NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | position | program | type | subtype | subsubtype |
13270 | 1ugl | 5848 | cing | recoord | 1-original | 1 | XPLOR/CNS | distance | NOE | ambi |
ASSI { 1} (( segid " " and resid 5 and name HN )) (( segid " " and resid 5 and name HA )) 2.800 1.000 1.000 peak 1 spectrum 1 weight .10000E+01 volume .16255E-02 ppm1 8.349 ppm2 4.458 CV ASSI { 2} (( segid " " and resid 5 and name HN )) (( segid " " and resid 5 and name HB2 )) 2.700 2.700 3.300 peak 2 spectrum 1 weight .10000E+01 volume .21248E-02 ppm1 8.344 ppm2 1.999 CV ASSI { 3} (( segid " " and resid 5 and name HN )) (( segid " " and resid 5 and name HB3 )) 3.200 1.300 1.300 peak 3 spectrum 1 weight .10000E+01 volume .73622E-03 ppm1 8.345 ppm2 2.059 CV ASSI { 4} (( segid " " and resid 7 and name HB )) (( segid " " and resid 7 and name HA )) 2.900 1.000 1.000 peak 4 spectrum 1 weight .10000E+01 volume .13850E-02 ppm1 3.937 ppm2 4.855 CV ASSI { 5} ( segid " " and resid 7 and name HG2%) (( segid " " and resid 7 and name HA )) 2.400 .700 .700 peak 5 spectrum 1 weight .10000E+01 volume .45922E-02 ppm1 1.107 ppm2 4.857 CV ASSI { 9} (( segid " " and resid 8 and name HD2 )) (( segid " " and resid 8 and name HA )) 3.200 1.300 1.300 peak 9 spectrum 1 weight .10000E+01 volume .74715E-03 ppm1 2.778 ppm2 4.406 CV ASSI { 10} (( segid " " and resid 8 and name HD3 )) (( segid " " and resid 8 and name HA )) 3.300 1.400 1.400 peak 10 spectrum 1 weight .10000E+01 volume .58314E-03 ppm1 2.727 ppm2 4.401 CV ASSI { 11} (( segid " " and resid 8 and name HN )) (( segid " " and resid 8 and name HA )) 2.700 .900 .900 peak 11 spectrum 1 weight .10000E+01 volume .19572E-02 ppm1 8.254 ppm2 4.406 CV ASSI { 12} (( segid " " and resid 9 and name HN )) (( segid " " and resid 9 and name HA1 )) 2.600 .900 .900 peak 12 spectrum 1 weight .10000E+01 volume .23107E-02 ppm1 8.286 ppm2 4.079 CV ASSI { 13} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 10 and name HA )) 2.600 .800 .800 peak 13 spectrum 1 weight .10000E+01 volume .26970E-02 ppm1 3.172 ppm2 4.68 CV ASSI { 14} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 10 and name HA )) 2.700 .900 .900 peak 14 spectrum 1 weight .10000E+01 volume .19243E-02 ppm1 2.87 ppm2 4.682 CV ASSI { 15} (( segid " " and resid 10 and name HN )) (( segid " " and resid 10 and name HA )) 2.700 .900 .900 peak 15 spectrum 1 weight .10000E+01 volume .20848E-02 ppm1 7.943 ppm2 4.684 CV ASSI { 16} (( segid " " and resid 10 and name HN )) (( segid " " and resid 10 and name HB3 )) 3.000 1.100 1.100 peak 16 spectrum 1 weight .10000E+01 volume .11262E-02 ppm1 7.942 ppm2 3.187 CV ASSI { 17} (( segid " " and resid 11 and name HN )) (( segid " " and resid 11 and name HA )) 2.700 .900 .900 peak 17 spectrum 1 weight .10000E+01 volume .21285E-02 ppm1 8.422 ppm2 4.353 CV ASSI { 18} (( segid " " and resid 12 and name HN )) (( segid " " and resid 12 and name HA )) 2.700 .900 .900 peak 18 spectrum 1 weight .10000E+01 volume .22524E-02 ppm1 8.374 ppm2 4.484 CV ASSI { 19} (( segid " " and resid 13 and name HB3 )) (( segid " " and resid 13 and name HA )) 2.500 .800 .800 peak 19 spectrum 1 weight .10000E+01 volume .35353E-02 ppm1 1.596 ppm2 4.272 CV ASSI { 20} (( segid " " and resid 13 and name HB2 )) (( segid " " and resid 13 and name HA )) 2.700 .900 .900 peak 20 spectrum 1 weight .10000E+01 volume .18552E-02 ppm1 1.684 ppm2 4.271 CV ASSI { 21} ( segid " " and resid 13 and name HD2%) (( segid " " and resid 13 and name HA )) 3.100 1.200 1.200 peak 21 spectrum 1 weight .10000E+01 volume .92573E-03 ppm1 0.947 ppm2 4.265 CV ASSI { 22} ( segid " " and resid 13 and name HD1%) (( segid " " and resid 13 and name HA )) 2.600 2.600 3.400 peak 22 spectrum 1 weight .10000E+01 volume .28100E-02 ppm1 0.902 ppm2 4.268 CV ASSI { 23} (( segid " " and resid 13 and name HG )) (( segid " " and resid 13 and name HA )) 3.100 1.200 1.200 peak 23 spectrum 1 weight .10000E+01 volume .92942E-03 ppm1 1.738 ppm2 4.272 CV ASSI { 24} (( segid " " and resid 13 and name HN )) (( segid " " and resid 13 and name HA )) 2.400 .700 .700 peak 24 spectrum 1 weight .10000E+01 volume .38633E-02 ppm1 8.223 ppm2 4.271 CV ASSI { 26} (( segid " " and resid 13 and name HN )) (( segid " " and resid 13 and name HB2 )) 2.100 2.100 3.900 peak 26 spectrum 1 weight .10000E+01 volume .81640E-02 ppm1 8.224 ppm2 1.693 CV ASSI { 29} (( segid " " and resid 15 and name HN )) (( segid " " and resid 15 and name HA )) 2.600 .800 .800 peak 29 spectrum 1 weight .10000E+01 volume .25403E-02 ppm1 8.156 ppm2 4.531 CV ASSI { 30} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 19 and name HA )) 2.500 .800 .800 peak 30 spectrum 1 weight .10000E+01 volume .28683E-02 ppm1 1.561 ppm2 4.155 CV ASSI { 31} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 19 and name HA )) 2.300 .700 .700 peak 31 spectrum 1 weight .10000E+01 volume .48109E-02 ppm1 1.65 ppm2 4.156 CV ASSI { 32} ( segid " " and resid 19 and name HD1%) (( segid " " and resid 19 and name HA )) 2.600 .800 .800 peak 32 spectrum 1 weight .10000E+01 volume .28465E-02 ppm1 0.917 ppm2 4.157 CV ASSI { 33} ( segid " " and resid 19 and name HD2%) (( segid " " and resid 19 and name HA )) 2.400 .700 .700 peak 33 spectrum 1 weight .10000E+01 volume .37175E-02 ppm1 0.857 ppm2 4.156 CV ASSI { 34} (( segid " " and resid 19 and name HG )) (( segid " " and resid 19 and name HA )) 2.800 1.000 1.000 peak 34 spectrum 1 weight .10000E+01 volume .16874E-02 ppm1 1.597 ppm2 4.16 CV ASSI { 35} (( segid " " and resid 19 and name HN )) (( segid " " and resid 19 and name HA )) 2.300 .700 .700 peak 35 spectrum 1 weight .10000E+01 volume .54669E-02 ppm1 7.766 ppm2 4.151 CV ASSI { 36} (( segid " " and resid 19 and name HN )) (( segid " " and resid 19 and name HB3 )) 2.500 .800 .800 peak 36 spectrum 1 weight .10000E+01 volume .33385E-02 ppm1 7.765 ppm2 1.564 CV ASSI { 37} (( segid " " and resid 19 and name HN )) (( segid " " and resid 19 and name HB2 )) 2.200 2.200 3.800 peak 37 spectrum 1 weight .10000E+01 volume .61595E-02 ppm1 7.767 ppm2 1.662 CV ASSI { 39} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HA )) 2.800 1.000 1.000 peak 39 spectrum 1 weight .10000E+01 volume .16328E-02 ppm1 2.286 ppm2 4.128 CV ASSI { 40} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HA )) 2.400 .800 .800 peak 40 spectrum 1 weight .10000E+01 volume .36337E-02 ppm1 2.103 ppm2 4.127 CV ASSI { 41} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 20 and name HA )) 2.800 .900 .900 peak 41 spectrum 1 weight .10000E+01 volume .18041E-02 ppm1 2.141 ppm2 4.131 CV ASSI { 43} (( segid " " and resid 20 and name HN )) (( segid " " and resid 20 and name HA )) 2.500 .800 .800 peak 43 spectrum 1 weight .10000E+01 volume .33130E-02 ppm1 7.527 ppm2 4.127 CV ASSI { 44} (( segid " " and resid 20 and name HN )) (( segid " " and resid 20 and name HB2 )) 2.300 2.300 3.700 peak 44 spectrum 1 weight .10000E+01 volume .48838E-02 ppm1 7.528 ppm2 2.288 CV ASSI { 45} (( segid " " and resid 20 and name HN )) (( segid " " and resid 20 and name HB3 )) 2.600 .800 .800 peak 45 spectrum 1 weight .10000E+01 volume .28100E-02 ppm1 7.528 ppm2 2.107 CV ASSI { 46} (( segid " " and resid 21 and name HB3 )) (( segid " " and resid 21 and name HA )) 2.900 1.100 1.100 peak 46 spectrum 1 weight .10000E+01 volume .12064E-02 ppm1 2.34 ppm2 3.919 CV ASSI { 50} (( segid " " and resid 22 and name HG3 )) (( segid " " and resid 22 and name HA )) 3.100 1.200 1.200 peak 50 spectrum 1 weight .10000E+01 volume .92942E-03 ppm1 2.388 ppm2 4.004 CV ASSI { 51} (( segid " " and resid 22 and name HG2 )) (( segid " " and resid 22 and name HA )) 2.700 .900 .900 peak 51 spectrum 1 weight .10000E+01 volume .20046E-02 ppm1 2.301 ppm2 3.998 CV ASSI { 53} (( segid " " and resid 22 and name HN )) (( segid " " and resid 22 and name HB2 )) 2.300 .700 .700 peak 53 spectrum 1 weight .10000E+01 volume .47745E-02 ppm1 7.962 ppm2 2.129 CV ASSI { 54} (( segid " " and resid 22 and name HN )) (( segid " " and resid 22 and name HG3 )) 2.700 .900 .900 peak 54 spectrum 1 weight .10000E+01 volume .19499E-02 ppm1 7.958 ppm2 2.379 CV ASSI { 55} (( segid " " and resid 22 and name HN )) (( segid " " and resid 22 and name HG2 )) 2.700 .900 .900 peak 55 spectrum 1 weight .10000E+01 volume .20119E-02 ppm1 7.958 ppm2 2.301 CV ASSI { 57} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 23 and name HA )) 2.500 .800 .800 peak 57 spectrum 1 weight .10000E+01 volume .32474E-02 ppm1 1.844 ppm2 3.999 CV ASSI { 59} (( segid " " and resid 23 and name HE2 )) (( segid " " and resid 23 and name HA )) 4.000 2.000 2.000 peak 59 spectrum 1 weight .10000E+01 volume .18150E-03 ppm1 2.849 ppm2 4.001 CV ASSI { 60} (( segid " " and resid 23 and name HG3 )) (( segid " " and resid 23 and name HA )) 3.000 1.200 1.200 peak 60 spectrum 1 weight .10000E+01 volume .99501E-03 ppm1 1.619 ppm2 3.999 CV ASSI { 61} (( segid " " and resid 23 and name HG2 )) (( segid " " and resid 23 and name HA )) 2.900 1.100 1.100 peak 61 spectrum 1 weight .10000E+01 volume .12392E-02 ppm1 1.552 ppm2 4.001 CV ASSI { 62} (( segid " " and resid 23 and name HN )) (( segid " " and resid 23 and name HA )) 2.300 .700 .700 peak 62 spectrum 1 weight .10000E+01 volume .48474E-02 ppm1 8.083 ppm2 3.998 CV ASSI { 63} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 24 and name HA )) 2.700 .900 .900 peak 63 spectrum 1 weight .10000E+01 volume .18150E-02 ppm1 2.945 ppm2 4.496 CV ASSI { 64} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HA )) 2.800 1.000 1.000 peak 64 spectrum 1 weight .10000E+01 volume .16766E-02 ppm1 2.622 ppm2 4.498 CV ASSI { 65} (( segid " " and resid 24 and name HN )) (( segid " " and resid 24 and name HA )) 2.600 .800 .800 peak 65 spectrum 1 weight .10000E+01 volume .28136E-02 ppm1 7.871 ppm2 4.498 CV ASSI { 66} (( segid " " and resid 24 and name HN )) (( segid " " and resid 24 and name HB3 )) 2.300 2.300 3.700 peak 66 spectrum 1 weight .10000E+01 volume .55763E-02 ppm1 7.869 ppm2 2.944 CV ASSI { 67} (( segid " " and resid 24 and name HN )) (( segid " " and resid 24 and name HB2 )) 2.600 .900 .900 peak 67 spectrum 1 weight .10000E+01 volume .23508E-02 ppm1 7.87 ppm2 2.63 CV ASSI { 68} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HA )) 2.800 1.000 1.000 peak 68 spectrum 1 weight .10000E+01 volume .17349E-02 ppm1 1.931 ppm2 4.168 CV ASSI { 69} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 25 and name HA )) 2.500 .800 .800 peak 69 spectrum 1 weight .10000E+01 volume .29522E-02 ppm1 1.882 ppm2 4.17 CV ASSI { 70} (( segid " " and resid 25 and name HN )) (( segid " " and resid 25 and name HA )) 2.500 .800 .800 peak 70 spectrum 1 weight .10000E+01 volume .32182E-02 ppm1 7.676 ppm2 4.166 CV ASSI { 71} (( segid " " and resid 26 and name HB )) (( segid " " and resid 26 and name HA )) 2.600 .900 .900 peak 71 spectrum 1 weight .10000E+01 volume .23289E-02 ppm1 4.04 ppm2 4.185 CV ASSI { 72} ( segid " " and resid 26 and name HG2%) (( segid " " and resid 26 and name HA )) 2.100 .600 .600 peak 72 spectrum 1 weight .10000E+01 volume .90022E-02 ppm1 1.219 ppm2 4.188 CV ASSI { 73} (( segid " " and resid 26 and name HN )) (( segid " " and resid 26 and name HA )) 2.500 .800 .800 peak 73 spectrum 1 weight .10000E+01 volume .30542E-02 ppm1 7.925 ppm2 4.183 CV ASSI { 74} (( segid " " and resid 26 and name HN )) (( segid " " and resid 26 and name HB )) 2.500 2.500 3.500 peak 74 spectrum 1 weight .10000E+01 volume .28902E-02 ppm1 7.926 ppm2 4.051 CV ASSI { 76} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 27 and name HA )) 2.800 1.000 1.000 peak 76 spectrum 1 weight .10000E+01 volume .16110E-02 ppm1 1.361 ppm2 3.856 CV ASSI { 78} ( segid " " and resid 27 and name HD1%) (( segid " " and resid 27 and name HA )) 2.600 .900 .900 peak 78 spectrum 1 weight .10000E+01 volume .22779E-02 ppm1 0.744 ppm2 3.858 CV ASSI { 79} (( segid " " and resid 27 and name HG )) (( segid " " and resid 27 and name HA )) 2.200 .600 .600 peak 79 spectrum 1 weight .10000E+01 volume .77630E-02 ppm1 0.609 ppm2 3.858 CV OR { 79} ( segid " " and resid 27 and name HD2%) (( segid " " and resid 27 and name HA )) ASSI { 80} (( segid " " and resid 27 and name HN )) (( segid " " and resid 27 and name HA )) 2.700 .900 .900 peak 80 spectrum 1 weight .10000E+01 volume .21758E-02 ppm1 8.029 ppm2 3.858 CV ASSI { 81} (( segid " " and resid 28 and name HN )) (( segid " " and resid 28 and name HA )) 2.800 1.000 1.000 peak 81 spectrum 1 weight .10000E+01 volume .14688E-02 ppm1 6.563 ppm2 5.085 CV ASSI { 82} (( segid " " and resid 28 and name HN )) (( segid " " and resid 25 and name HE2 )) 3.300 1.400 1.400 peak 82 spectrum 1 weight .10000E+01 volume .60866E-03 ppm1 6.563 ppm2 2.983 CV OR { 82} (( segid " " and resid 28 and name HN )) (( segid " " and resid 25 and name HE3 )) ASSI { 83} (( segid " " and resid 28 and name HN )) (( segid " " and resid 28 and name HB3 )) 2.900 1.000 1.000 peak 83 spectrum 1 weight .10000E+01 volume .13267E-02 ppm1 6.564 ppm2 3.136 CV ASSI { 85} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HA )) 2.800 1.000 1.000 peak 85 spectrum 1 weight .10000E+01 volume .17057E-02 ppm1 1.763 ppm2 4.456 CV ASSI { 88} (( segid " " and resid 30 and name HN )) (( segid " " and resid 30 and name HA )) 2.700 .900 .900 peak 88 spectrum 1 weight .10000E+01 volume .22378E-02 ppm1 8.553 ppm2 4.455 CV ASSI { 90} (( segid " " and resid 30 and name HN )) (( segid " " and resid 30 and name HB2 )) 2.600 .900 .900 peak 90 spectrum 1 