1%) (( segid " " and resid 117 and name HE )) 3.500 1.500 1.500 peak 1660 spectrum 3 weight .10000E+01 volume .53459E-03 ppm1 .722 ppm2 7.152 CV 1 ASSI { 1661} (( segid " " and resid 117 and name HD2 )) (( segid " " and resid 117 and name HE )) 3.200 1.300 1.300 peak 1661 spectrum 3 weight .10000E+01 volume .87518E-03 ppm1 3.053 ppm2 7.151 CV 1 OR { 1661} (( segid " " and resid 117 and name HD3 )) (( segid " " and resid 117 and name HE )) ASSI { 1662} (( segid " " and resid 117 and name HH22)) (( segid " " and resid 117 and name HE )) 3.300 1.400 1.400 peak 1662 spectrum 3 weight .10000E+01 volume .75268E-03 ppm1 6.761 ppm2 7.154 CV 1 OR { 1662} (( segid " " and resid 117 and name HH21)) (( segid " " and resid 117 and name HE )) OR { 1662} (( segid " " and resid 117 and name HH12)) (( segid " " and resid 117 and name HE )) OR { 1662} (( segid " " and resid 117 and name HH11)) (( segid " " and resid 117 and name HE )) ASSI { 1663} (( segid " " and resid 54 and name HE1 )) (( segid " " and resid 118 and name HN )) 3.500 1.500 1.500 peak 1663 spectrum 3 weight .10000E+01 volume .55054E-03 ppm1 7.453 ppm2 8.266 CV 1 ASSI { 1664} (( segid " " and resid 114 and name HA )) (( segid " " and resid 118 and name HN )) 3.500 1.600 1.600 peak 1664 spectrum 3 weight .10000E+01 volume .49058E-03 ppm1 3.896 ppm2 8.266 CV 1 ASSI { 1665} (( segid " " and resid 115 and name HA )) (( segid " " and resid 118 and name HN )) 2.900 1.100 1.100 peak 1665 spectrum 3 weight .10000E+01 volume .15333E-02 ppm1 4.780 ppm2 8.262 CV 1 ASSI { 1666} (( segid " " and resid 116 and name HA )) (( segid " " and resid 118 and name HN )) 3.500 1.500 1.500 peak 1666 spectrum 3 weight .10000E+01 volume .54379E-03 ppm1 4.192 ppm2 8.265 CV 1 ASSI { 1667} (( segid " " and resid 116 and name HN )) (( segid " " and resid 118 and name HN )) 3.500 1.600 1.600 peak 1667 spectrum 3 weight .10000E+01 volume .49507E-03 ppm1 6.688 ppm2 8.262 CV 1 ASSI { 1668} (( segid " " and resid 117 and name HA )) (( segid " " and resid 118 and name HN )) 2.700 .900 .900 peak 1668 spectrum 3 weight .10000E+01 volume .23350E-02 ppm1 4.275 ppm2 8.264 CV 1 ASSI { 1669} (( segid " " and resid 117 and name HB2 )) (( segid " " and resid 118 and name HN )) 3.200 1.300 1.300 peak 1669 spectrum 3 weight .10000E+01 volume .87782E-03 ppm1 1.968 ppm2 8.262 CV 1 ASSI { 1670} (( segid " " and resid 117 and name HB3 )) (( segid " " and resid 118 and name HN )) 2.900 1.000 1.000 peak 1670 spectrum 3 weight .10000E+01 volume .17959E-02 ppm1 1.819 ppm2 8.262 CV 1 ASSI { 1671} (( segid " " and resid 117 and name HG2 )) (( segid " " and resid 118 and name HN )) 3.400 1.400 1.400 peak 1671 spectrum 3 weight .10000E+01 volume .64595E-03 ppm1 1.680 ppm2 8.262 CV 1 OR { 1671} (( segid " " and resid 117 and name HG3 )) (( segid " " and resid 118 and name HN )) ASSI { 1672} (( segid " " and resid 118 and name HA )) (( segid " " and resid 118 and name HN )) 2.600 .900 .900 peak 1672 spectrum 3 weight .10000E+01 volume .29462E-02 ppm1 4.316 ppm2 8.264 CV 1 ASSI { 1673} (( segid " " and resid 118 and name HB2 )) (( segid " " and resid 118 and name HN )) 2.800 1.000 1.000 peak 1673 spectrum 3 weight .10000E+01 volume .20473E-02 ppm1 3.027 ppm2 8.261 CV 1 ASSI { 1674} (( segid " " and resid 118 and name HB3 )) (( segid " " and resid 118 and name HN )) 2.800 1.000 1.000 peak 1674 spectrum 3 weight .10000E+01 volume .20191E-02 ppm1 2.739 ppm2 8.263 CV 1 ASSI { 1677} (( segid " " and resid 115 and name HA )) (( segid " " and resid 119 and name HN )) 3.200 1.300 1.300 peak 1677 spectrum 3 weight .10000E+01 volume .84433E-03 ppm1 4.782 ppm2 7.978 CV 1 ASSI { 1678} (( segid " " and resid 116 and name HA )) (( segid " " and resid 119 and name HN )) 3.400 1.500 1.500 peak 1678 spectrum 3 weight .10000E+01 volume .62081E-03 ppm1 4.191 ppm2 7.978 CV 1 ASSI { 1679} (( segid " " and resid 117 and name HA )) (( segid " " and resid 119 and name HN )) 2.800 1.000 1.000 peak 1679 spectrum 3 weight .10000E+01 volume .21078E-02 ppm1 4.279 ppm2 7.980 CV 1 ASSI { 1680} (( segid " " and resid 118 and name HA )) (( segid " " and resid 119 and name HN )) 2.700 .900 .900 peak 1680 spectrum 3 weight .10000E+01 volume .27919E-02 ppm1 4.317 ppm2 7.979 CV 1 ASSI { 1681} (( segid " " and resid 118 and name HB2 )) (( segid " " and resid 119 and name HN )) 3.100 1.200 1.200 peak 1681 spectrum 3 weight .10000E+01 volume .10691E-02 ppm1 3.026 ppm2 7.978 CV 1 ASSI { 1682} (( segid " " and resid 118 and name HB3 )) (( segid " " and resid 119 and name HN )) 3.100 1.200 1.200 peak 1682 spectrum 3 weight .10000E+01 volume .11816E-02 ppm1 2.738 ppm2 7.978 CV 1 ASSI { 1683} (( segid " " and resid 118 and name HN )) (( segid " " and resid 119 and name HN )) 3.100 1.200 1.200 peak 1683 spectrum 3 weight .10000E+01 volume .10099E-02 ppm1 8.260 ppm2 7.979 CV 1 ASSI { 1684} (( segid " " and resid 119 and name HA )) (( segid " " and resid 119 and name HN )) 2.600 .900 .900 peak 1684 spectrum 3 weight .10000E+01 volume .29496E-02 ppm1 4.295 ppm2 7.979 CV 1 ASSI { 1685} (( segid " " and resid 119 and name HB2 )) (( segid " " and resid 119 and name HN )) 2.400 .700 .700 peak 1685 spectrum 3 weight .10000E+01 volume .46685E-02 ppm1 3.306 ppm2 7.978 CV 1 OR { 1685} (( segid " " and resid 119 and name HB3 )) (( segid " " and resid 119 and name HN )) ASSI { 1687} (( segid " " and resid 116 and name HA )) (( segid " " and resid 120 and name HN )) 2.600 .800 .800 peak 1687 spectrum 3 weight .10000E+01 volume .31494E-02 ppm1 4.192 ppm2 8.129 CV 1 ASSI { 1688} (( segid " " and resid 117 and name HA )) (( segid " " and resid 120 and name HN )) 2.500 .800 .800 peak 1688 spectrum 3 weight .10000E+01 volume .39799E-02 ppm1 4.273 ppm2 8.129 CV 1 ASSI { 1689} (( segid " " and resid 118 and name HA )) (( segid " " and resid 120 and name HN )) 2.900 1.000 1.000 peak 1689 spectrum 3 weight .10000E+01 volume .17169E-02 ppm1 4.321 ppm2 8.129 CV 1 ASSI { 1690} (( segid " " and resid 118 and name HN )) (( segid " " and resid 120 and name HN )) 3.000 1.100 1.100 peak 1690 spectrum 3 weight .10000E+01 volume .13562E-02 ppm1 8.260 ppm2 8.129 CV 1 ASSI { 1691} (( segid " " and resid 119 and name HA )) (( segid " " and resid 120 and name HN )) 2.700 .900 .900 peak 1691 spectrum 3 weight .10000E+01 volume .23978E-02 ppm1 4.295 ppm2 8.129 CV 1 ASSI { 1692} (( segid " " and resid 119 and name HB3 )) (( segid " " and resid 120 and name HN )) 2.500 .800 .800 peak 1692 spectrum 3 weight .10000E+01 volume .41524E-02 ppm1 3.308 ppm2 8.127 CV 1 OR { 1692} (( segid " " and resid 119 and name HB2 )) (( segid " " and resid 120 and name HN )) ASSI { 1693} (( segid " " and resid 119 and name HD2 )) (( segid " " and resid 120 and name HN )) 3.500 1.500 1.500 peak 1693 spectrum 3 weight .10000E+01 volume .51531E-03 ppm1 7.180 ppm2 8.130 CV 1 ASSI { 1694} (( segid " " and resid 119 and name HN )) (( segid " " and resid 120 and name HN )) 2.800 1.000 1.000 peak 1694 spectrum 3 weight .10000E+01 volume .20726E-02 ppm1 7.979 ppm2 8.130 CV 1 ASSI { 1695} (( segid " " and resid 120 and name HA )) (( segid " " and resid 120 and name HN )) 2.400 .700 .700 peak 1695 spectrum 3 weight .10000E+01 volume .52860E-02 ppm1 4.231 ppm2 8.129 CV 1 ASSI { 1696} ( segid " " and resid 120 and name HB% ) (( segid " " and resid 120 and name HN )) 2.200 .600 .600 peak 1696 spectrum 3 weight .10000E+01 volume .83326E-02 ppm1 1.649 ppm2 8.129 CV 1 ASSI { 1698} (( segid " " and resid 121 and name HN )) (( segid " " and resid 120 and name HN )) 2.800 1.000 1.000 peak 1698 spectrum 3 weight .10000E+01 volume .19620E-02 ppm1 8.409 ppm2 8.129 CV 1 ASSI { 1699} ( segid " " and resid 51 and name HD1%) (( segid " " and resid 121 and name HN )) 3.600 1.600 1.600 peak 1699 spectrum 3 weight .10000E+01 volume .46902E-03 ppm1 .771 ppm2 8.407 CV 1 ASSI { 1700} (( segid " " and resid 117 and name HA )) (( segid " " and resid 121 and name HN )) 3.000 1.100 1.100 peak 1700 spectrum 3 weight .10000E+01 volume .13291E-02 ppm1 4.273 ppm2 8.406 CV 1 ASSI { 1701} (( segid " " and resid 118 and name HA )) (( segid " " and resid 121 and name HN )) 3.200 1.300 1.300 peak 1701 spectrum 3 weight .10000E+01 volume .94693E-03 ppm1 4.318 ppm2 8.406 CV 1 ASSI { 1702} (( segid " " and resid 119 and name HA )) (( segid " " and resid 121 and name HN )) 3.000 1.100 1.100 peak 1702 spectrum 3 weight .10000E+01 volume .12487E-02 ppm1 4.296 ppm2 8.406 CV 1 ASSI { 1703} (( segid " " and resid 119 and name HN )) (( segid " " and resid 121 and name HN )) 3.600 1.600 1.600 peak 1703 spectrum 3 weight .10000E+01 volume .44476E-03 ppm1 7.979 ppm2 8.407 CV 1 ASSI { 1704} (( segid " " and resid 120 and name HA )) (( segid " " and resid 121 and name HN )) 3.200 1.200 1.200 peak 1704 spectrum 3 weight .10000E+01 volume .98655E-03 ppm1 4.232 ppm2 8.406 CV 1 ASSI { 1705} ( segid " " and resid 120 and name HB% ) (( segid " " and resid 121 and name HN )) 2.500 .800 .800 peak 1705 spectrum 3 weight .10000E+01 volume .44554E-02 ppm1 1.649 ppm2 8.406 CV 1 ASSI { 1707} (( segid " " and resid 121 and name HA )) (( segid " " and resid 121 and name HN )) 2.900 1.000 1.000 peak 1707 spectrum 3 weight .10000E+01 volume .17161E-02 ppm1 3.973 ppm2 8.405 CV 1 ASSI { 1708} (( segid " " and resid 121 and name HB2 )) (( segid " " and resid 121 and name HN )) 2.900 1.000 1.000 peak 1708 spectrum 3 weight .10000E+01 volume .17191E-02 ppm1 1.967 ppm2 8.406 CV 1 ASSI { 1709} (( segid " " and resid 121 and name HB3 )) (( segid " " and resid 121 and name HN )) 2.400 .700 .700 peak 1709 spectrum 3 weight .10000E+01 volume .50896E-02 ppm1 1.666 ppm2 8.408 CV 1 ASSI { 1710} ( segid " " and resid 121 and name HD1%) (( segid " " and resid 121 and name HN )) 2.900 1.000 1.000 peak 1710 spectrum 3 weight .10000E+01 volume .17071E-02 ppm1 .642 ppm2 8.408 CV 1 ASSI { 1711} ( segid " " and resid 121 and name HD2%) (( segid " " and resid 121 and name HN )) 3.000 1.100 1.100 peak 1711 spectrum 3 weight .10000E+01 volume .14562E-02 ppm1 .472 ppm2 8.408 CV 1 ASSI { 1712} (( segid " " and resid 121 and name HG )) (( segid " " and resid 121 and name HN )) 2.900 1.000 1.000 peak 1712 spectrum 3 weight .10000E+01 volume .16547E-02 ppm1 1.242 ppm2 8.405 CV 1 ASSI { 1715} (( segid " " and resid 123 and name HN )) (( segid " " and resid 121 and name HN )) 3.400 1.400 1.400 peak 1715 spectrum 3 weight .10000E+01 volume .65818E-03 ppm1 8.294 ppm2 8.406 CV 1 ASSI { 1716} ( segid " " and resid 51 and name HD1%) (( segid " " and resid 122 and name HN )) 3.600 1.700 1.700 peak 1716 spectrum 3 weight .10000E+01 volume .42141E-03 ppm1 .770 ppm2 7.881 CV 1 ASSI { 1717} (( segid " " and resid 118 and name HA )) (( segid " " and resid 122 and name HN )) 2.900 1.100 1.100 peak 1717 spectrum 3 weight .10000E+01 volume .16215E-02 ppm1 4.318 ppm2 7.884 CV 1 ASSI { 1718} (( segid " " and resid 119 and name HA )) (( segid " " and resid 122 and name HN )) 2.800 1.000 1.000 peak 1718 spectrum 3 weight .10000E+01 volume .18277E-02 ppm1 4.294 ppm2 7.884 CV 1 ASSI { 1719} (( segid " " and resid 120 and name HN )) (( segid " " and resid 122 and name HN )) 3.200 1.300 1.300 peak 1719 spectrum 3 weight .10000E+01 volume .95490E-03 ppm1 8.129 ppm2 7.883 CV 1 ASSI { 1720} (( segid " " and resid 121 and name HA )) (( segid " " and resid 122 and name HN )) 3.100 1.200 1.200 peak 1720 spectrum 3 weight .10000E+01 volume .11118E-02 ppm1 3.975 ppm2 7.887 CV 1 ASSI { 1721} (( segid " " and resid 121 and name HB2 )) (( segid " " and resid 122 and name HN )) 3.000 1.100 1.100 peak 1721 spectrum 3 weight .10000E+01 volume .13978E-02 ppm1 1.967 ppm2 7.883 CV 1 ASSI { 1722} (( segid " " and resid 121 and name HB3 )) (( segid " " and resid 122 and name HN )) 2.700 .900 .900 peak 1722 spectrum 3 weight .10000E+01 volume .27823E-02 ppm1 1.665 ppm2 7.884 CV 1 ASSI { 1723} ( segid " " and resid 121 and name HD1%) (( segid " " and resid 122 and name HN )) 3.200 1.300 1.300 peak 1723 spectrum 3 weight .10000E+01 volume .92194E-03 ppm1 .643 ppm2 7.882 CV 1 ASSI { 1724} ( segid " " and resid 121 and name HD2%) (( segid " " and resid 122 and name HN )) 3.500 1.500 1.500 peak 1724 spectrum 3 weight .10000E+01 volume .56560E-03 ppm1 .474 ppm2 7.882 CV 1 ASSI { 1725} (( segid " " and resid 121 and name HG )) (( segid " " and resid 122 and name HN )) 3.200 1.300 1.300 peak 1725 spectrum 3 weight .10000E+01 volume .91007E-03 ppm1 1.242 ppm2 7.882 CV 1 ASSI { 1726} (( segid " " and resid 121 and name HN )) (( segid " " and resid 122 and name HN )) 2.700 .900 .900 peak 1726 spectrum 3 weight .10000E+01 volume .22818E-02 ppm1 8.421 ppm2 7.882 CV 1 ASSI { 1727} (( segid " " and resid 122 and name HA )) (( segid " " and resid 122 and name HN )) 2.700 .900 .900 peak 1727 spectrum 3 weight .10000E+01 volume .23125E-02 ppm1 4.133 ppm2 7.887 CV 1 ASSI { 1728} (( segid " " and resid 122 and name HB2 )) (( segid " " and resid 122 and name HN )) 2.500 .800 .800 peak 1728 spectrum 3 weight .10000E+01 volume .41637E-02 ppm1 1.806 ppm2 7.885 CV 1 ASSI { 1729} (( segid " " and resid 122 and name HB3 )) (( segid " " and resid 122 and name HN )) 2.600 .800 .800 peak 1729 spectrum 3 weight .10000E+01 volume .33868E-02 ppm1 1.648 ppm2 7.883 CV 1 ASSI { 1730} ( segid " " and resid 122 and name HD2%) (( segid " " and resid 122 and name HN )) 2.700 .900 .900 peak 1730 spectrum 3 weight .10000E+01 volume .22939E-02 ppm1 .917 ppm2 7.883 CV 1 OR { 1730} ( segid " " and resid 122 and name HD1%) (( segid " " and resid 122 and name HN )) ASSI { 1732} (( segid " " and resid 123 and name HN )) (( segid " " and resid 122 and name HN )) 2.800 1.000 1.000 peak 1732 spectrum 3 weight .10000E+01 volume .21822E-02 ppm1 8.297 ppm2 7.888 CV 1 ASSI { 1733} (( segid " " and resid 124 and name HN )) (( segid " " and