NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
12289 | 1srk | 6216 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | ambi |
ASSI { 2} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HN )) 2.700 0.900 0.900 peak 2 spectrum 1 weight 0.10000E+01 volume 0.27896E-02 ppm1 4.521 ppm2 9.431 CV 1 ASSI { 3} (( segid " " and resid 18 and name HA )) ( segid " " and resid 18 and name HG2%) 2.900 1.000 1.000 peak 3 spectrum 1 weight 0.10000E+01 volume 0.27399E-02 ppm1 4.520 ppm2 1.436 CV 1 ASSI { 4} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HN )) 2.800 1.000 1.000 peak 4 spectrum 1 weight 0.10000E+01 volume 0.23004E-02 ppm1 4.361 ppm2 9.402 CV 1 ASSI { 5} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 10 and name HN )) 2.500 0.800 0.800 peak 5 spectrum 1 weight 0.10000E+01 volume 0.35231E-02 ppm1 3.425 ppm2 9.404 CV 1 ASSI { 6} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 10 and name HN )) 2.400 0.700 0.700 peak 6 spectrum 1 weight 0.10000E+01 volume 0.39780E-02 ppm1 3.041 ppm2 9.405 CV 1 ASSI { 7} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HB2 )) 2.600 0.800 0.800 peak 7 spectrum 1 weight 0.10000E+01 volume 0.23104E-02 ppm1 4.352 ppm2 3.424 CV 1 ASSI { 8} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HB3 )) 2.700 0.900 0.900 peak 8 spectrum 1 weight 0.10000E+01 volume 0.49117E-02 ppm1 4.352 ppm2 3.042 CV 1 ASSI { 9} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 10 and name HB3 )) 1.700 0.400 0.500 peak 9 spectrum 1 weight 0.10000E+01 volume 0.10159E-01 ppm1 3.423 ppm2 3.043 CV 1 ASSI { 10} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HN )) 2.600 0.800 0.800 peak 10 spectrum 1 weight 0.10000E+01 volume 0.44177E-02 ppm1 4.209 ppm2 9.068 CV 1 ASSI { 11} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HN )) 3.100 1.200 1.200 peak 11 spectrum 1 weight 0.10000E+01 volume 0.13014E-02 ppm1 4.778 ppm2 9.063 CV 1 ASSI { 12} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 17 and name HN )) 2.900 1.000 1.000 peak 12 spectrum 1 weight 0.10000E+01 volume 0.13358E-02 ppm1 3.383 ppm2 9.060 CV 1 ASSI { 13} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 17 and name HN )) 3.300 1.400 1.400 peak 13 spectrum 1 weight 0.10000E+01 volume 0.28386E-02 ppm1 2.852 ppm2 9.061 CV 1 ASSI { 14} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HB2 )) 2.900 1.100 1.100 peak 14 spectrum 1 weight 0.10000E+01 volume 0.31959E-02 ppm1 4.771 ppm2 3.372 CV 1 ASSI { 15} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HB3 )) 2.500 0.800 0.800 peak 15 spectrum 1 weight 0.10000E+01 volume 0.31056E-02 ppm1 4.770 ppm2 2.842 CV 1 ASSI { 17} (( segid " " and resid 2 and name HA )) (( segid " " and resid 2 and name HN )) 6.000 4.500 0.000 peak 17 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.553 ppm2 8.851 CV 1 ASSI { 18} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HN )) 2.800 1.000 1.000 peak 18 spectrum 1 weight 0.10000E+01 volume 0.23475E-02 ppm1 3.869 ppm2 8.834 CV 1 ASSI { 19} (( segid " " and resid 12 and name HB )) (( segid " " and resid 12 and name HN )) 2.100 0.600 0.600 peak 19 spectrum 1 weight 0.10000E+01 volume 0.95995E-02 ppm1 1.158 ppm2 8.833 CV 1 ASSI { 20} ( segid " " and resid 12 and name HG2%) (( segid " " and resid 12 and name HN )) 3.500 1.500 1.500 peak 20 spectrum 1 weight 0.10000E+01 volume 0.40476E-02 ppm1 0.285 ppm2 8.834 CV 1 ASSI { 21} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HN )) 4.300 2.300 1.700 peak 21 spectrum 1 weight 0.10000E+01 volume 0.22224E-03 ppm1 4.499 ppm2 8.717 CV 1 ASSI { 22} (( segid " " and resid 3 and name HB2 )) (( segid " " and resid 3 and name HN )) 3.900 1.900 1.900 peak 22 spectrum 1 weight 0.10000E+01 volume 0.85579E-03 ppm1 3.908 ppm2 8.716 CV 1 ASSI { 23} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HB2 )) 3.300 1.300 1.300 peak 23 spectrum 1 weight 0.10000E+01 volume 0.13111E-02 ppm1 4.497 ppm2 3.914 CV 1 ASSI { 24} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HN )) 2.800 1.000 1.000 peak 24 spectrum 1 weight 0.10000E+01 volume 0.18667E-02 ppm1 4.617 ppm2 8.645 CV 1 ASSI { 25} (( segid " " and resid 9 and name HB )) (( segid " " and resid 9 and name HN )) 2.200 0.600 0.600 peak 25 spectrum 1 weight 0.10000E+01 volume 0.11070E-01 ppm1 1.856 ppm2 8.645 CV 1 ASSI { 26} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 9 and name HN )) 2.500 0.800 0.800 peak 26 spectrum 1 weight 0.10000E+01 volume 0.69488E-02 ppm1 0.816 ppm2 8.643 CV 1 ASSI { 27} ( segid " " and resid 9 and name HG2%) (( segid " " and resid 9 and name HN )) 4.200 2.200 1.800 peak 27 spectrum 1 weight 0.10000E+01 volume 0.13423E-02 ppm1 0.757 ppm2 8.645 CV 1 ASSI { 28} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HN )) 2.600 0.800 0.800 peak 28 spectrum 1 weight 0.10000E+01 volume 0.56602E-02 ppm1 4.676 ppm2 8.587 CV 1 ASSI { 29} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 32 and name HN )) 2.400 0.700 0.700 peak 29 spectrum 1 weight 0.10000E+01 volume 0.10371E-01 ppm1 2.716 ppm2 8.587 CV 1 OR { 29} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HN )) ASSI { 30} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HB2 )) 2.700 0.900 0.900 peak 30 spectrum 1 weight 0.10000E+01 volume 0.42094E-02 ppm1 4.676 ppm2 2.716 CV 1 OR { 30} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HB3 )) ASSI { 31} (( segid " " and resid 4 and name HA1 )) (( segid " " and resid 4 and name HN )) 2.600 0.800 0.800 peak 31 spectrum 1 weight 0.10000E+01 volume 0.33305E-02 ppm1 3.932 ppm2 8.573 CV 1 OR { 31} (( segid " " and resid 4 and name HA2 )) (( segid " " and resid 4 and name HN )) ASSI { 34} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HN )) 2.500 0.800 0.800 peak 34 spectrum 1 weight 0.10000E+01 volume 0.62351E-02 ppm1 4.058 ppm2 8.558 CV 1 ASSI { 37} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HN )) 2.400 0.700 0.700 peak 37 spectrum 1 weight 0.10000E+01 volume 0.77012E-02 ppm1 4.054 ppm2 8.447 CV 1 ASSI { 38} ( segid " " and resid 24 and name HB% ) (( segid " " and resid 24 and name HN )) 2.400 0.700 0.700 peak 38 spectrum 1 weight 0.10000E+01 volume 0.71458E-02 ppm1 1.392 ppm2 8.449 CV 1 ASSI { 39} (( segid " " and resid 24 and name HA )) ( segid " " and resid 24 and name HB% ) 2.000 0.500 0.500 peak 39 spectrum 1 weight 0.10000E+01 volume 0.19932E-01 ppm1 4.055 ppm2 1.394 CV 1 ASSI { 40} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HN )) 2.700 0.900 0.900 peak 40 spectrum 1 weight 0.10000E+01 volume 0.31924E-02 ppm1 4.532 ppm2 8.438 CV 1 ASSI { 42} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HN )) 3.400 1.400 1.400 peak 42 spectrum 1 weight 0.10000E+01 volume 0.98735E-03 ppm1 1.468 ppm2 8.438 CV 1 ASSI { 43} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 6 and name HN )) 4.100 2.100 1.900 peak 43 spectrum 1 weight 0.10000E+01 volume 0.92138E-03 ppm1 1.333 ppm2 8.439 CV 1 ASSI { 44} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 6 and name HE )) 2.600 0.800 0.800 peak 44 spectrum 1 weight 0.10000E+01 volume 0.42868E-02 ppm1 2.984 ppm2 7.092 CV 1 OR { 44} (( segid " " and resid 6 and name HD3 )) (( segid " " and resid 6 and name HE )) ASSI { 47} (( segid " " and resid 34 and name HA )) (( segid " " and resid 34 and name HN )) 2.800 1.000 1.000 peak 47 spectrum 1 weight 0.10000E+01 volume 0.29061E-02 ppm1 4.438 ppm2 8.414 CV 1 ASSI { 48} (( segid " " and resid 34 and name HG )) (( segid " " and resid 34 and name HN )) 2.700 0.900 0.900 peak 48 spectrum 1 weight 0.10000E+01 volume 0.35135E-02 ppm1 1.715 ppm2 8.414 CV 1 ASSI { 49} (( segid " " and resid 34 and name HB2 )) (( segid " " and resid 34 and name HN )) 3.000 1.100 1.100 peak 49 spectrum 1 weight 0.10000E+01 volume 0.21950E-02 ppm1 1.656 ppm2 8.415 CV 1 OR { 49} (( segid " " and resid 34 and name HB3 )) (( segid " " and resid 34 and name HN )) ASSI { 50} ( segid " " and resid 34 and name HD1%) (( segid " " and resid 34 and name HN )) 5.500 3.800 0.500 peak 50 spectrum 1 weight 0.10000E+01 volume 0.93373E-04 ppm1 0.930 ppm2 8.414 CV 1 ASSI { 51} ( segid " " and resid 34 and name HD2%) (( segid " " and resid 34 and name HN )) 5.100 3.200 0.900 peak 51 spectrum 1 weight 0.10000E+01 volume 0.29131E-03 ppm1 0.870 ppm2 8.414 CV 1 ASSI { 52} (( segid " " and resid 13 and name HA )) (( segid " " and resid 13 and name HN )) 2.700 0.900 0.900 peak 52 spectrum 1 weight 0.10000E+01 volume 0.28001E-02 ppm1 5.131 ppm2 8.395 CV 1 ASSI { 53} (( segid " " and resid 13 and name HB2 )) (( segid " " and resid 13 and name HN )) 3.500 1.600 1.600 peak 53 spectrum 1 weight 0.10000E+01 volume 0.17726E-02 ppm1 3.517 ppm2 8.393 CV 1 ASSI { 54} (( segid " " and resid 13 and name HB3 )) (( segid " " and resid 13 and name HN )) 2.700 0.900 0.900 peak 54 spectrum 1 weight 0.10000E+01 volume 0.18019E-02 ppm1 2.836 ppm2 8.395 CV 1 ASSI { 55} (( segid " " and resid 13 and name HA )) (( segid " " and resid 13 and name HB2 )) 2.600 0.800 0.800 peak 55 spectrum 1 weight 0.10000E+01 volume 0.38391E-02 ppm1 5.131 ppm2 3.519 CV 1 ASSI { 56} (( segid " " and resid 13 and name HA )) (( segid " " and resid 13 and name HB3 )) 2.200 0.600 0.600 peak 56 spectrum 1 weight 0.10000E+01 volume 0.95108E-02 ppm1 5.131 ppm2 2.839 CV 1 ASSI { 57} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HN )) 2.300 0.600 0.600 peak 57 spectrum 1 weight 0.10000E+01 volume 0.34776E-02 ppm1 3.505 ppm2 8.317 CV 1 ASSI { 58} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HN )) 3.300 1.400 1.400 peak 58 spectrum 1 weight 0.10000E+01 volume 0.26368E-02 ppm1 3.407 ppm2 8.317 CV 1 ASSI { 59} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HN )) 2.800 1.000 1.000 peak 59 spectrum 1 weight 0.10000E+01 volume 0.29659E-02 ppm1 4.206 ppm2 8.315 CV 1 ASSI { 60} (( segid " " and resid 5 and name HB2 )) (( segid " " and resid 5 and name HN )) 2.400 2.400 3.600 peak 60 spectrum 1 weight 0.10000E+01 volume 0.88319E-02 ppm1 1.737 ppm2 8.314 CV 1 ASSI { 61} (( segid " " and resid 5 and name HB3 )) (( segid " " and resid 5 and name HN )) 4.300 2.300 1.700 peak 61 spectrum 1 weight 0.10000E+01 volume 0.24578E-03 ppm1 1.665 ppm2 8.314 CV 1 ASSI { 62} (( segid " " and resid 5 and name HD2 )) (( segid " " and resid 5 and name HN )) 3.400 1.400 1.400 peak 62 spectrum 1 weight 0.10000E+01 volume 0.26391E-02 ppm1 1.446 ppm2 8.314 CV 1 OR { 62} (( segid " " and resid 5 and name HD3 )) (( segid " " and resid 5 and name HN )) ASSI { 63} (( segid " " and resid 5 and name HG2 )) (( segid " " and resid 5 and name HN )) 3.500 1.500 1.500 peak 63 spectrum 1 weight 0.10000E+01 volume 0.18324E-02 ppm1 1.360 ppm2 8.314 CV 1 OR { 63} (( segid " " and resid 5 and name HG3 )) (( segid " " and resid 5 and name HN )) ASSI { 64} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HN )) 2.000 2.000 4.000 peak 64 spectrum 1 weight 0.10000E+01 volume 0.13300E-01 ppm1 4.230 ppm2 8.267 CV 1 ASSI { 65} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 14 and name HN )) 3.000 1.100 1.100 peak 65 spectrum 1 weight 0.10000E+01 volume 0.12517E-02 ppm1 2.225 ppm2 8.267 CV 1 ASSI { 66} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 14 and name HN )) 3.600 1.600 1.600 peak 66 spectrum 1 weight 0.10000E+01 volume 0.17860E-02 ppm1 1.621 ppm2 8.267 CV 1 ASSI { 67} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HN )) 3.000 1.100 1.100 peak 67 spectrum 1 weight 0.10000E+01 volume 0.15214E-02 ppm1 5.116 ppm2 8.236 CV 1 ASSI { 68} ( segid " " and resid 16 and name HB% ) (( segid " " and resid 16 and name HN )) 2.400 0.700 0.700 peak 68 spectrum 1 weight 0.10000E+01 volume 0.74120E-02 ppm1 1.271 ppm2 8.236 CV 1 ASSI { 69} (( segid " " and resid 16 and name HA )) ( segid " " and resid 16 and name HB% ) 2.100 0.500 0.500 peak 69 spectrum 1 weight 0.10000E+01 volume 0.11382E-01 ppm1 5.112 ppm2 1.269 CV 1 ASSI { 70} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HN )) 2.700 0.900 0.900 peak 70 spectrum 1 weight 0.10000E+01 volume 0.39702E-02 ppm1 4.344 ppm2 8.098 CV 1 ASSI { 71} (( segid " " and resid 33 and name HB )) (( segid " " and resid 33 and name HN )) 3.000 1.200 1.200 peak 71 spectrum 1 weight 0.10000E+01 volume 0.26581E-02 ppm1 4.260 ppm2 8.097 CV 1 ASSI { 72} ( segid " " and resid 33 and name HG2%) (( segid " " and resid 33 and name HN )) 2.900 1.000 1.000 peak 72 spectrum 1 weight 0.10000E+01 volume 0.31975E-02 ppm1 1.225 ppm2 8.097 CV 1 ASSI { 73} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HN )) 2.500 0.800 0.800 peak 73 spectrum 1 weight 0.10000E+01 volume 0.47456E-02 ppm1 4.418 ppm2 8.062 CV 1 ASSI { 74} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 22 and name HN )) 3.300 1.400 1.400 peak 74 spectrum 1 weight 0.10000E+01 volume 0.20882E-02 ppm1 2.884 ppm2 8.061 CV 1 ASSI { 75} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HB3 )) 2.600 0.800 0.800 peak 75 spectrum 1 weight 0.10000E+01 volume 0.23903E-02 ppm1 4.415 ppm2 2.885 CV 1 ASSI { 76} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HN )) 3.200 1.300 1.300 peak 76 spectrum 1 weight 0.10000E+01 volume 0.16390E-02 ppm1 4.264 ppm2 8.023 CV 1 ASSI { 77} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 35 and name HN )) 3.800 1.800 1.800 peak 77 spectrum 1 weight 0.10000E+01 volume 0.72693E-03 ppm1 3.843 ppm2 8.024 CV 1 OR { 77} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 35 and name HN )) ASSI { 78} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HB3 )) 3.300 1.400 1.400 peak 78 spectrum 1 weight 0.10000E+01 volume 0.14307E-02 ppm1 4.256 ppm2 3.836 CV 1 OR { 78} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HB2 )) ASSI { 79} (( segid " " and resid 31 and name HA )) (( segid " " and resid 31 and name HN )) 3.800 1.800 1.800 peak 79 spectrum 1 weight 0.10000E+01 volume 0.52823E-03 ppm1 4.319 ppm2 7.979 CV 1 ASSI { 80} ( segid " " and resid 31 and name HG2%) (( segid " " and resid 31 and name HN )) 2.900 1.100 1.100 peak 80 spectrum 1 weight 0.10000E+01 volume 0.27410E-02 