weight .10000E+01 volume .23508E-02 ppm1 8.555 ppm2 1.773 CV ASSI { 91} (( segid " " and resid 31 and name HN )) (( segid " " and resid 31 and name HA2 )) 2.600 .800 .800 peak 91 spectrum 1 weight .10000E+01 volume .27116E-02 ppm1 8.036 ppm2 4.283 CV ASSI { 92} (( segid " " and resid 31 and name HN )) (( segid " " and resid 31 and name HA1 )) 2.300 .600 .600 peak 92 spectrum 1 weight .10000E+01 volume .59772E-02 ppm1 8.04 ppm2 3.672 CV ASSI { 94} (( segid " " and resid 32 and name HG2 )) (( segid " " and resid 32 and name HA )) 2.500 .800 .800 peak 94 spectrum 1 weight .10000E+01 volume .32510E-02 ppm1 2.257 ppm2 4.011 CV OR { 94} (( segid " " and resid 32 and name HG3 )) (( segid " " and resid 32 and name HA )) ASSI { 95} (( segid " " and resid 32 and name HN )) (( segid " " and resid 32 and name HA )) 2.100 2.100 3.900 peak 95 spectrum 1 weight .10000E+01 volume .10278E-01 ppm1 8.393 ppm2 4.001 CV ASSI { 96} (( segid " " and resid 32 and name HN )) (( segid " " and resid 32 and name HB3 )) 2.600 .900 .900 peak 96 spectrum 1 weight .10000E+01 volume .23981E-02 ppm1 8.395 ppm2 2.16 CV ASSI { 97} (( segid " " and resid 32 and name HN )) (( segid " " and resid 32 and name HG2 )) 2.400 .700 .700 peak 97 spectrum 1 weight .10000E+01 volume .40820E-02 ppm1 8.394 ppm2 2.259 CV OR { 97} (( segid " " and resid 32 and name HN )) (( segid " " and resid 32 and name HG3 )) ASSI { 98} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 33 and name HA )) 2.900 1.000 1.000 peak 98 spectrum 1 weight .10000E+01 volume .13850E-02 ppm1 3.23 ppm2 5.458 CV ASSI { 99} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 33 and name HA )) 2.700 .900 .900 peak 99 spectrum 1 weight .10000E+01 volume .18843E-02 ppm1 2.498 ppm2 5.457 CV ASSI { 100} (( segid " " and resid 33 and name HN )) (( segid " " and resid 33 and name HA )) 2.700 .900 .900 peak 100 spectrum 1 weight .10000E+01 volume .20811E-02 ppm1 8.942 ppm2 5.456 CV ASSI { 101} (( segid " " and resid 33 and name HN )) (( segid " " and resid 33 and name HB3 )) 2.600 .900 .900 peak 101 spectrum 1 weight .10000E+01 volume .23071E-02 ppm1 8.945 ppm2 3.238 CV ASSI { 103} (( segid " " and resid 25 and name HE3 )) (( segid " " and resid 34 and name HA )) 2.900 1.100 1.100 peak 103 spectrum 1 weight .10000E+01 volume .13194E-02 ppm1 2.98 ppm2 4.627 CV OR { 103} (( segid " " and resid 25 and name HE2 )) (( segid " " and resid 34 and name HA )) ASSI { 105} (( segid " " and resid 18 and name HN )) (( segid " " and resid 18 and name HA )) 1.700 1.700 4.300 peak 105 spectrum 1 weight .10000E+01 volume .31015E-01 ppm1 8.813 ppm2 4.633 CV ASSI { 106} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 35 and name HA )) 2.800 1.000 1.000 peak 106 spectrum 1 weight .10000E+01 volume .17823E-02 ppm1 3.304 ppm2 5.1 CV ASSI { 107} (( segid " " and resid 35 and name HN )) (( segid " " and resid 35 and name HA )) 2.800 1.000 1.000 peak 107 spectrum 1 weight .10000E+01 volume .15927E-02 ppm1 9.22 ppm2 5.103 CV ASSI { 108} (( segid " " and resid 35 and name HN )) (( segid " " and resid 35 and name HB3 )) 2.500 .800 .800 peak 108 spectrum 1 weight .10000E+01 volume .31599E-02 ppm1 9.22 ppm2 3.311 CV ASSI { 109} (( segid " " and resid 35 and name HN )) (( segid " " and resid 35 and name HB2 )) 2.700 .900 .900 peak 109 spectrum 1 weight .10000E+01 volume .22014E-02 ppm1 9.22 ppm2 2.461 CV ASSI { 110} (( segid " " and resid 36 and name HB3 )) (( segid " " and resid 36 and name HA )) 2.600 .800 .800 peak 110 spectrum 1 weight .10000E+01 volume .25694E-02 ppm1 3.68 ppm2 4.927 CV ASSI { 111} (( segid " " and resid 36 and name HB2 )) (( segid " " and resid 36 and name HA )) 2.600 .900 .900 peak 111 spectrum 1 weight .10000E+01 volume .23144E-02 ppm1 3.736 ppm2 4.926 CV ASSI { 112} (( segid " " and resid 36 and name HN )) (( segid " " and resid 36 and name HA )) 2.900 1.100 1.100 peak 112 spectrum 1 weight .10000E+01 volume .13121E-02 ppm1 9.357 ppm2 4.929 CV ASSI { 113} (( segid " " and resid 36 and name HN )) (( segid " " and resid 36 and name HB3 )) 2.800 1.000 1.000 peak 113 spectrum 1 weight .10000E+01 volume .14980E-02 ppm1 9.357 ppm2 3.69 CV ASSI { 114} (( segid " " and resid 36 and name HN )) (( segid " " and resid 36 and name HB2 )) 2.700 .900 .900 peak 114 spectrum 1 weight .10000E+01 volume .22378E-02 ppm1 9.351 ppm2 3.742 CV ASSI { 115} (( segid " " and resid 37 and name HB2 )) (( segid " " and resid 37 and name HA )) 2.700 .900 .900 peak 115 spectrum 1 weight .10000E+01 volume .18260E-02 ppm1 2.655 ppm2 5.17 CV ASSI { 116} (( segid " " and resid 37 and name HB3 )) (( segid " " and resid 37 and name HA )) 2.800 1.000 1.000 peak 116 spectrum 1 weight .10000E+01 volume .17057E-02 ppm1 2.858 ppm2 5.167 CV ASSI { 117} (( segid " " and resid 37 and name HN )) (( segid " " and resid 37 and name HA )) 2.700 .900 .900 peak 117 spectrum 1 weight .10000E+01 volume .19280E-02 ppm1 8.754 ppm2 5.167 CV ASSI { 118} (( segid " " and resid 37 and name HN )) (( segid " " and resid 37 and name HB2 )) 2.400 .700 .700 peak 118 spectrum 1 weight .10000E+01 volume .44829E-02 ppm1 8.755 ppm2 2.666 CV ASSI { 119} (( segid " " and resid 37 and name HN )) (( segid " " and resid 37 and name HB3 )) 2.600 .900 .900 peak 119 spectrum 1 weight .10000E+01 volume .22670E-02 ppm1 8.753 ppm2 2.864 CV ASSI { 120} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 38 and name HA )) 2.900 1.100 1.100 peak 120 spectrum 1 weight .10000E+01 volume .13011E-02 ppm1 4.013 ppm2 4.724 CV ASSI { 121} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 38 and name HA )) 2.700 .900 .900 peak 121 spectrum 1 weight .10000E+01 volume .21576E-02 ppm1 3.761 ppm2 4.724 CV ASSI { 122} (( segid " " and resid 38 and name HN )) (( segid " " and resid 38 and name HA )) 2.800 1.000 1.000 peak 122 spectrum 1 weight .10000E+01 volume .17786E-02 ppm1 8.651 ppm2 4.718 CV ASSI { 124} (( segid " " and resid 40 and name HB3 )) (( segid " " and resid 40 and name HA )) 2.600 .800 .800 peak 124 spectrum 1 weight .10000E+01 volume .26169E-02 ppm1 2.209 ppm2 4.437 CV ASSI { 125} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 40 and name HA )) 2.700 .900 .900 peak 125 spectrum 1 weight .10000E+01 volume .18260E-02 ppm1 1.939 ppm2 4.437 CV ASSI { 126} (( segid " " and resid 40 and name HG2 )) (( segid " " and resid 40 and name HA )) 3.200 1.200 1.200 peak 126 spectrum 1 weight .10000E+01 volume .79818E-03 ppm1 2.531 ppm2 4.437 CV ASSI { 127} (( segid " " and resid 40 and name HG3 )) (( segid " " and resid 40 and name HA )) 3.100 1.200 1.200 peak 127 spectrum 1 weight .10000E+01 volume .95857E-03 ppm1 2.45 ppm2 4.437 CV ASSI { 129} (( segid " " and resid 41 and name HN )) (( segid " " and resid 40 and name HB3 )) 3.000 1.100 1.100 peak 129 spectrum 1 weight .10000E+01 volume .10752E-02 ppm1 8.442 ppm2 2.217 CV ASSI { 131} ( segid " " and resid 42 and name HG2%) (( segid " " and resid 42 and name HA )) 2.400 .700 .700 peak 131 spectrum 1 weight .10000E+01 volume .43736E-02 ppm1 1.07 ppm2 5.35 CV ASSI { 132} (( segid " " and resid 42 and name HN )) (( segid " " and resid 42 and name HA )) 3.000 1.100 1.100 peak 132 spectrum 1 weight .10000E+01 volume .10205E-02 ppm1 7.089 ppm2 5.349 CV ASSI { 133} (( segid " " and resid 43 and name HN )) (( segid " " and resid 43 and name HA )) 3.000 1.100 1.100 peak 133 spectrum 1 weight .10000E+01 volume .10933E-02 ppm1 9.13 ppm2 5.693 CV ASSI { 134} (( segid " " and resid 44 and name HB3 )) (( segid " " and resid 44 and name HA )) 2.100 .600 .600 peak 134 spectrum 1 weight .10000E+01 volume .82369E-02 ppm1 3.711 ppm2 4.842 CV OR { 134} (( segid " " and resid 44 and name HB2 )) (( segid " " and resid 44 and name HA )) ASSI { 135} (( segid " " and resid 44 and name HN )) (( segid " " and resid 44 and name HA )) 2.800 1.000 1.000 peak 135 spectrum 1 weight .10000E+01 volume .14724E-02 ppm1 8.659 ppm2 4.844 CV ASSI { 136} (( segid " " and resid 38 and name HN )) (( segid " " and resid 38 and name HB3 )) 3.100 1.200 1.200 peak 136 spectrum 1 weight .10000E+01 volume .97315E-03 ppm1 8.646 ppm2 4.024 CV ASSI { 137} (( segid " " and resid 44 and name HN )) (( segid " " and resid 44 and name HB3 )) 2.800 1.000 1.000 peak 137 spectrum 1 weight .10000E+01 volume .14688E-02 ppm1 8.66 ppm2 3.719 CV OR { 137} (( segid " " and resid 44 and name HN )) (( segid " " and resid 44 and name HB2 )) ASSI { 138} (( segid " " and resid 45 and name HN )) (( segid " " and resid 45 and name HA )) 2.900 1.100 1.100 peak 138 spectrum 1 weight .10000E+01 volume .12028E-02 ppm1 8.532 ppm2 5.432 CV ASSI { 139} (( segid " " and resid 45 and name HN )) (( segid " " and resid 45 and name HB2 )) 2.900 1.100 1.100 peak 139 spectrum 1 weight .10000E+01 volume .12282E-02 ppm1 8.522 ppm2 2.672 CV ASSI { 141} (( segid " " and resid 46 and name HB2 )) (( segid " " and resid 46 and name HA )) 2.700 .900 .900 peak 141 spectrum 1 weight .10000E+01 volume .20811E-02 ppm1 2.477 ppm2 5.07 CV ASSI { 142} (( segid " " and resid 46 and name HB3 )) (( segid " " and resid 46 and name HA )) 2.900 1.000 1.000 peak 142 spectrum 1 weight .10000E+01 volume .14433E-02 ppm1 2.62 ppm2 5.07 CV ASSI { 143} (( segid " " and resid 46 and name HN )) (( segid " " and resid 46 and name HA )) 2.800 1.000 1.000 peak 143 spectrum 1 weight .10000E+01 volume .16037E-02 ppm1 8.957 ppm2 5.078 CV ASSI { 145} (( segid " " and resid 46 and name HN )) (( segid " " and resid 46 and name HB3 )) 2.600 .800 .800 peak 145 spectrum 1 weight .10000E+01 volume .25003E-02 ppm1 8.956 ppm2 2.627 CV ASSI { 146} (( segid " " and resid 21 and name HB2 )) (( segid " " and resid 21 and name HA )) 2.300 .700 .700 peak 146 spectrum 1 weight .10000E+01 volume .50296E-02 ppm1 2.22 ppm2 3.919 CV ASSI { 148} (( segid " " and resid 22 and name HN )) (( segid " " and resid 22 and name HA )) 2.300 .700 .700 peak 148 spectrum 1 weight .10000E+01 volume .48838E-02 ppm1 7.958 ppm2 3.998 CV ASSI { 149} (( segid " " and resid 27 and name HG )) (( segid " " and resid 27 and name HA )) 2.800 .900 .900 peak 149 spectrum 1 weight .10000E+01 volume .18041E-02 ppm1 0.607 ppm2 3.859 CV ASSI { 151} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 28 and name HA )) 2.700 .900 .900 peak 151 spectrum 1 weight .10000E+01 volume .18187E-02 ppm1 3.127 ppm2 5.084 CV ASSI { 153} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 28 and name HB3 )) 2.200 .600 .600 peak 153 spectrum 1 weight .10000E+01 volume .71071E-02 ppm1 7.195 ppm2 3.137 CV ASSI { 154} ( segid " " and resid 28 and name HE% ) (( segid " " and resid 28 and name HB3 )) 3.400 1.400 1.400 peak 154 spectrum 1 weight .10000E+01 volume .53576E-03 ppm1 6.694 ppm2 3.138 CV ASSI { 155} ( segid " " and resid 28 and name HE% ) ( segid " " and resid 28 and name HD% ) 2.000 .500 .500 peak 155 spectrum 1 weight .10000E+01 volume .11553E-01 ppm1 6.696 ppm2 7.207 CV ASSI { 157} (( segid " " and resid 21 and name HN )) (( segid " " and resid 21 and name HA )) 2.500 .800 .800 peak 157 spectrum 1 weight .10000E+01 volume .34479E-02 ppm1 8.357 ppm2 3.921 CV ASSI { 158} (( segid " " and resid 34 and name HN )) (( segid " " and resid 46 and name HN )) 2.700 .900 .900 peak 158 spectrum 1 weight .10000E+01 volume .19535E-02 ppm1 8.854 ppm2 8.964 CV ASSI { 159} (( segid " " and resid 34 and name HN )) (( segid " " and resid 33 and name HA )) 2.200 .600 .600 peak 159 spectrum 1 weight .10000E+01 volume .74715E-02 ppm1 8.847 ppm2 5.455 CV ASSI { 160} ( segid " " and resid 10 and name HD% ) (( segid " " and resid 10 and name HA )) 2.700 .900 .900 peak 160 spectrum 1 weight .10000E+01 volume .21431E-02 ppm1 7.23 ppm2 4.685 CV ASSI { 161} ( segid " " and resid 10 and name HD% ) (( segid " " and resid 10 and name HB3 )) 2.600 .800 .800 peak 161 spectrum 1 weight .10000E+01 volume .28027E-02 ppm1 7.233 ppm2 3.183 CV ASSI { 162} ( segid " " and resid 10 and name HD% ) (( segid " " and resid 10 and name HB2 )) 2.600 .800 .800 peak 162 spectrum 1 weight .10000E+01 volume .25111E-02 ppm1 7.231 ppm2 2.884 CV ASSI { 163} (( segid " " and resid 10 and name HN )) (( segid " " and resid 10 and name HB2 )) 2.600 .800 .800 peak 163 spectrum 1 weight .10000E+01 volume .27262E-02 ppm1 7.944 ppm2 2.884 CV ASSI { 164} (( segid " " and resid 9 and name HN )) (( segid " " and resid 9 and name HA2 )) 2.400 .700 .700 peak 164 spectrum 1 weight .10000E+01 volume .36811E-02 ppm1 8.286 ppm2 3.665 CV ASSI { 165} (( segid " " and resid 12 and name HG3 )) (( segid " " and resid 12 and name HA )) 3.100 1.200 1.200 peak 165 spectrum 1 weight .10000E+01 volume .87472E-03 ppm1 0.506 ppm2 4.48 CV ASSI { 167} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HA )) 2.600 .900 .900 peak 167 spectrum 1 weight .10000E+01 volume .23217E-02 ppm1 1.565 ppm2 4.484 CV ASSI { 168} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 12 and name HA )) 3.100 1.200 1.200 peak 168 spectrum 1 weight .10000E+01 volume .91845E-03 ppm1 1.617 ppm2 4.486 CV ASSI { 169} (( segid " " and resid 12 and name HD2 )) (( segid " " and resid 12 and name HA )) 2.700 .900 .900 peak 169 spectrum 1 weight .10000E+01 volume .19754E-02 ppm1 1.319 ppm2 4.486 CV OR { 169} (( segid " " and resid 12 and name HD3 )) (( segid " " and resid 12 and name HA )) ASSI { 173} (( segid " " and resid 11 and name HD3 )) (( segid " " and resid 11 and name HA )) 3.300 1.400 1.400 peak 173 spectrum 1 weight .10000E+01 volume .55763E-03 ppm1 3.094 ppm2 4.357 CV OR { 173} (( segid " " and resid 11 