resid 122 and name HN )) 2.500 .800 .800 peak 1733 spectrum 3 weight .10000E+01 volume .41817E-02 ppm1 7.850 ppm2 7.888 CV 1 ASSI { 1734} (( segid " " and resid 119 and name HA )) (( segid " " and resid 123 and name HN )) 3.300 1.400 1.400 peak 1734 spectrum 3 weight .10000E+01 volume .76302E-03 ppm1 4.293 ppm2 8.297 CV 1 ASSI { 1735} (( segid " " and resid 120 and name HA )) (( segid " " and resid 123 and name HN )) 2.900 1.000 1.000 peak 1735 spectrum 3 weight .10000E+01 volume .16465E-02 ppm1 4.248 ppm2 8.297 CV 1 ASSI { 1737} (( segid " " and resid 122 and name HA )) (( segid " " and resid 123 and name HN )) 3.000 1.100 1.100 peak 1737 spectrum 3 weight .10000E+01 volume .14096E-02 ppm1 4.134 ppm2 8.297 CV 1 ASSI { 1738} (( segid " " and resid 122 and name HB2 )) (( segid " " and resid 123 and name HN )) 2.900 1.000 1.000 peak 1738 spectrum 3 weight .10000E+01 volume .17534E-02 ppm1 1.807 ppm2 8.297 CV 1 ASSI { 1739} (( segid " " and resid 122 and name HB3 )) (( segid " " and resid 123 and name HN )) 2.800 1.000 1.000 peak 1739 spectrum 3 weight .10000E+01 volume .19895E-02 ppm1 1.648 ppm2 8.297 CV 1 ASSI { 1740} ( segid " " and resid 122 and name HD2%) (( segid " " and resid 123 and name HN )) 3.200 1.300 1.300 peak 1740 spectrum 3 weight .10000E+01 volume .91588E-03 ppm1 .917 ppm2 8.297 CV 1 OR { 1740} ( segid " " and resid 122 and name HD1%) (( segid " " and resid 123 and name HN )) ASSI { 1742} (( segid " " and resid 123 and name HA )) (( segid " " and resid 123 and name HN )) 2.500 .800 .800 peak 1742 spectrum 3 weight .10000E+01 volume .37864E-02 ppm1 4.018 ppm2 8.297 CV 1 ASSI { 1743} (( segid " " and resid 123 and name HB2 )) (( segid " " and resid 123 and name HN )) 2.300 .700 .700 peak 1743 spectrum 3 weight .10000E+01 volume .59365E-02 ppm1 2.059 ppm2 8.297 CV 1 OR { 1743} (( segid " " and resid 123 and name HB3 )) (( segid " " and resid 123 and name HN )) ASSI { 1744} (( segid " " and resid 123 and name HG3 )) (( segid " " and resid 123 and name HN )) 3.000 1.100 1.100 peak 1744 spectrum 3 weight .10000E+01 volume .14629E-02 ppm1 2.198 ppm2 8.298 CV 1 OR { 1744} (( segid " " and resid 123 and name HG2 )) (( segid " " and resid 123 and name HN )) ASSI { 1747} (( segid " " and resid 125 and name HN )) (( segid " " and resid 123 and name HN )) 3.100 1.200 1.200 peak 1747 spectrum 3 weight .10000E+01 volume .99374E-03 ppm1 8.460 ppm2 8.298 CV 1 ASSI { 1748} (( segid " " and resid 120 and name HA )) (( segid " " and resid 124 and name HN )) 3.500 1.600 1.600 peak 1748 spectrum 3 weight .10000E+01 volume .50565E-03 ppm1 4.237 ppm2 7.853 CV 1 ASSI { 1749} (( segid " " and resid 121 and name HA )) (( segid " " and resid 124 and name HN )) 3.000 1.100 1.100 peak 1749 spectrum 3 weight .10000E+01 volume .14236E-02 ppm1 3.974 ppm2 7.853 CV 1 ASSI { 1751} (( segid " " and resid 123 and name HA )) (( segid " " and resid 124 and name HN )) 2.800 1.000 1.000 peak 1751 spectrum 3 weight .10000E+01 volume .19811E-02 ppm1 4.017 ppm2 7.853 CV 1 ASSI { 1752} (( segid " " and resid 123 and name HN )) (( segid " " and resid 124 and name HN )) 2.700 .900 .900 peak 1752 spectrum 3 weight .10000E+01 volume .22529E-02 ppm1 8.305 ppm2 7.852 CV 1 ASSI { 1753} (( segid " " and resid 124 and name HB2 )) (( segid " " and resid 124 and name HN )) 2.500 .800 .800 peak 1753 spectrum 3 weight .10000E+01 volume .41329E-02 ppm1 2.197 ppm2 7.852 CV 1 ASSI { 1754} (( segid " " and resid 124 and name HB3 )) (( segid " " and resid 124 and name HN )) 2.400 .700 .700 peak 1754 spectrum 3 weight .10000E+01 volume .54628E-02 ppm1 2.060 ppm2 7.852 CV 1 ASSI { 1755} (( segid " " and resid 124 and name HG3 )) (( segid " " and resid 124 and name HN )) 2.800 1.000 1.000 peak 1755 spectrum 3 weight .10000E+01 volume .20687E-02 ppm1 2.379 ppm2 7.852 CV 1 OR { 1755} (( segid " " and resid 124 and name HG2 )) (( segid " " and resid 124 and name HN )) ASSI { 1758} (( segid " " and resid 126 and name HN )) (( segid " " and resid 124 and name HN )) 3.400 1.400 1.400 peak 1758 spectrum 3 weight .10000E+01 volume .63692E-03 ppm1 7.973 ppm2 7.852 CV 1 ASSI { 1759} ( segid " " and resid 47 and name HD1%) (( segid " " and resid 125 and name HN )) 2.900 1.000 1.000 peak 1759 spectrum 3 weight .10000E+01 volume .16454E-02 ppm1 .907 ppm2 8.459 CV 1 ASSI { 1760} (( segid " " and resid 47 and name HG13)) (( segid " " and resid 125 and name HN )) 3.100 1.200 1.200 peak 1760 spectrum 3 weight .10000E+01 volume .10169E-02 ppm1 1.526 ppm2 8.457 CV 1 OR { 1760} (( segid " " and resid 47 and name HG12)) (( segid " " and resid 125 and name HN )) ASSI { 1761} ( segid " " and resid 47 and name HG2%) (( segid " " and resid 125 and name HN )) 3.100 1.200 1.200 peak 1761 spectrum 3 weight .10000E+01 volume .11057E-02 ppm1 1.095 ppm2 8.457 CV 1 ASSI { 1762} ( segid " " and resid 51 and name HD1%) (( segid " " and resid 125 and name HN )) 3.300 1.400 1.400 peak 1762 spectrum 3 weight .10000E+01 volume .70491E-03 ppm1 .769 ppm2 8.459 CV 1 ASSI { 1763} (( segid " " and resid 121 and name HA )) (( segid " " and resid 125 and name HN )) 3.000 1.100 1.100 peak 1763 spectrum 3 weight .10000E+01 volume .13050E-02 ppm1 3.975 ppm2 8.457 CV 1 ASSI { 1764} (( segid " " and resid 122 and name HA )) (( segid " " and resid 125 and name HN )) 2.600 .900 .900 peak 1764 spectrum 3 weight .10000E+01 volume .29893E-02 ppm1 4.136 ppm2 8.458 CV 1 ASSI { 1765} (( segid " " and resid 123 and name HA )) (( segid " " and resid 125 and name HN )) 2.900 1.100 1.100 peak 1765 spectrum 3 weight .10000E+01 volume .15344E-02 ppm1 4.023 ppm2 8.457 CV 1 ASSI { 1767} (( segid " " and resid 124 and name HA )) (( segid " " and resid 125 and name HN )) 2.600 .900 .900 peak 1767 spectrum 3 weight .10000E+01 volume .29893E-02 ppm1 4.127 ppm2 8.458 CV 1 ASSI { 1768} (( segid " " and resid 124 and name HB2 )) (( segid " " and resid 125 and name HN )) 2.700 .900 .900 peak 1768 spectrum 3 weight .10000E+01 volume .24188E-02 ppm1 2.198 ppm2 8.458 CV 1 ASSI { 1769} (( segid " " and resid 124 and name HG3 )) (( segid " " and resid 125 and name HN )) 2.600 .800 .800 peak 1769 spectrum 3 weight .10000E+01 volume .35230E-02 ppm1 2.380 ppm2 8.458 CV 1 OR { 1769} (( segid " " and resid 124 and name HG2 )) (( segid " " and resid 125 and name HN )) ASSI { 1770} (( segid " " and resid 124 and name HN )) (( segid " " and resid 125 and name HN )) 2.700 .900 .900 peak 1770 spectrum 3 weight .10000E+01 volume .27294E-02 ppm1 7.853 ppm2 8.458 CV 1 ASSI { 1771} (( segid " " and resid 125 and name HA )) (( segid " " and resid 125 and name HN )) 2.600 .800 .800 peak 1771 spectrum 3 weight .10000E+01 volume .33060E-02 ppm1 3.911 ppm2 8.457 CV 1 ASSI { 1772} (( segid " " and resid 125 and name HG2 )) (( segid " " and resid 125 and name HN )) 2.500 .800 .800 peak 1772 spectrum 3 weight .10000E+01 volume .37743E-02 ppm1 2.360 ppm2 8.458 CV 1 