ppm1 1.227 ppm2 7.980 CV 1 ASSI { 81} (( segid " " and resid 31 and name HA )) ( segid " " and resid 31 and name HG2%) 2.900 1.100 1.100 peak 81 spectrum 1 weight 0.10000E+01 volume 0.38268E-02 ppm1 4.302 ppm2 1.224 CV 1 ASSI { 82} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HN )) 2.700 0.900 0.900 peak 82 spectrum 1 weight 0.10000E+01 volume 0.33375E-02 ppm1 4.662 ppm2 7.900 CV 1 ASSI { 83} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 8 and name HN )) 2.500 0.800 0.800 peak 83 spectrum 1 weight 0.10000E+01 volume 0.32117E-02 ppm1 3.021 ppm2 7.899 CV 1 ASSI { 84} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 8 and name HN )) 3.300 1.400 1.400 peak 84 spectrum 1 weight 0.10000E+01 volume 0.38699E-02 ppm1 2.743 ppm2 7.899 CV 1 ASSI { 85} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HB2 )) 2.900 1.000 1.000 peak 85 spectrum 1 weight 0.10000E+01 volume 0.42020E-02 ppm1 4.663 ppm2 3.020 CV 1 ASSI { 86} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HB3 )) 2.800 1.000 1.000 peak 86 spectrum 1 weight 0.10000E+01 volume 0.17305E-02 ppm1 4.661 ppm2 2.727 CV 1 ASSI { 87} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HN )) 2.600 0.800 0.800 peak 87 spectrum 1 weight 0.10000E+01 volume 0.48848E-02 ppm1 3.970 ppm2 7.840 CV 1 ASSI { 89} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 25 and name HN )) 2.400 0.700 0.700 peak 89 spectrum 1 weight 0.10000E+01 volume 0.42981E-02 ppm1 1.770 ppm2 7.840 CV 1 ASSI { 90} (( segid " " and resid 25 and name HG2 )) (( segid " " and resid 25 and name HN )) 2.600 0.900 0.900 peak 90 spectrum 1 weight 0.10000E+01 volume 0.18729E-02 ppm1 1.688 ppm2 7.840 CV 1 ASSI { 91} (( segid " " and resid 25 and name HG3 )) (( segid " " and resid 25 and name HN )) 3.700 1.700 1.700 peak 91 spectrum 1 weight 0.10000E+01 volume 0.11135E-02 ppm1 1.563 ppm2 7.842 CV 1 ASSI { 94} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HE )) 5.500 3.800 0.500 peak 94 spectrum 1 weight 0.10000E+01 volume 0.24925E-03 ppm1 1.836 ppm2 7.289 CV 1 ASSI { 95} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 25 and name HE )) 5.000 3.100 1.000 peak 95 spectrum 1 weight 0.10000E+01 volume 0.49504E-03 ppm1 1.767 ppm2 7.289 CV 1 ASSI { 96} (( segid " " and resid 25 and name HG2 )) (( segid " " and resid 25 and name HE )) 3.900 1.900 1.900 peak 96 spectrum 1 weight 0.10000E+01 volume 0.27202E-03 ppm1 1.683 ppm2 7.290 CV 1 ASSI { 97} (( segid " " and resid 25 and name HG3 )) (( segid " " and resid 25 and name HE )) 3.900 1.900 1.900 peak 97 spectrum 1 weight 0.10000E+01 volume 0.29285E-03 ppm1 1.561 ppm2 7.289 CV 1 ASSI { 99} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HN )) 3.300 1.400 1.400 peak 99 spectrum 1 weight 0.10000E+01 volume 0.10271E-02 ppm1 4.155 ppm2 7.275 CV 1 ASSI { 109} (( segid " " and resid 28 and name HG3 )) (( segid " " and resid 28 and name HN )) 3.500 1.500 1.500 peak 109 spectrum 1 weight 0.10000E+01 volume 0.27453E-02 ppm1 1.477 ppm2 7.036 CV 1 ASSI { 111} (( segid " " and resid 28 and name HG2 )) (( segid " " and resid 28 and name HN )) 2.300 0.700 0.700 peak 111 spectrum 1 weight 0.10000E+01 volume 0.38738E-02 ppm1 1.578 ppm2 7.036 CV 1 ASSI { 112} (( segid " " and resid 28 and name HE2 )) ( segid " " and resid 28 and name HZ% ) 4.500 4.500 1.500 peak 112 spectrum 1 weight 0.10000E+01 volume 0.16051E-03 ppm1 2.986 ppm2 7.666 CV 1 OR { 112} (( segid " " and resid 28 and name HE3 )) ( segid " " and resid 28 and name HZ% ) ASSI { 113} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HN )) 2.500 0.800 0.800 peak 113 spectrum 1 weight 0.10000E+01 volume 0.61425E-02 ppm1 4.090 ppm2 7.036 CV 1 ASSI { 114} (( segid " " and resid 28 and name HB3 )) ( segid " " and resid 28 and name HZ% ) 6.000 4.500 0.000 peak 114 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.770 ppm2 7.664 CV 1 ASSI { 116} (( segid " " and resid 28 and name HG3 )) ( segid " " and resid 28 and name HZ% ) 6.000 4.500 0.000 peak 116 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.470 ppm2 7.664 CV 1 ASSI { 117} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 23 and name HN )) 2.600 0.800 0.800 peak 117 spectrum 1 weight 0.10000E+01 volume 0.36438E-02 ppm1 3.124 ppm2 7.586 CV 1 ASSI { 118} (( segid " " and resid 23 and name HA )) (( segid " " and resid 23 and name HN )) 2.600 0.900 0.900 peak 118 spectrum 1 weight 0.10000E+01 volume 0.37268E-02 ppm1 3.021 ppm2 7.586 CV 1 ASSI { 120} (( segid " " and resid 11 and name HB3 )) (( segid " " and resid 11 and name HE )) 3.700 1.700 1.700 peak 120 spectrum 1 weight 0.10000E+01 volume 0.78786E-03 ppm1 1.945 ppm2 7.391 CV 1 OR { 120} (( segid " " and resid 11 and name HB2 )) (( segid " " and resid 11 and name HE )) ASSI { 123} (( segid " " and resid 11 and name HD2 )) (( segid " " and resid 11 and name HE )) 2.300 0.700 0.700 peak 123 spectrum 1 weight 0.10000E+01 volume 0.79869E-02 ppm1 3.232 ppm2 7.389 CV 1 OR { 123} (( segid " " and resid 11 and name HD3 )) (( segid " " and resid 11 and name HE )) ASSI { 124} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HE )) 6.000 4.500 0.000 peak 124 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.210 ppm2 7.386 CV 1 ASSI { 126} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HN )) 2.700 0.900 0.900 peak 126 spectrum 1 weight 0.10000E+01 volume 0.28946E-02 ppm1 4.788 ppm2 7.370 CV 1 ASSI { 127} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HN )) 2.600 0.800 0.800 peak 127 spectrum 1 weight 0.10000E+01 volume 0.20666E-02 ppm1 3.333 ppm2 7.370 CV 1 ASSI { 128} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HB2 )) 3.000 1.100 1.100 peak 128 spectrum 1 weight 0.10000E+01 volume 0.36705E-02 ppm1 4.788 ppm2 3.333 CV 1 ASSI { 129} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HB3 )) 2.600 0.800 0.800 peak 129 spectrum 1 weight 0.10000E+01 volume 0.35601E-02 ppm1 4.788 ppm2 3.244 CV 1 ASSI { 130} (( segid " " and resid 25 and name HD3 )) (( segid " " and resid 25 and name HE )) 2.500 0.800 0.800 peak 130 spectrum 1 weight 0.10000E+01 volume 0.44873E-02 ppm1 3.206 ppm2 7.291 CV 1 OR { 130} (( segid " " and resid 25 and name HD2 )) (( segid " " and resid 25 and name HE )) ASSI { 136} (( segid " " and resid 19 and name HA )) (( segid " " and resid 19 and name HN )) 2.400 0.700 0.700 peak 136 spectrum 1 weight 0.10000E+01 volume 0.24543E-02 ppm1 4.713 ppm2 7.221 CV 1 ASSI { 137} (( segid " " and resid 19 and name HB )) (( segid " " and resid 19 and name HN )) 3.900 1.900 1.900 peak 137 spectrum 1 weight 0.10000E+01 volume 0.57259E-03 ppm1 4.417 ppm2 7.224 CV 1 ASSI { 145} (( segid " " and resid 2 and name HB2 )) (( segid " " and resid 2 and name HN )) 4.300 2.300 1.700 peak 145 spectrum 1 weight 0.10000E+01 volume 0.19871E-03 ppm1 3.904 ppm2 8.851 CV 1 ASSI { 146} (( segid " " and resid 2 and name HB3 )) (( segid " " and resid 2 and name HN )) 4.600 2.600 1.400 peak 146 spectrum 1 weight 0.10000E+01 volume 0.42094E-03 ppm1 3.853 ppm2 8.851 CV 1 ASSI { 147} (( segid " " and resid 2 and name HA )) (( segid " " and resid 2 and name HB2 )) 6.000 4.700 0.000 peak 147 spectrum 1 weight 0.10000E+01 volume 0.44756E-04 ppm1 4.555 ppm2 3.908 CV 1 ASSI { 149} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HB )) 2.600 0.900 0.900 peak 149 spectrum 1 weight 0.10000E+01 volume 0.40050E-02 ppm1 3.863 ppm2 1.156 CV 1 ASSI { 150} (( segid " " and resid 12 and name HA )) ( segid " " and resid 12 and name HG2%) 2.300 0.600 0.600 peak 150 spectrum 1 weight 0.10000E+01 volume 0.10005E-01 ppm1 3.863 ppm2 0.277 CV 1 ASSI { 157} (( segid " " and resid 12 and name HB )) ( segid " " and resid 12 and name HG2%) 2.000 0.500 0.500 peak 157 spectrum 1 weight 0.10000E+01 volume 0.11918E-01 ppm1 1.157 ppm2 0.277 CV 1 ASSI { 158} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HB3 )) 3.400 1.400 1.400 peak 158 spectrum 1 weight 0.10000E+01 volume 0.85501E-03 ppm1 4.499 ppm2 3.881 CV 1 ASSI { 159} (( segid " " and resid 3 and name HB3 )) (( segid " " and resid 3 and name HN )) 3.700 1.700 1.700 peak 159 spectrum 1 weight 0.10000E+01 volume 0.78286E-03 ppm1 3.879 ppm2 8.716 CV 1 ASSI { 160} (( segid " " and resid 9 and name HB )) ( segid " " and resid 9 and name HG1%) 2.000 0.500 0.500 peak 160 spectrum 1 weight 0.10000E+01 volume 0.17008E-01 ppm1 1.852 ppm2 0.819 CV 1 ASSI { 161} (( segid " " and resid 9 and name HB )) ( segid " " and resid 9 and name HG2%) 2.100 0.600 0.600 peak 161 spectrum 1 weight 0.10000E+01 volume 0.10873E-01 ppm1 1.852 ppm2 0.757 CV 1 ASSI { 162} (( segid " " and resid 9 and name HA )) ( segid " " and resid 9 and name HG1%) 2.700 0.900 0.900 peak 162 spectrum 1 weight 0.10000E+01 volume 0.76703E-02 ppm1 4.619 ppm2 0.822 CV 1 ASSI { 163} (( segid " " and resid 9 and name HA )) ( segid " " and resid 9 and name HG2%) 2.400 0.700 0.700 peak 163 spectrum 1 weight 0.10000E+01 volume 0.47921E-02 ppm1 4.617 ppm2 0.761 CV 1 ASSI { 164} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HB )) 2.400 0.700 0.700 peak 164 spectrum 1 weight 0.10000E+01 volume 0.35902E-02 ppm1 4.619 ppm2 1.856 CV 1 ASSI { 165} (( segid " " and resid 21 and name HA )) ( segid " " and resid 21 and name HB% ) 2.100 0.600 0.600 peak 165 spectrum 1 weight 0.10000E+01 volume 0.15179E-01 ppm1 4.053 ppm2 1.304 CV 1 ASSI { 166} ( segid " " and resid 21 and name HB% ) (( segid " " and resid 21 and name HN )) 2.000 0.500 0.500 peak 166 spectrum 1 weight 0.10000E+01 volume 0.14704E-01 ppm1 1.301 ppm2 8.558 CV 1 ASSI { 169} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HD3 )) 3.500 1.500 1.500 peak 169 spectrum 1 weight 0.10000E+01 volume 0.18709E-02 ppm1 4.532 ppm2 2.998 CV 1 OR { 169} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HD2 )) ASSI { 170} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HN )) 2.500 0.800 0.800 peak 170 spectrum 1 weight 0.10000E+01 volume 0.37318E-02 ppm1 1.518 ppm2 8.438 CV 1 ASSI { 171} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HE )) 3.800 1.800 1.800 peak 171 spectrum 1 weight 0.10000E+01 volume 0.71958E-03 ppm1 1.520 ppm2 7.089 CV 1 ASSI { 172} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HB2 )) 3.800 1.800 1.800 peak 172 spectrum 1 weight 0.10000E+01 volume 0.35729E-03 ppm1 4.530 ppm2 1.522 CV 1 ASSI { 173} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HB3 )) 3.100 1.200 1.200 peak 173 spectrum 1 weight 0.10000E+01 volume 0.17887E-02 ppm1 4.529 ppm2 1.458 CV 1 ASSI { 174} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HG2 )) 4.200 2.300 1.800 peak 174 spectrum 1 weight 0.10000E+01 volume 0.35111E-03 ppm1 4.527 ppm2 1.334 CV 1 ASSI { 175} (( segid " " and resid 6 and name HD3 )) (( segid " " and resid 6 and name HN )) 5.200 3.300 0.800 peak 175 spectrum 1 weight 0.10000E+01 volume 0.30404E-03 ppm1 2.987 ppm2 8.433 CV 1 OR { 175} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 6 and name HN )) ASSI { 176} (( segid " " and resid 34 and name HA )) (( segid " " and resid 34 and name HG )) 3.500 1.500 1.500 peak 176 spectrum 1 weight 0.10000E+01 volume 0.88589E-03 ppm1 4.434 ppm2 1.719 CV 1 ASSI { 177} (( segid " " and resid 34 and name HA )) (( segid " " and resid 34 and name HB3 )) 3.200 1.300 1.300 peak 177 spectrum 1 weight 0.10000E+01 volume 0.12849E-02 ppm1 4.434 ppm2 1.653 CV 1 OR { 177} (( segid " " and resid 34 and name HA )) (( segid " " and resid 34 and name HB2 )) ASSI { 178} (( segid " " and resid 34 and name HA )) ( segid " " and resid 34 and name HD1%) 5.600 4.000 0.400 peak 178 spectrum 1 weight 0.10000E+01 volume 0.17015E-03 ppm1 4.434 ppm2 0.935 CV 1 ASSI { 179} (( segid " " and resid 34 and name HA )) ( segid " " and resid 34 and name HD2%) 3.600 1.600 1.600 peak 179 spectrum 1 weight 0.10000E+01 volume 0.10649E-02 ppm1 4.434 ppm2 0.878 CV 1 ASSI { 180} (( segid " " and resid 34 and name HB2 )) ( segid " " and resid 34 and name HD1%) 3.100 1.200 1.200 peak 180 spectrum 1 weight 0.10000E+01 volume 0.18023E-02 ppm1 1.649 ppm2 0.936 CV 1 OR { 180} (( segid " " and resid 34 and name HB3 )) ( segid " " and resid 34 and name HD1%) ASSI { 181} (( segid " " and resid 34 and name HB3 )) ( segid " " and resid 34 and name HD2%) 2.900 1.100 1.100 peak 181 spectrum 1 weight 0.10000E+01 volume 0.27530E-02 ppm1 1.649 ppm2 0.873 CV 1 OR { 181} (( segid " " and resid 34 and name HB2 )) ( segid " " and resid 34 and name HD2%) ASSI { 182} (( segid " " and resid 34 and name HG )) ( segid " " and resid 34 and name HD1%) 3.400 1.500 1.500 peak 182 spectrum 1 weight 0.10000E+01 volume 0.73002E-03 ppm1 1.710 ppm2 0.936 CV 1 ASSI { 183} (( segid " " and resid 34 and name HG )) ( segid " " and resid 34 and name HD2%) 4.300 2.300 1.700 peak 183 spectrum 1 weight 0.10000E+01 volume 0.19523E-03 ppm1 1.710 ppm2 0.873 CV 1 ASSI { 184} (( segid " " and resid 13 and name HB2 )) (( segid " " and resid 13 and name HB3 )) 1.600 0.300 0.600 peak 184 spectrum 1 weight 0.10000E+01 volume 0.14538E-01 ppm1 3.516 ppm2 2.830 CV 1 ASSI { 185} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HB2 )) 2.800 1.000 1.000 peak 185 spectrum 1 weight 0.10000E+01 volume 0.35246E-02 ppm1 4.232 ppm2 2.216 CV 1 ASSI { 186} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HB3 )) 2.500 0.800 0.800 peak 186 spectrum 1 weight 0.10000E+01 volume 0.32851E-02 ppm1 4.232 ppm2 1.611 CV 1 ASSI { 187} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HB2 )) 2.800 1.000 1.000 peak 187 spectrum 1 weight 0.10000E+01 volume 0.39432E-02 ppm1 4.231 ppm2 3.507 CV 1 ASSI { 188} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HB3 )) 2.100 0.600 0.600 peak 188 spectrum 1 weight 0.10000E+01 volume 0.84806E-02 ppm1 4.232 ppm2 3.410 CV 1 ASSI { 189} (( segid " " and resid 14 and name HA )) ( segid " " and resid 14 and name HD1%) 4.400 2.400 1.600 peak 189 spectrum 1 weight 0.10000E+01 volume 0.16193E-02 ppm1 4.232 ppm2 0.877 CV 1 ASSI { 190} (( segid " " and resid 14 and name HA )) ( segid " " and resid 14 and name HD2%) 2.200 0.600 0.600 peak 