and name HD2 )) (( segid " " and resid 11 and name HA )) ASSI { 175} (( segid " " and resid 49 and name HN )) (( segid " " and resid 48 and name HN )) 2.500 2.500 3.500 peak 175 spectrum 1 weight .10000E+01 volume .30615E-02 ppm1 7.822 ppm2 7.986 CV ASSI { 176} (( segid " " and resid 48 and name HN )) (( segid " " and resid 48 and name HA )) 2.600 .900 .900 peak 176 spectrum 1 weight .10000E+01 volume .23180E-02 ppm1 7.974 ppm2 4.303 CV ASSI { 177} (( segid " " and resid 49 and name HN )) (( segid " " and resid 49 and name HA )) 2.700 .900 .900 peak 177 spectrum 1 weight .10000E+01 volume .21431E-02 ppm1 7.821 ppm2 4.573 CV ASSI { 178} (( segid " " and resid 49 and name HN )) (( segid " " and resid 49 and name HB3 )) 2.700 .900 .900 peak 178 spectrum 1 weight .10000E+01 volume .18697E-02 ppm1 7.82 ppm2 3.811 CV ASSI { 179} (( segid " " and resid 49 and name HN )) (( segid " " and resid 49 and name HB2 )) 2.800 1.000 1.000 peak 179 spectrum 1 weight .10000E+01 volume .15891E-02 ppm1 7.823 ppm2 3.664 CV ASSI { 180} (( segid " " and resid 49 and name HN )) (( segid " " and resid 47 and name HB2 )) 2.900 2.900 3.100 peak 180 spectrum 1 weight .10000E+01 volume .12683E-02 ppm1 7.822 ppm2 3.276 CV OR { 180} (( segid " " and resid 49 and name HN )) (( segid " " and resid 47 and name HB3 )) ASSI { 181} (( segid " " and resid 47 and name HN )) (( segid " " and resid 47 and name HB2 )) 3.200 1.300 1.300 peak 181 spectrum 1 weight .10000E+01 volume .68884E-03 ppm1 9.023 ppm2 3.277 CV OR { 181} (( segid " " and resid 47 and name HN )) (( segid " " and resid 47 and name HB3 )) ASSI { 184} (( segid " " and resid 6 and name HN )) (( segid " " and resid 6 and name HA )) 2.700 .900 .900 peak 184 spectrum 1 weight .10000E+01 volume .19207E-02 ppm1 8.626 ppm2 4.859 CV ASSI { 185} (( segid " " and resid 6 and name HN )) (( segid " " and resid 6 and name HB2 )) 2.900 1.100 1.100 peak 185 spectrum 1 weight .10000E+01 volume .11991E-02 ppm1 8.625 ppm2 3.154 CV ASSI { 186} (( segid " " and resid 6 and name HN )) (( segid " " and resid 6 and name HB3 )) 2.800 1.000 1.000 peak 186 spectrum 1 weight .10000E+01 volume .17349E-02 ppm1 8.625 ppm2 2.977 CV ASSI { 187} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HA )) 2.500 .800 .800 peak 187 spectrum 1 weight .10000E+01 volume .32000E-02 ppm1 1.882 ppm2 4.53 CV ASSI { 188} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HA )) 2.700 .900 .900 peak 188 spectrum 1 weight .10000E+01 volume .20373E-02 ppm1 1.684 ppm2 4.528 CV ASSI { 190} (( segid " " and resid 15 and name HD2 )) (( segid " " and resid 15 and name HE3 )) 2.300 .700 .700 peak 190 spectrum 1 weight .10000E+01 volume .49567E-02 ppm1 1.645 ppm2 2.991 CV OR { 190} (( segid " " and resid 15 and name HD3 )) (( segid " " and resid 15 and name HE3 )) ASSI { 191} (( segid " " and resid 15 and name HD2 )) (( segid " " and resid 15 and name HE3 )) 3.100 1.200 1.200 peak 191 spectrum 1 weight .10000E+01 volume .83098E-03 ppm1 1.644 ppm2 2.973 CV OR { 191} (( segid " " and resid 15 and name HD3 )) (( segid " " and resid 15 and name HE2 )) OR { 191} (( segid " " and resid 15 and name HD2 )) (( segid " " and resid 15 and name HE2 )) OR { 191} (( segid " " and resid 15 and name HD3 )) (( segid " " and resid 15 and name HE3 )) ASSI { 192} (( segid " " and resid 15 and name HG2 )) (( segid " " and resid 15 and name HA )) 2.800 1.000 1.000 peak 192 spectrum 1 weight .10000E+01 volume .17349E-02 ppm1 1.404 ppm2 4.529 CV OR { 192} (( segid " " and resid 15 and name HG3 )) (( segid " " and resid 15 and name HA )) ASSI { 194} (( segid " " and resid 43 and name HB2 )) (( segid " " and resid 43 and name HA )) 2.400 .700 .700 peak 194 spectrum 1 weight .10000E+01 volume .37175E-02 ppm1 3.337 ppm2 5.691 CV ASSI { 195} (( segid " " and resid 43 and name HB3 )) (( segid " " and resid 43 and name HA )) 2.500 .800 .800 peak 195 spectrum 1 weight .10000E+01 volume .33239E-02 ppm1 3.394 ppm2 5.691 CV ASSI { 196} (( segid " " and resid 43 and name HB2 )) (( segid " " and resid 43 and name HD2 )) 2.900 1.000 1.000 peak 196 spectrum 1 weight .10000E+01 volume .13814E-02 ppm1 3.336 ppm2 7.047 CV ASSI { 199} (( segid " " and resid 43 and name HB2 )) (( segid " " and resid 44 and name HN )) 2.700 .900 .900 peak 199 spectrum 1 weight .10000E+01 volume .19826E-02 ppm1 3.34 ppm2 8.666 CV ASSI { 200} (( segid " " and resid 43 and name HB2 )) (( segid " " and resid 43 and name HE1 )) 3.500 1.600 1.600 peak 200 spectrum 1 weight .10000E+01 volume .40820E-03 ppm1 3.337 ppm2 10.045 CV ASSI { 201} (( segid " " and resid 23 and name HD3 )) (( segid " " and resid 23 and name HA )) 2.800 1.000 1.000 peak 201 spectrum 1 weight .10000E+01 volume .17421E-02 ppm1 1.424 ppm2 4.002 CV ASSI { 203} (( segid " " and resid 23 and name HN )) (( segid " " and resid 23 and name HB3 )) 2.300 .600 .600 peak 203 spectrum 1 weight .10000E+01 volume .57950E-02 ppm1 8.082 ppm2 1.929 CV ASSI { 204} (( segid " " and resid 23 and name HN )) (( segid " " and resid 23 and name HB2 )) 2.600 .800 .800 peak 204 spectrum 1 weight .10000E+01 volume .27845E-02 ppm1 8.084 ppm2 1.851 CV ASSI { 205} (( segid " " and resid 23 and name HN )) (( segid " " and resid 23 and name HG3 )) 3.100 1.200 1.200 peak 205 spectrum 1 weight .10000E+01 volume .85649E-03 ppm1 8.085 ppm2 1.623 CV ASSI { 207} (( segid " " and resid 25 and name HN )) (( segid " " and resid 25 and name HB2 )) 2.400 2.400 3.600 peak 207 spectrum 1 weight .10000E+01 volume .43371E-02 ppm1 7.675 ppm2 1.938 CV ASSI { 208} (( segid " " and resid 25 and name HN )) (( segid " " and resid 25 and name HB3 )) 2.700 .900 .900 peak 208 spectrum 1 weight .10000E+01 volume .21467E-02 ppm1 7.677 ppm2 1.893 CV ASSI { 209} (( segid " " and resid 25 and name HD2 )) (( segid " " and resid 25 and name HA )) 3.400 1.500 1.500 peak 209 spectrum 1 weight .10000E+01 volume .47381E-03 ppm1 1.697 ppm2 4.163 CV ASSI { 210} (( segid " " and resid 25 and name HG3 )) (( segid " " and resid 25 and name HA )) 3.000 1.100 1.100 peak 210 spectrum 1 weight .10000E+01 volume .11517E-02 ppm1 1.507 ppm2 4.167 CV ASSI { 211} (( segid " " and resid 25 and name HN )) (( segid " " and resid 25 and name HD2 )) 3.300 1.400 1.400 peak 211 spectrum 1 weight .10000E+01 volume .57221E-03 ppm1 7.675 ppm2 1.692 CV ASSI { 212} (( segid " " and resid 25 and name HN )) (( segid " " and resid 25 and name HG2 )) 3.000 1.100 1.100 peak 212 spectrum 1 weight .10000E+01 volume .10423E-02 ppm1 7.676 ppm2 1.524 CV OR { 212} (( segid " " and resid 25 and name HN )) (( segid " " and resid 25 and name HG3 )) ASSI { 213} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 28 and name HA )) 2.500 .800 .800 peak 213 spectrum 1 weight .10000E+01 volume .35499E-02 ppm1 3.481 ppm2 5.086 CV ASSI { 214} (( segid " " and resid 29 and name HD3 )) (( segid " " and resid 28 and name HA )) 2.300 .700 .700 peak 214 spectrum 1 weight .10000E+01 volume .50660E-02 ppm1 3.642 ppm2 5.086 CV ASSI { 216} (( segid " " and resid 29 and name HG2 )) (( segid " " and resid 29 and name HD2 )) 2.700 .900 .900 peak 216 spectrum 1 weight .10000E+01 volume .18660E-02 ppm1 1.972 ppm2 3.491 CV ASSI { 217} (( segid " " and resid 29 and name HG3 )) (( segid " " and resid 29 and name HD2 )) 2.500 .800 .800 peak 217 spectrum 1 weight .10000E+01 volume .32911E-02 ppm1 2.031 ppm2 3.492 CV ASSI { 218} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 29 and name HD2 )) 2.900 1.000 1.000 peak 218 spectrum 1 weight .10000E+01 volume .13959E-02 ppm1 2.379 ppm2 3.492 CV ASSI { 219} (( segid " " and resid 29 and name HG3 )) (( segid " " and resid 29 and name HD3 )) 2.600 .800 .800 peak 219 spectrum 1 weight .10000E+01 volume .27444E-02 ppm1 2.026 ppm2 3.651 CV ASSI { 221} (( segid " " and resid 29 and name HG2 )) (( segid " " and resid 29 and name HD3 )) 2.700 .900 .900 peak 221 spectrum 1 weight .10000E+01 volume .20993E-02 ppm1 1.974 ppm2 3.654 CV ASSI { 222} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 29 and name HD3 )) 3.200 1.300 1.300 peak 222 spectrum 1 weight .10000E+01 volume .75080E-03 ppm1 2.378 ppm2 3.662 CV ASSI { 223} (( segid " " and resid 17 and name HN )) (( segid " " and resid 17 and name HB )) 2.400 .700 .700 peak 223 spectrum 1 weight .10000E+01 volume .37905E-02 ppm1 6.646 ppm2 3.547 CV ASSI { 224} (( segid " " and resid 4 and name HN )) (( segid " " and resid 4 and name HA )) 2.200 2.200 3.800 peak 224 spectrum 1 weight .10000E+01 volume .75080E-02 ppm1 8.05 ppm2 4.327 CV ASSI { 227} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 35 and name HA )) 2.600 .900 .900 peak 227 spectrum 1 weight .10000E+01 volume .22779E-02 ppm1 2.453 ppm2 5.104 CV ASSI { 228} (( segid " " and resid 38 and name HN )) (( segid " " and resid 38 and name HB2 )) 2.700 .900 .900 peak 228 spectrum 1 weight .10000E+01 volume .19826E-02 ppm1 8.65 ppm2 3.77 CV ASSI { 229} (( segid " " and resid 45 and name HB3 )) (( segid " " and resid 45 and name HA )) 3.000 1.100 1.100 peak 229 spectrum 1 weight .10000E+01 volume .10606E-02 ppm1 2.946 ppm2 5.431 CV ASSI { 230} (( segid " " and resid 45 and name HB2 )) (( segid " " and resid 45 and name HA )) 2.800 1.000 1.000 peak 230 spectrum 1 weight .10000E+01 volume .15818E-02 ppm1 2.659 ppm2 5.432 CV ASSI { 231} (( segid " " and resid 48 and name HN )) (( segid " " and resid 48 and name HB2 )) 2.500 .800 .800 peak 231 spectrum 1 weight .10000E+01 volume .32729E-02 ppm1 7.976 ppm2 1.806 CV ASSI { 232} (( segid " " and resid 48 and name HN )) (( segid " " and resid 48 and name HB3 )) 2.800 1.000 1.000 peak 232 spectrum 1 weight .10000E+01 volume .17057E-02 ppm1 7.975 ppm2 1.917 CV ASSI { 233} (( segid " " and resid 48 and name HB3 )) (( segid " " and resid 48 and name HA )) 2.400 .700 .700 peak 233 spectrum 1 weight .10000E+01 volume .37175E-02 ppm1 1.917 ppm2 4.304 CV ASSI { 234} (( segid " " and resid 48 and name HB2 )) (( segid " " and resid 48 and name HA )) 2.600 .900 .900 peak 234 spectrum 1 weight .10000E+01 volume .23544E-02 ppm1 1.803 ppm2 4.304 CV ASSI { 235} (( segid " " and resid 48 and name HG2 )) (( segid " " and resid 48 and name HA )) 2.900 1.100 1.100 peak 235 spectrum 1 weight .10000E+01 volume .12938E-02 ppm1 1.469 ppm2 4.3 CV ASSI { 236} (( segid " " and resid 48 and name HG3 )) (( segid " " and resid 48 and name HA )) 2.800 1.000 1.000 peak 236 spectrum 1 weight .10000E+01 volume .17276E-02 ppm1 1.437 ppm2 4.3 CV ASSI { 237} (( segid " " and resid 47 and name HB3 )) (( segid " " and resid 47 and name HA )) 2.800 1.000 1.000 peak 237 spectrum 1 weight .10000E+01 volume .17203E-02 ppm1 3.271 ppm2 5.073 CV OR { 237} (( segid " " and resid 47 and name HB2 )) (( segid " " and resid 47 and name HA )) ASSI { 238} (( segid " " and resid 49 and name HB3 )) (( segid " " and resid 49 and name HA )) 2.600 .800 .800 peak 238 spectrum 1 weight .10000E+01 volume .25804E-02 ppm1 3.81 ppm2 4.575 CV ASSI { 239} (( segid " " and resid 49 and name HB2 )) (( segid " " and resid 49 and name HA )) 2.500 .800 .800 peak 239 spectrum 1 weight .10000E+01 volume .32984E-02 ppm1 3.645 ppm2 4.574 CV ASSI { 240} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HA )) 2.500 .800 .800 peak 240 spectrum 1 weight .10000E+01 volume .30688E-02 ppm1 3.147 ppm2 4.861 CV ASSI { 241} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HA )) 2.500 .800 .800 peak 241 spectrum 1 weight .10000E+01 volume .31563E-02 ppm1 2.97 ppm2 4.862 CV ASSI { 242} (( segid " " and resid 30 and name HN )) (( segid " " and resid 30 and name HG2 )) 2.900 1.000 1.000 peak 242 spectrum 1 weight .10000E+01 volume .14505E-02 ppm1 8.556 ppm2 1.611 CV ASSI { 243} (( segid " " and resid 31 and name HN )) (( segid " " and resid 30 and name HA )) 2.400 .700 .700 peak 243 spectrum 1 weight .10000E+01 volume .45558E-02 ppm1 8.037 ppm2 4.455 CV ASSI { 246} (( segid " " and resid 31 and name HN )) (( segid " " and resid 30 and name HN )) 2.700 2.700 3.300 peak 246 spectrum 1 weight .10000E+01 volume .21431E-02 ppm1 8.039 ppm2 8.565 CV ASSI { 247} (( segid " " and resid 31 and name HN )) (( segid " " and resid 32 and name HN )) 2.400 .700 .700 peak 247 spectrum 1 weight .10000E+01 volume .39727E-02 ppm1 8.04 ppm2 8.402 CV ASSI { 248} (( segid " " and resid 27 and name HN )) (( segid " " and resid 28 and name HN )) 2.600 .800 .800 peak 248 spectrum 1 weight .10000E+01 volume .25294E-02 ppm1 8.031 ppm2 6.572 CV ASSI { 250} (( segid " " and resid 14 and name HN )) (( segid " " and resid 42 and name HA )) 2.500 .800 .800 peak 250 spectrum 1 weight .10000E+01 volume .35462E-02 ppm1 8.183 ppm2 5.348 CV ASSI { 251} (( segid " " and resid 42 and name HN )) (( segid " " and resid 41 and name HA )) 2.600 .900 .900 peak 251 spectrum 1 weight .10000E+01 volume .24091E-02 ppm1 7.082 ppm2 4.451 CV ASSI { 252} (( segid " " and resid 42 and name HN )) ( segid " " and resid 42 and name HG2%) 2.900 1.000 1.000 peak 252 spectrum 1 weight .10000E+01 volume .13850E-02 ppm1 7.086 ppm2 1.077 CV ASSI { 256} (( segid " " and resid 20 and name HA )) ( segid " " and resid 18 and name HG2%) 2.300 2.300 3.700 peak 256 spectrum 1 weight .10000E+01 volume .47745E-02 ppm1 4.126 ppm2 1.292 CV ASSI { 257} (( segid " " and resid 41 and name HN )) (( segid " " and resid 41 and name HB2 )) 3.200 1.300 1.300 peak 257 spectrum 1 weight .10000E+01 volume .72164E-03 ppm1 8.459 ppm2 3.164 CV ASSI { 258} (( segid " " and resid 41 and name HN )) (( segid " " and resid 41 and name HB3 )) 2.800 