ASSI { 1773} (( segid " " and resid 125 and name HG3 )) (( segid " " and resid 125 and name HN )) 2.600 .800 .800 peak 1773 spectrum 3 weight .10000E+01 volume .30990E-02 ppm1 2.264 ppm2 8.457 CV 1 ASSI { 1775} (( segid " " and resid 126 and name HN )) (( segid " " and resid 125 and name HN )) 2.700 .900 .900 peak 1775 spectrum 3 weight .10000E+01 volume .25842E-02 ppm1 7.972 ppm2 8.458 CV 1 ASSI { 1777} ( segid " " and resid 47 and name HD1%) (( segid " " and resid 125 and name HE21)) 3.100 1.200 1.200 peak 1777 spectrum 3 weight .10000E+01 volume .10519E-02 ppm1 .909 ppm2 7.658 CV 1 ASSI { 1778} ( segid " " and resid 47 and name HD1%) (( segid " " and resid 125 and name HE22)) 3.000 1.100 1.100 peak 1778 spectrum 3 weight .10000E+01 volume .14651E-02 ppm1 .910 ppm2 6.667 CV 1 ASSI { 1779} ( segid " " and resid 47 and name HG2%) (( segid " " and resid 125 and name HE21)) 3.500 1.500 1.500 peak 1779 spectrum 3 weight .10000E+01 volume .55849E-03 ppm1 1.098 ppm2 7.658 CV 1 ASSI { 1780} ( segid " " and resid 47 and name HG2%) (( segid " " and resid 125 and name HE22)) 3.700 1.700 1.700 peak 1780 spectrum 3 weight .10000E+01 volume .36647E-03 ppm1 1.097 ppm2 6.665 CV 1 ASSI { 1781} ( segid " " and resid 51 and name HD1%) (( segid " " and resid 125 and name HE21)) 3.000 1.100 1.100 peak 1781 spectrum 3 weight .10000E+01 volume .12532E-02 ppm1 .769 ppm2 7.657 CV 1 ASSI { 1782} ( segid " " and resid 51 and name HD1%) (( segid " " and resid 125 and name HE22)) 2.900 1.100 1.100 peak 1782 spectrum 3 weight .10000E+01 volume .16006E-02 ppm1 .769 ppm2 6.666 CV 1 ASSI { 1783} ( segid " " and resid 51 and name HG2%) (( segid " " and resid 125 and name HE21)) 3.100 1.200 1.200 peak 1783 spectrum 3 weight .10000E+01 volume .11453E-02 ppm1 .979 ppm2 7.658 CV 1 ASSI { 1784} ( segid " " and resid 51 and name HG2%) (( segid " " and resid 125 and name HE22)) 3.100 1.200 1.200 peak 1784 spectrum 3 weight .10000E+01 volume .10156E-02 ppm1 .978 ppm2 6.666 CV 1 ASSI { 1785} (( segid " " and resid 125 and name HB3 )) (( segid " " and resid 125 and name HE21)) 3.500 1.500 1.500 peak 1785 spectrum 3 weight .10000E+01 volume .54718E-03 ppm1 2.059 ppm2 7.658 CV 1 OR { 1785} (( segid " " and resid 125 and name HB2 )) (( segid " " and resid 125 and name HE21)) ASSI { 1786} (( segid " " and resid 125 and name HB2 )) (( segid " " and resid 125 and name HE22)) 3.700 1.700 1.700 peak 1786 spectrum 3 weight .10000E+01 volume .40329E-03 ppm1 2.060 ppm2 6.667 CV 1 OR { 1786} (( segid " " and resid 125 and name HB3 )) (( segid " " and resid 125 and name HE22)) ASSI { 1788} (( segid " " and resid 125 and name HE21)) (( segid " " and resid 125 and name HE22)) 1.700 .400 .500 peak 1788 spectrum 3 weight .10000E+01 volume .36374E-01 ppm1 7.658 ppm2 6.667 CV 1 ASSI { 1791} (( segid " " and resid 125 and name HG2 )) (( segid " " and resid 125 and name HE21)) 3.300 1.300 1.300 peak 1791 spectrum 3 weight .10000E+01 volume .81073E-03 ppm1 2.359 ppm2 7.658 CV 1 ASSI { 1792} (( segid " " and resid 125 and name HG2 )) (( segid " " and resid 125 and name HE22)) 3.500 1.600 1.600 peak 1792 spectrum 3 weight .10000E+01 volume .49024E-03 ppm1 2.358 ppm2 6.667 CV 1 ASSI { 1793} (( segid " " and resid 125 and name HG3 )) (( segid " " and resid 125 and name HE21)) 2.500 .800 .800 peak 1793 spectrum 3 weight .10000E+01 volume .37007E-02 ppm1 2.267 ppm2 7.658 CV 1 ASSI { 1794} (( segid " " and resid 125 and name HG3 )) (( segid " " and resid 125 and name HE22)) 2.600 .800 .800 peak 1794 spectrum 3 weight .10000E+01 volume .32518E-02 ppm1 2.266 ppm2 6.667 CV 1 ASSI { 1795} (( segid " " and resid 122 and name HA )) (( segid " " and resid 126 and name HN )) 2.900 1.000 1.000 peak 1795 spectrum 3 weight .10000E+01 volume .17015E-02 ppm1 4.138 ppm2 7.969 CV 1 ASSI { 1796} ( segid " " and resid 122 and name HD1%) (( segid " " and resid 126 and name HN )) 3.400 1.500 1.500 peak 1796 spectrum 3 weight .10000E+01 volume .59481E-03 ppm1 .917 ppm2 7.972 CV 1 OR { 1796} ( segid " " and resid 122 and name HD2%) (( segid " " and resid 126 and name HN )) ASSI { 1797} (( segid " " and resid 123 and name HA )) (( segid " " and resid 126 and name HN )) 2.200 .600 .600 peak 1797 spectrum 3 weight .10000E+01 volume .78628E-02 ppm1 4.021 ppm2 7.969 CV 1 ASSI { 1798} (( segid " " and resid 124 and name HA )) (( segid " " and resid 126 and name HN )) 2.900 1.000 1.000 peak 1798 spectrum 3 weight .10000E+01 volume .17015E-02 ppm1 4.124 ppm2 7.969 CV 1 ASSI { 1800} (( segid " " and resid 125 and name HA )) (( segid " " and resid 126 and name HN )) 2.900 1.000 1.000 peak 1800 spectrum 3 weight .10000E+01 volume .16741E-02 ppm1 3.912 ppm2 7.969 CV 1 ASSI { 1801} (( segid " " and resid 125 and name HB3 )) (( segid " " and resid 126 and name HN )) 2.900 1.000 1.000 peak 1801 spectrum 3 weight .10000E+01 volume .17400E-02 ppm1 2.062 ppm2 7.974 CV 1 OR { 1801} (( segid " " and resid 125 and name HB2 )) (( segid " " and resid 126 and name HN )) ASSI { 1802} (( segid " " and resid 125 and name HG2 )) (( segid " " and resid 126 and name HN )) 2.800 1.000 1.000 peak 1802 spectrum 3 weight .10000E+01 volume .21810E-02 ppm1 2.356 ppm2 7.973 CV 1 ASSI { 1803} (( segid " " and resid 125 and name HG3 )) (( segid " " and resid 126 and name HN )) 3.100 1.200 1.200 peak 1803 spectrum 3 weight .10000E+01 volume .10827E-02 ppm1 2.264 ppm2 7.974 CV 1 ASSI { 1805} (( segid " " and resid 126 and name HA )) (( segid " " and resid 126 and name HN )) 2.400 .700 .700 peak 1805 spectrum 3 weight .10000E+01 volume .53421E-02 ppm1 4.342 ppm2 7.974 CV 1 ASSI { 1806} (( segid " " and resid 126 and name HB2 )) (( segid " " and resid 126 and name HN )) 2.300 .700 .700 peak 1806 spectrum 3 weight .10000E+01 volume .63862E-02 ppm1 4.030 ppm2 7.969 CV 1 OR { 1806} (( segid " " and resid 126 and name HB3 )) (( segid " " and resid 126 and name HN )) ASSI { 1808} (( segid " " and resid 127 and name HN )) (( segid " " and resid 126 and name HN )) 2.700 .900 .900 peak 1808 spectrum 3 weight .10000E+01 volume .22641E-02 ppm1 7.487 ppm2 7.974 CV 1 ASSI { 1809} (( segid " " and resid 128 and name HN )) (( segid " " and resid 126 and name HN )) 3.200 1.300 1.300 peak 1809 spectrum 3 weight .10000E+01 volume .83740E-03 ppm1 7.660 ppm2 7.973 CV 1 ASSI { 1810} (( segid " " and resid 124 and name HA )) (( segid " " and resid 127 and name HN )) 3.000 1.200 1.200 peak 1810 spectrum 3 weight .10000E+01 volume .12249E-02 ppm1 4.131 ppm2 7.485 CV 1 ASSI { 1811} (( segid " " and resid 125 and name HA )) (( segid " " and resid 127 and name HN )) 3.600 1.600 1.600 peak 1811 spectrum 3 weight .10000E+01 volume .45841E-03 ppm1 3.905 ppm2 7.485 CV 1 ASSI { 1812} (( segid " " and resid 125 and name HN )) (( segid " " and resid 127 and name HN )) 3.500 1.600 1.600 peak 1812 spectrum 3 weight .10000E+01 volume .49608E-03 ppm1 8.460 ppm2 7.485 CV 1 ASSI { 