190 spectrum 1 weight 0.10000E+01 volume 0.58107E-02 ppm1 4.223 ppm2 0.821 CV 1 ASSI { 191} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HN )) 2.400 0.700 0.700 peak 191 spectrum 1 weight 0.10000E+01 volume 0.48691E-02 ppm1 4.234 ppm2 8.315 CV 1 ASSI { 192} (( segid " " and resid 14 and name HB2 )) ( segid " " and resid 14 and name HD1%) 2.400 0.700 0.700 peak 192 spectrum 1 weight 0.10000E+01 volume 0.82492E-02 ppm1 2.214 ppm2 0.873 CV 1 ASSI { 193} (( segid " " and resid 14 and name HB2 )) ( segid " " and resid 14 and name HD2%) 3.900 1.900 1.900 peak 193 spectrum 1 weight 0.10000E+01 volume 0.18644E-02 ppm1 2.216 ppm2 0.816 CV 1 ASSI { 194} (( segid " " and resid 14 and name HB3 )) ( segid " " and resid 14 and name HD1%) 2.800 1.000 1.000 peak 194 spectrum 1 weight 0.10000E+01 volume 0.31785E-02 ppm1 1.609 ppm2 0.872 CV 1 ASSI { 195} (( segid " " and resid 14 and name HB3 )) ( segid " " and resid 14 and name HD2%) 2.700 0.900 0.900 peak 195 spectrum 1 weight 0.10000E+01 volume 0.32106E-02 ppm1 1.610 ppm2 0.815 CV 1 ASSI { 198} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HD2 )) 4.000 2.000 2.000 peak 198 spectrum 1 weight 0.10000E+01 volume 0.14658E-02 ppm1 4.207 ppm2 3.230 CV 1 OR { 198} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HD3 )) ASSI { 199} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HB3 )) 2.200 0.600 0.600 peak 199 spectrum 1 weight 0.10000E+01 volume 0.12594E-01 ppm1 4.206 ppm2 1.942 CV 1 OR { 199} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HB2 )) ASSI { 200} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HG2 )) 3.000 1.100 1.100 peak 200 spectrum 1 weight 0.10000E+01 volume 0.27614E-02 ppm1 4.205 ppm2 1.760 CV 1 ASSI { 201} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HG3 )) 3.300 1.400 1.400 peak 201 spectrum 1 weight 0.10000E+01 volume 0.26897E-02 ppm1 4.214 ppm2 1.651 CV 1 ASSI { 202} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HD2 )) 3.900 1.900 1.900 peak 202 spectrum 1 weight 0.10000E+01 volume 0.55946E-03 ppm1 4.207 ppm2 1.445 CV 1 OR { 202} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HD3 )) ASSI { 203} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HG3 )) 3.800 1.800 1.800 peak 203 spectrum 1 weight 0.10000E+01 volume 0.80061E-03 ppm1 4.209 ppm2 1.360 CV 1 OR { 203} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HG2 )) ASSI { 204} (( segid " " and resid 11 and name HD3 )) (( segid " " and resid 11 and name HB3 )) 2.400 0.700 0.700 peak 204 spectrum 1 weight 0.10000E+01 volume 0.91172E-02 ppm1 3.232 ppm2 1.944 CV 1 OR { 204} (( segid " " and resid 11 and name HD2 )) (( segid " " and resid 11 and name HB2 )) OR { 204} (( segid " " and resid 11 and name HD2 )) (( segid " " and resid 11 and name HB3 )) OR { 204} (( segid " " and resid 11 and name HD3 )) (( segid " " and resid 11 and name HB2 )) ASSI { 205} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HB )) 6.000 4.500 0.000 peak 205 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.344 ppm2 4.259 CV 1 ASSI { 206} (( segid " " and resid 33 and name HA )) ( segid " " and resid 33 and name HG2%) 2.700 0.900 0.900 peak 206 spectrum 1 weight 0.10000E+01 volume 0.64126E-02 ppm1 4.341 ppm2 1.223 CV 1 ASSI { 207} (( segid " " and resid 33 and name HB )) ( segid " " and resid 33 and name HG2%) 2.800 1.000 1.000 peak 207 spectrum 1 weight 0.10000E+01 volume 0.33668E-02 ppm1 4.261 ppm2 1.223 CV 1 ASSI { 208} ( segid " " and resid 19 and name HG2%) (( segid " " and resid 19 and name HN )) 2.400 0.700 0.700 peak 208 spectrum 1 weight 0.10000E+01 volume 0.53206E-02 ppm1 1.251 ppm2 7.221 CV 1 ASSI { 209} (( segid " " and resid 19 and name HA )) ( segid " " and resid 19 and name HG2%) 2.300 0.600 0.600 peak 209 spectrum 1 weight 0.10000E+01 volume 0.59690E-02 ppm1 4.715 ppm2 1.251 CV 1 ASSI { 210} (( segid " " and resid 19 and name HB )) ( segid " " and resid 19 and name HG2%) 2.100 0.600 0.600 peak 210 spectrum 1 weight 0.10000E+01 volume 0.96034E-02 ppm1 4.420 ppm2 1.252 CV 1 ASSI { 211} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HD2 )) 4.600 2.700 1.400 peak 211 spectrum 1 weight 0.10000E+01 volume 0.30520E-03 ppm1 4.264 ppm2 3.618 CV 1 ASSI { 212} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HD3 )) 4.600 2.700 1.400 peak 212 spectrum 1 weight 0.10000E+01 volume 0.25195E-03 ppm1 4.269 ppm2 3.560 CV 1 ASSI { 213} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HB2 )) 2.600 0.900 0.900 peak 213 spectrum 1 weight 0.10000E+01 volume 0.62234E-02 ppm1 4.271 ppm2 1.972 CV 1 ASSI { 214} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HG2 )) 4.100 2.100 1.900 peak 214 spectrum 1 weight 0.10000E+01 volume 0.11019E-02 ppm1 4.269 ppm2 1.712 CV 1 ASSI { 215} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HG3 )) 5.000 3.200 1.000 peak 215 spectrum 1 weight 0.10000E+01 volume 0.41516E-03 ppm1 4.269 ppm2 1.535 CV 1 ASSI { 216} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HB3 )) 2.600 0.800 0.800 peak 216 spectrum 1 weight 0.10000E+01 volume 0.37365E-02 ppm1 4.269 ppm2 1.121 CV 1 ASSI { 217} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 7 and name HB2 )) 4.300 2.300 1.700 peak 217 spectrum 1 weight 0.10000E+01 volume 0.81413E-03 ppm1 3.614 ppm2 1.974 CV 1 ASSI { 218} (( segid " " and resid 7 and name HD3 )) (( segid " " and resid 7 and name HB2 )) 4.500 2.500 1.500 peak 218 spectrum 1 weight 0.10000E+01 volume 0.74659E-03 ppm1 3.571 ppm2 1.974 CV 1 ASSI { 219} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 7 and name HG2 )) 2.500 0.800 0.800 peak 219 spectrum 1 weight 0.10000E+01 volume 0.22583E-02 ppm1 3.616 ppm2 1.715 CV 1 ASSI { 220} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 7 and name HG3 )) 3.000 1.100 1.100 peak 220 spectrum 1 weight 0.10000E+01 volume 0.28668E-02 ppm1 3.616 ppm2 1.535 CV 1 ASSI { 221} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 7 and name HB3 )) 4.500 2.500 1.500 peak 221 spectrum 1 weight 0.10000E+01 volume 0.59920E-03 ppm1 3.611 ppm2 1.120 CV 1 ASSI { 222} (( segid " " and resid 7 and name HD3 )) (( segid " " and resid 7 and name HG2 )) 3.100 1.200 1.200 peak 222 spectrum 1 weight 0.10000E+01 volume 0.24748E-02 ppm1 3.568 ppm2 1.715 CV 1 ASSI { 223} (( segid " " and resid 7 and name HD3 )) (( segid " " and resid 7 and name HG3 )) 2.300 0.700 0.700 peak 223 spectrum 1 weight 0.10000E+01 volume 0.35030E-02 ppm1 3.558 ppm2 1.533 CV 1 ASSI { 224} (( segid " " and resid 7 and name HD3 )) (( segid " " and resid 7 and name HB3 )) 3.700 1.700 1.700 peak 224 spectrum 1 weight 0.10000E+01 volume 0.79678E-03 ppm1 3.573 ppm2 1.121 CV 1 ASSI { 225} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HD2 )) 4.400 2.400 1.600 peak 225 spectrum 1 weight 0.10000E+01 volume 0.14237E-02 ppm1 3.961 ppm2 3.206 CV 1 OR { 225} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HD3 )) ASSI { 226} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HB2 )) 2.400 0.700 0.700 peak 226 spectrum 1 weight 0.10000E+01 volume 0.63086E-02 ppm1 3.964 ppm2 1.841 CV 1 ASSI { 227} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HB3 )) 2.500 0.800 0.800 peak 227 spectrum 1 weight 0.10000E+01 volume 0.50392E-02 ppm1 3.964 ppm2 1.782 CV 1 ASSI { 228} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HG2 )) 3.200 1.300 1.300 peak 228 spectrum 1 weight 0.10000E+01 volume 0.46495E-02 ppm1 3.964 ppm2 1.688 CV 1 ASSI { 229} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HG3 )) 3.100 1.200 1.200 peak 229 spectrum 1 weight 0.10000E+01 volume 0.38893E-02 ppm1 3.965 ppm2 1.566 CV 1 ASSI { 230} (( segid " " and resid 25 and name HD2 )) (( segid " " and resid 25 and name HB2 )) 2.600 0.800 0.800 peak 230 spectrum 1 weight 0.10000E+01 volume 0.35837E-02 ppm1 3.202 ppm2 1.841 CV 1 OR { 230} (( segid " " and resid 25 and name HD3 )) (( segid " " and resid 25 and name HB2 )) ASSI { 231} (( segid " " and resid 25 and name HD3 )) (( segid " " and resid 25 and name HB3 )) 2.900 1.100 1.100 peak 231 spectrum 1 weight 0.10000E+01 volume 0.22730E-02 ppm1 3.202 ppm2 1.779 CV 1 OR { 231} (( segid " " and resid 25 and name HD2 )) (( segid " " and resid 25 and name HB3 )) ASSI { 232} (( segid " " and resid 25 and name HD3 )) (( segid " " and resid 25 and name HG2 )) 2.500 0.800 0.800 peak 232 spectrum 1 weight 0.10000E+01 volume 0.38661E-02 ppm1 3.202 ppm2 1.686 CV 1 OR { 232} (( segid " " and resid 25 and name HD2 )) (( segid " " and resid 25 and name HG2 )) ASSI { 233} (( segid " " and resid 25 and name HD2 )) (( segid " " and resid 25 and name HG3 )) 2.500 0.800 0.800 peak 233 spectrum 1 weight 0.10000E+01 volume 0.41672E-02 ppm1 3.199 ppm2 1.566 CV 1 OR { 233} (( segid " " and resid 25 and name HD3 )) (( segid " " and resid 25 and name HG3 )) ASSI { 235} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HN )) 3.500 1.600 1.600 peak 235 spectrum 1 weight 0.10000E+01 volume 0.92486E-03 ppm1 2.925 ppm2 7.276 CV 1 ASSI { 236} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HN )) 2.600 0.900 0.900 peak 236 spectrum 1 weight 0.10000E+01 volume 0.19805E-02 ppm1 2.662 ppm2 7.276 CV 1 ASSI { 237} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HB2 )) 2.400 0.700 0.700 peak 237 spectrum 1 weight 0.10000E+01 volume 0.42712E-02 ppm1 4.152 ppm2 2.934 CV 1 ASSI { 238} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HB3 )) 2.600 0.900 0.900 peak 238 spectrum 1 weight 0.10000E+01 volume 0.79599E-02 ppm1 4.152 ppm2 2.668 CV 1 ASSI { 240} (( segid " " and resid 28 and name HD2 )) ( segid " " and resid 28 and name HZ% ) 6.000 4.500 0.000 peak 240 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.679 ppm2 7.662 CV 1 OR { 240} (( segid " " and resid 28 and name HD3 )) ( segid " " and resid 28 and name HZ% ) ASSI { 243} (( segid " " and resid 28 and name HD2 )) (( segid " " and resid 28 and name HN )) 4.500 2.600 1.500 peak 243 spectrum 1 weight 0.10000E+01 volume 0.79482E-03 ppm1 1.678 ppm2 7.034 CV 1 OR { 243} (( segid " " and resid 28 and name HD3 )) (( segid " " and resid 28 and name HN )) ASSI { 244} (( segid " " and resid 28 and name HG2 )) ( segid " " and resid 28 and name HZ% ) 6.000 4.500 0.000 peak 244 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.586 ppm2 7.664 CV 1 ASSI { 245} (( segid " " and resid 28 and name HB2 )) ( segid " " and resid 28 and name HZ% ) 6.000 4.500 0.000 peak 245 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.898 ppm2 7.665 CV 1 ASSI { 246} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HE3 )) 6.000 4.500 0.000 peak 246 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.087 ppm2 2.976 CV 1 OR { 246} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HE2 )) ASSI { 247} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HB2 )) 2.600 0.800 0.800 peak 247 spectrum 1 weight 0.10000E+01 volume 0.36165E-02 ppm1 4.087 ppm2 1.891 CV 1 ASSI { 248} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HB3 )) 2.600 0.900 0.900 peak 248 spectrum 1 weight 0.10000E+01 volume 0.34571E-02 ppm1 4.087 ppm2 1.765 CV 1 ASSI { 249} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HD2 )) 4.600 2.600 1.400 peak 249 spectrum 1 weight 0.10000E+01 volume 0.11124E-02 ppm1 4.087 ppm2 1.678 CV 1 OR { 249} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HD3 )) ASSI { 250} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HG2 )) 3.500 1.600 1.600 peak 250 spectrum 1 weight 0.10000E+01 volume 0.21811E-02 ppm1 4.080 ppm2 1.578 CV 1 ASSI { 251} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HG3 )) 3.500 1.500 1.500 peak 251 spectrum 1 weight 0.10000E+01 volume 0.21638E-02 ppm1 4.087 ppm2 1.467 CV 1 ASSI { 262} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HG3 )) 2.500 0.800 0.800 peak 262 spectrum 1 weight 0.10000E+01 volume 0.42981E-02 ppm1 1.594 ppm2 1.091 CV 1 OR { 262} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HG2 )) OR { 262} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HG2 )) OR { 262} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HG3 )) ASSI { 263} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HB3 )) 3.200 1.300 1.300 peak 263 spectrum 1 weight 0.10000E+01 volume 0.13983E-02 ppm1 1.594 ppm2 1.175 CV 1 OR { 263} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HB3 )) ASSI { 264} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HG3 )) 2.300 0.700 0.700 peak 264 spectrum 1 weight 0.10000E+01 volume 0.76242E-02 ppm1 1.391 ppm2 1.092 CV 1 OR { 264} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HG2 )) ASSI { 265} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HD3 )) 5.300 3.600 0.700 peak 265 spectrum 1 weight 0.10000E+01 volume 0.33529E-03 ppm1 3.059 ppm2 1.594 CV 1 OR { 265} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HD2 )) ASSI { 266} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HB2 )) 3.100 1.200 1.200 peak 266 spectrum 1 weight 0.10000E+01 volume 0.24778E-02 ppm1 3.059 ppm2 1.391 CV 1 ASSI { 267} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HB3 )) 2.700 0.900 0.900 peak 267 spectrum 1 weight 0.10000E+01 volume 0.22656E-02 ppm1 3.059 ppm2 1.172 CV 1 ASSI { 268} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HG2 )) 2.500 0.800 0.800 peak 268 spectrum 1 weight 0.10000E+01 volume 0.46765E-02 ppm1 3.059 ppm2 1.091 CV 1 OR { 268} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HG3 )) ASSI { 271} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 23 and name HA )) 2.700 0.900 0.900 peak 271 spectrum 1 weight 0.10000E+01 volume 0.24223E-02 ppm1 3.124 ppm2 3.023 CV 1 ASSI { 272} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 23 and name HB3 )) 1.800 0.400 0.400 peak 272 spectrum 1 weight 0.10000E+01 volume 0.10117E-01 ppm1 3.123 ppm2 2.543 CV 1 ASSI { 273} (( segid " " and resid 23 and name HA )) (( segid " " and resid 23 and name HB3 )) 2.600 0.800 0.800 peak 273 spectrum 1 weight 0.10000E+01 volume 0.85462E-02 ppm1 3.024 ppm2 2.544 CV 1 ASSI { 274} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 