1.000 1.000 peak 258 spectrum 1 weight .10000E+01 volume .15453E-02 ppm1 8.455 ppm2 2.65 CV ASSI { 259} (( segid " " and resid 41 and name HN )) (( segid " " and resid 42 and name HN )) 2.800 1.000 1.000 peak 259 spectrum 1 weight .10000E+01 volume .15198E-02 ppm1 8.459 ppm2 7.095 CV ASSI { 260} (( segid " " and resid 41 and name HB2 )) (( segid " " and resid 41 and name HA )) 2.700 .900 .900 peak 260 spectrum 1 weight .10000E+01 volume .18150E-02 ppm1 3.158 ppm2 4.453 CV ASSI { 263} (( segid " " and resid 20 and name HN )) (( segid " " and resid 21 and name HN )) 2.200 .600 .600 peak 263 spectrum 1 weight .10000E+01 volume .61959E-02 ppm1 7.528 ppm2 8.365 CV ASSI { 266} (( segid " " and resid 38 and name HN )) (( segid " " and resid 37 and name HA )) 2.300 .700 .700 peak 266 spectrum 1 weight .10000E+01 volume .55763E-02 ppm1 8.648 ppm2 5.168 CV ASSI { 267} (( segid " " and resid 9 and name HN )) (( segid " " and resid 8 and name HA )) 2.200 .600 .600 peak 267 spectrum 1 weight .10000E+01 volume .68884E-02 ppm1 8.286 ppm2 4.404 CV ASSI { 268} (( segid " " and resid 8 and name HN )) (( segid " " and resid 8 and name HB2 )) 2.800 1.000 1.000 peak 268 spectrum 1 weight .10000E+01 volume .16364E-02 ppm1 8.25 ppm2 1.29 CV OR { 268} (( segid " " and resid 8 and name HN )) (( segid " " and resid 8 and name HB3 )) ASSI { 269} (( segid " " and resid 8 and name HN )) (( segid " " and resid 8 and name HG2 )) 3.200 1.200 1.200 peak 269 spectrum 1 weight .10000E+01 volume .79089E-03 ppm1 8.254 ppm2 1.209 CV ASSI { 271} (( segid " " and resid 8 and name HG2 )) (( segid " " and resid 8 and name HA )) 2.700 .900 .900 peak 271 spectrum 1 weight .10000E+01 volume .19535E-02 ppm1 1.191 ppm2 4.407 CV ASSI { 272} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 8 and name HA )) 2.600 .900 .900 peak 272 spectrum 1 weight .10000E+01 volume .23217E-02 ppm1 1.282 ppm2 4.407 CV OR { 272} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 8 and name HA )) ASSI { 273} (( segid " " and resid 8 and name HG3 )) (( segid " " and resid 8 and name HA )) 4.000 2.000 2.000 peak 273 spectrum 1 weight .10000E+01 volume .19135E-03 ppm1 1.111 ppm2 4.409 CV ASSI { 274} (( segid " " and resid 8 and name HN )) (( segid " " and resid 8 and name HD2 )) 3.500 1.500 1.500 peak 274 spectrum 1 weight .10000E+01 volume .44100E-03 ppm1 8.253 ppm2 2.775 CV ASSI { 276} (( segid " " and resid 14 and name HN )) (( segid " " and resid 13 and name HA )) 2.000 .500 .500 peak 276 spectrum 1 weight .10000E+01 volume .10933E-01 ppm1 8.182 ppm2 4.271 CV ASSI { 277} (( segid " " and resid 27 and name HN )) (( segid " " and resid 25 and name HN )) 3.500 1.500 1.500 peak 277 spectrum 1 weight .10000E+01 volume .44829E-03 ppm1 8.027 ppm2 7.687 CV ASSI { 280} (( segid " " and resid 27 and name HN )) (( segid " " and resid 26 and name HB )) 3.100 1.200 1.200 peak 280 spectrum 1 weight .10000E+01 volume .86378E-03 ppm1 8.03 ppm2 4.049 CV ASSI { 282} (( segid " " and resid 26 and name HN )) (( segid " " and resid 25 and name HN )) 2.500 .800 .800 peak 282 spectrum 1 weight .10000E+01 volume .32110E-02 ppm1 7.925 ppm2 7.684 CV ASSI { 283} (( segid " " and resid 26 and name HN )) (( segid " " and resid 27 and name HN )) 2.500 .800 .800 peak 283 spectrum 1 weight .10000E+01 volume .29849E-02 ppm1 7.926 ppm2 8.038 CV ASSI { 284} (( segid " " and resid 26 and name HN )) (( segid " " and resid 22 and name HA )) 2.800 1.000 1.000 peak 284 spectrum 1 weight .10000E+01 volume .16693E-02 ppm1 7.925 ppm2 3.997 CV ASSI { 285} (( segid " " and resid 25 and name HN )) (( segid " " and resid 22 and name HA )) 2.800 1.000 1.000 peak 285 spectrum 1 weight .10000E+01 volume .17421E-02 ppm1 7.676 ppm2 3.998 CV ASSI { 286} (( segid " " and resid 25 and name HN )) (( segid " " and resid 24 and name HA )) 3.100 1.200 1.200 peak 286 spectrum 1 weight .10000E+01 volume .87836E-03 ppm1 7.677 ppm2 4.5 CV ASSI { 287} (( segid " " and resid 25 and name HN )) (( segid " " and resid 24 and name HB3 )) 2.700 .900 .900 peak 287 spectrum 1 weight .10000E+01 volume .20811E-02 ppm1 7.675 ppm2 2.943 CV ASSI { 288} (( segid " " and resid 25 and name HN )) (( segid " " and resid 24 and name HB2 )) 3.000 1.100 1.100 peak 288 spectrum 1 weight .10000E+01 volume .10861E-02 ppm1 7.675 ppm2 2.625 CV ASSI { 290} (( segid " " and resid 25 and name HN )) (( segid " " and resid 24 and name HN )) 2.400 .700 .700 peak 290 spectrum 1 weight .10000E+01 volume .37175E-02 ppm1 7.676 ppm2 7.878 CV ASSI { 291} (( segid " " and resid 24 and name HN )) (( segid " " and resid 23 and name HN )) 2.300 .700 .700 peak 291 spectrum 1 weight .10000E+01 volume .47016E-02 ppm1 7.87 ppm2 8.091 CV ASSI { 293} (( segid " " and resid 24 and name HN )) (( segid " " and resid 20 and name HA )) 3.100 1.200 1.200 peak 293 spectrum 1 weight .10000E+01 volume .86378E-03 ppm1 7.871 ppm2 4.125 CV ASSI { 294} (( segid " " and resid 24 and name HN )) (( segid " " and resid 21 and name HA )) 2.900 1.100 1.100 peak 294 spectrum 1 weight .10000E+01 volume .11918E-02 ppm1 7.868 ppm2 3.921 CV ASSI { 295} (( segid " " and resid 23 and name HN )) (( segid " " and resid 20 and name HA )) 2.700 .900 .900 peak 295 spectrum 1 weight .10000E+01 volume .22597E-02 ppm1 8.085 ppm2 4.129 CV ASSI { 297} (( segid " " and resid 23 and name HN )) (( segid " " and resid 22 and name HN )) 2.300 .700 .700 peak 297 spectrum 1 weight .10000E+01 volume .50296E-02 ppm1 8.083 ppm2 7.965 CV ASSI { 299} (( segid " " and resid 22 and name HN )) (( segid " " and resid 19 and name HA )) 2.700 .900 .900 peak 299 spectrum 1 weight .10000E+01 volume .18770E-02 ppm1 7.958 ppm2 4.158 CV ASSI { 300} (( segid " " and resid 22 and name HN )) (( segid " " and resid 21 and name HN )) 2.400 .700 .700 peak 300 spectrum 1 weight .10000E+01 volume .40091E-02 ppm1 7.958 ppm2 8.366 CV ASSI { 302} (( segid " " and resid 21 and name HN )) (( segid " " and resid 20 and name HA )) 3.000 1.100 1.100 peak 302 spectrum 1 weight .10000E+01 volume .11590E-02 ppm1 8.358 ppm2 4.125 CV ASSI { 306} (( segid " " and resid 19 and name HN )) (( segid " " and resid 20 and name HN )) 2.400 .700 .700 peak 306 spectrum 1 weight .10000E+01 volume .42278E-02 ppm1 7.766 ppm2 7.535 CV ASSI { 308} (( segid " " and resid 12 and name HN )) (( segid " " and resid 11 and name HA )) 2.100 .500 .500 peak 308 spectrum 1 weight .10000E+01 volume .99132E-02 ppm1 8.368 ppm2 4.355 CV ASSI { 309} (( segid " " and resid 37 and name HN )) (( segid " " and resid 36 and name HA )) 2.100 .500 .500 peak 309 spectrum 1 weight .10000E+01 volume .96586E-02 ppm1 8.754 ppm2 4.928 CV ASSI { 310} (( segid " " and resid 42 and name HA )) (( segid " " and resid 13 and name HA )) 2.800 1.000 1.000 peak 310 spectrum 1 weight .10000E+01 volume .15125E-02 ppm1 5.339 ppm2 4.273 CV ASSI { 311} ( segid " " and resid 42 and name HG2%) (( segid " " and resid 13 and name HA )) 2.300 .700 .700 peak 311 spectrum 1 weight .10000E+01 volume .48474E-02 ppm1 1.068 ppm2 4.271 CV ASSI { 312} (( segid " " and resid 42 and name HA )) (( segid " " and resid 42 and name HB )) 2.700 .900 .900 peak 312 spectrum 1 weight .10000E+01 volume .18879E-02 ppm1 5.34 ppm2 4.085 CV ASSI { 313} (( segid " " and resid 13 and name HN )) (( segid " " and resid 13 and name HG )) 2.300 .700 .700 peak 313 spectrum 1 weight .10000E+01 volume .48109E-02 ppm1 8.226 ppm2 1.744 CV ASSI { 314} (( segid " " and resid 13 and name HN )) ( segid " " and resid 13 and name HD1%) 3.200 1.300 1.300 peak 314 spectrum 1 weight .10000E+01 volume .71799E-03 ppm1 8.22 ppm2 0.904 CV ASSI { 315} (( segid " " and resid 13 and name HN )) ( segid " " and resid 13 and name HD2%) 3.100 1.200 1.200 peak 315 spectrum 1 weight .10000E+01 volume .97315E-03 ppm1 8.22 ppm2 0.961 CV ASSI { 316} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HG3 )) 3.200 1.300 1.300 peak 316 spectrum 1 weight .10000E+01 volume .76537E-03 ppm1 8.221 ppm2 0.523 CV OR { 316} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HG2 )) ASSI { 318} (( segid " " and resid 12 and name HN )) (( segid " " and resid 12 and name HG2 )) 2.700 2.700 3.300 peak 318 spectrum 1 weight .10000E+01 volume .21504E-02 ppm1 8.373 ppm2 0.531 CV ASSI { 319} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HA )) 2.000 .500 .500 peak 319 spectrum 1 weight .10000E+01 volume .13302E-01 ppm1 8.224 ppm2 4.483 CV ASSI { 320} (( segid " " and resid 32 and name HN )) (( segid " " and resid 31 and name HA1 )) 2.900 1.000 1.000 peak 320 spectrum 1 weight .10000E+01 volume .14105E-02 ppm1 8.394 ppm2 3.673 CV ASSI { 321} (( segid " " and resid 32 and name HN )) (( segid " " and resid 31 and name HA2 )) 2.800 1.000 1.000 peak 321 spectrum 1 weight .10000E+01 volume .16437E-02 ppm1 8.393 ppm2 4.285 CV ASSI { 323} (( segid " " and resid 32 and name HN )) (( segid " " and resid 33 and name HN )) 2.600 .800 .800 peak 323 spectrum 1 weight .10000E+01 volume .25767E-02 ppm1 8.394 ppm2 8.955 CV ASSI { 325} (( segid " " and resid 34 and name HN )) (( segid " " and resid 47 and name HA )) 2.900 2.900 3.100 peak 325 spectrum 1 weight .10000E+01 volume .14542E-02 ppm1 8.849 ppm2 5.077 CV ASSI { 326} (( segid " " and resid 35 and name HN )) (( segid " " and resid 34 and name HN )) 3.400 1.400 1.400 peak 326 spectrum 1 weight .10000E+01 volume .51390E-03 ppm1 9.218 ppm2 8.854 CV ASSI { 327} (( segid " " and resid 36 and name HN )) (( segid " " and resid 35 and name HA )) 2.200 .600 .600 peak 327 spectrum 1 weight .10000E+01 volume .67426E-02 ppm1 9.352 ppm2 5.099 CV ASSI { 328} (( segid " " and resid 36 and name HN )) (( segid " " and resid 45 and name HA )) 3.500 1.500 1.500 peak 328 spectrum 1 weight .10000E+01 volume .42278E-03 ppm1 9.356 ppm2 5.434 CV ASSI { 329} (( segid " " and resid 36 and name HN )) (( segid " " and resid 44 and name HN )) 2.800 1.000 1.000 peak 329 spectrum 1 weight .10000E+01 volume .17093E-02 ppm1 9.352 ppm2 8.672 CV ASSI { 331} (( segid " " and resid 43 and name HN )) (( segid " " and resid 42 and name HA )) 2.500 .800 .800 peak 331 spectrum 1 weight .10000E+01 volume .30761E-02 ppm1 9.128 ppm2 5.347 CV ASSI { 332} (( segid " " and resid 43 and name HN )) (( segid " " and resid 12 and name HN )) 2.900 1.000 1.000 peak 332 spectrum 1 weight .10000E+01 volume .14505E-02 ppm1 9.131 ppm2 8.38 CV ASSI { 333} (( segid " " and resid 44 and name HN )) (( segid " " and resid 43 and name HA )) 2.200 .600 .600 peak 333 spectrum 1 weight .10000E+01 volume .60501E-02 ppm1 8.657 ppm2 5.691 CV ASSI { 335} (( segid " " and resid 45 and name HN )) (( segid " " and resid 44 and name HB2 )) 2.300 .700 .700 peak 335 spectrum 1 weight .10000E+01 volume .53941E-02 ppm1 8.522 ppm2 3.719 CV ASSI { 338} (( segid " " and resid 10 and name HN )) ( segid " " and resid 10 and name HD% ) 3.100 1.200 1.200 peak 338 spectrum 1 weight .10000E+01 volume .95857E-03 ppm1 7.944 ppm2 7.24 CV ASSI { 341} ( segid " " and resid 27 and name HD2%) ( segid " " and resid 28 and name HE% ) 3.200 1.300 1.300 peak 341 spectrum 1 weight .10000E+01 volume .70706E-03 ppm1 0.607 ppm2 6.703 CV OR { 341} (( segid " " and resid 27 and name HG )) ( segid " " and resid 28 and name HE% ) ASSI { 344} (( segid " " and resid 35 and name HN )) (( segid " " and resid 21 and name HA )) 2.800 1.000 1.000 peak 344 spectrum 1 weight .10000E+01 volume .14834E-02 ppm1 9.22 ppm2 3.922 CV ASSI { 345} (( segid " " and resid 10 and name HN )) (( segid " " and resid 9 and name HA1 )) 2.500 .800 .800 peak 345 spectrum 1 weight .10000E+01 volume .30251E-02 ppm1 7.942 ppm2 4.075 CV ASSI { 346} (( segid " " and resid 10 and name HN )) (( segid " " and resid 9 and name HA2 )) 2.600 .800 .800 peak 346 spectrum 1 weight .10000E+01 volume .28246E-02 ppm1 7.944 ppm2 3.664 CV ASSI { 347} ( segid " " and resid 10 and name HD% ) (( segid " " and resid 12 and name HD3 )) 3.100 1.200 1.200 peak 347 spectrum 1 weight .10000E+01 volume .82369E-03 ppm1 7.232 ppm2 1.336 CV OR { 347} ( segid " " and resid 10 and name HD% ) (( segid " " and resid 12 and name HD2 )) ASSI { 348} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 29 and name HD3 )) 2.900 2.900 3.100 peak 348 spectrum 1 weight .10000E+01 volume .12209E-02 ppm1 7.201 ppm2 3.658 CV ASSI { 349} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 29 and name HD2 )) 3.200 1.300 1.300 peak 349 spectrum 1 weight .10000E+01 volume .68884E-03 ppm1 7.194 ppm2 3.494 CV ASSI { 350} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 24 and name HA )) 2.600 .900 .900 peak 350 spectrum 1 weight .10000E+01 volume .23253E-02 ppm1 7.201 ppm2 4.497 CV ASSI { 351} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 28 and name HA )) 2.300 .700 .700 peak 351 spectrum 1 weight .10000E+01 volume .54669E-02 ppm1 7.201 ppm2 5.085 CV ASSI { 352} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 28 and name HN )) 2.800 1.000 1.000 peak 352 spectrum 1 weight .10000E+01 volume .15600E-02 ppm1 7.193 ppm2 6.571 CV ASSI { 353} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 33 and name HB2 )) 3.300 1.300 1.300 peak 353 spectrum 1 weight .10000E+01 volume .62688E-03 ppm1 7.191 ppm2 2.499 CV ASSI { 354} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 33 and name HB3 )) 3.200 1.300 1.300 peak 354 spectrum 1 weight .10000E+01 volume .76173E-03 ppm1 7.2 ppm2 3.237 CV ASSI { 356} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 8 and name HB2 )) 3.200 3.200 2.800 peak 356 spectrum 1 weight .10000E+01 