1813} (( segid " " and resid 126 and name HA )) (( segid " " and resid 127 and name HN )) 2.900 1.100 1.100 peak 1813 spectrum 3 weight .10000E+01 volume .16113E-02 ppm1 4.342 ppm2 7.485 CV 1 ASSI { 1815} (( segid " " and resid 127 and name HA )) (( segid " " and resid 127 and name HN )) 2.400 .700 .700 peak 1815 spectrum 3 weight .10000E+01 volume .48289E-02 ppm1 4.273 ppm2 7.485 CV 1 ASSI { 1816} (( segid " " and resid 127 and name HB2 )) (( segid " " and resid 127 and name HN )) 2.500 .800 .800 peak 1816 spectrum 3 weight .10000E+01 volume .41795E-02 ppm1 1.943 ppm2 7.485 CV 1 OR { 1816} (( segid " " and resid 127 and name HB3 )) (( segid " " and resid 127 and name HN )) ASSI { 1817} (( segid " " and resid 127 and name HD2 )) (( segid " " and resid 127 and name HN )) 3.000 1.100 1.100 peak 1817 spectrum 3 weight .10000E+01 volume .14094E-02 ppm1 1.483 ppm2 7.484 CV 1 OR { 1817} (( segid " " and resid 127 and name HD3 )) (( segid " " and resid 127 and name HN )) ASSI { 1818} (( segid " " and resid 127 and name HG3 )) (( segid " " and resid 127 and name HN )) 2.700 .900 .900 peak 1818 spectrum 3 weight .10000E+01 volume .23986E-02 ppm1 1.646 ppm2 7.484 CV 1 OR { 1818} (( segid " " and resid 127 and name HG2 )) (( segid " " and resid 127 and name HN )) ASSI { 1820} (( segid " " and resid 125 and name HA )) (( segid " " and resid 128 and name HN )) 3.200 1.300 1.300 peak 1820 spectrum 3 weight .10000E+01 volume .93797E-03 ppm1 3.911 ppm2 7.663 CV 1 ASSI { 1821} (( segid " " and resid 126 and name HA )) (( segid " " and resid 128 and name HN )) 2.700 .900 .900 peak 1821 spectrum 3 weight .10000E+01 volume .26682E-02 ppm1 4.343 ppm2 7.663 CV 1 ASSI { 1823} (( segid " " and resid 127 and name HA )) (( segid " " and resid 128 and name HN )) 2.900 1.100 1.100 peak 1823 spectrum 3 weight .10000E+01 volume .15665E-02 ppm1 4.273 ppm2 7.663 CV 1 ASSI { 1824} (( segid " " and resid 127 and name HN )) (( segid " " and resid 128 and name HN )) 2.700 .900 .900 peak 1824 spectrum 3 weight .10000E+01 volume .24374E-02 ppm1 7.486 ppm2 7.663 CV 1 ASSI { 1825} (( segid " " and resid 128 and name HA )) (( segid " " and resid 128 and name HN )) 2.500 .800 .800 peak 1825 spectrum 3 weight .10000E+01 volume .37849E-02 ppm1 4.370 ppm2 7.663 CV 1 ASSI { 1826} (( segid " " and resid 128 and name HB2 )) (( segid " " and resid 128 and name HN )) 2.800 1.000 1.000 peak 1826 spectrum 3 weight .10000E+01 volume .18569E-02 ppm1 2.281 ppm2 7.662 CV 1 ASSI { 1827} (( segid " " and resid 128 and name HB3 )) (( segid " " and resid 128 and name HN )) 2.600 .800 .800 peak 1827 spectrum 3 weight .10000E+01 volume .34516E-02 ppm1 1.943 ppm2 7.664 CV 1 ASSI { 1828} (( segid " " and resid 128 and name HG2 )) (( segid " " and resid 128 and name HN )) 2.800 1.000 1.000 peak 1828 spectrum 3 weight .10000E+01 volume .19624E-02 ppm1 2.492 ppm2 7.662 CV 1 ASSI { 1829} (( segid " " and resid 128 and name HG3 )) (( segid " " and resid 128 and name HN )) 2.700 .900 .900 peak 1829 spectrum 3 weight .10000E+01 volume .26593E-02 ppm1 2.238 ppm2 7.663 CV 1 ASSI { 1830} (( segid " " and resid 41 and name HB )) (( segid " " and resid 128 and name HE22)) 3.500 1.500 1.500 peak 1830 spectrum 3 weight .10000E+01 volume .57054E-03 ppm1 2.068 ppm2 6.485 CV 1 ASSI { 1831} (( segid " " and resid 41 and name HB )) (( segid " " and resid 128 and name HE21)) 3.600 1.600 1.600 peak 1831 spectrum 3 weight .10000E+01 volume .42296E-03 ppm1 2.069 ppm2 7.658 CV 1 ASSI { 1832} ( segid " " and resid 41 and name HG2%) (( segid " " and resid 128 and name HE21)) 2.800 .900 .900 peak 1832 spectrum 3 weight .10000E+01 volume .22286E-02 ppm1 .872 ppm2 7.657 CV 1 OR { 1832} ( segid " " and resid 41 and name HG1%) (( segid " " and resid 128 and name HE21)) ASSI { 1833} ( segid " " and resid 41 and name HG2%) (( segid " " and resid 128 and name HE22)) 2.900 1.100 1.100 peak 1833 spectrum 3 weight .10000E+01 volume .16144E-02 ppm1 .875 ppm2 6.487 CV 1 OR { 1833} ( segid " " and resid 41 and name HG1%) (( segid " " and resid 128 and name HE22)) ASSI { 1834} (( segid " " and resid 42 and name HA )) (( segid " " and resid 128 and name HE22)) 3.500 1.600 1.600 peak 1834 spectrum 3 weight .10000E+01 volume .48932E-03 ppm1 4.899 ppm2 6.489 CV 1 ASSI { 1835} (( segid " " and resid 128 and name HA )) (( segid " " and resid 128 and name HE21)) 3.500 1.500 1.500 peak 1835 spectrum 3 weight .10000E+01 volume .53693E-03 ppm1 4.370 ppm2 7.657 CV 1 ASSI { 1836} (( segid " " and resid 128 and name HA )) (( segid " " and resid 128 and name HE22)) 3.700 1.700 1.700 peak 1836 spectrum 3 weight .10000E+01 volume .37238E-03 ppm1 4.370 ppm2 6.487 CV 1 ASSI { 1837} (( segid " " and resid 128 and name HB3 )) (( segid " " and resid 128 and name HE21)) 3.200 1.300 1.300 peak 1837 spectrum 3 weight .10000E+01 volume .92120E-03 ppm1 1.944 ppm2 7.658 CV 1 ASSI { 1838} (( segid " " and resid 128 and name HB3 )) (( segid " " and resid 128 and name HE22)) 3.700 1.700 1.700 peak 1838 spectrum 3 weight .10000E+01 volume .35582E-03 ppm1 1.943 ppm2 6.486 CV 1 ASSI { 1841} (( segid " " and resid 128 and name HE22)) (( segid " " and resid 128 and name HE21)) 1.700 .300 .500 peak 1841 spectrum 3 weight .10000E+01 volume .47417E-01 ppm1 6.484 ppm2 7.658 CV 1 ASSI { 1843} (( segid " " and resid 128 and name HG2 )) (( segid " " and resid 128 and name HE21)) 2.600 .800 .800 peak 1843 spectrum 3 weight .10000E+01 volume .34094E-02 ppm1 2.490 ppm2 7.658 CV 1 ASSI { 1844} (( segid " " and resid 128 and name HG2 )) (( segid " " and resid 128 and name HE22)) 2.700 .900 .900 peak 1844 spectrum 3 weight .10000E+01 volume .25744E-02 ppm1 2.492 ppm2 6.487 CV 1 ASSI { 1845} (( segid " " and resid 128 and name HG3 )) (( segid " " and resid 128 and name HE21)) 2.600 .900 .900 peak 1845 spectrum 3 weight .10000E+01 volume .28594E-02 ppm1 2.233 ppm2 7.658 CV 1 ASSI { 1846} (( segid " " and resid 128 and name HG3 )) (( segid " " and resid 128 and name HE22)) 3.000 1.100 1.100 peak 1846 spectrum 3 weight .10000E+01 volume .14113E-02 ppm1 2.232 ppm2 6.486 CV 1 ASSI { 1847} (( segid " " and resid 44 and name HA )) (( segid " " and resid 129 and name HN )) 3.500 1.500 1.500 peak 1847 spectrum 3 weight .10000E+01 volume .52967E-03 ppm1 4.019 ppm2 7.681 CV 1 ASSI { 1848} (( segid " " and resid 44 and name HB )) (( segid " " and resid 129 and name HN )) 2.700 .900 .900 peak 1848 spectrum 3 weight .10000E+01 volume .22433E-02 ppm1 1.911 ppm2 7.679 CV 1 ASSI { 1849} ( segid " " and resid 44 and name HD1%) (( segid " " and resid 129 and name HN )) 3.500 1.500 1.500 peak 1849 spectrum 3 weight .10000E+01 volume .54817E-03 ppm1 .953 ppm2 7.678 CV 1 ASSI { 1850} (( segid " " and resid 125 and name HA )) (( segid " " and resid 129 and name HN )) 3.700 1.700 1.700 peak 1850 spectrum 3 weight .10000E+01 volume .37304E-03 ppm1 3.905 ppm2 7.678 CV 1 ASSI { 1851} (( segid " " and resid 126 and name HA )) (( segid " " and resid 129 and name HN )) 2.400 .700 .700 peak 1851 spectrum 3 weight .10000E+01 volume .56666E-02 ppm1 4.344 ppm2 7.681 CV 1 ASSI { 1852} (( segid " " and resid 128 and name HA )) (( segid " " and resid 129 and name HN )) 2.300 .700 .700 peak 1852 spectrum 3 weight .10000E+01 volume .62904E-02 ppm1 4.365 ppm2 7.682 CV 1 ASSI { 1853} (( segid " " and resid 129 and name HA )) (( segid " " and resid 129 and name HN )) 2.400 .700 .700 peak 1853 spectrum 3 weight .10000E+01 volume .48885E-02 ppm1 4.179 ppm2 7.682 CV 1 ASSI { 1854} (( segid " " and resid 129 and name HB2 )) (( segid " " and resid 129 and name HN )) 2.900 1.100 1.100 peak 1854 spectrum 3 weight .10000E+01 volume .14995E-02 ppm1 2.172 ppm2 7.680 CV 1 ASSI { 1855} (( segid " " and resid 129 and name HB3 )) (( segid " " and resid 129 and name HN )) 2.400 .700 .700 peak 1855 spectrum 3 weight .10000E+01 volume .45726E-02 ppm1 1.978 ppm2 7.680 CV 1 ASSI { 1856} (( segid " " and resid 129 and name HG2 )) (( segid " " and resid 129 and name HN )) 2.500 .800 .800 peak 1856 spectrum 3 weight .10000E+01 volume .40652E-02 ppm1 2.383 ppm2 7.679 CV 1 ASSI { 1857} (( segid " " and resid 129 and name HG3 )) (( segid " " and resid 129 and name HN )) 2.800 1.000 1.000 peak 1857 spectrum 3 weight .10000E+01 volume .21330E-02 ppm1 2.263 ppm2 7.679 CV 1 ASSI { 1858} ( segid " " and resid 44 and name HD1%) (( segid " " and resid 129 and name HE21)) 3.600 1.600 1.600 peak 1858 spectrum 3 weight .10000E+01 volume .43468E-03 ppm1 .955 ppm2 7.479 CV 1 ASSI { 1859} ( segid " " and resid 44 and name HD1%) (( segid " " and resid 129 and name HE22)) 3.600 1.600 1.600 peak 1859 spectrum 3 weight .10000E+01 volume .48048E-03 ppm1 .954 ppm2 6.817 CV 1 ASSI { 1860} (( segid " " and resid 44 and name HG13)) (( segid " " and resid 129 and name HE21)) 3.700 1.700 1.700 peak 1860 spectrum 3 weight .10000E+01 volume .40588E-03 ppm1 1.368 ppm2 7.473 CV 1 ASSI { 1865} (( segid " " and resid 129 and name HG2 )) (( segid " " and resid 129 and name HE21)) 2.500 .800 .800 peak 1865 spectrum 3 weight .10000E+01 volume .41750E-02 ppm1 2.381 ppm2 7.473 CV 1 ASSI { 1866} (( segid " " and resid 129 and name HG2 )) (( segid " " and resid 129 and name HE22)) 2.700 .900 .900 peak 1866 spectrum 3 weight .10000E+01 volume .22946E-02 ppm1 2.383 ppm2 6.816 CV 1 ASSI { 1867} (( segid " " and resid 129 and name HG3 )) (( segid " " and resid 129 and name HE21)) 3.400 1.400 1.400 peak 1867 spectrum 3 weight .10000E+01 volume .65690E-03 ppm1 2.264 ppm2 7.474 CV 1 ASSI { 1868} (( segid " " and resid 129 and name HG3 )) (( segid " " and resid 129 and name HE22)) 3.400 1.500 1.500 peak 1868 spectrum 3 weight .10000E+01 volume .57670E-03 ppm1 2.264 ppm2 6.816 CV 1 ASSI { 1911} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 32 and name HN )) 2.700 .900 .900 peak 1911 spectrum 3 weight .10000E+01 volume .24309E-02 ppm1 2.108 ppm2 8.237 CV 1 OR { 1911} ( segid " " and resid 32 and name HE% ) (( segid " " and resid 32 and name HN )) ! ambiguous ASSI { 391} (( segid " " and resid 103 and name HG12)) ( segid " " and resid 24 and name HD% ) 2.400 .700 .700 peak 391 spectrum 1 weight .10000E+01 volume .45146E-02 ppm1 1.710 ppm2 7.153 CV 1 OR { 391} ( segid " " and resid 18 and name HB% ) ( segid " " and resid 17 and name HD% ) ASSI { 393} ( segid " " and resid 21 and name HB% ) ( segid " " and resid 17 and name HD% ) 2.500 .800 .800 peak 393 spectrum 1 weight .10000E+01 volume .42710E-02 ppm1 .928 ppm2 7.154 CV 1 OR { 393} ( segid " " and resid 98 and name HG1%) ( segid " " and resid 17 and name HD% ) ASSI { 395} (( segid " " and resid 68 and name HA )) ( segid " " and resid 24 and name HD% ) 2.700 .900 .900 peak 395 spectrum 1 weight .10000E+01 volume .25048E-02 ppm1 4.039 ppm2 7.153 CV 1 OR { 395} (( segid " " and resid 64 and name HA )) ( segid " " and resid 24 and name HD% ) ASSI { 397} (( segid " " and resid 68 and name HA )) ( segid " " and resid 24 and name HE% ) 2.900 1.100 1.100 peak 397 spectrum 1 weight .10000E+01 volume .16082E-02 ppm1 4.040 ppm2 7.193 CV 1 OR { 397} (( segid " " and resid 64 and name HA )) ( segid " " and resid 24 and name HE% ) ASSI { 403} (( segid " " and resid 68 and name HB3 )) (( segid " " and resid 24 and name HZ )) 2.900 1.000 1.000 peak 403 spectrum 1 weight .10000E+01 volume .17595E-02 ppm1 1.147 ppm2 7.151 CV 1 OR { 403} (( segid " " and resid 103 and name HG13)) ( segid " " and resid 24 and name HD% ) ASSI { 405} (( segid " " and resid 31 and name HA )) ( segid " " and resid 31 and name HB% ) 2.200 .600 .600 peak 405 spectrum 1 weight .10000E+01 volume .94565E-02 ppm1 3.742 ppm2 .754 CV 1 OR { 405} (( segid " " and resid 51 and name HA )) ( segid " " and resid 51 and name HD1%) ASSI { 407} (( segid " " and resid 39 and name HB2 )) ( segid " " and resid 50 and name HD1%) 3.300 1.400 1.400 peak 407 spectrum 1 weight .10000E+01 volume .68473E-03 ppm1 3.061 ppm2 .689 CV 1 OR { 407} (( segid " " and resid 117 and name HD2 )) ( segid " " and resid 50 and name HD1%) OR { 407} (( segid " " and resid 117 and name HD3 )) ( segid " " and resid 50 and name HD1%) ASSI { 409} (( segid " " and resid 39 and name HB2 )) ( segid " " and resid 50 and name HD2%) 2.800 1.000 1.000 peak 409 spectrum 1 weight .10000E+01 volume .20743E-02 ppm1 3.061 ppm2 .474 CV 1 OR { 409} (( segid " " and resid 117 and name HD2 )) ( segid " " and resid 50 and name HD2%) OR { 409} (( segid " " and resid 117 and name HD3 )) ( segid " " and resid 50 and name HD2%) ASSI { 411} (( segid " " and resid 35 and name HG )) (( segid " " and resid 54 and name HE1 )) 2.500 .800 .800 peak 411 spectrum 1 weight .10000E+01 volume .35789E-02 ppm1 1.295 ppm2 7.435 CV 1 OR { 411} ( segid " " and resid 114 and name HG1%) (( segid " " and resid 54 and name HE1 )) ASSI { 413} ( segid " " and resid 114 and name HG1%) ( segid " " and resid 57 and name HD% ) 2.600 .800 .800 peak 413 spectrum 1 weight .10000E+01 volume .34411E-02 ppm1 1.290 ppm2 7.282 CV 1 OR { 413} (( segid " " and resid 35 and name HG )) ( segid " " and resid 57 and name HD% ) ASSI { 415} ( segid " " and resid 114 and name HG1%) ( segid " " and resid 57 and name HE% ) 2.500 .800 .800 peak 415 spectrum 1 weight .10000E+01 volume .39136E-02 ppm1 1.292 ppm2 7.173 CV 1 OR { 415} (( segid " " and resid 35 and name HG )) ( segid " " and resid 57 and name HE% ) ASSI { 417} ( segid " " and resid 35 and name HD2%) ( segid " " and resid 57 and name HE% ) 2.600 .800 .800 peak 417 spectrum 1 weight .10000E+01 volume .33025E-02 ppm1 .641 ppm2 7.178 CV 1 OR { 417} ( segid " " and resid 110 and name HG2%) ( segid " " and resid 57 and name HE% ) ASSI { 419} ( segid " " and resid 35 and name HD2%) (( segid " " and resid 57 and name HZ )) 2.600 .800 .800 peak 419 spectrum 1 weight .10000E+01 volume .32991E-02 ppm1 .640 ppm2 6.815 CV 1 OR { 