23 and name HG )) 4.800 2.900 1.200 peak 274 spectrum 1 weight 0.10000E+01 volume 0.11343E-03 ppm1 3.121 ppm2 1.879 CV 1 ASSI { 275} (( segid " " and resid 23 and name HA )) (( segid " " and resid 23 and name HG )) 4.400 2.400 1.600 peak 275 spectrum 1 weight 0.10000E+01 volume 0.27973E-03 ppm1 3.009 ppm2 1.879 CV 1 ASSI { 276} (( segid " " and resid 23 and name HB3 )) (( segid " " and resid 23 and name HG )) 4.700 2.700 1.300 peak 276 spectrum 1 weight 0.10000E+01 volume 0.17517E-03 ppm1 2.539 ppm2 1.879 CV 1 ASSI { 277} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HN )) 3.600 1.700 1.700 peak 277 spectrum 1 weight 0.10000E+01 volume 0.20075E-02 ppm1 3.246 ppm2 7.370 CV 1 ASSI { 278} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HE )) 5.100 3.300 0.900 peak 278 spectrum 1 weight 0.10000E+01 volume 0.23266E-03 ppm1 4.536 ppm2 7.091 CV 1 ASSI { 279} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 7 and name HG2 )) 3.100 1.200 1.200 peak 279 spectrum 1 weight 0.10000E+01 volume 0.79752E-03 ppm1 1.965 ppm2 1.712 CV 1 ASSI { 280} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 7 and name HG3 )) 3.200 1.300 1.300 peak 280 spectrum 1 weight 0.10000E+01 volume 0.15947E-02 ppm1 1.965 ppm2 1.529 CV 1 ASSI { 281} (( segid " " and resid 7 and name HG2 )) (( segid " " and resid 7 and name HB3 )) 3.500 1.500 1.500 peak 281 spectrum 1 weight 0.10000E+01 volume 0.15569E-02 ppm1 1.709 ppm2 1.121 CV 1 ASSI { 285} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HN )) 2.400 0.700 0.700 peak 285 spectrum 1 weight 0.10000E+01 volume 0.56524E-02 ppm1 3.896 ppm2 8.006 CV 1 ASSI { 286} (( segid " " and resid 29 and name HB )) (( segid " " and resid 29 and name HN )) 3.100 1.200 1.200 peak 286 spectrum 1 weight 0.10000E+01 volume 0.45838E-02 ppm1 1.966 ppm2 8.009 CV 1 ASSI { 287} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HB )) 2.300 0.600 0.600 peak 287 spectrum 1 weight 0.10000E+01 volume 0.82300E-02 ppm1 3.900 ppm2 1.964 CV 1 ASSI { 288} (( segid " " and resid 29 and name HA )) ( segid " " and resid 29 and name HG1%) 2.300 0.700 0.700 peak 288 spectrum 1 weight 0.10000E+01 volume 0.90172E-02 ppm1 3.899 ppm2 0.682 CV 1 ASSI { 289} (( segid " " and resid 29 and name HA )) ( segid " " and resid 29 and name HG2%) 3.000 1.100 1.100 peak 289 spectrum 1 weight 0.10000E+01 volume 0.57720E-02 ppm1 3.899 ppm2 0.541 CV 1 ASSI { 290} (( segid " " and resid 29 and name HB )) ( segid " " and resid 29 and name HG1%) 2.100 0.500 0.500 peak 290 spectrum 1 weight 0.10000E+01 volume 0.13037E-01 ppm1 1.962 ppm2 0.677 CV 1 ASSI { 291} (( segid " " and resid 29 and name HB )) ( segid " " and resid 29 and name HG2%) 2.200 0.600 0.600 peak 291 spectrum 1 weight 0.10000E+01 volume 0.77399E-02 ppm1 1.962 ppm2 0.535 CV 1 ASSI { 292} ( segid " " and resid 29 and name HG1%) ( segid " " and resid 29 and name HG2%) 2.400 0.700 0.700 peak 292 spectrum 1 weight 0.10000E+01 volume 0.66248E-02 ppm1 0.677 ppm2 0.537 CV 1 ASSI { 293} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HG )) 3.500 1.500 1.500 peak 293 spectrum 1 weight 0.10000E+01 volume 0.88859E-03 ppm1 4.232 ppm2 1.392 CV 1 ASSI { 294} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 14 and name HG )) 2.200 0.600 0.600 peak 294 spectrum 1 weight 0.10000E+01 volume 0.83883E-02 ppm1 2.214 ppm2 1.396 CV 1 ASSI { 295} (( segid " " and resid 14 and name HG )) ( segid " " and resid 14 and name HD1%) 2.300 0.600 0.600 peak 295 spectrum 1 weight 0.10000E+01 volume 0.90363E-02 ppm1 1.388 ppm2 0.872 CV 1 ASSI { 296} (( segid " " and resid 14 and name HG )) ( segid " " and resid 14 and name HD2%) 2.700 0.900 0.900 peak 296 spectrum 1 weight 0.10000E+01 volume 0.28541E-02 ppm1 1.388 ppm2 0.815 CV 1 ASSI { 297} (( segid " " and resid 12 and name HG13)) ( segid " " and resid 12 and name HG2%) 2.500 0.800 0.800 peak 297 spectrum 1 weight 0.10000E+01 volume 0.43638E-02 ppm1 1.072 ppm2 0.277 CV 1 ASSI { 298} ( segid " " and resid 12 and name HD1%) ( segid " " and resid 12 and name HG2%) 2.400 0.700 0.700 peak 298 spectrum 1 weight 0.10000E+01 volume 0.73541E-02 ppm1 0.679 ppm2 0.277 CV 1 ASSI { 299} (( segid " " and resid 12 and name HA )) ( segid " " and resid 12 and name HD1%) 2.500 0.800 0.800 peak 299 spectrum 1 weight 0.10000E+01 volume 0.39280E-02 ppm1 3.863 ppm2 0.680 CV 1 ASSI { 300} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HG13)) 3.300 1.400 1.400 peak 300 spectrum 1 weight 0.10000E+01 volume 0.39780E-02 ppm1 3.863 ppm2 1.069 CV 1 ASSI { 301} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HG12)) 2.900 1.100 1.100 peak 301 spectrum 1 weight 0.10000E+01 volume 0.32680E-02 ppm1 3.863 ppm2 1.344 CV 1 ASSI { 304} (( segid " " and resid 12 and name HG12)) ( segid " " and resid 12 and name HD1%) 2.400 0.700 0.700 peak 304 spectrum 1 weight 0.10000E+01 volume 0.54249E-02 ppm1 1.341 ppm2 0.680 CV 1 ASSI { 305} (( segid " " and resid 12 and name HG13)) ( segid " " and resid 12 and name HD1%) 2.600 0.800 0.800 peak 305 spectrum 1 weight 0.10000E+01 volume 0.33769E-02 ppm1 1.066 ppm2 0.675 CV 1 ASSI { 307} (( segid " " and resid 27 and name HG )) ( segid " " and resid 27 and name HD1%) 2.300 0.700 0.700 peak 307 spectrum 1 weight 0.10000E+01 volume 0.73811E-02 ppm1 2.003 ppm2 1.161 CV 1 OR { 307} (( segid " " and resid 27 and name HG )) ( segid " " and resid 27 and name HD2%) ASSI { 308} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HG )) 3.500 1.500 1.500 peak 308 spectrum 1 weight 0.10000E+01 volume 0.10379E-02 ppm1 3.868 ppm2 2.001 CV 1 ASSI { 309} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HB2 )) 2.900 1.100 1.100 peak 309 spectrum 1 weight 0.10000E+01 volume 0.12108E-02 ppm1 3.868 ppm2 1.937 CV 1 ASSI { 310} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HB3 )) 2.700 0.900 0.900 peak 310 spectrum 1 weight 0.10000E+01 volume 0.45799E-02 ppm1 3.868 ppm2 1.757 CV 1 ASSI { 312} (( segid " " and resid 17 and name HA )) ( segid " " and resid 17 and name HD% ) 2.500 0.800 0.800 peak 312 spectrum 1 weight 0.10000E+01 volume 0.70880E-02 ppm1 4.777 ppm2 7.296 CV 1 ASSI { 313} (( segid " " and resid 17 and name HB2 )) ( segid " " and resid 17 and name HD% ) 2.400 0.700 0.700 peak 313 spectrum 1 weight 0.10000E+01 volume 0.54519E-02 ppm1 3.384 ppm2 7.296 CV 1 ASSI { 314} (( segid " " and resid 17 and name HB3 )) ( segid " " and resid 17 and name HD% ) 2.200 0.600 0.600 peak 314 spectrum 1 weight 0.10000E+01 volume 0.56411E-02 ppm1 2.853 ppm2 7.293 CV 1 ASSI { 315} (( segid " " and resid 17 and name HB3 )) ( segid " " and resid 17 and name HE% ) 4.400 2.400 1.600 peak 315 spectrum 1 weight 0.10000E+01 volume 0.65169E-03 ppm1 2.854 ppm2 6.859 CV 1 ASSI { 316} (( segid " " and resid 17 and name HZ )) ( segid " " and resid 17 and name HD% ) 3.200 1.300 1.300 peak 316 spectrum 1 weight 0.10000E+01 volume 0.25805E-02 ppm1 6.174 ppm2 7.296 CV 1 ASSI { 317} (( segid " " and resid 17 and name HZ )) ( segid " " and resid 17 and name HE% ) 2.000 0.500 0.500 peak 317 spectrum 1 weight 0.10000E+01 volume 0.13890E-01 ppm1 6.177 ppm2 6.860 CV 1 ASSI { 318} ( segid " " and resid 17 and name HE% ) ( segid " " and resid 17 and name HD% ) 1.800 0.400 0.400 peak 318 spectrum 1 weight 0.10000E+01 volume 0.18381E-01 ppm1 6.863 ppm2 7.296 CV 1 ASSI { 320} (( segid " " and resid 8 and name HA )) ( segid " " and resid 8 and name HD% ) 2.000 0.500 0.500 peak 320 spectrum 1 weight 0.10000E+01 volume 0.12906E-01 ppm1 4.671 ppm2 7.146 CV 1 ASSI { 322} (( segid " " and resid 8 and name HB3 )) ( segid " " and resid 8 and name HD% ) 2.300 0.600 0.600 peak 322 spectrum 1 weight 0.10000E+01 volume 0.10298E-01 ppm1 2.729 ppm2 7.146 CV 1 ASSI { 323} (( segid " " and resid 8 and name HB3 )) ( segid " " and resid 8 and name HE% ) 4.100 2.100 1.900 peak 323 spectrum 1 weight 0.10000E+01 volume 0.11263E-02 ppm1 2.747 ppm2 7.421 CV 1 ASSI { 326} ( segid " " and resid 8 and name HD% ) ( segid " " and resid 8 and name HE% ) 1.800 0.400 0.400 peak 326 spectrum 1 weight 0.10000E+01 volume 0.22193E-01 ppm1 7.142 ppm2 7.418 CV 1 ASSI { 327} ( segid " " and resid 8 and name HD% ) (( segid " " and resid 8 and name HZ )) 3.500 1.500 1.500 peak 327 spectrum 1 weight 0.10000E+01 volume 0.24605E-02 ppm1 7.142 ppm2 7.389 CV 1 ASSI { 329} (( segid " " and resid 26 and name HD2 )) (( segid " " and resid 26 and name HE1 )) 4.400 2.500 1.600 peak 329 spectrum 1 weight 0.10000E+01 volume 0.27240E-03 ppm1 6.986 ppm2 7.995 CV 1 ASSI { 330} (( segid " " and resid 16 and name HA )) (( segid " " and resid 17 and name HN )) 2.000 0.500 0.500 peak 330 spectrum 1 weight 0.10000E+01 volume 0.91520E-02 ppm1 5.111 ppm2 9.063 CV 1 ASSI { 331} ( segid " " and resid 16 and name HB% ) (( segid " " and resid 17 and name HN )) 2.800 1.000 1.000 peak 331 spectrum 1 weight 0.10000E+01 volume 0.52975E-02 ppm1 1.270 ppm2 9.059 CV 1 ASSI { 332} (( segid " " and resid 16 and name HN )) (( segid " " and resid 17 and name HN )) 5.000 3.200 1.000 peak 332 spectrum 1 weight 0.10000E+01 volume 0.32140E-03 ppm1 8.240 ppm2 9.063 CV 1 ASSI { 333} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 16 and name HN )) 3.900 1.900 1.900 peak 333 spectrum 1 weight 0.10000E+01 volume 0.15754E-02 ppm1 3.505 ppm2 8.239 CV 1 ASSI { 334} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 16 and name HN )) 3.200 1.300 1.300 peak 334 spectrum 1 weight 0.10000E+01 volume 0.21746E-02 ppm1 3.407 ppm2 8.239 CV 1 ASSI { 335} (( segid " " and resid 15 and name HA )) (( segid " " and resid 16 and name HN )) 2.200 0.600 0.600 peak 335 spectrum 1 weight 0.10000E+01 volume 0.76551E-02 ppm1 4.234 ppm2 8.239 CV 1 ASSI { 336} (( segid " " and resid 17 and name HA )) (( segid " " and resid 18 and name HN )) 2.100 0.600 0.600 peak 336 spectrum 1 weight 0.10000E+01 volume 0.96152E-02 ppm1 4.778 ppm2 9.432 CV 1 ASSI { 337} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 18 and name HN )) 3.400 1.400 1.400 peak 337 spectrum 1 weight 0.10000E+01 volume 0.30180E-02 ppm1 3.388 ppm2 9.433 CV 1 ASSI { 338} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 18 and name HN )) 2.500 0.800 0.800 peak 338 spectrum 1 weight 0.10000E+01 volume 0.31801E-02 ppm1 2.857 ppm2 9.432 CV 1 ASSI { 339} ( segid " " and resid 18 and name HG2%) (( segid " " and resid 18 and name HN )) 2.300 0.700 0.700 peak 339 spectrum 1 weight 0.10000E+01 volume 0.73580E-02 ppm1 1.443 ppm2 9.432 CV 1 ASSI { 340} (( segid " " and resid 18 and name HA )) (( segid " " and resid 19 and name HN )) 3.000 1.100 1.100 peak 340 spectrum 1 weight 0.10000E+01 volume 0.16306E-02 ppm1 4.523 ppm2 7.221 CV 1 ASSI { 341} ( segid " " and resid 18 and name HG2%) (( segid " " and resid 19 and name HN )) 3.900 1.900 1.900 peak 341 spectrum 1 weight 0.10000E+01 volume 0.14102E-02 ppm1 1.437 ppm2 7.222 CV 1 ASSI { 342} (( segid " " and resid 19 and name HN )) (( segid " " and resid 18 and name HN )) 2.900 1.100 1.100 peak 342 spectrum 1 weight 0.10000E+01 volume 0.12378E-02 ppm1 7.222 ppm2 9.432 CV 1 ASSI { 343} (( segid " " and resid 19 and name HA )) (( segid " " and resid 19 and name HB )) 2.400 0.700 0.700 peak 343 spectrum 1 weight 0.10000E+01 volume 0.30852E-02 ppm1 4.716 ppm2 4.419 CV 1 ASSI { 344} (( segid " " and resid 12 and name HG12)) ( segid " " and resid 12 and name HG2%) 3.200 1.300 1.300 peak 344 spectrum 1 weight 0.10000E+01 volume 0.49618E-02 ppm1 1.340 ppm2 0.277 CV 1 ASSI { 345} (( segid " " and resid 12 and name HB )) ( segid " " and resid 12 and name HD1%) 2.900 1.100 1.100 peak 345 spectrum 1 weight 0.10000E+01 volume 0.74429E-02 ppm1 1.160 ppm2 0.675 CV 1 ASSI { 346} (( segid " " and resid 12 and name HG12)) (( segid " " and resid 12 and name HG13)) 1.900 0.400 0.400 peak 346 spectrum 1 weight 0.10000E+01 volume 0.49348E-02 ppm1 1.341 ppm2 1.066 CV 1 ASSI { 347} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 12 and name HN )) 3.500 1.500 1.500 peak 347 spectrum 1 weight 0.10000E+01 volume 0.26414E-02 ppm1 0.685 ppm2 8.834 CV 1 ASSI { 348} (( segid " " and resid 12 and name HG13)) (( segid " " and resid 12 and name HN )) 3.500 1.600 1.600 peak 348 spectrum 1 weight 0.10000E+01 volume 0.39354E-02 ppm1 1.068 ppm2 8.834 CV 1 ASSI { 349} (( segid " " and resid 12 and name HG12)) (( segid " " and resid 12 and name HN )) 2.200 0.600 0.600 peak 349 spectrum 1 weight 0.10000E+01 volume 0.46069E-02 ppm1 1.340 ppm2 8.834 CV 1 ASSI { 350} ( segid " " and resid 12 and name HG2%) (( segid " " and resid 13 and name HN )) 3.000 1.100 1.100 peak 350 spectrum 1 weight 0.10000E+01 volume 0.33769E-02 ppm1 0.285 ppm2 8.393 CV 1 ASSI { 351} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 13 and name HN )) 5.300 3.500 0.700 peak 351 spectrum 1 weight 0.10000E+01 volume 0.76164E-03 ppm1 0.685 ppm2 8.393 CV 1 ASSI { 352} (( segid " " and resid 12 and name HG13)) (( segid " " and resid 13 and name HN )) 5.200 3.400 0.800 peak 352 spectrum 1 weight 0.10000E+01 volume 0.61038E-03 ppm1 1.068 ppm2 8.393 CV 1 ASSI { 353} (( segid " " and resid 12 and name HB )) (( segid " " and resid 13 and name HN )) 2.300 0.700 0.700 peak 353 spectrum 1 weight 0.10000E+01 volume 0.25959E-02 ppm1 1.158 ppm2 8.393 CV 1 ASSI { 354} (( segid " " and resid 12 and name HG12)) (( segid " " and resid 13 and name HN )) 5.200 3.400 0.800 peak 354 spectrum 1 weight 0.10000E+01 volume 0.40011E-03 ppm1 1.340 ppm2 8.393 CV 1 ASSI { 355} (( segid " " and resid 12 and name HA )) (( segid " " and resid 13 and name HN )) 3.600 1.600 1.600 peak 355 spectrum 1 weight 0.10000E+01 volume 0.11498E-02 ppm1 3.869 ppm2 8.393 CV 1 ASSI { 356} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HN )) 2.500 0.800 0.800 peak 356 spectrum 1 weight 0.10000E+01 volume 0.60616E-02 ppm1 8.395 ppm2 8.836 CV 1 ASSI { 357} (( segid " " and resid 13 and name HB3 )) (( segid " " and resid 14 and name HN )) 4.600 2.600 1.400 peak 357 spectrum 1 weight 0.10000E+01 volume 0.49543E-03 ppm1 2.836 ppm2 8.267 CV 1 ASSI { 