volume .69249E-03 ppm1 7.192 ppm2 1.292 CV OR { 356} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 8 and name HB3 )) ASSI { 357} ( segid " " and resid 28 and name HD% ) ( segid " " and resid 27 and name HD1%) 3.200 1.300 1.300 peak 357 spectrum 1 weight .10000E+01 volume .75444E-03 ppm1 7.2 ppm2 0.749 CV ASSI { 358} ( segid " " and resid 28 and name HD% ) ( segid " " and resid 27 and name HD2%) 3.300 1.400 1.400 peak 358 spectrum 1 weight .10000E+01 volume .59407E-03 ppm1 7.196 ppm2 0.608 CV ASSI { 359} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 27 and name HG )) 3.400 1.400 1.400 peak 359 spectrum 1 weight .10000E+01 volume .53576E-03 ppm1 7.197 ppm2 0.608 CV ASSI { 360} (( segid " " and resid 43 and name HN )) (( segid " " and resid 42 and name HB )) 2.400 .700 .700 peak 360 spectrum 1 weight .10000E+01 volume .40820E-02 ppm1 9.131 ppm2 4.085 CV ASSI { 363} (( segid " " and resid 11 and name HD3 )) ( segid " " and resid 42 and name HG2%) 2.900 2.900 3.100 peak 363 spectrum 1 weight .10000E+01 volume .13922E-02 ppm1 3.094 ppm2 1.078 CV OR { 363} (( segid " " and resid 11 and name HD2 )) ( segid " " and resid 42 and name HG2%) ASSI { 364} (( segid " " and resid 27 and name HN )) (( segid " " and resid 27 and name HG )) 3.000 1.100 1.100 peak 364 spectrum 1 weight .10000E+01 volume .10715E-02 ppm1 8.03 ppm2 0.605 CV ASSI { 365} (( segid " " and resid 27 and name HN )) ( segid " " and resid 27 and name HD2%) 3.000 1.200 1.200 peak 365 spectrum 1 weight .10000E+01 volume .99501E-03 ppm1 8.03 ppm2 0.709 CV ASSI { 366} ( segid " " and resid 7 and name HG2%) (( segid " " and resid 44 and name HB2 )) 2.300 .700 .700 peak 366 spectrum 1 weight .10000E+01 volume .50660E-02 ppm1 1.106 ppm2 3.717 CV OR { 366} ( segid " " and resid 7 and name HG2%) (( segid " " and resid 44 and name HB3 )) ASSI { 367} ( segid " " and resid 7 and name HG2%) (( segid " " and resid 46 and name HA )) 3.000 1.100 1.100 peak 367 spectrum 1 weight .10000E+01 volume .11736E-02 ppm1 1.098 ppm2 5.067 CV ASSI { 368} ( segid " " and resid 28 and name HE% ) (( segid " " and resid 8 and name HD3 )) 3.100 1.200 1.200 peak 368 spectrum 1 weight .10000E+01 volume .80546E-03 ppm1 6.691 ppm2 2.735 CV ASSI { 369} ( segid " " and resid 28 and name HE% ) (( segid " " and resid 8 and name HD2 )) 3.200 1.300 1.300 peak 369 spectrum 1 weight .10000E+01 volume .69977E-03 ppm1 6.691 ppm2 2.79 CV ASSI { 370} ( segid " " and resid 28 and name HE% ) (( segid " " and resid 24 and name HA )) 3.100 1.200 1.200 peak 370 spectrum 1 weight .10000E+01 volume .82369E-03 ppm1 6.692 ppm2 4.501 CV ASSI { 372} (( segid " " and resid 35 and name HN )) (( segid " " and resid 21 and name HG2 )) 3.100 3.100 2.900 peak 372 spectrum 1 weight .10000E+01 volume .85649E-03 ppm1 9.218 ppm2 2.227 CV OR { 372} (( segid " " and resid 35 and name HN )) (( segid " " and resid 21 and name HG3 )) ASSI { 373} (( segid " " and resid 37 and name HN )) (( segid " " and resid 36 and name HB2 )) 3.100 1.200 1.200 peak 373 spectrum 1 weight .10000E+01 volume .91845E-03 ppm1 8.754 ppm2 3.74 CV ASSI { 374} (( segid " " and resid 37 and name HN )) (( segid " " and resid 36 and name HB3 )) 3.000 3.000 3.000 peak 374 spectrum 1 weight .10000E+01 volume .11372E-02 ppm1 8.755 ppm2 3.691 CV ASSI { 375} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 27 and name HN )) 3.100 1.200 1.200 peak 375 spectrum 1 weight .10000E+01 volume .91116E-03 ppm1 7.191 ppm2 8.04 CV ASSI { 376} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 8 and name HD2 )) 3.500 1.500 1.500 peak 376 spectrum 1 weight .10000E+01 volume .44100E-03 ppm1 7.196 ppm2 2.785 CV ASSI { 377} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 8 and name HD3 )) 3.600 1.600 1.600 peak 377 spectrum 1 weight .10000E+01 volume .37539E-03 ppm1 7.193 ppm2 2.728 CV ASSI { 378} (( segid " " and resid 43 and name HD2 )) (( segid " " and resid 20 and name HB3 )) 2.900 1.100 1.100 peak 378 spectrum 1 weight .10000E+01 volume .12865E-02 ppm1 7.038 ppm2 2.11 CV ASSI { 379} (( segid " " and resid 15 and name HN )) (( segid " " and resid 15 and name HB3 )) 2.700 .900 .900 peak 379 spectrum 1 weight .10000E+01 volume .19826E-02 ppm1 8.155 ppm2 1.889 CV ASSI { 380} (( segid " " and resid 14 and name HN )) (( segid " " and resid 13 and name HB2 )) 2.400 .700 .700 peak 380 spectrum 1 weight .10000E+01 volume .43371E-02 ppm1 8.157 ppm2 1.697 CV ASSI { 381} (( segid " " and resid 14 and name HN )) ( segid " " and resid 42 and name HG2%) 2.900 1.000 1.000 peak 381 spectrum 1 weight .10000E+01 volume .14068E-02 ppm1 8.184 ppm2 1.075 CV ASSI { 383} (( segid " " and resid 14 and name HN )) ( segid " " and resid 13 and name HD1%) 3.100 3.100 2.900 peak 383 spectrum 1 weight .10000E+01 volume .84191E-03 ppm1 8.185 ppm2 0.91 CV ASSI { 385} (( segid " " and resid 19 and name HN )) ( segid " " and resid 18 and name HG2%) 2.900 1.100 1.100 peak 385 spectrum 1 weight .10000E+01 volume .12719E-02 ppm1 7.766 ppm2 1.291 CV ASSI { 386} (( segid " " and resid 19 and name HN )) (( segid " " and resid 18 and name HB )) 3.000 1.100 1.100 peak 386 spectrum 1 weight .10000E+01 volume .11626E-02 ppm1 7.765 ppm2 4.01 CV ASSI { 387} (( segid " " and resid 19 and name HN )) ( segid " " and resid 19 and name HD2%) 3.100 1.200 1.200 peak 387 spectrum 1 weight .10000E+01 volume .81640E-03 ppm1 7.767 ppm2 0.87 CV ASSI { 388} (( segid " " and resid 19 and name HN )) ( segid " " and resid 19 and name HD1%) 3.200 1.300 1.300 peak 388 spectrum 1 weight .10000E+01 volume .70342E-03 ppm1 7.764 ppm2 0.925 CV ASSI { 389} ( segid " " and resid 18 and name HG2%) (( segid " " and resid 18 and name HB )) 2.200 .600 .600 peak 389 spectrum 1 weight .10000E+01 volume .60866E-02 ppm1 1.285 ppm2 4.009 CV ASSI { 390} (( segid " " and resid 18 and name HN )) (( segid " " and resid 19 and name HN )) 3.200 1.300 1.300 peak 390 spectrum 1 weight .10000E+01 volume .68519E-03 ppm1 8.809 ppm2 7.773 CV ASSI { 391} (( segid " " and resid 18 and name HN )) (( segid " " and resid 18 and name HB )) 2.900 1.000 1.000 peak 391 spectrum 1 weight .10000E+01 volume .14032E-02 ppm1 8.81 ppm2 4.009 CV ASSI { 392} (( segid " " and resid 18 and name HN )) ( segid " " and resid 18 and name HG2%) 3.000 1.100 1.100 peak 392 spectrum 1 weight .10000E+01 volume .10861E-02 ppm1 8.809 ppm2 1.295 CV ASSI { 393} ( segid " " and resid 42 and name HG2%) (( segid " " and resid 42 and name HB )) 2.000 .500 .500 peak 393 spectrum 1 weight .10000E+01 volume .11335E-01 ppm1 1.068 ppm2 4.086 CV ASSI { 394} ( segid " " and resid 26 and name HG2%) (( segid " " and resid 26 and name HB )) 2.200 .600 .600 peak 394 spectrum 1 weight .10000E+01 volume .77266E-02 ppm1 1.216 ppm2 4.05 CV ASSI { 396} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 8 and name HD3 )) 2.600 .800 .800 peak 396 spectrum 1 weight .10000E+01 volume .25148E-02 ppm1 1.278 ppm2 2.731 CV OR { 396} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 8 and name HD3 )) ASSI { 397} (( segid " " and resid 9 and name HN )) (( segid " " and resid 8 and name HB3 )) 3.300 1.300 1.300 peak 397 spectrum 1 weight .10000E+01 volume .64875E-03 ppm1 8.286 ppm2 1.285 CV OR { 397} (( segid " " and resid 9 and name HN )) (( segid " " and resid 8 and name HB2 )) ASSI { 398} (( segid " " and resid 9 and name HN )) (( segid " " and resid 8 and name HG2 )) 3.100 3.100 2.900 peak 398 spectrum 1 weight .10000E+01 volume .90387E-03 ppm1 8.287 ppm2 1.212 CV ASSI { 401} ( segid " " and resid 7 and name HG2%) (( segid " " and resid 7 and name HB )) 2.100 .500 .500 peak 401 spectrum 1 weight .10000E+01 volume .10023E-01 ppm1 1.103 ppm2 3.945 CV ASSI { 404} (( segid " " and resid 11 and name HN )) (( segid " " and resid 10 and name HA )) 2.100 .600 .600 peak 404 spectrum 1 weight .10000E+01 volume .80911E-02 ppm1 8.422 ppm2 4.683 CV ASSI { 407} (( segid " " and resid 44 and name HB3 )) (( segid " " and resid 11 and name HA )) 2.400 2.400 3.600 peak 407 spectrum 1 weight .10000E+01 volume .40455E-02 ppm1 3.708 ppm2 4.35 CV OR { 407} (( segid " " and resid 44 and name HB2 )) (( segid " " and resid 11 and name HA )) ASSI { 409} (( segid " " and resid 11 and name HN )) (( segid " " and resid 11 and name HB3 )) 2.700 .900 .900 peak 409 spectrum 1 weight .10000E+01 volume .22415E-02 ppm1 8.422 ppm2 1.63 CV ASSI { 410} (( segid " " and resid 11 and name HN )) (( segid " " and resid 11 and name HG3 )) 3.000 1.100 1.100 peak 410 spectrum 1 weight .10000E+01 volume .11408E-02 ppm1 8.424 ppm2 1.535 CV OR { 410} (( segid " " and resid 11 and name HN )) (( segid " " and resid 11 and name HG2 )) ASSI { 412} (( segid " " and resid 40 and name HN )) (( segid " " and resid 40 and name HB2 )) 2.600 .900 .900 peak 412 spectrum 1 weight .10000E+01 volume .22779E-02 ppm1 8.429 ppm2 1.947 CV ASSI { 413} (( segid " " and resid 11 and name HN )) (( segid " " and resid 11 and name HD2 )) 3.600 1.600 1.600 peak 413 spectrum 1 weight .10000E+01 volume .38998E-03 ppm1 8.422 ppm2 3.101 CV OR { 413} (( segid " " and resid 11 and name HN )) (( segid " " and resid 11 and name HD3 )) ASSI { 414} (( segid " " and resid 12 and name HN )) (( segid " " and resid 42 and name HB )) 3.300 1.300 1.300 peak 414 spectrum 1 weight .10000E+01 volume .65968E-03 ppm1 8.373 ppm2 4.088 CV ASSI { 415} (( segid " " and resid 12 and name HN )) (( segid " " and resid 12 and name HG3 )) 2.700 .900 .900 peak 415 spectrum 1 weight .10000E+01 volume .21394E-02 ppm1 8.373 ppm2 0.514 CV OR { 415} (( segid " " and resid 12 and name HN )) (( segid " " and resid 12 and name HG2 )) ASSI { 416} (( segid " " and resid 12 and name HN )) (( segid " " and resid 12 and name HD3 )) 2.700 .900 .900 peak 416 spectrum 1 weight .10000E+01 volume .18624E-02 ppm1 8.373 ppm2 1.334 CV OR { 416} (( segid " " and resid 12 and name HN )) (( segid " " and resid 12 and name HD2 )) ASSI { 417} (( segid " " and resid 12 and name HN )) (( segid " " and resid 12 and name HB2 )) 2.800 1.000 1.000 peak 417 spectrum 1 weight .10000E+01 volume .14943E-02 ppm1 8.367 ppm2 1.559 CV ASSI { 419} (( segid " " and resid 13 and name HN )) ( segid " " and resid 42 and name HG2%) 3.300 1.400 1.400 peak 419 spectrum 1 weight .10000E+01 volume .60866E-03 ppm1 8.223 ppm2 1.078 CV ASSI { 420} (( segid " " and resid 43 and name HB2 )) (( segid " " and resid 15 and name HA )) 3.000 3.000 3.000 peak 420 spectrum 1 weight .10000E+01 volume .10642E-02 ppm1 3.336 ppm2 4.531 CV ASSI { 421} (( segid " " and resid 43 and name HB3 )) (( segid " " and resid 15 and name HA )) 3.200 1.300 1.300 peak 421 spectrum 1 weight .10000E+01 volume .77266E-03 ppm1 3.387 ppm2 4.53 CV ASSI { 422} (( segid " " and resid 15 and name HN )) (( segid " " and resid 15 and name HG3 )) 2.500 .800 .800 peak 422 spectrum 1 weight .10000E+01 volume .31490E-02 ppm1 8.158 ppm2 1.414 CV OR { 422} (( segid " " and resid 15 and name HN )) (( segid " " and resid 15 and name HG2 )) ASSI { 423} (( segid " " and resid 20 and name HN )) (( segid " " and resid 19 and name HB2 )) 2.700 .900 .900 peak 423 spectrum 1 weight .10000E+01 volume .21504E-02 ppm1 7.527 ppm2 1.658 CV ASSI { 424} (( segid " " and resid 20 and name HN )) (( segid " " and resid 19 and name HB3 )) 2.600 .900 .900 peak 424 spectrum 1 weight .10000E+01 volume .24237E-02 ppm1 7.528 ppm2 1.562 CV ASSI { 425} (( segid " " and resid 20 and name HN )) ( segid " " and resid 19 and name HD2%) 3.200 1.300 1.300 peak 425 spectrum 1 weight .10000E+01 volume .70342E-03 ppm1 7.528 ppm2 0.869 CV ASSI { 426} (( segid " " and resid 20 and name HN )) (( segid " " and resid 20 and name HG3 )) 2.300 2.300 3.700 peak 426 spectrum 1 weight .10000E+01 volume .52483E-02 ppm1 7.527 ppm2 1.943 CV ASSI { 428} (( segid " " and resid 21 and name HN )) (( segid " " and resid 21 and name HB3 )) 3.000 1.100 1.100 peak 428 spectrum 1 weight .10000E+01 volume .11590E-02 ppm1 8.356 ppm2 2.344 CV ASSI { 429} (( segid " " and resid 21 and name HN )) (( segid " " and resid 20 and name HB3 )) 2.900 1.100 1.100 peak 429 spectrum 1 weight .10000E+01 volume .12865E-02 ppm1 8.356 ppm2 2.107 CV ASSI { 430} (( segid " " and resid 21 and name HN )) (( segid " " and resid 21 and name HG2 )) 2.100 .500 .500 peak 430 spectrum 1 weight .10000E+01 volume .10496E-01 ppm1 8.357 ppm2 2.228 CV ASSI { 431} (( segid " " and resid 23 and name HN )) (( segid " " and resid 22 and name HB2 )) 2.600 .800 .800 peak 431 spectrum 1 weight .10000E+01 volume .26277E-02 ppm1 8.079 ppm2 2.133 CV ASSI { 432} (( segid " " and resid 23 and name HN )) (( segid " " and resid 22 and name HB3 )) 2.500 .800 .800 peak 432 spectrum 1 weight .10000E+01 volume .28975E-02 ppm1 8.082 ppm2 2.161 CV ASSI { 434} ( segid " " and resid 27 and name HD1%) (( segid " " and resid 23 and name HB2 )) 2.800 2.800 3.200 peak 434 spectrum 1 weight .10000E+01 volume .16183E-02 ppm1 0.748 ppm2 1.851 CV ASSI { 435} ( segid " " and resid 27 and name HD2%) (( segid " " and resid 23 and name HB2 )) 3.100 3.100 2.900 peak 435 spectrum 1 weight .10000E+01 volume .87472E-03 ppm1 0.608 ppm2 1.846 CV OR { 435} (( segid " " and resid 27 and name HG )) (( segid " " and resid 23 and name HB2 )) ASSI { 436} (( segid " " and resid 24 and name HN )) (( segid " " and resid 23 and name HB3 )) 2.500 .800 .800 peak 436 spectrum 1 weight .10000E+01 volume .29741E-02 ppm1 7.865 ppm2 1.927 CV ASSI { 437} (( segid " " and resid 24 and name HN )) (( segid " " and resid 23 and name HB2 )) 2.600 2.600 