419} ( segid " " and resid 110 and name HG2%) (( segid " " and resid 57 and name HZ )) ASSI { 421} (( segid " " and resid 74 and name HB )) ( segid " " and resid 74 and name HG2%) 2.400 .700 .700 peak 421 spectrum 1 weight .10000E+01 volume .56981E-02 ppm1 2.229 ppm2 1.192 CV 1 OR { 421} (( segid " " and resid 16 and name HB2 )) ( segid " " and resid 74 and name HG2%) ASSI { 423} (( segid " " and resid 17 and name HB2 )) ( segid " " and resid 78 and name HB% ) 2.600 .900 .900 peak 423 spectrum 1 weight .10000E+01 volume .27977E-02 ppm1 3.349 ppm2 1.304 CV 1 OR { 423} (( segid " " and resid 10 and name HA )) ( segid " " and resid 78 and name HB% ) ASSI { 265} ( segid " " and resid 103 and name HD1%) ( segid " " and resid 71 and name HD1%) 2.800 1.000 1.000 peak 265 spectrum 2 weight .10000E+01 volume .18112E-02 ppm1 .928 ppm2 .403 CV 1 OR { 265} ( segid " " and resid 98 and name HG1%) ( segid " " and resid 71 and name HD1%) ASSI { 267} ( segid " " and resid 103 and name HD1%) ( segid " " and resid 71 and name HG2%) 2.500 .800 .800 peak 267 spectrum 2 weight .10000E+01 volume .41284E-02 ppm1 .877 ppm2 .570 CV 1 OR { 267} ( segid " " and resid 98 and name HG2%) ( segid " " and resid 71 and name HG2%) ASSI { 1873} (( segid " " and resid 5 and name HN )) (( segid " " and resid 4 and name HN )) 3.200 1.200 1.200 peak 1873 spectrum 3 weight .10000E+01 volume .98081E-03 ppm1 8.232 ppm2 8.617 CV 1 OR { 1873} (( segid " " and resid 6 and name HN )) (( segid " " and resid 4 and name HN )) ASSI { 1875} (( segid " " and resid 6 and name HN )) (( segid " " and resid 7 and name HN )) 2.600 .900 .900 peak 1875 spectrum 3 weight .10000E+01 volume .30684E-02 ppm1 8.221 ppm2 8.267 CV 1 OR { 1875} (( segid " " and resid 5 and name HN )) (( segid " " and resid 7 and name HN )) ASSI { 1879} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HN )) 2.500 .800 .800 peak 1879 spectrum 3 weight .10000E+01 volume .35969E-02 ppm1 4.067 ppm2 8.268 CV 1 OR { 1879} (( segid " " and resid 4 and name HA )) (( segid " " and resid 7 and name HN )) ASSI { 1881} (( segid " " and resid 10 and name HN )) (( segid " " and resid 9 and name HN )) 2.400 .700 .700 peak 1881 spectrum 3 weight .10000E+01 volume .45724E-02 ppm1 8.081 ppm2 7.830 CV 1 OR { 1881} (( segid " " and resid 11 and name HN )) (( segid " " and resid 9 and name HN )) ASSI { 1887} (( segid " " and resid 11 and name HN )) (( segid " " and resid 12 and name HN )) 2.800 1.000 1.000 peak 1887 spectrum 3 weight .10000E+01 volume .20040E-02 ppm1 8.085 ppm2 8.169 CV 1 OR { 1887} (( segid " " and resid 10 and name HN )) (( segid " " and resid 12 and name HN )) ASSI { 1889} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 14 and name HN )) 2.800 1.000 1.000 peak 1889 spectrum 3 weight .10000E+01 volume .20415E-02 ppm1 3.375 ppm2 9.222 CV 1 OR { 1889} (( segid " " and resid 10 and name HA )) (( segid " " and resid 14 and name HN )) ASSI { 1891} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HN )) 2.600 .800 .800 peak 1891 spectrum 3 weight .10000E+01 volume .32545E-02 ppm1 3.902 ppm2 8.688 CV 1 OR { 1891} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 15 and name HN )) ASSI { 1893} (( segid " " and resid 18 and name HN )) (( segid " " and resid 17 and name HN )) 2.900 1.000 1.000 peak 1893 spectrum 3 weight .10000E+01 volume .17948E-02 ppm1 8.423 ppm2 9.084 CV 1 OR { 1893} (( segid " " and resid 19 and name HN )) (( segid " " and resid 17 and name HN )) ASSI { 1895} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HN )) 2.600 .800 .800 peak 1895 spectrum 3 weight .10000E+01 volume .30967E-02 ppm1 3.938 ppm2 8.423 CV 1 OR { 1895} (( segid " " and resid 17 and name HA )) (( segid " " and resid 18 and name HN )) ASSI { 1901} (( segid " " and resid 19 and name HN )) (( segid " " and resid 20 and name HN )) 2.800 1.000 1.000 peak 1901 spectrum 3 weight .10000E+01 volume .18272E-02 ppm1 8.425 ppm2 7.560 CV 1 OR { 1901} (( segid " " and resid 18 and name HN )) (( segid " " and resid 20 and name HN )) ASSI { 1903} (( segid " " and resid 28 and name HN )) (( segid " " and resid 27 and name HN )) 2.800 1.000 1.000 peak 1903 spectrum 3 weight .10000E+01 volume .19556E-02 ppm1 8.281 ppm2 8.558 CV 1 OR { 1903} (( segid " " and resid 29 and name HN )) (( segid " " and resid 27 and name HN )) ASSI { 1909} (( segid " " and resid 29 and name HN )) (( segid " " and resid 30 and name HN )) 2.500 .800 .800 peak 1909 spectrum 3 weight .10000E+01 volume .36359E-02 ppm1 8.279 ppm2 8.049 CV 1 OR { 1909} (( segid " " and resid 28 and name HN )) (( segid " " and resid 30 and name HN )) ASSI { 1913} (( segid " " and resid 32 and name HN )) (( segid " " and resid 33 and name HN )) 2.700 .900 .900 peak 1913 spectrum 3 weight .10000E+01 volume .27388E-02 ppm1 8.238 ppm2 7.341 CV 1 OR { 1913} (( segid " " and resid 35 and name HN )) (( segid " " and resid 33 and name HN )) ASSI { 1915} (( segid " " and resid 35 and name HN )) (( segid " " and resid 36 and name HN )) 2.700 .900 .900 peak 1915 spectrum 3 weight .10000E+01 volume .22516E-02 ppm1 8.247 ppm2 7.318 CV 1 OR { 1915} (( segid " " and resid 38 and name HN )) (( segid " " and resid 36 and name HN )) ASSI { 1917} (( segid " " and resid 35 and name HN )) (( segid " " and resid 37 and name HN )) 2.700 .900 .900 peak 1917 spectrum 3 weight .10000E+01 volume .23465E-02 ppm1 8.251 ppm2 7.364 CV 1 OR { 1917} (( segid " " and resid 38 and name HN )) (( segid " " and resid 37 and name HN )) ASSI { 1919} (( segid " " and resid 40 and name HN )) (( segid " " and resid 39 and name HN )) 2.800 1.000 1.000 peak 1919 spectrum 3 weight .10000E+01 volume .19060E-02 ppm1 8.261 ppm2 7.600 CV 1 OR { 1919} (( segid " " and resid 38 and name HN )) (( segid " " and resid 39 and name HN )) ASSI { 1921} (( segid " " and resid 47 and name HN )) (( segid " " and resid 48 and name HN )) 2.600 .900 .900 peak 1921 spectrum 3 weight .10000E+01 volume .28210E-02 ppm1 7.822 ppm2 8.556 CV 1 OR { 1921} (( segid " " and resid 50 and name HN )) (( segid " " and resid 48 and name HN )) ASSI { 1923} (( segid " " and resid 49 and name HA2 )) (( segid " " and resid 49 and name HN )) 2.200 .600 .600 peak 1923 spectrum 3 weight .10000E+01 volume .88233E-02 ppm1 3.996 ppm2 8.031 CV 1 OR { 1923} (( segid " " and resid 49 and name HA1 )) (( segid " " and resid 49 and name HN )) OR { 1923} (( segid " " and resid 48 and name HA )) (( segid " " and resid 49 and name HN )) ASSI { 1925} (( segid " " and resid 49 and name HA2 )) (( segid " " and resid 50 and name HN )) 2.600 .800 .800 peak 1925 spectrum 3 weight .10000E+01 volume .31699E-02 ppm1 3.995 ppm2 7.836 CV 1 OR { 1925} (( segid " " and resid 49 and name HA1 )) (( segid " " and resid 50 and name HN )) OR { 1925} (( segid " " and resid 48 and name HA )) (( segid " " and resid 50 and name HN )) ASSI { 1927} (( segid " " and resid 48 and name HA )) (( segid " " and resid 51 and name HN )) 2.900 1.100 1.100 peak 1927 spectrum 3 weight .10000E+01 volume .14903E-02 ppm1 3.996 ppm2 8.584 CV 1 OR { 1927} (( segid " " and resid 49 and name HA1 )) (( segid " " and resid 51 and name HN )) OR { 1927} (( segid " " and resid 49 and name HA2 )) (( segid " " and resid 51 and name HN )) ASSI { 1929} (( segid " " and resid 49 and name HA1 )) (( segid " " and resid 52 and name HN )) 2.800 .900 .900 peak 1929 spectrum 3 weight .10000E+01 volume .22218E-02 ppm1 3.995 ppm2 8.279 CV 1 OR { 1929} (( segid " " and resid 48 and name HA )) (( segid " " and resid 52 and name HN )) OR { 1929} (( segid " " and resid 49 and name HA2 )) (( segid " " and resid 52 and name HN )) ASSI { 1931} (( segid " " and resid 58 and name HA )) (( segid " " and resid 58 and name HN )) 3.000 1.100 1.100 peak 1931 spectrum 3 weight .10000E+01 volume .12651E-02 ppm1 4.365 ppm2 9.022 CV 1 OR { 1931} (( segid " " and resid 55 and name HA )) (( segid " " and resid 58 and name HN )) ASSI { 1933} (( segid " " and resid 66 and name HN )) (( segid " " and resid 65 and name HN )) 2.800 1.000 1.000 peak 1933 spectrum 3 weight .10000E+01 volume .22068E-02 ppm1 7.506 ppm2 8.668 CV 1 OR { 1933} (( segid " " and resid 67 and name HN )) (( segid " " and resid 65 and name HN )) ASSI { 1939} (( segid " " and resid 67 and name HN )) (( segid " " and resid 68 and name HN )) 2.900 1.000 1.000 peak 1939 spectrum 3 weight .10000E+01 volume .17481E-02 ppm1 7.505 ppm2 8.020 CV 1 OR { 1939} (( segid " " and resid 66 and name HN )) (( segid " " and resid 68 and name HN )) ASSI { 1943} ( segid " " and resid 13 and name HD1%) (( segid " " and resid 77 and name HN )) 3.600 1.600 1.600 peak 1943 spectrum 3 weight .10000E+01 volume .46977E-03 ppm1 .998 ppm2 8.147 CV 1 OR { 1943} ( segid " " and resid 81 and name HG2%) (( segid " " and resid 77 and name HN )) ASSI { 1945} ( segid " " and resid 13 and name HD2%) (( segid " " and resid 77 and name HN )) 3.000 1.100 1.100 peak 1945 spectrum 3 weight .10000E+01 volume .12640E-02 ppm1 .812 ppm2 8.147 CV 1 OR { 1945} ( segid " " and resid 81 and name HD1%) (( segid " " and resid 77 and name HN )) ASSI { 1947} ( segid " " and resid 13 and name HD1%) (( segid " " and resid 78 and name HN )) 3.200 1.300 1.300 peak 1947 spectrum 3 weight .10000E+01 volume .92965E-03 ppm1 .999 ppm2 7.789 CV 1 OR { 1947} ( segid " " and resid 81 and name HG2%) (( segid " " and resid 78 and name HN )) ASSI { 1949} ( segid " " and resid 13 and name HD2%) (( segid " " and resid 78 and name HN )) 2.600 .900 .900 peak 1949 spectrum 3 weight .10000E+01 volume .28150E-02 ppm1 .812 ppm2 7.789 CV 1 OR { 1949} ( segid " " and resid 81 and name HD1%) (( segid " " and resid 78 and name HN )) ASSI { 1951} ( segid " " and resid 81 and name HD1%) (( segid " " and resid 79 and name HN )) 3.200 1.300 1.300 peak 1951 spectrum 3 weight .10000E+01 volume .91956E-03 ppm1 .813 ppm2 7.615 CV 1 OR { 1951} ( segid " " and resid 13 and name HD2%) (( segid " " and resid 79 and name HN )) ASSI { 1953} (( segid " " and resid 80 and name HG2 )) (( segid " " and resid 81 and name HN )) 2.700 .900 .900 peak 1953 spectrum 3 weight .10000E+01 volume .24050E-02 ppm1 1.736 ppm2 8.298 CV 1 OR { 1953} (( segid " " and resid 81 and name HG13)) (( segid " " and resid 81 and name HN )) ASSI { 1955} ( segid " " and resid 87 and name HG2%) (( segid " " and resid 84 and name HN )) 3.500 1.600 1.600 peak 1955 spectrum 3 weight .10000E+01 volume .49841E-03 ppm1 .812 ppm2 8.402 CV 1 OR { 1955} ( segid " " and resid 81 and name HD1%) (( segid " " and resid 84 and name HN )) ASSI { 1957} ( segid " " and resid 96 and name HG2%) (( segid " " and resid 96 and name HN )) 2.400 .700 .700 peak 1957 spectrum 3 weight .10000E+01 volume .46793E-02 ppm1 1.275 ppm2 7.329 CV 1 OR { 1957} (( segid " " and resid 94 and name HG3 )) (( segid " " and resid 96 and name HN )) ASSI { 1959} ( segid " " and resid 98 and name HG2%) (( segid " " and resid 99 and name HN )) 2.800 .900 .900 peak 1959 spectrum 3 weight .10000E+01 volume .22388E-02 ppm1 .940 ppm2 7.117 CV 1 OR { 1959} ( segid " " and resid 98 and name HG1%) (( segid " " and resid 99 and name HN )) OR { 1959} ( segid " " and resid 103 and name HD1%) (( segid " " and resid 99 and name HN )) ASSI { 1961} (( segid " " and resid 110 and name HN )) (( segid " " and resid 108 and name HN )) 4.200 2.200 1.800 peak 1961 spectrum 3 weight .10000E+01 volume .17698E-03 ppm1 8.370 ppm2 8.193 CV 1 OR { 1961} (( segid " " and resid 106 and name HN )) (( segid " " and resid 108 and name HN )) ASSI { 1963} (( segid " " and resid 113 and name HA )) (( segid " " and resid 113 and name HN )) 2.700 .900 .900 peak 1963 spectrum 3 weight .10000E+01 volume .25628E-02 ppm1 4.166 ppm2 8.033 CV 1 OR { 1963} (( segid " " and resid 112 and name HA )) (( segid " " and resid 113 and name HN )) ASSI { 1965} (( segid " " and resid 113 and name HA )) (( segid " " and resid 114 and name HN )) 3.200 1.200 1.200 peak 1965 spectrum 3 weight .10000E+01 volume .98003E-03 ppm1 4.165 ppm2 7.828 CV 1 OR { 1965} (( segid " " and resid 112 and name HA )) (( segid " " and resid 114 and name HN )) ASSI { 1971} (( segid " " and resid 117 and name HN )) (( segid " " and resid 118 and name HN )) 2.600 .900 .900 peak 1971 spectrum 3 weight .10000E+01 volume .30577E-02 ppm1 7.988 ppm2 8.262 CV 1 OR { 1971} (( segid " " and resid 119 and name HN )) (( segid " " and resid 118 and name HN )) ASSI { 1975} (( segid " " and resid 124 and name HA )) (( segid " " and resid 124 and name HN )) 2.600 .800 .800 peak 1975 spectrum 3 weight .10000E+01 volume .31825E-02 ppm1 4.135 ppm2 7.852 CV 1 OR { 1975} (( segid " " and resid 122 and name HA )) (( segid " " and resid 124 and name HN )) ASSI { 1977} (( segid " " and resid 125 and name HB3 )) (( segid " " and resid 125 and name HN )) 2.300 .700 .700 peak 1977 spectrum 3 weight .10000E+01 volume .62675E-02 ppm1 2.060 ppm2 8.458 CV 1 OR { 1977} (( segid " " and resid 124 and name HB3 )) (( segid " " and resid 125 and name HN )) OR { 1977} (( segid " " and resid 125 and name HB2 )) (( segid " " and resid 125 and name HN )) ASSI { 1979} (( segid " " and resid 126 and name HB3 )) (( segid " " and resid 127 and name HN )) 2.800 1.000 1.000 peak 1979 spectrum 3 weight .10000E+01 volume .19538E-02 ppm1 4.018 ppm2 7.483 CV 1 OR { 1979} (( segid " " and resid 126 and name HB2 )) (( segid " " and resid 127 and name HN )) OR { 1979} (( segid " " and resid 123 and name HA )) (( segid " " and resid 127 and name HN )) ASSI { 1981} (( segid " " and resid 128 and name HN )) (( segid " " and resid 127 and name HN )) 2.600 .800 .800 peak 1981 spectrum 3 weight .10000E+01 volume .32666E-02 ppm1 7.660 ppm2 7.485 CV 1 OR { 1981} (( segid " " and resid 129 and name HN )) (( segid " " and resid 127 and name HN ))
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