358} (( segid " " and resid 13 and name HB2 )) (( segid " " and resid 14 and name HN )) 3.100 1.200 1.200 peak 358 spectrum 1 weight 0.10000E+01 volume 0.72150E-03 ppm1 3.516 ppm2 8.267 CV 1 ASSI { 359} (( segid " " and resid 13 and name HA )) (( segid " " and resid 14 and name HN )) 3.600 1.600 1.600 peak 359 spectrum 1 weight 0.10000E+01 volume 0.13404E-02 ppm1 5.131 ppm2 8.267 CV 1 ASSI { 360} (( segid " " and resid 14 and name HN )) (( segid " " and resid 13 and name HN )) 2.700 2.700 3.300 peak 360 spectrum 1 weight 0.10000E+01 volume 0.47073E-02 ppm1 8.269 ppm2 8.390 CV 1 ASSI { 361} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 15 and name HN )) 4.300 2.300 1.700 peak 361 spectrum 1 weight 0.10000E+01 volume 0.41285E-03 ppm1 1.621 ppm2 8.319 CV 1 ASSI { 362} (( segid " " and resid 11 and name HB2 )) (( segid " " and resid 11 and name HN )) 2.400 0.700 0.700 peak 362 spectrum 1 weight 0.10000E+01 volume 0.91020E-02 ppm1 1.940 ppm2 9.068 CV 1 OR { 362} (( segid " " and resid 11 and name HB3 )) (( segid " " and resid 11 and name HN )) ASSI { 363} (( segid " " and resid 11 and name HG2 )) (( segid " " and resid 11 and name HN )) 2.400 0.700 0.700 peak 363 spectrum 1 weight 0.10000E+01 volume 0.43560E-02 ppm1 1.756 ppm2 9.068 CV 1 ASSI { 364} (( segid " " and resid 11 and name HG3 )) (( segid " " and resid 11 and name HN )) 2.900 1.100 1.100 peak 364 spectrum 1 weight 0.10000E+01 volume 0.19631E-02 ppm1 1.652 ppm2 9.068 CV 1 ASSI { 365} (( segid " " and resid 11 and name HG2 )) (( segid " " and resid 11 and name HE )) 3.500 1.600 1.600 peak 365 spectrum 1 weight 0.10000E+01 volume 0.91211E-03 ppm1 1.761 ppm2 7.391 CV 1 ASSI { 366} (( segid " " and resid 11 and name HG3 )) (( segid " " and resid 11 and name HE )) 3.900 1.900 1.900 peak 366 spectrum 1 weight 0.10000E+01 volume 0.48422E-03 ppm1 1.657 ppm2 7.391 CV 1 ASSI { 367} (( segid " " and resid 11 and name HD3 )) (( segid " " and resid 11 and name HG2 )) 3.000 1.100 1.100 peak 367 spectrum 1 weight 0.10000E+01 volume 0.15866E-02 ppm1 3.239 ppm2 1.751 CV 1 OR { 367} (( segid " " and resid 11 and name HD2 )) (( segid " " and resid 11 and name HG2 )) ASSI { 368} (( segid " " and resid 11 and name HD2 )) (( segid " " and resid 11 and name HG3 )) 3.100 1.200 1.200 peak 368 spectrum 1 weight 0.10000E+01 volume 0.14812E-02 ppm1 3.237 ppm2 1.651 CV 1 OR { 368} (( segid " " and resid 11 and name HD3 )) (( segid " " and resid 11 and name HG3 )) ASSI { 369} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HB3 )) 3.600 1.700 1.700 peak 369 spectrum 1 weight 0.10000E+01 volume 0.74968E-03 ppm1 4.210 ppm2 1.667 CV 1 ASSI { 370} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HB2 )) 3.100 1.200 1.200 peak 370 spectrum 1 weight 0.10000E+01 volume 0.10977E-02 ppm1 4.215 ppm2 1.737 CV 1 ASSI { 371} (( segid " " and resid 11 and name HD2 )) (( segid " " and resid 11 and name HN )) 4.400 2.400 1.600 peak 371 spectrum 1 weight 0.10000E+01 volume 0.68101E-03 ppm1 3.227 ppm2 9.068 CV 1 OR { 371} (( segid " " and resid 11 and name HD3 )) (( segid " " and resid 11 and name HN )) ASSI { 372} (( segid " " and resid 11 and name HB2 )) (( segid " " and resid 12 and name HN )) 3.200 1.300 1.300 peak 372 spectrum 1 weight 0.10000E+01 volume 0.14639E-02 ppm1 1.940 ppm2 8.834 CV 1 OR { 372} (( segid " " and resid 11 and name HB3 )) (( segid " " and resid 12 and name HN )) ASSI { 373} (( segid " " and resid 11 and name HG3 )) (( segid " " and resid 12 and name HN )) 3.500 1.600 1.600 peak 373 spectrum 1 weight 0.10000E+01 volume 0.79060E-03 ppm1 1.652 ppm2 8.834 CV 1 ASSI { 374} (( segid " " and resid 11 and name HG2 )) (( segid " " and resid 12 and name HN )) 4.100 2.100 1.900 peak 374 spectrum 1 weight 0.10000E+01 volume 0.57646E-03 ppm1 1.756 ppm2 8.834 CV 1 ASSI { 375} (( segid " " and resid 11 and name HA )) (( segid " " and resid 12 and name HN )) 3.100 1.200 1.200 peak 375 spectrum 1 weight 0.10000E+01 volume 0.18729E-02 ppm1 4.209 ppm2 8.834 CV 1 ASSI { 376} (( segid " " and resid 12 and name HN )) (( segid " " and resid 11 and name HN )) 2.600 0.900 0.900 peak 376 spectrum 1 weight 0.10000E+01 volume 0.25755E-02 ppm1 8.832 ppm2 9.068 CV 1 ASSI { 377} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 11 and name HN )) 3.500 1.500 1.500 peak 377 spectrum 1 weight 0.10000E+01 volume 0.20704E-02 ppm1 3.041 ppm2 9.070 CV 1 ASSI { 378} (( segid " " and resid 10 and name HA )) (( segid " " and resid 11 and name HN )) 2.000 0.500 0.500 peak 378 spectrum 1 weight 0.10000E+01 volume 0.12042E-01 ppm1 4.361 ppm2 9.069 CV 1 ASSI { 379} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 11 and name HN )) 5.000 3.100 1.000 peak 379 spectrum 1 weight 0.10000E+01 volume 0.34880E-03 ppm1 3.425 ppm2 9.069 CV 1 ASSI { 380} (( segid " " and resid 11 and name HN )) (( segid " " and resid 10 and name HN )) 4.600 2.600 1.400 peak 380 spectrum 1 weight 0.10000E+01 volume 0.64743E-03 ppm1 9.070 ppm2 9.404 CV 1 ASSI { 381} (( segid " " and resid 9 and name HB )) (( segid " " and resid 10 and name HN )) 4.700 2.700 1.300 peak 381 spectrum 1 weight 0.10000E+01 volume 0.58146E-03 ppm1 1.856 ppm2 9.404 CV 1 ASSI { 382} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 10 and name HN )) 3.300 1.400 1.400 peak 382 spectrum 1 weight 0.10000E+01 volume 0.24246E-02 ppm1 0.816 ppm2 9.404 CV 1 ASSI { 383} ( segid " " and resid 9 and name HG2%) (( segid " " and resid 10 and name HN )) 2.500 0.800 0.800 peak 383 spectrum 1 weight 0.10000E+01 volume 0.37264E-02 ppm1 0.757 ppm2 9.404 CV 1 ASSI { 384} (( segid " " and resid 9 and name HA )) (( segid " " and resid 10 and name HN )) 1.900 0.500 0.500 peak 384 spectrum 1 weight 0.10000E+01 volume 0.99622E-02 ppm1 4.617 ppm2 9.404 CV 1 ASSI { 385} (( segid " " and resid 9 and name HN )) (( segid " " and resid 10 and name HN )) 5.100 3.300 0.900 peak 385 spectrum 1 weight 0.10000E+01 volume 0.25658E-03 ppm1 8.646 ppm2 9.404 CV 1 ASSI { 386} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 9 and name HN )) 3.800 1.800 1.800 peak 386 spectrum 1 weight 0.10000E+01 volume 0.13501E-02 ppm1 2.743 ppm2 8.645 CV 1 ASSI { 387} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 9 and name HN )) 3.500 1.600 1.600 peak 387 spectrum 1 weight 0.10000E+01 volume 0.20257E-02 ppm1 3.021 ppm2 8.643 CV 1 ASSI { 388} (( segid " " and resid 8 and name HA )) (( segid " " and resid 9 and name HN )) 3.000 1.100 1.100 peak 388 spectrum 1 weight 0.10000E+01 volume 0.15472E-02 ppm1 4.662 ppm2 8.645 CV 1 ASSI { 389} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 8 and name HN )) 4.400 2.400 1.600 peak 389 spectrum 1 weight 0.10000E+01 volume 0.78673E-03 ppm1 0.816 ppm2 7.901 CV 1 ASSI { 390} ( segid " " and resid 8 and name HD% ) (( segid " " and resid 8 and name HN )) 2.800 0.900 0.900 peak 390 spectrum 1 weight 0.10000E+01 volume 0.28695E-02 ppm1 7.142 ppm2 7.900 CV 1 ASSI { 391} ( segid " " and resid 8 and name HD% ) (( segid " " and resid 9 and name HN )) 3.900 1.900 1.900 peak 391 spectrum 1 weight 0.10000E+01 volume 0.16819E-02 ppm1 7.142 ppm2 8.644 CV 1 ASSI { 392} ( segid " " and resid 8 and name HE% ) (( segid " " and resid 8 and name HN )) 4.300 2.300 1.700 peak 392 spectrum 1 weight 0.10000E+01 volume 0.62777E-03 ppm1 7.410 ppm2 7.900 CV 1 ASSI { 393} (( segid " " and resid 8 and name HN )) (( segid " " and resid 9 and name HN )) 3.700 1.700 1.700 peak 393 spectrum 1 weight 0.10000E+01 volume 0.77669E-03 ppm1 7.907 ppm2 8.644 CV 1 ASSI { 394} (( segid " " and resid 7 and name HA )) ( segid " " and resid 8 and name HD% ) 4.500 2.500 1.500 peak 394 spectrum 1 weight 0.10000E+01 volume 0.42981E-03 ppm1 4.266 ppm2 7.146 CV 1 ASSI { 395} (( segid " " and resid 7 and name HD2 )) ( segid " " and resid 8 and name HD% ) 2.800 1.000 1.000 peak 395 spectrum 1 weight 0.10000E+01 volume 0.22112E-02 ppm1 3.616 ppm2 7.146 CV 1 ASSI { 396} (( segid " " and resid 7 and name HD3 )) ( segid " " and resid 8 and name HD% ) 3.900 1.900 1.900 peak 396 spectrum 1 weight 0.10000E+01 volume 0.18906E-02 ppm1 3.576 ppm2 7.146 CV 1 ASSI { 397} (( segid " " and resid 7 and name HA )) (( segid " " and resid 8 and name HN )) 2.600 0.900 0.900 peak 397 spectrum 1 weight 0.10000E+01 volume 0.42672E-02 ppm1 4.271 ppm2 7.900 CV 1 ASSI { 398} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 8 and name HN )) 2.700 0.900 0.900 peak 398 spectrum 1 weight 0.10000E+01 volume 0.17382E-02 ppm1 3.614 ppm2 7.900 CV 1 ASSI { 399} (( segid " " and resid 7 and name HD3 )) (( segid " " and resid 8 and name HN )) 4.100 2.100 1.900 peak 399 spectrum 1 weight 0.10000E+01 volume 0.94760E-03 ppm1 3.573 ppm2 7.900 CV 1 ASSI { 400} (( segid " " and resid 7 and name HD2 )) ( segid " " and resid 8 and name HE% ) 3.500 1.600 1.600 peak 400 spectrum 1 weight 0.10000E+01 volume 0.73154E-03 ppm1 3.614 ppm2 7.418 CV 1 ASSI { 401} (( segid " " and resid 7 and name HD3 )) ( segid " " and resid 8 and name HE% ) 4.700 2.800 1.300 peak 401 spectrum 1 weight 0.10000E+01 volume 0.48230E-03 ppm1 3.573 ppm2 7.418 CV 1 ASSI { 402} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 6 and name HN )) 4.200 2.200 1.800 peak 402 spectrum 1 weight 0.10000E+01 volume 0.59420E-03 ppm1 3.614 ppm2 8.438 CV 1 ASSI { 403} (( segid " " and resid 7 and name HD3 )) (( segid " " and resid 6 and name HN )) 3.100 1.200 1.200 peak 403 spectrum 1 weight 0.10000E+01 volume 0.73115E-03 ppm1 3.564 ppm2 8.438 CV 1 ASSI { 404} (( segid " " and resid 6 and name HA )) (( segid " " and resid 7 and name HD2 )) 2.200 2.200 3.800 peak 404 spectrum 1 weight 0.10000E+01 volume 0.90402E-02 ppm1 4.532 ppm2 3.621 CV 1 ASSI { 405} (( segid " " and resid 6 and name HA )) (( segid " " and resid 7 and name HD3 )) 2.300 2.300 3.700 peak 405 spectrum 1 weight 0.10000E+01 volume 0.91442E-02 ppm1 4.532 ppm2 3.561 CV 1 ASSI { 411} (( segid " " and resid 6 and name HG3 )) (( segid " " and resid 6 and name HN )) 3.700 1.700 1.700 peak 411 spectrum 1 weight 0.10000E+01 volume 0.11174E-02 ppm1 1.287 ppm2 8.439 CV 1 ASSI { 412} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HG3 )) 4.100 2.100 1.900 peak 412 spectrum 1 weight 0.10000E+01 volume 0.25967E-03 ppm1 4.527 ppm2 1.285 CV 1 ASSI { 413} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HE )) 3.600 1.600 1.600 peak 413 spectrum 1 weight 0.10000E+01 volume 0.90015E-03 ppm1 1.457 ppm2 7.091 CV 1 ASSI { 414} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 6 and name HE )) 3.700 1.700 1.700 peak 414 spectrum 1 weight 0.10000E+01 volume 0.62852E-03 ppm1 1.340 ppm2 7.091 CV 1 ASSI { 415} (( segid " " and resid 6 and name HG3 )) (( segid " " and resid 6 and name HE )) 4.100 2.100 1.900 peak 415 spectrum 1 weight 0.10000E+01 volume 0.53284E-03 ppm1 1.288 ppm2 7.091 CV 1 ASSI { 416} (( segid " " and resid 6 and name HD3 )) (( segid " " and resid 6 and name HB2 )) 3.000 1.100 1.100 peak 416 spectrum 1 weight 0.10000E+01 volume 0.21434E-02 ppm1 2.994 ppm2 1.522 CV 1 OR { 416} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 6 and name HB2 )) ASSI { 417} (( segid " " and resid 6 and name HD3 )) (( segid " " and resid 6 and name HB3 )) 3.600 1.600 1.600 peak 417 spectrum 1 weight 0.10000E+01 volume 0.12393E-02 ppm1 2.990 ppm2 1.458 CV 1 OR { 417} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 6 and name HB3 )) ASSI { 418} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 6 and name HG2 )) 2.700 0.900 0.900 peak 418 spectrum 1 weight 0.10000E+01 volume 0.32596E-02 ppm1 2.990 ppm2 1.334 CV 1 OR { 418} (( segid " " and resid 6 and name HD3 )) (( segid " " and resid 6 and name HG2 )) ASSI { 419} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 6 and name HG3 )) 2.900 1.100 1.100 peak 419 spectrum 1 weight 0.10000E+01 volume 0.18536E-02 ppm1 2.995 ppm2 1.285 CV 1 OR { 419} (( segid " " and resid 6 and name HD3 )) (( segid " " and resid 6 and name HG3 )) ASSI { 421} (( segid " " and resid 5 and name HA )) (( segid " " and resid 6 and name HN )) 2.100 0.500 0.500 peak 421 spectrum 1 weight 0.10000E+01 volume 0.12617E-01 ppm1 4.206 ppm2 8.438 CV 1 ASSI { 422} (( segid " " and resid 5 and name HN )) (( segid " " and resid 6 and name HN )) 3.700 1.700 1.700 peak 422 spectrum 1 weight 0.10000E+01 volume 0.20056E-02 ppm1 8.312 ppm2 8.438 CV 1 ASSI { 423} (( segid " " and resid 5 and name HD2 )) (( segid " " and resid 5 and name HG3 )) 2.500 0.800 0.800 peak 423 spectrum 1 weight 0.10000E+01 volume 0.39354E-02 ppm1 1.446 ppm2 1.360 CV 1 OR { 423} (( segid " " and resid 5 and name HD3 )) (( segid " " and resid 5 and name HG2 )) OR { 423} (( segid " " and resid 5 and name HD2 )) (( segid " " and resid 5 and name HG2 )) OR { 423} (( segid " " and resid 5 and name HD3 )) (( segid " " and resid 5 and name HG3 )) ASSI { 424} (( segid " " and resid 5 and name HB2 )) (( segid " " and resid 5 and name HG2 )) 2.600 0.800 0.800 peak 424 spectrum 1 weight 0.10000E+01 volume 0.44255E-02 ppm1 1.737 ppm2 1.360 CV 1 OR { 424} (( segid " " and resid 5 and name HB2 )) (( segid " " and resid 5 and name HG3 )) ASSI { 425} (( segid " " and resid 5 and name HB2 )) (( segid " " and resid 5 and name HB3 )) 1.800 0.400 0.400 peak 425 spectrum 1 weight 0.10000E+01 volume 0.84501E-02 ppm1 1.737 ppm2 1.665 CV 1 ASSI { 426} (( segid " " and resid 4 and name HA2 )) (( segid " " and resid 5 and name HN )) 2.300 0.700 0.700 peak 426 spectrum 1 weight 0.10000E+01 volume 0.11228E-01 ppm1 3.932 ppm2 8.314 CV 1 OR { 426} (( segid " " and resid 4 and name HA1 )) (( segid " " and resid 5 and name HN )) ASSI { 427} (( segid " " and resid 5 and name HN )) (( segid " " and resid 4 and name HN )) 3.500 1.500 1.500 peak 427 spectrum 1 weight 0.10000E+01 volume 0.15735E-02 ppm1 8.312 ppm2 8.573 CV 1 ASSI { 428} (( segid " " and resid 3 and name HA )) (( segid " " and resid 4 and name HN )) 2.500 0.800 0.800 peak 428 spectrum 1 weight 0.10000E+01 volume 0.38777E-02 ppm1 4.494 ppm2 8.574 CV 1 ASSI { 429} (( segid " " and resid 2 