3.400 peak 437 spectrum 1 weight .10000E+01 volume .22706E-02 ppm1 7.868 ppm2 1.853 CV ASSI { 438} (( segid " " and resid 23 and name HE2 )) (( segid " " and resid 12 and name HA )) 3.100 1.200 1.200 peak 438 spectrum 1 weight .10000E+01 volume .80911E-03 ppm1 2.838 ppm2 4.498 CV ASSI { 439} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 25 and name HA )) 3.400 1.500 1.500 peak 439 spectrum 1 weight .10000E+01 volume .47745E-03 ppm1 3.224 ppm2 4.17 CV ASSI { 440} (( segid " " and resid 22 and name HG3 )) (( segid " " and resid 19 and name HA )) 3.400 1.500 1.500 peak 440 spectrum 1 weight .10000E+01 volume .48474E-03 ppm1 2.373 ppm2 4.164 CV ASSI { 441} (( segid " " and resid 26 and name HN )) ( segid " " and resid 26 and name HG2%) 2.600 .800 .800 peak 441 spectrum 1 weight .10000E+01 volume .28282E-02 ppm1 7.923 ppm2 1.225 CV ASSI { 442} (( segid " " and resid 26 and name HN )) (( segid " " and resid 25 and name HB2 )) 2.800 1.000 1.000 peak 442 spectrum 1 weight .10000E+01 volume .16547E-02 ppm1 7.923 ppm2 1.937 CV ASSI { 443} (( segid " " and resid 26 and name HN )) (( segid " " and resid 25 and name HB3 )) 2.900 1.100 1.100 peak 443 spectrum 1 weight .10000E+01 volume .12136E-02 ppm1 7.927 ppm2 1.895 CV ASSI { 444} (( segid " " and resid 27 and name HN )) (( segid " " and resid 27 and name HB2 )) 2.500 .800 .800 peak 444 spectrum 1 weight .10000E+01 volume .33713E-02 ppm1 8.029 ppm2 1.368 CV ASSI { 445} (( segid " " and resid 4 and name HN )) (( segid " " and resid 48 and name HG3 )) 2.500 .800 .800 peak 445 spectrum 1 weight .10000E+01 volume .28610E-02 ppm1 8.028 ppm2 1.452 CV OR { 445} (( segid " " and resid 4 and name HN )) (( segid " " and resid 48 and name HG2 )) ASSI { 446} (( segid " " and resid 27 and name HN )) ( segid " " and resid 26 and name HG2%) 3.200 1.300 1.300 peak 446 spectrum 1 weight .10000E+01 volume .68154E-03 ppm1 8.031 ppm2 1.226 CV ASSI { 447} (( segid " " and resid 27 and name HN )) ( segid " " and resid 27 and name HD1%) 3.200 1.200 1.200 peak 447 spectrum 1 weight .10000E+01 volume .79089E-03 ppm1 8.027 ppm2 0.757 CV ASSI { 448} (( segid " " and resid 28 and name HN )) (( segid " " and resid 27 and name HG )) 3.100 3.100 2.900 peak 448 spectrum 1 weight .10000E+01 volume .82004E-03 ppm1 6.563 ppm2 0.603 CV ASSI { 450} (( segid " " and resid 27 and name HA )) ( segid " " and resid 27 and name HD2%) 2.300 .700 .700 peak 450 spectrum 1 weight .10000E+01 volume .47381E-02 ppm1 3.848 ppm2 0.719 CV ASSI { 452} ( segid " " and resid 28 and name HE% ) (( segid " " and resid 8 and name HG2 )) 3.200 1.300 1.300 peak 452 spectrum 1 weight .10000E+01 volume .77996E-03 ppm1 6.696 ppm2 1.201 CV ASSI { 453} (( segid " " and resid 28 and name HN )) (( segid " " and resid 29 and name HD2 )) 3.200 3.200 2.800 peak 453 spectrum 1 weight .10000E+01 volume .71799E-03 ppm1 6.561 ppm2 3.49 CV ASSI { 454} (( segid " " and resid 28 and name HN )) (( segid " " and resid 27 and name HA )) 3.200 1.300 1.300 peak 454 spectrum 1 weight .10000E+01 volume .68154E-03 ppm1 6.561 ppm2 3.857 CV ASSI { 455} (( segid " " and resid 28 and name HN )) (( segid " " and resid 27 and name HB2 )) 3.000 1.100 1.100 peak 455 spectrum 1 weight .10000E+01 volume .11772E-02 ppm1 6.563 ppm2 1.367 CV ASSI { 456} (( segid " " and resid 30 and name HN )) (( segid " " and resid 29 and name HG2 )) 3.100 3.100 2.900 peak 456 spectrum 1 weight .10000E+01 volume .83462E-03 ppm1 8.555 ppm2 1.977 CV ASSI { 461} (( segid " " and resid 33 and name HN )) (( segid " " and resid 32 and name HA )) 2.400 .700 .700 peak 461 spectrum 1 weight .10000E+01 volume .43736E-02 ppm1 8.945 ppm2 4.002 CV ASSI { 464} (( segid " " and resid 38 and name HN )) (( segid " " and resid 37 and name HB2 )) 3.200 1.300 1.300 peak 464 spectrum 1 weight .10000E+01 volume .76902E-03 ppm1 8.65 ppm2 2.667 CV ASSI { 465} (( segid " " and resid 38 and name HN )) (( segid " " and resid 37 and name HB3 )) 3.000 1.100 1.100 peak 465 spectrum 1 weight .10000E+01 volume .10460E-02 ppm1 8.647 ppm2 2.867 CV ASSI { 466} (( segid " " and resid 34 and name HN )) (( segid " " and resid 33 and name HB3 )) 3.200 1.300 1.300 peak 466 spectrum 1 weight .10000E+01 volume .72528E-03 ppm1 8.85 ppm2 3.24 CV ASSI { 468} (( segid " " and resid 34 and name HN )) (( segid " " and resid 33 and name HB2 )) 2.700 2.700 3.300 peak 468 spectrum 1 weight .10000E+01 volume .19353E-02 ppm1 8.852 ppm2 2.511 CV ASSI { 469} (( segid " " and resid 32 and name HE22)) (( segid " " and resid 32 and name HG3 )) 2.800 1.000 1.000 peak 469 spectrum 1 weight .10000E+01 volume .17349E-02 ppm1 7.452 ppm2 2.259 CV OR { 469} (( segid " " and resid 32 and name HE22)) (( segid " " and resid 32 and name HG2 )) ASSI { 470} (( segid " " and resid 32 and name HE21)) (( segid " " and resid 32 and name HG3 )) 2.900 1.100 1.100 peak 470 spectrum 1 weight .10000E+01 volume .12829E-02 ppm1 6.724 ppm2 2.259 CV OR { 470} (( segid " " and resid 32 and name HE21)) (( segid " " and resid 32 and name HG2 )) ASSI { 471} (( segid " " and resid 33 and name HN )) (( segid " " and resid 32 and name HB3 )) 3.100 1.200 1.200 peak 471 spectrum 1 weight .10000E+01 volume .83827E-03 ppm1 8.943 ppm2 2.16 CV ASSI { 474} (( segid " " and resid 36 and name HB3 )) (( segid " " and resid 46 and name HB2 )) 2.800 1.000 1.000 peak 474 spectrum 1 weight .10000E+01 volume .15563E-02 ppm1 3.679 ppm2 2.486 CV ASSI { 476} (( segid " " and resid 21 and name HA )) (( segid " " and resid 35 and name HB2 )) 2.700 .900 .900 peak 476 spectrum 1 weight .10000E+01 volume .18624E-02 ppm1 3.913 ppm2 2.459 CV ASSI { 477} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HG3 )) 2.500 .800 .800 peak 477 spectrum 1 weight .10000E+01 volume .34551E-02 ppm1 3.915 ppm2 2.225 CV OR { 477} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HG2 )) ASSI { 478} (( segid " " and resid 22 and name HA )) (( segid " " and resid 21 and name HG3 )) 2.600 .800 .800 peak 478 spectrum 1 weight .10000E+01 volume .28246E-02 ppm1 4.002 ppm2 2.223 CV OR { 478} (( segid " " and resid 22 and name HA )) (( segid " " and resid 21 and name HG2 )) ASSI { 480} (( segid " " and resid 23 and name HA )) (( segid " " and resid 23 and name HD2 )) 3.100 1.200 1.200 peak 480 spectrum 1 weight .10000E+01 volume .92210E-03 ppm1 3.994 ppm2 1.428 CV ASSI { 482} (( segid " " and resid 41 and name HD22)) (( segid " " and resid 41 and name HB2 )) 2.900 1.000 1.000 peak 482 spectrum 1 weight .10000E+01 volume .14214E-02 ppm1 7.443 ppm2 3.164 CV ASSI { 483} (( segid " " and resid 41 and name HD21)) (( segid " " and resid 41 and name HB2 )) 3.000 1.200 1.200 peak 483 spectrum 1 weight .10000E+01 volume .10023E-02 ppm1 6.783 ppm2 3.167 CV ASSI { 484} (( segid " " and resid 41 and name HD22)) (( segid " " and resid 41 and name HB3 )) 3.300 1.300 1.300 peak 484 spectrum 1 weight .10000E+01 volume .65968E-03 ppm1 7.443 ppm2 2.65 CV ASSI { 485} (( segid " " and resid 41 and name HD21)) (( segid " " and resid 41 and name HB3 )) 3.400 1.400 1.400 peak 485 spectrum 1 weight .10000E+01 volume .53576E-03 ppm1 6.782 ppm2 2.655 CV ASSI { 490} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 29 and name HB2 )) 2.400 2.400 3.600 peak 490 spectrum 1 weight .10000E+01 volume .36446E-02 ppm1 3.481 ppm2 2.045 CV ASSI { 493} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 21 and name HA )) 2.800 1.000 1.000 peak 493 spectrum 1 weight .10000E+01 volume .15526E-02 ppm1 3.308 ppm2 3.92 CV ASSI { 495} (( segid " " and resid 11 and name HD2 )) (( segid " " and resid 23 and name HD2 )) 2.500 .800 .800 peak 495 spectrum 1 weight .10000E+01 volume .31781E-02 ppm1 3.094 ppm2 1.423 CV OR { 495} (( segid " " and resid 11 and name HD2 )) (( segid " " and resid 23 and name HD3 )) ASSI { 497} (( segid " " and resid 43 and name HB2 )) (( segid " " and resid 37 and name HA )) 2.800 1.000 1.000 peak 497 spectrum 1 weight .10000E+01 volume .16000E-02 ppm1 3.34 ppm2 5.169 CV ASSI { 498} (( segid " " and resid 43 and name HB3 )) (( segid " " and resid 37 and name HA )) 3.000 1.100 1.100 peak 498 spectrum 1 weight .10000E+01 volume .11006E-02 ppm1 3.389 ppm2 5.169 CV ASSI { 499} (( segid " " and resid 43 and name HB3 )) (( segid " " and resid 43 and name HD2 )) 2.900 1.000 1.000 peak 499 spectrum 1 weight .10000E+01 volume .14287E-02 ppm1 3.392 ppm2 7.043 CV ASSI { 501} (( segid " " and resid 43 and name HA )) (( segid " " and resid 37 and name HA )) 2.600 .900 .900 peak 501 spectrum 1 weight .10000E+01 volume .23435E-02 ppm1 5.688 ppm2 5.167 CV ASSI { 502} (( segid " " and resid 45 and name HA )) (( segid " " and resid 35 and name HA )) 2.700 .900 .900 peak 502 spectrum 1 weight .10000E+01 volume .21285E-02 ppm1 5.422 ppm2 5.099 CV ASSI { 503} (( segid " " and resid 33 and name HA )) (( segid " " and resid 47 and name HA )) 2.300 .600 .600 peak 503 spectrum 1 weight .10000E+01 volume .59407E-02 ppm1 5.448 ppm2 5.071 CV ASSI { 507} (( segid " " and resid 21 and name HB2 )) (( segid " " and resid 35 and name HB3 )) 3.100 1.200 1.200 peak 507 spectrum 1 weight .10000E+01 volume .91845E-03 ppm1 2.218 ppm2 3.308 CV ASSI { 508} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 21 and name HA )) 3.500 1.500 1.500 peak 508 spectrum 1 weight .10000E+01 volume .42643E-03 ppm1 2.622 ppm2 3.922 CV ASSI { 511} (( segid " " and resid 33 and name HA )) (( segid " " and resid 48 and name HN )) 3.400 1.400 1.400 peak 511 spectrum 1 weight .10000E+01 volume .55398E-03 ppm1 5.445 ppm2 7.986 CV ASSI { 515} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 38 and name HB3 )) 2.000 .500 .500 peak 515 spectrum 1 weight .10000E+01 volume .12683E-01 ppm1 3.763 ppm2 4.025 CV ASSI { 516} (( segid " " and resid 46 and name HB2 )) (( segid " " and resid 46 and name HB3 )) 1.800 .400 .400 peak 516 spectrum 1 weight .10000E+01 volume .19899E-01 ppm1 2.474 ppm2 2.63 CV ASSI { 517} (( segid " " and resid 43 and name HE1 )) (( segid " " and resid 15 and name HA )) 2.300 .700 .700 peak 517 spectrum 1 weight .10000E+01 volume .54305E-02 ppm1 10.035 ppm2 4.531 CV ASSI { 518} (( segid " " and resid 43 and name HE1 )) (( segid " " and resid 43 and name HB3 )) 3.400 1.400 1.400 peak 518 spectrum 1 weight .10000E+01 volume .54305E-03 ppm1 10.035 ppm2 3.404 CV ASSI { 521} ( segid " " and resid 28 and name HE% ) (( segid " " and resid 27 and name HB2 )) 3.200 1.300 1.300 peak 521 spectrum 1 weight .10000E+01 volume .69613E-03 ppm1 6.697 ppm2 1.366 CV ASSI { 522} ( segid " " and resid 28 and name HE% ) (( segid " " and resid 8 and name HB2 )) 3.400 1.500 1.500 peak 522 spectrum 1 weight .10000E+01 volume .48474E-03 ppm1 6.696 ppm2 1.286 CV OR { 522} ( segid " " and resid 28 and name HE% ) (( segid " " and resid 8 and name HB3 )) ASSI { 523} ( segid " " and resid 28 and name HE% ) (( segid " " and resid 8 and name HG3 )) 3.400 1.400 1.400 peak 523 spectrum 1 weight .10000E+01 volume .52119E-03 ppm1 6.697 ppm2 1.11 CV ASSI { 524} ( segid " " and resid 28 and name HE% ) ( segid " " and resid 27 and name HD2%) 3.100 1.200 1.200 peak 524 spectrum 1 weight .10000E+01 volume .91481E-03 ppm1 6.696 ppm2 0.709 CV ASSI { 525} (( segid " " and resid 17 and name HN )) (( segid " " and resid 20 and name HB2 )) 3.400 1.400 1.400 peak 525 spectrum 1 weight .10000E+01 volume .54669E-03 ppm1 6.647 ppm2 2.289 CV ASSI { 526} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 45 and name HB2 )) 3.400 1.500 1.500 peak 526 spectrum 1 weight .10000E+01 volume .48109E-03 ppm1 7.196 ppm2 2.672 CV ASSI { 529} (( segid " " and resid 17 and name HN )) ( segid " " and resid 17 and name HG2%) 2.800 1.000 1.000 peak 529 spectrum 1 weight .10000E+01 volume .16073E-02 ppm1 6.648 ppm2 1.184 CV ASSI { 532} (( segid " " and resid 17 and name HN )) (( segid " " and resid 16 and name HB2 )) 3.300 1.300 1.300 peak 532 spectrum 1 weight .10000E+01 volume .62688E-03 ppm1 6.647 ppm2 2.862 CV ASSI { 534} (( segid " " and resid 43 and name HE1 )) (( segid " " and resid 17 and name HB )) 2.900 1.000 1.000 peak 534 spectrum 1 weight .10000E+01 volume .13704E-02 ppm1 10.035 ppm2 3.548 CV ASSI { 535} (( segid " " and resid 43 and name HE1 )) (( segid " " and resid 15 and name HB3 )) 2.600 2.600 3.400 peak 535 spectrum 1 weight .10000E+01 volume .24528E-02 ppm1 10.035 ppm2 1.89 CV ASSI { 536} (( segid " " and resid 43 and name HE1 )) (( segid " " and resid 15 and name HG2 )) 3.300 1.400 1.400 peak 536 spectrum 1 weight .10000E+01 volume .58314E-03 ppm1 10.035 ppm2 1.413 CV OR { 536} (( segid " " and resid 43 and name HE1 )) (( segid " " and resid 15 and name HG3 )) ASSI { 538} ( segid " " and resid 18 and name HG2%) (( segid " " and resid 19 and name HA )) 2.300 .700 .700 peak 538 spectrum 1 weight .10000E+01 volume .52483E-02 ppm1 1.285 ppm2 4.137 CV ASSI { 539} ( segid " " and resid 18 and name HG2%) (( segid " " and resid 22 and name HG3 )) 2.900 1.000 1.000 peak 539 spectrum 1 weight .10000E+01 volume .14433E-02 ppm1 1.287 ppm2 2.388 CV ASSI { 540} ( segid " " and resid 18 and name HG2%) (( segid " " and resid 22 and name HG2 )) 3.000 1.100 1.100 peak 540 spectrum 1 weight .10000E+01 volume .11445E-02 ppm1 1.285 ppm2 2.302 CV ASSI { 541} ( segid " " and resid 26 and name HG2%) (( segid " " and resid 22 and name HG3 )) 2.900 2.900 3.100 peak 541 spectrum 1 weight .10000E+01 volume .14542E-02 ppm1 1.219 ppm2 2.385 CV ASSI { 542} ( segid " " and resid 26 and name HG2%) (( segid " " and resid 22 and name HG2 )) 3.000 3.000 3.000 peak 542 spectrum 1 weight .10000E+01 volume .10898E-02 ppm1 1.219 ppm2 2.302 CV ASSI { 543} ( segid " " and resid 26 and name HG2%) (( segid " " and resid 22 and name HB2 )) 3.000 3.000 3.000 peak 543 spectrum 1 weight .10000E+01 volume .11226E-02 ppm1 1.216 ppm2 2.135 CV ASSI { 544} ( segid " " and resid 18 and name HG2%) (( segid " " and resid 22 and name HB2 )) 2.800 1.000 1.000 peak 544 spectrum 1 weight .10000E+01 volume .14870E-02 ppm1 1.29 ppm2 2.134 CV ASSI { 545} ( segid " " and resid 18 and name HG2%) (( segid " " and resid 21 and name HG2 )) 3.100 1.200 1.200 peak 545 spectrum 1 weight .10000E+01 volume .90387E-03 ppm1 1.285 ppm2 2.217 CV OR { 545} ( segid " " and resid 18 and name HG2%) (( segid " " and resid 21 and name HG3 )) ASSI { 548} ( segid " " and resid 28 and name HE% ) (( segid " " and resid 45 and name HB2 )) 3.300 1.400 1.400 peak 548 spectrum 1 weight .10000E+01 volume .59407E-03 ppm1 6.69 ppm2 2.671 CV ASSI { 549} ( segid " " and resid 28 and name HE% ) ( segid " " and resid 27 and name HD1%) 2.900 1.000 1.000 peak 549 spectrum 1 weight .10000E+01 volume .14505E-02 ppm1 6.697 ppm2 0.748 CV ASSI { 551} ( segid " " and resid 19 and name HD2%) (( segid " " and resid 23 and name HB2 )) 2.600 2.600 3.400 peak 551 spectrum 1 weight .10000E+01 volume .27153E-02 ppm1 0.867 ppm2 1.845 CV ASSI { 553} ( segid " " and resid 13 and name HD2%) (( segid " " and resid 13 and name HG )) 2.400 .700 .700 peak 553 spectrum 1 weight .10000E+01 volume .42643E-02 ppm1 0.951 ppm2 1.738 CV ASSI { 554} ( segid " " and resid 19 and name HD1%) (( segid " " and resid 23 and name HB2 )) 2.700 .900 .900 peak 554 spectrum 1 weight .10000E+01 volume .18369E-02 ppm1 0.895 ppm2 1.839 CV ASSI { 557} (( segid " " and resid 43 and name HE1 )) (( segid " " and resid 13 and name HB2 )) 2.900 2.900 3.100 peak 557 spectrum 1 weight .10000E+01 volume .14615E-02 ppm1 10.035 ppm2 1.699 CV ASSI { 558} (( segid " " and resid 43 and name HD2 )) (( segid " " and resid 17 and name HB )) 3.200 3.200 2.800 peak 558 spectrum 1 weight .10000E+01 volume .67426E-03 ppm1 7.036 ppm2 3.546 CV ASSI { 559} (( segid " " and resid 43 and name HD2 )) (( segid " " and resid 44 and name HA )) 3.200 1.300 1.300 peak 559 spectrum 1 weight .10000E+01 volume .71799E-03 ppm1 7.039 ppm2 4.841 CV ASSI { 560} (( segid " " and resid 43 and name HD2 )) (( segid " " and resid 44 and name HN )) 3.300 1.300 1.300 peak 560 spectrum 1 weight .10000E+01 volume .64145E-03 ppm1 7.039 ppm2 8.665 CV ASSI { 565} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 17 and name HB )) 3.000 1.100 1.100 peak 565 spectrum 1 weight .10000E+01 volume .11481E-02 ppm1 2.1 ppm2 3.55 CV ASSI { 566} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 17 and name HB )) 3.000 3.000 3.000 peak 566 spectrum 1 weight .10000E+01 volume .11481E-02 ppm1 1.946 ppm2 3.553 CV ASSI { 571} (( segid " " and resid 7 and name HN )) (( segid " " and resid 6 and name HB2 )) 3.100 1.200 1.200 peak 571 spectrum 1 weight .10000E+01 volume .96217E-03 ppm1 8.273 ppm2 3.149 CV ASSI { 574} (( segid " " and resid 8 and name HN )) (( segid " " and resid 12 and name HD2 )) 3.200 1.300 1.300 peak 574 spectrum 1 weight .10000E+01 volume .77266E-03 ppm1 8.269 ppm2 1.336 CV OR { 574} (( segid " " and resid 8 and name HN )) (( segid " " and resid 12 and name HD3 )) ASSI { 575} (( segid " " and resid 20 and name HN )) (( segid " " and resid 17 and name HN )) 3.000 1.100 1.100 peak 575 spectrum 1 weight .10000E+01 volume .11372E-02 ppm1 7.528 ppm2 6.657 CV ASSI { 576} (( segid " " and resid 39 and name HN )) (( segid " " and resid 38 and name HB3 )) 2.800 1.000 1.000 peak 576 spectrum 1 weight .10000E+01 volume .17750E-02 ppm1 8.432 ppm2 4.019 CV ASSI { 577} (( segid " " and resid 39 and name HN )) (( segid " " and resid 38 and name HB2 )) 3.200 1.300 1.300 peak 577 spectrum 1 weight .10000E+01 volume .72164E-03 ppm1 8.429 ppm2 3.771 CV ASSI { 578} (( segid " " and resid 21 and name HN )) (( segid " " and resid 20 and name HG3 )) 2.800 1.000 1.000 peak 578 spectrum 1 weight .10000E+01 volume .17457E-02 ppm1 8.357 ppm2 1.946 CV ASSI { 579} (( segid " " and resid 22 and name HN )) (( segid " " and resid 21 and name HG3 )) 2.500 .800 .800 peak 579 spectrum 1 weight .10000E+01 volume .34406E-02 ppm1 7.958 ppm2 2.244 CV ASSI { 580} (( segid " " and resid 22 and name HN )) (( segid " " and resid 21 and name HG3 )) 2.400 .700 .700 peak 580 spectrum 1 weight .10000E+01 volume .41913E-02 ppm1 7.958 ppm2 2.221 CV OR { 580} (( segid " " and resid 22 and name HN )) (( segid " " and resid 21 and name HG2 )) ASSI { 582} (( segid " " and resid 47 and name HN )) (( segid " " and resid 46 and name HB3 )) 3.100 1.200 1.200 peak 582 spectrum 1 weight .10000E+01 volume .88200E-03 ppm1 9.016 ppm2 2.627 CV ASSI { 583} (( segid " " and resid 47 and name HN )) (( segid " " and resid 46 and name HB2 )) 3.400 1.500 1.500 peak 583 spectrum 1 weight .10000E+01 volume .47016E-03 ppm1 9.019 ppm2 2.482 CV ASSI { 584} (( segid " " and resid 47 and name HN )) (( segid " " and resid 6 and name HN )) 3.200 1.300 1.300 peak 584 spectrum 1 weight .10000E+01 volume .72528E-03 ppm1 9.024 ppm2 8.641 CV ASSI { 587} (( segid " " and resid 49 and name HN )) (( segid " " and resid 48 and name HA )) 2.700 .900 .900 peak 587 spectrum 1 weight .10000E+01 volume .18406E-02 ppm1 7.822 ppm2 4.301 CV ASSI { 588} (( segid " " and resid 49 and name HN )) (( segid " " and resid 48 and name HB2 )) 3.000 1.100 1.100 peak 588 spectrum 1 weight .10000E+01 volume .11335E-02 ppm1 7.819 ppm2 1.804 CV ASSI { 589} (( segid " " and resid 49 and name HN )) (( segid " " and resid 32 and name HB3 )) 3.000 3.000 3.000 peak 589 spectrum 1 weight .10000E+01 volume .10533E-02 ppm1 7.821 ppm2 2.161 CV ASSI { 590} (( segid " " and resid 22 and name HN )) (( segid " " and resid 22 and name HB3 )) 2.500 .800 .800 peak 590 spectrum 1 weight .10000E+01 volume .29194E-02 ppm1 7.979 ppm2 2.157 CV ASSI { 591} (( segid " " and resid 49 and name HN )) (( segid " " and resid 48 and name HB3 )) 3.100 1.200 1.200 peak 591 spectrum 1 weight .10000E+01 volume .83462E-03 ppm1 7.822 ppm2 1.915 CV ASSI { 594} (( segid " " and resid 47 and name HN )) (( segid " " and resid 6 and name HA )) 3.100 1.200 1.200 peak 594 spectrum 1 weight .10000E+01 volume .82369E-03 ppm1 9.026 ppm2 4.858 CV ASSI { 595} (( segid " " and resid 47 and name HN )) (( segid " " and resid 6 and name HB3 )) 2.600 .900 .900 peak 595 spectrum 1 weight .10000E+01 volume .24820E-02 ppm1 9.024 ppm2 2.973 CV ASSI { 596} (( segid " " and resid 49 and name HB3 )) (( segid " " and resid 48 and name HA )) 3.100 3.100 2.900 peak 596 spectrum 1 weight .10000E+01 volume .87107E-03 ppm1 3.802 ppm2 4.291 CV ASSI { 597} (( segid " " and resid 31 and name HA1 )) (( segid " " and resid 31 and name HA2 )) 2.100 .600 .600 peak 597 spectrum 1 weight .10000E+01 volume .89658E-02 ppm1 3.664 ppm2 4.291 CV ASSI { 598} (( segid " " and resid 48 and name HN )) (( segid " " and resid 47 and name HB2 )) 2.900 1.000 1.000 peak 598 spectrum 1 weight .10000E+01 volume .13522E-02 ppm1 7.976 ppm2 3.281 CV OR { 598} (( segid " " and resid 48 and name HN )) (( segid " " and resid 47 and name HB3 )) ASSI { 601} ( segid " " and resid 27 and name HD1%) (( segid " " and resid 23 and name HG2 )) 3.000 3.000 3.000 peak 601 spectrum 1 weight .10000E+01 volume .99132E-03 ppm1 0.745 ppm2 1.555 CV ASSI { 606} (( segid " " and resid 11 and name HD3 )) (( segid " " and resid 11 and name HB2 )) 2.500 .800 .800 peak 606 spectrum 1 weight .10000E+01 volume .31927E-02 ppm1 3.104 ppm2 1.694 CV OR { 606} (( segid " " and resid 11 and name HD2 )) (( segid " " and resid 11 and name HB2 )) ASSI { 607} (( segid " " and resid 11 and name HD3 )) (( segid " " and resid 11 and name HB3 )) 2.300 .700 .700 peak 607 spectrum 1 weight .10000E+01 volume .51025E-02 ppm1 3.108 ppm2 1.62 CV OR { 607} (( segid " " and resid 11 and name HD2 )) (( segid " " and resid 11 and name HB3 )) ASSI { 608} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 11 and name HB3 )) 2.600 2.600 3.400 peak 608 spectrum 1 weight .10000E+01 volume .28100E-02 ppm1 3.199 ppm2 1.613 CV ASSI { 610} (( segid " " and resid 40 and name HG2 )) (( segid " " and resid 40 and name HG3 )) 1.800 .400 .400 peak 610 spectrum 1 weight .10000E+01 volume .24893E-01 ppm1 2.53 ppm2 2.461 CV ASSI { 611} (( segid " " and resid 21 and name HB3 )) (( segid " " and resid 21 and name HG2 )) 1.800 .400 .400 peak 611 spectrum 1 weight .10000E+01 volume .27007E-01 ppm1 2.34 ppm2 2.234 CV OR { 611} (( segid " " and resid 21 and name HB3 )) (( segid " " and resid 21 and name HG3 )) ASSI { 612} (( segid " " and resid 22 and name HG3 )) (( segid " " and resid 22 and name HG2 )) 1.600 .300 .600 peak 612 spectrum 1 weight .10000E+01 volume .49567E-01 ppm1 2.374 ppm2 2.302 CV ASSI { 613} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 29 and name HG2 )) 1.900 1.900 4.100 peak 613 spectrum 1 weight .10000E+01 volume .14542E-01 ppm1 2.376 ppm2 1.959 CV ASSI { 614} (( segid " " and resid 40 and name HB3 )) (( segid " " and resid 40 and name HB2 )) 1.900 .400 .400 peak 614 spectrum 1 weight .10000E+01 volume .18369E-01 ppm1 2.207 ppm2 1.949 CV ASSI { 615} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HG3 )) 2.300 .700 .700 peak 615 spectrum 1 weight .10000E+01 volume .53576E-02 ppm1 2.28 ppm2 1.945 CV ASSI { 616} (( segid " " and resid 41 and name HB2 )) (( segid " " and resid 41 and name HB3 )) 2.200 .600 .600 peak 616 spectrum 1 weight .10000E+01 volume .73258E-02 ppm1 3.153 ppm2 2.654 CV ASSI { 617} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 33 and name HB2 )) 1.900 .500 .500 peak 617 spectrum 1 weight .10000E+01 volume .14433E-01 ppm1 3.23 ppm2 2.507 CV ASSI { 618} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 35 and name HB2 )) 2.000 .500 .500 peak 618 spectrum 1 weight .10000E+01 volume .13850E-01 ppm1 3.304 ppm2 2.46 CV ASSI { 619} (( segid " " and resid 37 and name HB3 )) (( segid " " and resid 37 and name HB2 )) 1.800 .400 .400 peak 619 spectrum 1 weight .10000E+01 volume .20519E-01 ppm1 2.861 ppm2 2.666 CV ASSI { 622} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HB3 )) 2.100 .500 .500 peak 622 spectrum 1 weight .10000E+01 volume .97675E-02 ppm1 2.623 ppm2 2.943 CV ASSI { 626} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HB2 )) 1.700 .400 .500 peak 626 spectrum 1 weight .10000E+01 volume .28866E-01 ppm1 2.967 ppm2 3.151 CV ASSI { 627} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 33 and name HB3 )) 2.200 2.200 3.800 peak 627 spectrum 1 weight .10000E+01 volume .65968E-02 ppm1 3.022 ppm2 3.25 CV ASSI { 629} (( segid " " and resid 40 and name HB3 )) (( segid " " and resid 40 and name HG2 )) 2.800 1.000 1.000 peak 629 spectrum 1 weight .10000E+01 volume .15745E-02 ppm1 2.194 ppm2 2.538 CV ASSI { 630} (( segid " " and resid 40 and name HB3 )) (( segid " " and resid 40 and name HG3 )) 2.600 .800 .800 peak 630 spectrum 1 weight .10000E+01 volume .25622E-02 ppm1 2.194 ppm2 2.452 CV ASSI { 631} (( segid " " and resid 21 and name HB2 )) (( segid " " and resid 21 and name HB3 )) 1.700 .400 .500 peak 631 spectrum 1 weight .10000E+01 volume .29485E-01 ppm1 2.22 ppm2 2.345 CV ASSI { 632} (( segid " " and resid 22 and name HB2 )) (( segid " " and resid 22 and name HG3 )) 2.300 .600 .600 peak 632 spectrum 1 weight .10000E+01 volume .56857E-02 ppm1 2.129 ppm2 2.379 CV ASSI { 634} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HB2 )) 1.800 .400 .400 peak 634 spectrum 1 weight .10000E+01 volume .21795E-01 ppm1 2.134 ppm2 2.299 CV ASSI { 636} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HG2 )) 1.700 1.700 4.300 peak 636 spectrum 1 weight .10000E+01 volume .35609E-01 ppm1 2.153 ppm2 2.258 CV OR { 636} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HG3 )) ASSI { 640} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 20 and name HB3 )) 1.900 1.900 4.100 peak 640 spectrum 1 weight .10000E+01 volume .15453E-01 ppm1 1.941 ppm2 2.107 CV ASSI { 641} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HB3 )) 1.900 .400 .400 peak 641 spectrum 1 weight .10000E+01 volume .18806E-01 ppm1 1.759 ppm2 2.035 CV ASSI { 642} (( segid " " and resid 30 and name HG3 )) (( segid " " and resid 30 and name HB3 )) 2.300 .600 .600 peak 642 spectrum 1 weight .10000E+01 volume .58314E-02 ppm1 1.587 ppm2 2.031 CV OR { 642} (( segid " " and resid 30 and name HG2 )) (( segid " " and resid 30 and name HB3 )) ASSI { 644} (( segid " " and resid 15 and name HG2 )) (( segid " " and resid 15 and name HB3 )) 2.400 .700 .700 peak 644 spectrum 1 weight .10000E+01 volume .36811E-02 ppm1 1.401 ppm2 1.879 CV OR { 644} (( segid " " and resid 15 and name HG3 )) (( segid " " and resid 15 and name HB3 )) ASSI { 645} (( segid " " and resid 23 and name HD2 )) (( segid " " and resid 23 and name HB2 )) 2.500 .800 .800 peak 645 spectrum 1 weight .10000E+01 volume .33677E-02 ppm1 1.442 ppm2 1.853 CV ASSI { 647} (( segid " " and resid 23 and name HG2 )) (( segid " " and resid 23 and name HB2 )) 2.500 .800 .800 peak 647 spectrum 1 weight .10000E+01 volume .31125E-02 ppm1 1.548 ppm2 1.84 CV ASSI { 648} (( segid " " and resid 4 and name HD2 )) (( segid " " and resid 4 and name HB2 )) 1.700 .400 .500 peak 648 spectrum 1 weight .10000E+01 volume .29886E-01 ppm1 1.685 ppm2 1.805 CV OR { 648} (( segid " " and resid 4 and name HD3 )) (( segid " " and resid 