and name HA )) (( segid " " and resid 3 and name HN )) 3.100 1.200 1.200 peak 429 spectrum 1 weight 0.10000E+01 volume 0.19446E-02 ppm1 4.553 ppm2 8.718 CV 1 ASSI { 430} (( segid " " and resid 33 and name HA )) (( segid " " and resid 34 and name HN )) 2.300 0.700 0.700 peak 430 spectrum 1 weight 0.10000E+01 volume 0.77321E-02 ppm1 4.346 ppm2 8.415 CV 1 ASSI { 431} (( segid " " and resid 33 and name HB )) (( segid " " and resid 34 and name HN )) 4.200 2.200 1.800 peak 431 spectrum 1 weight 0.10000E+01 volume 0.76051E-03 ppm1 4.260 ppm2 8.414 CV 1 ASSI { 432} (( segid " " and resid 33 and name HN )) (( segid " " and resid 34 and name HN )) 3.500 1.600 1.600 peak 432 spectrum 1 weight 0.10000E+01 volume 0.17613E-02 ppm1 8.099 ppm2 8.415 CV 1 ASSI { 433} ( segid " " and resid 33 and name HG2%) (( segid " " and resid 34 and name HN )) 4.000 2.000 2.000 peak 433 spectrum 1 weight 0.10000E+01 volume 0.11131E-02 ppm1 1.225 ppm2 8.414 CV 1 ASSI { 437} (( segid " " and resid 32 and name HA )) (( segid " " and resid 33 and name HN )) 2.700 0.900 0.900 peak 437 spectrum 1 weight 0.10000E+01 volume 0.67792E-02 ppm1 4.676 ppm2 8.099 CV 1 ASSI { 438} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 33 and name HN )) 2.900 1.000 1.000 peak 438 spectrum 1 weight 0.10000E+01 volume 0.26982E-02 ppm1 2.716 ppm2 8.099 CV 1 OR { 438} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 33 and name HN )) ASSI { 439} (( segid " " and resid 33 and name HN )) (( segid " " and resid 32 and name HN )) 3.100 1.200 1.200 peak 439 spectrum 1 weight 0.10000E+01 volume 0.28799E-02 ppm1 8.099 ppm2 8.587 CV 1 ASSI { 440} (( segid " " and resid 34 and name HA )) (( segid " " and resid 35 and name HN )) 2.700 0.900 0.900 peak 440 spectrum 1 weight 0.10000E+01 volume 0.40050E-02 ppm1 4.440 ppm2 8.025 CV 1 ASSI { 441} (( segid " " and resid 34 and name HB2 )) (( segid " " and resid 35 and name HN )) 4.000 2.000 2.000 peak 441 spectrum 1 weight 0.10000E+01 volume 0.51279E-03 ppm1 1.656 ppm2 8.023 CV 1 OR { 441} (( segid " " and resid 34 and name HB3 )) (( segid " " and resid 35 and name HN )) ASSI { 442} (( segid " " and resid 35 and name HN )) (( segid " " and resid 34 and name HN )) 3.100 1.200 1.200 peak 442 spectrum 1 weight 0.10000E+01 volume 0.17031E-02 ppm1 8.022 ppm2 8.415 CV 1 ASSI { 443} ( segid " " and resid 31 and name HG2%) (( segid " " and resid 32 and name HN )) 3.400 1.400 1.400 peak 443 spectrum 1 weight 0.10000E+01 volume 0.15769E-02 ppm1 1.227 ppm2 8.586 CV 1 ASSI { 444} (( segid " " and resid 31 and name HA )) (( segid " " and resid 32 and name HN )) 2.900 1.000 1.000 peak 444 spectrum 1 weight 0.10000E+01 volume 0.38179E-02 ppm1 4.315 ppm2 8.586 CV 1 ASSI { 445} (( segid " " and resid 31 and name HN )) (( segid " " and resid 32 and name HN )) 2.500 0.800 0.800 peak 445 spectrum 1 weight 0.10000E+01 volume 0.54171E-02 ppm1 7.980 ppm2 8.587 CV 1 ASSI { 446} (( segid " " and resid 30 and name HA )) (( segid " " and resid 31 and name HN )) 2.600 0.900 0.900 peak 446 spectrum 1 weight 0.10000E+01 volume 0.50466E-02 ppm1 4.788 ppm2 7.980 CV 1 ASSI { 447} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 31 and name HN )) 3.300 1.300 1.300 peak 447 spectrum 1 weight 0.10000E+01 volume 0.10557E-02 ppm1 3.333 ppm2 7.982 CV 1 ASSI { 448} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 31 and name HN )) 3.900 1.900 1.900 peak 448 spectrum 1 weight 0.10000E+01 volume 0.10518E-02 ppm1 3.246 ppm2 7.978 CV 1 ASSI { 449} (( segid " " and resid 30 and name HN )) (( segid " " and resid 31 and name HN )) 2.500 0.800 0.800 peak 449 spectrum 1 weight 0.10000E+01 volume 0.37122E-02 ppm1 7.373 ppm2 7.982 CV 1 ASSI { 450} (( segid " " and resid 30 and name HD2 )) (( segid " " and resid 30 and name HN )) 2.900 1.000 1.000 peak 450 spectrum 1 weight 0.10000E+01 volume 0.24767E-02 ppm1 6.827 ppm2 7.373 CV 1 ASSI { 451} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HD2 )) 2.600 0.800 0.800 peak 451 spectrum 1 weight 0.10000E+01 volume 0.29223E-02 ppm1 3.333 ppm2 6.830 CV 1 ASSI { 452} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HD2 )) 3.100 1.200 1.200 peak 452 spectrum 1 weight 0.10000E+01 volume 0.49117E-02 ppm1 3.246 ppm2 6.831 CV 1 ASSI { 453} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HD2 )) 4.200 2.200 1.800 peak 453 spectrum 1 weight 0.10000E+01 volume 0.98892E-03 ppm1 4.788 ppm2 6.830 CV 1 ASSI { 454} (( segid " " and resid 30 and name HD2 )) (( segid " " and resid 30 and name HE1 )) 3.700 1.700 1.700 peak 454 spectrum 1 weight 0.10000E+01 volume 0.56332E-03 ppm1 6.826 ppm2 8.132 CV 1 ASSI { 455} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HE1 )) 4.700 2.800 1.300 peak 455 spectrum 1 weight 0.10000E+01 volume 0.58107E-03 ppm1 4.793 ppm2 8.132 CV 1 ASSI { 456} (( segid " " and resid 29 and name HA )) (( segid " " and resid 30 and name HN )) 2.900 1.000 1.000 peak 456 spectrum 1 weight 0.10000E+01 volume 0.32133E-02 ppm1 3.889 ppm2 7.376 CV 1 ASSI { 457} (( segid " " and resid 30 and name HN )) (( segid " " and resid 29 and name HN )) 2.400 0.700 0.700 peak 457 spectrum 1 weight 0.10000E+01 volume 0.49309E-02 ppm1 7.373 ppm2 8.006 CV 1 ASSI { 458} ( segid " " and resid 29 and name HG1%) (( segid " " and resid 29 and name HN )) 2.500 0.800 0.800 peak 458 spectrum 1 weight 0.10000E+01 volume 0.42172E-02 ppm1 0.682 ppm2 8.004 CV 1 ASSI { 459} ( segid " " and resid 29 and name HG2%) (( segid " " and resid 29 and name HN )) 2.500 0.800 0.800 peak 459 spectrum 1 weight 0.10000E+01 volume 0.40589E-02 ppm1 0.540 ppm2 8.004 CV 1 ASSI { 460} (( segid " " and resid 29 and name HB )) (( segid " " and resid 30 and name HN )) 4.000 2.000 2.000 peak 460 spectrum 1 weight 0.10000E+01 volume 0.11872E-02 ppm1 1.966 ppm2 7.376 CV 1 ASSI { 461} ( segid " " and resid 29 and name HG1%) (( segid " " and resid 30 and name HN )) 4.200 2.200 1.800 peak 461 spectrum 1 weight 0.10000E+01 volume 0.19847E-02 ppm1 0.682 ppm2 7.374 CV 1 ASSI { 462} ( segid " " and resid 29 and name HG2%) (( segid " " and resid 30 and name HN )) 2.500 0.800 0.800 peak 462 spectrum 1 weight 0.10000E+01 volume 0.28930E-02 ppm1 0.540 ppm2 7.374 CV 1 ASSI { 466} ( segid " " and resid 29 and name HG1%) (( segid " " and resid 30 and name HD2 )) 4.300 2.300 1.700 peak 466 spectrum 1 weight 0.10000E+01 volume 0.11270E-02 ppm1 0.682 ppm2 6.830 CV 1 ASSI { 467} ( segid " " and resid 29 and name HG2%) (( segid " " and resid 30 and name HD2 )) 3.400 1.500 1.500 peak 467 spectrum 1 weight 0.10000E+01 volume 0.94647E-03 ppm1 0.540 ppm2 6.828 CV 1 ASSI { 468} ( segid " " and resid 29 and name HG1%) (( segid " " and resid 30 and name HE1 )) 4.800 2.800 1.200 peak 468 spectrum 1 weight 0.10000E+01 volume 0.41168E-03 ppm1 0.682 ppm2 8.134 CV 1 ASSI { 469} ( segid " " and resid 29 and name HG2%) (( segid " " and resid 30 and name HE1 )) 3.000 1.100 1.100 peak 469 spectrum 1 weight 0.10000E+01 volume 0.14110E-02 ppm1 0.540 ppm2 8.132 CV 1 ASSI { 470} (( segid " " and resid 28 and name HA )) (( segid " " and resid 29 and name HN )) 3.100 1.200 1.200 peak 470 spectrum 1 weight 0.10000E+01 volume 0.17938E-02 ppm1 4.085 ppm2 8.009 CV 1 ASSI { 471} (( segid " " and resid 28 and name HN )) (( segid " " and resid 29 and name HN )) 2.800 0.900 0.900 peak 471 spectrum 1 weight 0.10000E+01 volume 0.23667E-02 ppm1 7.034 ppm2 8.006 CV 1 ASSI { 472} (( segid " " and resid 28 and name HE3 )) (( segid " " and resid 28 and name HB3 )) 3.600 1.600 1.600 peak 472 spectrum 1 weight 0.10000E+01 volume 0.97887E-03 ppm1 2.981 ppm2 1.765 CV 1 OR { 472} (( segid " " and resid 28 and name HE2 )) (( segid " " and resid 28 and name HB3 )) ASSI { 473} (( segid " " and resid 28 and name HE2 )) (( segid " " and resid 28 and name HD3 )) 2.600 0.900 0.900 peak 473 spectrum 1 weight 0.10000E+01 volume 0.39084E-02 ppm1 2.981 ppm2 1.676 CV 1 OR { 473} (( segid " " and resid 28 and name HE3 )) (( segid " " and resid 28 and name HD2 )) OR { 473} (( segid " " and resid 28 and name HE2 )) (( segid " " and resid 28 and name HD2 )) OR { 473} (( segid " " and resid 28 and name HE3 )) (( segid " " and resid 28 and name HD3 )) ASSI { 474} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HG2 )) 3.300 1.400 1.400 peak 474 spectrum 1 weight 0.10000E+01 volume 0.17826E-02 ppm1 1.889 ppm2 1.578 CV 1 ASSI { 475} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HG3 )) 2.400 0.700 0.700 peak 475 spectrum 1 weight 0.10000E+01 volume 0.37330E-02 ppm1 1.889 ppm2 1.467 CV 1 ASSI { 476} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 29 and name HN )) 4.300 2.400 1.700 peak 476 spectrum 1 weight 0.10000E+01 volume 0.50044E-03 ppm1 1.889 ppm2 8.007 CV 1 ASSI { 477} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 29 and name HN )) 3.800 1.800 1.800 peak 477 spectrum 1 weight 0.10000E+01 volume 0.13219E-02 ppm1 1.765 ppm2 8.007 CV 1 ASSI { 478} ( segid " " and resid 29 and name HG1%) (( segid " " and resid 28 and name HN )) 4.600 2.700 1.400 peak 478 spectrum 1 weight 0.10000E+01 volume 0.64126E-03 ppm1 0.682 ppm2 7.036 CV 1 ASSI { 479} ( segid " " and resid 29 and name HG2%) (( segid " " and resid 28 and name HN )) 4.500 2.500 1.500 peak 479 spectrum 1 weight 0.10000E+01 volume 0.45451E-03 ppm1 0.540 ppm2 7.036 CV 1 ASSI { 482} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HN )) 2.400 0.700 0.700 peak 482 spectrum 1 weight 0.10000E+01 volume 0.46456E-02 ppm1 3.065 ppm2 8.196 CV 1 ASSI { 484} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HN )) 3.100 1.200 1.200 peak 484 spectrum 1 weight 0.10000E+01 volume 0.56254E-02 ppm1 1.834 ppm2 7.840 CV 1 ASSI { 485} (( segid " " and resid 26 and name HN )) (( segid " " and resid 25 and name HN )) 2.500 0.800 0.800 peak 485 spectrum 1 weight 0.10000E+01 volume 0.43599E-02 ppm1 7.276 ppm2 7.838 CV 1 ASSI { 486} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HN )) 2.200 0.600 0.600 peak 486 spectrum 1 weight 0.10000E+01 volume 0.51549E-02 ppm1 1.395 ppm2 8.196 CV 1 ASSI { 487} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HN )) 4.000 2.000 2.000 peak 487 spectrum 1 weight 0.10000E+01 volume 0.93373E-03 ppm1 1.167 ppm2 8.196 CV 1 ASSI { 488} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 20 and name HN )) 2.500 0.800 0.800 peak 488 spectrum 1 weight 0.10000E+01 volume 0.20704E-02 ppm1 1.095 ppm2 8.196 CV 1 OR { 488} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 20 and name HN )) ASSI { 489} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HN )) 4.600 2.600 1.400 peak 489 spectrum 1 weight 0.10000E+01 volume 0.59033E-03 ppm1 1.598 ppm2 8.196 CV 1 OR { 489} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HN )) ASSI { 492} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HB3 )) 1.800 0.400 0.400 peak 492 spectrum 1 weight 0.10000E+01 volume 0.96847E-02 ppm1 1.391 ppm2 1.172 CV 1 ASSI { 493} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HG2 )) 2.500 0.800 0.800 peak 493 spectrum 1 weight 0.10000E+01 volume 0.39741E-02 ppm1 1.172 ppm2 1.092 CV 1 OR { 493} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HG3 )) ASSI { 496} ( segid " " and resid 19 and name HG2%) (( segid " " and resid 20 and name HN )) 3.800 1.800 1.800 peak 496 spectrum 1 weight 0.10000E+01 volume 0.17887E-02 ppm1 1.251 ppm2 8.193 CV 1 ASSI { 497} (( segid " " and resid 19 and name HB )) (( segid " " and resid 20 and name HN )) 2.200 0.600 0.600 peak 497 spectrum 1 weight 0.10000E+01 volume 0.77321E-02 ppm1 4.418 ppm2 8.196 CV 1 ASSI { 498} (( segid " " and resid 19 and name HA )) (( segid " " and resid 20 and name HN )) 1.800 0.400 0.400 peak 498 spectrum 1 weight 0.10000E+01 volume 0.12339E-01 ppm1 4.713 ppm2 8.196 CV 1 ASSI { 499} (( segid " " and resid 20 and name HA )) (( segid " " and resid 21 and name HN )) 3.300 1.300 1.300 peak 499 spectrum 1 weight 0.10000E+01 volume 0.10954E-02 ppm1 3.060 ppm2 8.557 CV 1 ASSI { 500} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 21 and name HN )) 2.300 0.700 0.700 peak 500 spectrum 1 weight 0.10000E+01 volume 0.50313E-02 ppm1 1.395 ppm2 8.557 CV 1 ASSI { 501} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 21 and name HN )) 3.500 1.600 1.600 peak 501 spectrum 1 weight 0.10000E+01 volume 0.15777E-02 ppm1 1.167 ppm2 8.556 CV 1 ASSI { 502} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 21 and name HN )) 4.200 2.200 1.800 peak 502 spectrum 1 weight 0.10000E+01 volume 0.94995E-03 ppm1 1.095 ppm2 8.557 CV 1 OR { 502} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 21 and name HN )) ASSI { 503} (( segid " " and resid 20 and name HN )) (( segid " " and resid 21 and name HN )) 2.300 0.700 0.700 peak 503 spectrum 1 weight 0.10000E+01 volume 0.40550E-02 ppm1 8.194 ppm2 8.558 CV 1 ASSI { 504} (( segid " " and resid 21 and name HA )) (( segid " " and resid 20 and name HN )) 3.600 1.600 1.600 peak 504 spectrum 1 weight 0.10000E+01 volume 0.23494E-02 ppm1 4.058 ppm2 8.193 CV 1 ASSI { 505} ( segid " " and resid 21 and name HB% ) (( segid " " and resid 22 and name HN )) 2.800 1.000 1.000 peak 505 spectrum 1 weight 0.10000E+01 volume 0.33738E-02 ppm1 1.301 ppm2 8.061 CV 1 ASSI { 506} (( segid " " and resid 21 and name HA )) (( segid " " and resid 22 and name HN )) 3.300 1.300 1.300 peak 506 spectrum 1 weight 0.10000E+01 volume 0.16668E-02 ppm1 4.058 ppm2 8.062 CV 1 ASSI { 507} (( segid " " and resid 22 and name HN )) (( segid " " and resid 21 and name HN )) 2.700 0.900 0.900 peak 507 spectrum 1 weight 0.10000E+01 volume 0.25932E-02 ppm1 8.062 ppm2 8.558 CV 1 ASSI { 511} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 23 and name HN )) 3.500 1.500 1.500 peak 511 spectrum 1 weight 0.10000E+01 volume 0.15715E-02 ppm1 2.884 ppm2 7.585 CV 1 ASSI { 512} (( segid " " and resid 22 and name HA )) (( segid " " and resid 23 and name HN )) 3.100 1.200 1.200 peak 512 spectrum 1 weight 0.10000E+01 volume 0.17749E-02 ppm1 4.418 ppm2 7.585 CV 1 ASSI { 513} (( segid " " and resid 23 and name HN )) (( segid " " and resid 22 and name HN )) 2.400 0.700 0.700 peak 513 spectrum 1 weight 0.10000E+01 volume 0.35984E-02 ppm1 7.585 ppm2 8.062 CV 1 ASSI { 514} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 24 and name HN )) 3.600 1.600 1.600 peak 514 spectrum 1 weight 0.10000E+01 volume 0.29756E-02 ppm1 3.124 ppm2 8.449 CV 1 ASSI { 515} (( segid " " and resid 23 and name HA )) (( segid " " and resid 24 and name HN )) 3.300 1.400 1.400 peak 515 spectrum 1 weight 0.10000E+01 volume 0.13863E-02 ppm1 3.021 ppm2 8.449 CV 1 ASSI { 516} ( segid " " and resid 24 and name HB% ) (( segid " " and resid 23 and name HN )) 6.000 4.500 0.000 peak 516 spectrum 1 weight 0.10000E+01 volume 0.15665E-03 ppm1 1.390 ppm2 7.587 CV 1 ASSI { 517} (( segid " " and resid 23 and name HN )) (( segid " " and resid 24 and name HN )) 2.400 0.700 0.700 peak 517 spectrum 1 weight 0.10000E+01 volume 0.49852E-02 ppm1 7.585 ppm2 8.451 CV 1 ASSI { 518} (( segid " " and resid 24 and name HA )) (( segid " " and resid 25 and name HN )) 3.400 1.500 1.500 peak 518 spectrum 1 weight 0.10000E+01 volume 0.14616E-02 ppm1 4.054 ppm2 7.840 CV 1 ASSI { 519} ( segid " " and resid 24 and name HB% ) (( segid " " and resid 25 and name HN )) 2.400 0.700 0.700 peak 519 spectrum 1 weight 0.10000E+01 volume 0.63200E-02 ppm1 1.392 ppm2 7.840 CV 1 ASSI { 520} (( segid " " and resid 25 and name HN )) (( segid " " and resid 24 and name HN )) 2.600 0.800 0.800 peak 520 spectrum 1 weight 0.10000E+01 volume 0.43407E-02 ppm1 7.842 ppm2 8.451 CV 1 ASSI { 523} (( segid " " and resid 25 and name HA )) (( segid " " and resid 26 and name HN )) 3.100 1.200 1.200 peak 523 spectrum 1 weight 0.10000E+01 volume 0.16167E-02 ppm1 3.970 ppm2 7.276 CV 1 ASSI { 524} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 26 and name HN )) 4.200 2.200 1.800 peak 524 spectrum 1 weight 0.10000E+01 volume 0.55058E-03 ppm1 1.834 ppm2 7.275 CV 1 ASSI { 525} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 26 and name HN )) 4.100 2.100 1.900 peak 525 spectrum 1 weight 0.10000E+01 volume 0.76973E-03 ppm1 1.770 ppm2 7.276 CV 1 ASSI { 526} (( segid " " and resid 25 and name HD3 )) (( segid " " and resid 25 and name HN )) 4.700 2.700 1.300 peak 526 spectrum 1 weight 0.10000E+01 volume 0.57954E-03 ppm1 3.206 ppm2 7.838 CV 1 OR { 526} (( segid " " and resid 25 and name HD2 )) (( segid " " and resid 25 and name HN )) ASSI { 527} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 25 and name HN )) 4.600 2.600 1.400 peak 527 spectrum 1 weight 0.10000E+01 volume 0.68871E-03 ppm1 2.925 ppm2 7.840 CV 1 ASSI { 528} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HD2 )) 4.600 2.600 1.400 peak 528 spectrum 1 weight 0.10000E+01 volume 0.50814E-03 ppm1 4.153 ppm2 6.983 CV 1 ASSI { 529} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HD2 )) 3.400 1.400 1.400 peak 529 spectrum 1 weight 0.10000E+01 volume 0.30940E-02 ppm1 2.925 ppm2 6.986 CV 1 ASSI { 530} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HD2 )) 2.900 1.000 1.000 peak 530 spectrum 1 weight 0.10000E+01 volume 0.16965E-02 ppm1 2.662 ppm2 6.984 CV 1 ASSI { 531} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HE1 )) 5.100 3.300 0.900 peak 531 spectrum 1 weight 0.10000E+01 volume 0.33722E-03 ppm1 2.662 ppm2 7.994 CV 1 ASSI { 532} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HN )) 2.500 0.800 0.800 peak 532 spectrum 1 weight 0.10000E+01 volume 0.41672E-02 ppm1 3.865 ppm2 8.190 CV 1 ASSI { 533} (( segid " " and resid 27 and name HA )) (( segid " " and resid 28 and name HN )) 3.200 1.300 1.300 peak 533 spectrum 1 weight 0.10000E+01 volume 0.11791E-02 ppm1 3.865 ppm2 7.033 CV 1 ASSI { 534} (( segid " " and resid 28 and name HN )) (( segid " " and resid 27 and name HN )) 2.800 1.000 1.000 peak 534 spectrum 1 weight 0.10000E+01 volume 0.20303E-02 ppm1 7.032 ppm2 8.191 CV 1 ASSI { 535} (( segid " " and resid 26 and name HN )) (( segid " " and resid 27 and name HN )) 2.400 0.700 0.700 peak 535 spectrum 1 weight 0.10000E+01 volume 0.43290E-02 ppm1 7.276 ppm2 8.191 CV 1 ASSI { 538} (( segid " " and resid 26 and name HA )) (( segid " " and resid 27 and name HN )) 3.600 1.600 1.600 peak 538 spectrum 1 weight 0.10000E+01 volume 0.87702E-03 ppm1 4.155 ppm2 8.192 CV 1 ASSI { 539} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 27 and name HN )) 3.600 1.600 1.600 peak 539 spectrum 1 weight 0.10000E+01 volume 0.27445E-02 ppm1 2.931 ppm2 8.192 CV 1 ASSI { 540} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 27 and name HN )) 2.900 1.000 1.000 peak 540 spectrum 1 weight 0.10000E+01 volume 0.13732E-02 ppm1 2.666 ppm2 8.191 CV 1 ASSI { 542} (( segid " " and resid 27 and name HA )) ( segid " " and resid 27 and name HD1%) 2.500 0.800 0.800 peak 542 spectrum 1 weight 0.10000E+01 volume 0.37727E-02 ppm1 3.868 ppm2 1.159 CV 1 OR { 542} (( segid " " and resid 27 and name HA )) ( segid " " and resid 27 and name HD2%) ASSI { 544} (( segid " " and resid 27 and name HG )) (( segid " " and resid 27 and name HB3 )) 3.000 1.100 1.100 peak 544 spectrum 1 weight 0.10000E+01 volume 0.11996E-02 ppm1 2.004 ppm2 1.759 CV 1 ASSI { 545} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 27 and name HB3 )) 1.700 0.400 0.500 peak 545 spectrum 1 weight 0.10000E+01 volume 0.11112E-01 ppm1 1.943 ppm2 1.759 CV 1 ASSI { 546} (( segid " " and resid 27 and name HB2 )) ( segid " " and resid 27 and name HD1%) 2.300 0.700 0.700 peak 546 spectrum 1 weight 0.10000E+01 volume 0.77786E-02 ppm1 1.941 ppm2 1.159 CV 1 OR { 546} (( segid " " and resid 27 and name HB2 )) ( segid " " and resid 27 and name HD2%) ASSI { 547} (( segid " " and resid 27 and name HB3 )) ( segid " " and resid 27 and name HD2%) 2.500 0.800 0.800 peak 547 spectrum 1 weight 0.10000E+01 volume 0.71341E-02 ppm1 1.761 ppm2 1.160 CV 1 OR { 547} (( segid " " and resid 27 and name HB3 )) ( segid " " and resid 27 and name HD1%) ASSI { 548} (( segid " " and resid 20 and name HE2 )) (( segid " " and resid 20 and name HG2 )) 2.900 1.100 1.100 peak 548 spectrum 1 weight 0.10000E+01 volume 0.23741E-02 ppm1 2.962 ppm2 1.091 CV 1 OR { 548} (( segid " " and resid 20 and name HE3 )) (( segid " " and resid 20 and name HG2 )) OR { 548} (( segid " " and resid 20 and name HE3 )) (( segid " " and resid 20 and name HG3 )) OR { 548} (( segid " " and resid 20 and name HE2 )) (( segid " " and resid 20 and name HG3 )) ASSI { 549} (( segid " " and resid 20 and name HE2 )) (( segid " " and resid 20 and name HB3 )) 4.300 2.300 1.700 peak 549 spectrum 1 weight 0.10000E+01 volume 0.45569E-03 ppm1 2.964 ppm2 1.172 CV 1 OR { 549} (( segid " " and resid 20 and name HE3 )) (( segid " " and resid 20 and name HB3 )) ASSI { 550} (( segid " " and resid 20 and name HE3 )) (( segid " " and resid 20 and name HD2 )) 2.900 1.000 1.000 peak 550 spectrum 1 weight 0.10000E+01 volume 0.21541E-02 ppm1 2.960 ppm2 1.594 CV 1 OR { 550} (( segid " " and resid 20 and name HE2 )) (( segid " " and resid 20 and name HD3 )) OR { 550} (( segid " " and resid 20 and name HE2 )) (( segid " " and resid 20 and name HD2 )) OR { 550} (( segid " " and resid 20 and name HE3 )) (( segid " " and resid 20 and name HD3 )) ASSI { 551} (( segid " " and resid 20 and name HE3 )) (( segid " " and resid 20 and name HB2 )) 3.800 1.800 1.800 peak 551 spectrum 1 weight 0.10000E+01 volume 0.15164E-02 ppm1 2.962 ppm2 1.391 CV 1 OR { 551} (( segid " " and resid 20 and name HE2 )) (( segid " " and resid 20 and name HB2 )) ASSI { 552} (( segid " " and resid 20 and name HG2 )) ( segid " " and resid 20 and name HZ% ) 6.000 4.500 0.000 peak 552 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.095 ppm2 7.675 CV 1 OR { 552} (( segid " " and resid 20 and name HG3 )) ( segid " " and resid 20 and name HZ% ) ASSI { 553} (( segid " " and resid 20 and name HB3 )) ( segid " " and resid 20 and name HZ% ) 6.000 4.500 0.000 peak 553 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.167 ppm2 7.674 CV 1 ASSI { 554} (( segid " " and resid 20 and name HB2 )) ( segid " " and resid 20 and name HZ% ) 6.000 4.500 0.000 peak 554 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.395 ppm2 7.674 CV 1 ASSI { 555} (( segid " " and resid 20 and name HD3 )) ( segid " " and resid 20 and name HZ% ) 6.000 4.500 0.000 peak 555 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.598 ppm2 7.672 CV 1 OR { 555} (( segid " " and resid 20 and name HD2 )) ( segid " " and resid 20 and name HZ% ) ASSI { 556} (( segid " " and resid 20 and name HE2 )) ( segid " " and resid 20 and name HZ% ) 4.300 4.300 1.700 peak 556 spectrum 1 weight 0.10000E+01 volume 0.19600E-03 ppm1 2.963 ppm2 7.672 CV 1 OR { 556} (( segid " " and resid 20 and name HE3 )) ( segid " " and resid 20 and name HZ% ) ASSI { 558} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 14 and name HB3 )) 1.500 0.300 0.700 peak 558 spectrum 1 weight 0.10000E+01 volume 0.33614E-01 ppm1 2.214 ppm2 1.623 CV 1 ASSI { 559} (( segid " " and resid 23 and name HB3 )) (( segid " " and resid 23 and name HN )) 2.400 0.700 0.700 peak 559 spectrum 1 weight 0.10000E+01 volume 0.49966E-02 ppm1 2.542 ppm2 7.586 CV 1 ASSI { 560} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HB3 )) 1.900 0.500 0.500 peak 560 spectrum 1 weight 0.10000E+01 volume 0.50235E-02 ppm1 2.936 ppm2 2.668 CV 1 ASSI { 563} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 17 and name HZ )) 2.900 1.000 1.000 peak 563 spectrum 1 weight 0.10000E+01 volume 0.28066E-02 ppm1 3.409 ppm2 6.180 CV 1 ASSI { 564} (( segid " " and resid 23 and name HB3 )) (( segid " " and resid 24 and name HN )) 2.800 1.000 1.000 peak 564 spectrum 1 weight 0.10000E+01 volume 0.18899E-02 ppm1 2.542 ppm2 8.452 CV 1 ASSI { 566} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 22 and name HD21)) 3.400 1.400 1.400 peak 566 spectrum 1 weight 0.10000E+01 volume 0.13284E-02 ppm1 2.884 ppm2 7.520 CV 1 ASSI { 567} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 22 and name HD22)) 3.300 1.400 1.400 peak 567 spectrum 1 weight 0.10000E+01 volume 0.35331E-02 ppm1 2.884 ppm2 7.222 CV 1 ASSI { 568} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HD21)) 3.900 1.900 1.900 peak 568 spectrum 1 weight 0.10000E+01 volume 0.11332E-02 ppm1 4.418 ppm2 7.518 CV 1 ASSI { 569} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HD22)) 4.000 2.000 2.000 peak 569 spectrum 1 weight 0.10000E+01 volume 0.96113E-03 ppm1 4.418 ppm2 7.219 CV 1 ASSI { 570} (( segid " " and resid 22 and name HD22)) (( segid " " and resid 22 and name HN )) 3.600 1.600 1.600 peak 570 spectrum 1 weight 0.10000E+01 volume 0.13273E-02 ppm1 7.221 ppm2 8.062 CV 1 ASSI { 571} (( segid " " and resid 22 and name HD22)) (( segid " " and resid 22 and name HD21)) 1.500 0.300 0.700 peak 571 spectrum 1 weight 0.10000E+01 volume 0.21152E-01 ppm1 7.221 ppm2 7.518 CV 1 ASSI { 572} (( segid " " and resid 4 and name HN )) (( segid " " and resid 3 and name HN )) 4.400 2.500 1.600 peak 572 spectrum 1 weight 0.10000E+01 volume 0.31793E-03 ppm1 8.576 ppm2 8.717 CV 1 ASSI { 573} (( segid " " and resid 3 and name HB3 )) (( segid " " and resid 4 and name HN )) 5.000 3.100 1.000 peak 573 spectrum 1 weight 0.10000E+01 volume 0.15781E-03 ppm1 3.879 ppm2 8.574 CV 1 ASSI { 574} (( segid " " and resid 3 and name HB2 )) (( segid " " and resid 4 and name HN )) 3.600 1.600 1.600 peak 574 spectrum 1 weight 0.10000E+01 volume 0.65631E-03 ppm1 3.906 ppm2 8.573 CV 1 ASSI { 575} (( segid " " and resid 4 and name HA1 )) (( segid " " and resid 6 and name HN )) 4.700 2.800 1.300 peak 575 spectrum 1 weight 0.10000E+01 volume 0.59264E-03 ppm1 3.932 ppm2 8.438 CV 1 OR { 575} (( segid " " and resid 4 and name HA2 )) (( segid " " and resid 6 and name HN )) ASSI { 576} (( segid " " and resid 5 and name HD2 )) (( segid " " and resid 8 and name HN )) 6.000 5.600 0.000 peak 576 spectrum 1 weight 0.10000E+01 volume 0.81796E-04 ppm1 1.446 ppm2 7.901 CV 1 OR { 576} (( segid " " and resid 5 and name HD3 )) (( segid " " and resid 8 and name HN )) ASSI { 577} (( segid " " and resid 5 and name HG3 )) (( segid " " and resid 8 and name HN )) 6.000 6.000 0.000 peak 577 spectrum 1 weight 0.10000E+01 volume 0.44373E-04 ppm1 1.360 ppm2 7.901 CV 1 OR { 577} (( segid " " and resid 5 and name HG2 )) (( segid " " and resid 8 and name HN )) ASSI { 578} (( segid " " and resid 13 and name HA )) (( segid " " and resid 15 and name HN )) 5.100 3.200 0.900 peak 578 spectrum 1 weight 0.10000E+01 volume 0.37079E-03 ppm1 5.131 ppm2 8.317 CV 1 ASSI { 580} (( segid " " and resid 13 and name HB3 )) (( segid " " and resid 15 and name HN )) 5.300 3.500 0.700 peak 580 spectrum 1 weight 0.10000E+01 volume 0.29671E-03 ppm1 2.836 ppm2 8.319 CV 1 ASSI { 581} ( segid " " and resid 16 and name HB% ) (( segid " " and resid 15 and name HN )) 5.100 3.300 0.900 peak 581 spectrum 1 weight 0.10000E+01 volume 0.34803E-03 ppm1 1.271 ppm2 8.319 CV 1 ASSI { 582} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 15 and name HN )) 5.900 4.400 0.100 peak 582 spectrum 1 weight 0.10000E+01 volume 0.13466E-03 ppm1 0.816 ppm2 8.318 CV 1 ASSI { 583} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 14 and name HN )) 4.800 2.900 1.200 peak 583 spectrum 1 weight 0.10000E+01 volume 0.59651E-03 ppm1 0.816 ppm2 8.266 CV 1 ASSI { 584} ( segid " " and resid 9 and name HG2%) (( segid " " and resid 15 and name HN )) 4.900 3.000 1.100 peak 584 spectrum 1 weight 0.10000E+01 volume 0.13543E-03 ppm1 0.757 ppm2 8.317 CV 1 ASSI { 585} ( segid " " and resid 9 and name HG2%) (( segid " " and resid 14 and name HN )) 4.300 2.300 1.700 peak 585 spectrum 1 weight 0.10000E+01 volume 0.93025E-03 ppm1 0.757 ppm2 8.266 CV 1 ASSI { 586} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 15 and name HN )) 4.300 2.300 1.700 peak 586 spectrum 1 weight 0.10000E+01 volume 0.41672E-03 ppm1 2.225 ppm2 8.317 CV 1 ASSI { 587} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 15 and name HN )) 2.300 0.700 0.700 peak 587 spectrum 1 weight 0.10000E+01 volume 0.18131E-02 