4 and name HB2 )) OR { 648} (( segid " " and resid 4 and name HD2 )) (( segid " " and resid 4 and name HB3 )) OR { 648} (( segid " " and resid 4 and name HD3 )) (( segid " " and resid 4 and name HB3 )) ASSI { 649} (( segid " " and resid 23 and name HG2 )) (( segid " " and resid 23 and name HB3 )) 2.700 .900 .900 peak 649 spectrum 1 weight .10000E+01 volume .19025E-02 ppm1 1.55 ppm2 1.924 CV ASSI { 650} (( segid " " and resid 12 and name HG2 )) (( segid " " and resid 12 and name HB2 )) 2.100 .600 .600 peak 650 spectrum 1 weight .10000E+01 volume .80182E-02 ppm1 0.513 ppm2 1.566 CV OR { 650} (( segid " " and resid 12 and name HG3 )) (( segid " " and resid 12 and name HB2 )) ASSI { 652} (( segid " " and resid 27 and name HG )) (( segid " " and resid 27 and name HB2 )) 2.200 2.200 3.800 peak 652 spectrum 1 weight .10000E+01 volume .71071E-02 ppm1 0.608 ppm2 1.366 CV ASSI { 653} (( segid " " and resid 27 and name HG )) (( segid " " and resid 27 and name HB2 )) 2.400 .700 .700 peak 653 spectrum 1 weight .10000E+01 volume .44829E-02 ppm1 0.604 ppm2 1.369 CV OR { 653} ( segid " " and resid 27 and name HD2%) (( segid " " and resid 27 and name HB2 )) ASSI { 654} ( segid " " and resid 27 and name HD1%) (( segid " " and resid 27 and name HB2 )) 2.400 .700 .700 peak 654 spectrum 1 weight .10000E+01 volume .45193E-02 ppm1 0.747 ppm2 1.367 CV ASSI { 656} (( segid " " and resid 11 and name HG3 )) (( segid " " and resid 11 and name HD2 )) 2.400 .700 .700 peak 656 spectrum 1 weight .10000E+01 volume .36410E-02 ppm1 1.522 ppm2 3.097 CV OR { 656} (( segid " " and resid 11 and name HG2 )) (( segid " " and resid 11 and name HD3 )) OR { 656} (( segid " " and resid 11 and name HG3 )) (( segid " " and resid 11 and name HD3 )) ASSI { 662} (( segid " " and resid 46 and name HB2 )) (( segid " " and resid 36 and name HB2 )) 2.900 1.000 1.000 peak 662 spectrum 1 weight .10000E+01 volume .13376E-02 ppm1 2.482 ppm2 3.743 CV ASSI { 664} (( segid " " and resid 46 and name HB3 )) (( segid " " and resid 36 and name HB3 )) 3.100 1.200 1.200 peak 664 spectrum 1 weight .10000E+01 volume .89294E-03 ppm1 2.626 ppm2 3.685 CV ASSI { 665} (( segid " " and resid 46 and name HB3 )) (( segid " " and resid 36 and name HB2 )) 3.200 1.300 1.300 peak 665 spectrum 1 weight .10000E+01 volume .68154E-03 ppm1 2.627 ppm2 3.745 CV ASSI { 667} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 22 and name HA )) 2.700 .900 .900 peak 667 spectrum 1 weight .10000E+01 volume .18879E-02 ppm1 1.876 ppm2 4.004 CV ASSI { 668} (( segid " " and resid 25 and name HD2 )) (( segid " " and resid 22 and name HA )) 3.000 1.100 1.100 peak 668 spectrum 1 weight .10000E+01 volume .10788E-02 ppm1 1.69 ppm2 4.001 CV OR { 668} (( segid " " and resid 25 and name HD3 )) (( segid " " and resid 22 and name HA )) ASSI { 669} (( segid " " and resid 25 and name HD2 )) (( segid " " and resid 34 and name HA )) 3.000 1.100 1.100 peak 669 spectrum 1 weight .10000E+01 volume .10788E-02 ppm1 1.688 ppm2 4.613 CV OR { 669} (( segid " " and resid 25 and name HD3 )) (( segid " " and resid 34 and name HA )) ASSI { 671} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 20 and name HA )) 2.800 1.000 1.000 peak 671 spectrum 1 weight .10000E+01 volume .17713E-02 ppm1 1.841 ppm2 4.128 CV ASSI { 672} (( segid " " and resid 13 and name HG )) (( segid " " and resid 20 and name HA )) 3.100 3.100 2.900 peak 672 spectrum 1 weight .10000E+01 volume .83462E-03 ppm1 1.745 ppm2 4.133 CV ASSI { 673} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 17 and name HN )) 2.600 .800 .800 peak 673 spectrum 1 weight .10000E+01 volume .28136E-02 ppm1 1.943 ppm2 6.656 CV ASSI { 674} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 17 and name HN )) 2.800 1.000 1.000 peak 674 spectrum 1 weight .10000E+01 volume .15344E-02 ppm1 2.101 ppm2 6.656 CV ASSI { 683} (( segid " " and resid 8 and name HD2 )) (( segid " " and resid 8 and name HB2 )) 2.600 .800 .800 peak 683 spectrum 1 weight .10000E+01 volume .26861E-02 ppm1 2.78 ppm2 1.292 CV OR { 683} (( segid " " and resid 8 and name HD2 )) (( segid " " and resid 8 and name HB3 )) ASSI { 684} (( segid " " and resid 12 and name HE2 )) (( segid " " and resid 12 and name HD3 )) 2.800 .900 .900 peak 684 spectrum 1 weight .10000E+01 volume .17969E-02 ppm1 2.954 ppm2 1.335 CV OR { 684} (( segid " " and resid 12 and name HE3 )) (( segid " " and resid 12 and name HD2 )) OR { 684} (( segid " " and resid 12 and name HE2 )) (( segid " " and resid 12 and name HD2 )) OR { 684} (( segid " " and resid 12 and name HE3 )) (( segid " " and resid 12 and name HD3 )) ASSI { 688} (( segid " " and resid 48 and name HB3 )) (( segid " " and resid 48 and name HB2 )) 1.900 .400 .400 peak 688 spectrum 1 weight .10000E+01 volume .18296E-01 ppm1 1.912 ppm2 1.803 CV ASSI { 690} (( segid " " and resid 23 and name HD2 )) (( segid " " and resid 23 and name HG2 )) 1.900 .400 .400 peak 690 spectrum 1 weight .10000E+01 volume .18004E-01 ppm1 1.41 ppm2 1.548 CV OR { 690} (( segid " " and resid 23 and name HD3 )) (( segid " " and resid 23 and name HG2 )) ASSI { 692} (( segid " " and resid 12 and name HD2 )) (( segid " " and resid 12 and name HG3 )) 2.600 .800 .800 peak 692 spectrum 1 weight .10000E+01 volume .26752E-02 ppm1 1.324 ppm2 0.523 CV OR { 692} (( segid " " and resid 12 and name HD3 )) (( segid " " and resid 12 and name HG2 )) OR { 692} (( segid " " and resid 12 and name HD2 )) (( segid " " and resid 12 and name HG2 )) ASSI { 695} (( segid " " and resid 24 and name HN )) (( segid " " and resid 23 and name HA )) 2.700 .900 .900 peak 695 spectrum 1 weight .10000E+01 volume .19098E-02 ppm1 7.871 ppm2 4.001 CV ASSI { 696} (( segid " " and resid 19 and name HN )) (( segid " " and resid 18 and name HA )) 2.000 2.000 4.000 peak 696 spectrum 1 weight .10000E+01 volume .11335E-01 ppm1 7.765 ppm2 4.633 CV ASSI { 697} (( segid " " and resid 13 and name HN )) (( segid " " and resid 20 and name HA )) 3.200 1.200 1.200 peak 697 spectrum 1 weight .10000E+01 volume .79453E-03 ppm1 8.226 ppm2 4.131 CV ASSI { 698} (( segid " " and resid 14 and name HN )) (( segid " " and resid 13 and name HB3 )) 2.700 .900 .900 peak 698 spectrum 1 weight .10000E+01 volume .21102E-02 ppm1 8.184 ppm2 1.606 CV ASSI { 702} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 29 and name HB3 )) 2.400 .700 .700 peak 702 spectrum 1 weight .10000E+01 volume .38998E-02 ppm1 2.03 ppm2 2.384 CV ASSI { 703} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 40 and name HG2 )) 2.600 .900 .900 peak 703 spectrum 1 weight .10000E+01 volume .24711E-02 ppm1 1.944 ppm2 2.538 CV ASSI { 707} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 43 and name HE1 )) 2.600 2.600 3.400 peak 707 spectrum 1 weight .10000E+01 volume .24601E-02 ppm1 3.018 ppm2 10.045 CV ASSI { 712} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 11 and name HN )) 3.200 1.200 1.200 peak 712 spectrum 1 weight .10000E+01 volume .79818E-03 ppm1 3.169 ppm2 8.438 CV ASSI { 714} ( segid " " and resid 42 and name HG2%) (( segid " " and resid 43 and name HN )) 2.800 1.000 1.000 peak 714 spectrum 1 weight .10000E+01 volume .16802E-02 ppm1 1.068 ppm2 9.131 CV ASSI { 716} ( segid " " and resid 42 and name HG2%) (( segid " " and resid 40 and name HB2 )) 2.900 2.900 3.100 peak 716 spectrum 1 weight .10000E+01 volume .12100E-02 ppm1 1.067 ppm2 1.95 CV ASSI { 717} ( segid " " and resid 42 and name HG2%) (( segid " " and resid 40 and name HB3 )) 3.100 3.100 2.900 peak 717 spectrum 1 weight .10000E+01 volume .86743E-03 ppm1 1.071 ppm2 2.203 CV ASSI { 722} (( segid " " and resid 15 and name HG3 )) (( segid " " and resid 15 and name HE3 )) 2.900 1.100 1.100 peak 722 spectrum 1 weight .10000E+01 volume .12136E-02 ppm1 1.409 ppm2 2.99 CV OR { 722} (( segid " " and resid 15 and name HG2 )) (( segid " " and resid 15 and name HE3 )) ASSI { 724} (( segid " " and resid 12 and name HD3 )) (( segid " " and resid 12 and name HB2 )) 2.300 .700 .700 peak 724 spectrum 1 weight .10000E+01 volume .54669E-02 ppm1 1.316 ppm2 1.567 CV OR { 724} (( segid " " and resid 12 and name HD2 )) (( segid " " and resid 12 and name HB2 )) ASSI { 725} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 30 and name HA )) 2.900 2.900 3.100 peak 725 spectrum 1 weight .10000E+01 volume .12829E-02 ppm1 3.234 ppm2 4.454 CV ASSI { 728} (( segid " " and resid 44 and name HB3 )) (( segid " " and resid 11 and name HG3 )) 3.100 3.100 2.900 peak 728 spectrum 1 weight .10000E+01 volume .80911E-03 ppm1 3.711 ppm2 1.531 CV OR { 728} (( segid " " and resid 44 and name HB2 )) (( segid " " and resid 11 and name HG3 )) OR { 728} (( segid " " and resid 44 and name HB3 )) (( segid " " and resid 11 and name HG2 )) ASSI { 729} (( segid " " and resid 50 and name HN )) (( segid " " and resid 50 and name HB2 )) 3.000 1.100 1.100 peak 729 spectrum 1 weight .10000E+01 volume .10132E-02 ppm1 8.178 ppm2 3.036 CV ASSI { 732} (( segid " " and resid 50 and name HN )) (( segid " " and resid 49 and name HB2 )) 3.200 1.300 1.300 peak 732 spectrum 1 weight .10000E+01 volume .77630E-03 ppm1 8.175 ppm2 3.657 CV ASSI { 733} (( segid " " and resid 50 and name HN )) (( segid " " and resid 49 and name HB3 )) 3.100 3.100 2.900 peak 733 spectrum 1 weight .10000E+01 volume .84556E-03 ppm1 8.174 ppm2 3.814 CV ASSI { 734} (( segid " " and resid 50 and name HN )) (( segid " " and resid 49 and name HA )) 2.100 .600 .600 peak 734 spectrum 1 weight .10000E+01 volume .80911E-02 ppm1 8.178 ppm2 4.574 CV ASSI { 735} (( segid " " and resid 50 and name HN )) (( segid " " and resid 50 and name HA )) 2.700 .900 .900 peak 735 spectrum 1 weight .10000E+01 volume .21139E-02 ppm1 8.181 ppm2 4.325 CV ASSI { 738} (( segid " " and resid 6 and name HN )) (( segid " " and resid 4 and name HD2 )) 3.000 1.100 1.100 peak 738 spectrum 1 weight .10000E+01 volume .11845E-02 ppm1 8.625 ppm2 1.694 CV OR { 738} (( segid " " and resid 6 and name HN )) (( segid " " and resid 4 and name HD3 )) ASSI { 739} (( segid " " and resid 4 and name HN )) (( segid " " and resid 4 and name HD2 )) 2.500 .800 .800 peak 739 spectrum 1 weight .10000E+01 volume .28866E-02 ppm1 8.051 ppm2 1.695 CV OR { 739} (( segid " " and resid 4 and name HN )) (( segid " " and resid 4 and name HD3 )) ASSI { 740} (( segid " " and resid 4 and name HN )) (( segid " " and resid 4 and name HG3 )) 3.200 1.300 1.300 peak 740 spectrum 1 weight .10000E+01 volume .71799E-03 ppm1 8.048 ppm2 1.515 CV OR { 740} (( segid " " and resid 4 and name HN )) (( segid " " and resid 4 and name HG2 )) ASSI { 741} (( segid " " and resid 4 and name HN )) (( segid " " and resid 4 and name HB2 )) 2.700 .900 .900 peak 741 spectrum 1 weight .10000E+01 volume .18733E-02 ppm1 8.05 ppm2 1.811 CV OR { 741} (( segid " " and resid 4 and name HN )) (( segid " " and resid 4 and name HB3 )) ASSI { 742} (( segid " " and resid 16 and name HN )) (( segid " " and resid 16 and name HB3 )) 3.300 1.300 1.300 peak 742 spectrum 1 weight .10000E+01 volume .65968E-03 ppm1 8.111 ppm2 3.031 CV ASSI { 743} (( segid " " and resid 16 and name HN )) (( segid " " and resid 16 and name HB2 )) 3.300 1.300 1.300 peak 743 spectrum 1 weight .10000E+01 volume .63417E-03 ppm1 8.108 ppm2 2.857 CV ASSI { 744} (( segid " " and resid 23 and name HN )) (( segid " " and resid 19 and name HA )) 2.900 1.000 1.000 peak 744 spectrum 1 weight .10000E+01 volume .13558E-02 ppm1 8.108 ppm2 4.15 CV ASSI { 749} (( segid " " and resid 44 and name HB3 )) (( segid " " and resid 10 and name HA )) 2.800 1.000 1.000 peak 749 spectrum 1 weight .10000E+01 volume .14761E-02 ppm1 3.714 ppm2 4.684 CV OR { 749} (( segid " " and resid 44 and name HB2 )) (( segid " " and resid 10 and name HA )) ASSI { 751} (( segid " " and resid 30 and name HG3 )) (( segid " " and resid 4 and name HG2 )) 2.100 .500 .500 peak 751 spectrum 1 weight .10000E+01 volume .99861E-02 ppm1 1.611 ppm2 1.516 CV OR { 751} (( segid " " and resid 30 and name HG3 )) (( segid " " and resid 4 and name HG3 )) OR { 751} (( segid " " and resid 30 and name HG2 )) (( segid " " and resid 4 and name HG2 )) ASSI { 753} (( segid " " and resid 15 and name HG3 )) (( segid " " and resid 15 and name HB2 )) 2.400 .700 .700 peak 753 spectrum 1 weight .10000E+01 volume .42643E-02 ppm1 1.397 ppm2 1.684 CV OR { 753} (( segid " " and resid 15 and name HG2 )) (( segid " " and resid 15 and name HB2 )) ASSI { 755} (( segid " " and resid 11 and name HD2 )) (( segid " " and resid 23 and name HD3 )) 2.600 2.600 3.400 peak 755 spectrum 1 weight .10000E+01 volume .24091E-02 ppm1 3.096 ppm2 1.402 CV OR { 755} (( segid " " and resid 11 and name HD3 )) (( segid " " and resid 23 and name HD3 )) ASSI { 756} (( segid " " and resid 8 and name HD2 )) (( segid " " and resid 23 and name HG3 )) 3.100 1.200 1.200 peak 756 spectrum 1 weight .10000E+01 volume .94031E-03 ppm1 2.781 ppm2 1.607 CV ASSI { 757} (( segid " " and resid 8 and name HD3 )) (( segid " " and resid 23 and name HG3 )) 3.100 1.200 1.200 peak 757 spectrum 1 weight .10000E+01 volume .90022E-03 ppm1 2.73 ppm2 1.604 CV ASSI { 760} (( segid " " and resid 7 and name HN )) ( segid " " and resid 7 and name HG2%) 3.000 1.100 1.100 peak 760 spectrum 1 weight .10000E+01 volume .11372E-02 ppm1 8.286 ppm2 1.103 CV ASSI { 761} ( segid " " and resid 7 and name HG2%) (( segid " " and resid 10 and name HA )) 2.900 1.000 1.000 peak 761 spectrum 1 weight .10000E+01 volume .13339E-02 ppm1 1.104 ppm2 4.674 CV
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