ppm1 3.041 ppm2 8.318 CV 1 ASSI { 588} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 14 and name HN )) 3.600 1.700 1.700 peak 588 spectrum 1 weight 0.10000E+01 volume 0.10580E-02 ppm1 3.041 ppm2 8.265 CV 1 ASSI { 589} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 15 and name HN )) 3.400 1.400 1.400 peak 589 spectrum 1 weight 0.10000E+01 volume 0.19326E-02 ppm1 3.425 ppm2 8.317 CV 1 ASSI { 590} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 14 and name HN )) 4.800 2.900 1.200 peak 590 spectrum 1 weight 0.10000E+01 volume 0.10298E-02 ppm1 3.425 ppm2 8.266 CV 1 ASSI { 591} ( segid " " and resid 17 and name HE% ) (( segid " " and resid 15 and name HN )) 4.900 3.000 1.100 peak 591 spectrum 1 weight 0.10000E+01 volume 0.36770E-03 ppm1 6.863 ppm2 8.317 CV 1 ASSI { 593} (( segid " " and resid 15 and name HN )) (( segid " " and resid 10 and name HN )) 4.000 2.000 2.000 peak 593 spectrum 1 weight 0.10000E+01 volume 0.36578E-03 ppm1 8.317 ppm2 9.404 CV 1 ASSI { 594} (( segid " " and resid 14 and name HN )) (( segid " " and resid 10 and name HN )) 5.100 3.200 0.900 peak 594 spectrum 1 weight 0.10000E+01 volume 0.46108E-03 ppm1 8.266 ppm2 9.404 CV 1 ASSI { 595} (( segid " " and resid 5 and name HB2 )) (( segid " " and resid 6 and name HN )) 3.300 1.400 1.400 peak 595 spectrum 1 weight 0.10000E+01 volume 0.17328E-02 ppm1 1.737 ppm2 8.438 CV 1 ASSI { 596} (( segid " " and resid 5 and name HB3 )) (( segid " " and resid 6 and name HN )) 4.000 2.000 2.000 peak 596 spectrum 1 weight 0.10000E+01 volume 0.61503E-03 ppm1 1.665 ppm2 8.438 CV 1 ASSI { 597} (( segid " " and resid 8 and name HN )) (( segid " " and resid 17 and name HN )) 3.200 1.300 1.300 peak 597 spectrum 1 weight 0.10000E+01 volume 0.14523E-02 ppm1 7.907 ppm2 9.062 CV 1 ASSI { 598} ( segid " " and resid 8 and name HD% ) (( segid " " and resid 17 and name HN )) 5.200 3.400 0.800 peak 598 spectrum 1 weight 0.10000E+01 volume 0.18868E-03 ppm1 7.142 ppm2 9.060 CV 1 ASSI { 599} ( segid " " and resid 8 and name HD% ) (( segid " " and resid 20 and name HN )) 3.200 1.300 1.300 peak 599 spectrum 1 weight 0.10000E+01 volume 0.80217E-03 ppm1 7.142 ppm2 8.196 CV 1 ASSI { 600} ( segid " " and resid 8 and name HE% ) (( segid " " and resid 20 and name HN )) 2.400 0.700 0.700 peak 600 spectrum 1 weight 0.10000E+01 volume 0.29764E-02 ppm1 7.409 ppm2 8.196 CV 1 ASSI { 601} (( segid " " and resid 19 and name HA )) ( segid " " and resid 8 and name HE% ) 2.000 0.500 0.500 peak 601 spectrum 1 weight 0.10000E+01 volume 0.62777E-02 ppm1 4.713 ppm2 7.420 CV 1 ASSI { 602} (( segid " " and resid 7 and name HA )) ( segid " " and resid 8 and name HE% ) 6.000 4.700 0.000 peak 602 spectrum 1 weight 0.10000E+01 volume 0.15549E-03 ppm1 4.266 ppm2 7.420 CV 1 ASSI { 606} (( segid " " and resid 7 and name HB3 )) (( segid " " and resid 8 and name HN )) 3.600 1.700 1.700 peak 606 spectrum 1 weight 0.10000E+01 volume 0.19450E-02 ppm1 1.119 ppm2 7.900 CV 1 ASSI { 607} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 8 and name HN )) 4.000 2.000 2.000 peak 607 spectrum 1 weight 0.10000E+01 volume 0.61851E-03 ppm1 1.970 ppm2 7.904 CV 1 ASSI { 608} (( segid " " and resid 7 and name HG2 )) (( segid " " and resid 8 and name HN )) 4.200 2.200 1.800 peak 608 spectrum 1 weight 0.10000E+01 volume 0.34841E-03 ppm1 1.709 ppm2 7.901 CV 1 ASSI { 609} (( segid " " and resid 7 and name HG3 )) (( segid " " and resid 8 and name HN )) 4.300 2.300 1.700 peak 609 spectrum 1 weight 0.10000E+01 volume 0.11433E-02 ppm1 1.527 ppm2 7.900 CV 1 ASSI { 610} (( segid " " and resid 7 and name HB2 )) ( segid " " and resid 8 and name HE% ) 4.500 2.600 1.500 peak 610 spectrum 1 weight 0.10000E+01 volume 0.42981E-03 ppm1 1.970 ppm2 7.419 CV 1 ASSI { 611} (( segid " " and resid 7 and name HB2 )) ( segid " " and resid 8 and name HD% ) 3.900 1.900 1.900 peak 611 spectrum 1 weight 0.10000E+01 volume 0.46843E-03 ppm1 1.970 ppm2 7.146 CV 1 ASSI { 612} (( segid " " and resid 7 and name HG2 )) ( segid " " and resid 8 and name HE% ) 3.100 1.200 1.200 peak 612 spectrum 1 weight 0.10000E+01 volume 0.56794E-03 ppm1 1.707 ppm2 7.420 CV 1 ASSI { 613} (( segid " " and resid 7 and name HG2 )) ( segid " " and resid 8 and name HD% ) 2.900 1.100 1.100 peak 613 spectrum 1 weight 0.10000E+01 volume 0.92833E-03 ppm1 1.707 ppm2 7.146 CV 1 ASSI { 614} (( segid " " and resid 7 and name HG3 )) ( segid " " and resid 8 and name HE% ) 3.700 1.700 1.700 peak 614 spectrum 1 weight 0.10000E+01 volume 0.16074E-02 ppm1 1.531 ppm2 7.420 CV 1 ASSI { 615} (( segid " " and resid 7 and name HG3 )) ( segid " " and resid 8 and name HD% ) 3.800 1.800 1.800 peak 615 spectrum 1 weight 0.10000E+01 volume 0.26121E-02 ppm1 1.531 ppm2 7.145 CV 1 ASSI { 616} (( segid " " and resid 7 and name HB3 )) ( segid " " and resid 8 and name HE% ) 4.000 2.000 2.000 peak 616 spectrum 1 weight 0.10000E+01 volume 0.25712E-02 ppm1 1.119 ppm2 7.421 CV 1 ASSI { 617} (( segid " " and resid 7 and name HB3 )) ( segid " " and resid 8 and name HD% ) 3.700 1.700 1.700 peak 617 spectrum 1 weight 0.10000E+01 volume 0.29964E-02 ppm1 1.119 ppm2 7.148 CV 1 ASSI { 618} ( segid " " and resid 9 and name HG1%) ( segid " " and resid 8 and name HD% ) 6.000 4.900 0.000 peak 618 spectrum 1 weight 0.10000E+01 volume 0.13350E-03 ppm1 0.816 ppm2 7.148 CV 1 ASSI { 619} ( segid " " and resid 19 and name HG2%) ( segid " " and resid 8 and name HE% ) 4.300 2.300 1.700 peak 619 spectrum 1 weight 0.10000E+01 volume 0.86005E-03 ppm1 1.251 ppm2 7.420 CV 1 ASSI { 621} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 11 and name HN )) 3.300 1.400 1.400 peak 621 spectrum 1 weight 0.10000E+01 volume 0.16082E-02 ppm1 0.816 ppm2 9.067 CV 1 ASSI { 622} ( segid " " and resid 9 and name HG2%) (( segid " " and resid 11 and name HN )) 4.500 2.500 1.500 peak 622 spectrum 1 weight 0.10000E+01 volume 0.69027E-03 ppm1 0.757 ppm2 9.066 CV 1 ASSI { 627} (( segid " " and resid 10 and name HB2 )) ( segid " " and resid 9 and name HG1%) 5.100 3.200 0.900 peak 627 spectrum 1 weight 0.10000E+01 volume 0.39241E-03 ppm1 3.418 ppm2 0.822 CV 1 ASSI { 628} (( segid " " and resid 10 and name HB2 )) ( segid " " and resid 9 and name HG2%) 4.900 2.900 1.100 peak 628 spectrum 1 weight 0.10000E+01 volume 0.61155E-03 ppm1 3.421 ppm2 0.761 CV 1 ASSI { 629} (( segid " " and resid 10 and name HB3 )) ( segid " " and resid 9 and name HG2%) 4.600 2.600 1.400 peak 629 spectrum 1 weight 0.10000E+01 volume 0.31562E-03 ppm1 3.042 ppm2 0.761 CV 1 ASSI { 630} (( segid " " and resid 10 and name HB3 )) ( segid " " and resid 9 and name HG1%) 4.900 3.000 1.100 peak 630 spectrum 1 weight 0.10000E+01 volume 0.23691E-03 ppm1 3.044 ppm2 0.822 CV 1 ASSI { 634} (( segid " " and resid 16 and name HA )) (( segid " " and resid 10 and name HN )) 3.400 1.400 1.400 peak 634 spectrum 1 weight 0.10000E+01 volume 0.20199E-02 ppm1 5.110 ppm2 9.406 CV 1 ASSI { 635} ( segid " " and resid 17 and name HD% ) (( segid " " and resid 17 and name HN )) 2.300 0.700 0.700 peak 635 spectrum 1 weight 0.10000E+01 volume 0.52318E-02 ppm1 7.290 ppm2 9.060 CV 1 ASSI { 636} ( segid " " and resid 17 and name HE% ) (( segid " " and resid 17 and name HN )) 4.400 2.400 1.600 peak 636 spectrum 1 weight 0.10000E+01 volume 0.62043E-03 ppm1 6.849 ppm2 9.060 CV 1 ASSI { 637} ( segid " " and resid 17 and name HE% ) (( segid " " and resid 10 and name HN )) 3.700 1.700 1.700 peak 637 spectrum 1 weight 0.10000E+01 volume 0.74198E-03 ppm1 6.849 ppm2 9.405 CV 1 ASSI { 638} ( segid " " and resid 17 and name HD% ) (( segid " " and resid 10 and name HN )) 3.600 1.600 1.600 peak 638 spectrum 1 weight 0.10000E+01 volume 0.49270E-03 ppm1 7.290 ppm2 9.405 CV 1 ASSI { 639} (( segid " " and resid 17 and name HZ )) (( segid " " and resid 26 and name HD2 )) 3.800 1.800 1.800 peak 639 spectrum 1 weight 0.10000E+01 volume 0.98004E-03 ppm1 6.177 ppm2 6.984 CV 1 ASSI { 640} (( segid " " and resid 26 and name HD2 )) (( segid " " and resid 10 and name HN )) 2.900 2.900 3.100 peak 640 spectrum 1 weight 0.10000E+01 volume 0.63547E-03 ppm1 6.985 ppm2 9.405 CV 1 ASSI { 641} (( segid " " and resid 10 and name HA )) (( segid " " and resid 12 and name HN )) 4.000 2.000 2.000 peak 641 spectrum 1 weight 0.10000E+01 volume 0.84305E-03 ppm1 4.359 ppm2 8.834 CV 1 ASSI { 642} (( segid " " and resid 10 and name HA )) (( segid " " and resid 26 and name HD2 )) 3.300 1.400 1.400 peak 642 spectrum 1 weight 0.10000E+01 volume 0.17934E-02 ppm1 4.355 ppm2 6.983 CV 1 ASSI { 643} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 26 and name HD2 )) 3.000 1.100 1.100 peak 643 spectrum 1 weight 0.10000E+01 volume 0.13018E-02 ppm1 3.425 ppm2 6.983 CV 1 ASSI { 644} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 26 and name HD2 )) 2.700 2.700 3.300 peak 644 spectrum 1 weight 0.10000E+01 volume 0.10044E-01 ppm1 3.043 ppm2 6.983 CV 1 ASSI { 646} (( segid " " and resid 10 and name HB2 )) ( segid " " and resid 17 and name HE% ) 3.200 1.300 1.300 peak 646 spectrum 1 weight 0.10000E+01 volume 0.70841E-03 ppm1 3.425 ppm2 6.862 CV 1 ASSI { 647} (( segid " " and resid 10 and name HB3 )) ( segid " " and resid 17 and name HE% ) 3.200 1.300 1.300 peak 647 spectrum 1 weight 0.10000E+01 volume 0.58107E-02 ppm1 3.043 ppm2 6.862 CV 1 ASSI { 648} (( segid " " and resid 10 and name HA )) (( segid " " and resid 11 and name HB2 )) 4.700 2.700 1.300 peak 648 spectrum 1 weight 0.10000E+01 volume 0.95765E-03 ppm1 4.357 ppm2 1.942 CV 1 OR { 648} (( segid " " and resid 10 and name HA )) (( segid " " and resid 11 and name HB3 )) ASSI { 649} (( segid " " and resid 10 and name HA )) (( segid " " and resid 11 and name HG2 )) 4.400 2.500 1.600 peak 649 spectrum 1 weight 0.10000E+01 volume 0.78943E-03 ppm1 4.353 ppm2 1.751 CV 1 ASSI { 650} (( segid " " and resid 10 and name HA )) (( segid " " and resid 11 and name HG3 )) 5.300 3.600 0.700 peak 650 spectrum 1 weight 0.10000E+01 volume 0.35497E-03 ppm1 4.355 ppm2 1.651 CV 1 ASSI { 651} (( segid " " and resid 10 and name HA )) ( segid " " and resid 9 and name HG1%) 6.000 5.000 0.000 peak 651 spectrum 1 weight 0.10000E+01 volume 0.35497E-04 ppm1 4.353 ppm2 0.822 CV 1 ASSI { 652} (( segid " " and resid 10 and name HA )) ( segid " " and resid 9 and name HG2%) 4.900 3.000 1.100 peak 652 spectrum 1 weight 0.10000E+01 volume 0.38661E-03 ppm1 4.355 ppm2 0.761 CV 1 ASSI { 662} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 12 and name HN )) 5.000 3.100 1.000 peak 662 spectrum 1 weight 0.10000E+01 volume 0.15935E-03 ppm1 3.425 ppm2 8.834 CV 1 ASSI { 663} (( segid " " and resid 11 and name HD2 )) (( segid " " and resid 12 and name HN )) 3.800 1.800 1.800 peak 663 spectrum 1 weight 0.10000E+01 volume 0.13119E-03 ppm1 3.227 ppm2 8.834 CV 1 OR { 663} (( segid " " and resid 11 and name HD3 )) (( segid " " and resid 12 and name HN )) ASSI { 664} (( segid " " and resid 14 and name HN )) (( segid " " and resid 12 and name HN )) 3.600 3.600 2.400 peak 664 spectrum 1 weight 0.10000E+01 volume 0.17575E-02 ppm1 8.266 ppm2 8.834 CV 1 ASSI { 665} ( segid " " and resid 12 and name HG2%) (( segid " " and resid 14 and name HN )) 5.500 3.800 0.500 peak 665 spectrum 1 weight 0.10000E+01 volume 0.30829E-03 ppm1 0.285 ppm2 8.267 CV 1 ASSI { 666} ( segid " " and resid 12 and name HG2%) (( segid " " and resid 30 and name HE1 )) 2.800 1.000 1.000 peak 666 spectrum 1 weight 0.10000E+01 volume 0.31770E-02 ppm1 0.285 ppm2 8.132 CV 1 ASSI { 667} ( segid " " and resid 12 and name HG2%) (( segid " " and resid 30 and name HD2 )) 3.400 1.500 1.500 peak 667 spectrum 1 weight 0.10000E+01 volume 0.16271E-02 ppm1 0.285 ppm2 6.830 CV 1 ASSI { 670} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 30 and name HD2 )) 4.800 2.800 1.200 peak 670 spectrum 1 weight 0.10000E+01 volume 0.73733E-03 ppm1 0.685 ppm2 6.829 CV 1 ASSI { 671} (( segid " " and resid 12 and name HG13)) (( segid " " and resid 30 and name HD2 )) 3.500 1.500 1.500 peak 671 spectrum 1 weight 0.10000E+01 volume 0.46608E-03 ppm1 1.068 ppm2 6.829 CV 1 ASSI { 672} (( segid " " and resid 12 and name HB )) (( segid " " and resid 30 and name HD2 )) 2.500 0.800 0.800 peak 672 spectrum 1 weight 0.10000E+01 volume 0.36975E-02 ppm1 1.174 ppm2 6.829 CV 1 ASSI { 673} (( segid " " and resid 12 and name HG12)) (( segid " " and resid 30 and name HD2 )) 4.200 2.200 1.800 peak 673 spectrum 1 weight 0.10000E+01 volume 0.50775E-03 ppm1 1.340 ppm2 6.826 CV 1 ASSI { 675} ( segid " " and resid 29 and name HG1%) (( segid " " and resid 26 and name HD2 )) 4.700 2.800 1.300 peak 675 spectrum 1 weight 0.10000E+01 volume 0.29054E-03 ppm1 0.682 ppm2 6.986 CV 1 ASSI { 676} ( segid " " and resid 29 and name HG2%) (( segid " " and resid 26 and name HD2 )) 4.000 2.000 2.000 peak 676 spectrum 1 weight 0.10000E+01 volume 0.37349E-03 ppm1 0.540 ppm2 6.985 CV 1 ASSI { 677} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 24 and name HN )) 3.900 1.900 1.900 peak 677 spectrum 1 weight 0.10000E+01 volume 0.51279E-03 ppm1 1.167 ppm2 8.447 CV 1 ASSI { 678} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 24 and name HN )) 5.500 3.800 0.500 peak 678 spectrum 1 weight 0.10000E+01 volume 0.18404E-03 ppm1 1.095 ppm2 8.448 CV 1 OR { 678} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 24 and name HN )) ASSI { 679} ( segid " " and resid 29 and name HG1%) (( segid " " and resid 27 and name HN )) 3.700 1.700 1.700 peak 679 spectrum 1 weight 0.10000E+01 volume 0.15472E-03 ppm1 0.682 ppm2 8.191 CV 1 ASSI { 680} ( segid " " and resid 29 and name HG2%) (( segid " " and resid 27 and name HN )) 3.800 1.800 1.800 peak 680 spectrum 1 weight 0.10000E+01 volume 0.13119E-03 ppm1 0.540 ppm2 8.190 CV 1 ASSI { 683} (( segid " " and resid 13 and name HA )) (( segid " " and resid 30 and name HE1 )) 4.400 2.400 1.600 peak 683 spectrum 1 weight 0.10000E+01 volume 0.18061E-02 ppm1 5.130 ppm2 8.132 CV 1 ASSI { 684} (( segid " " and resid 19 and name HG1 )) (( segid " " and resid 22 and name HD21)) 3.100 1.200 1.200 peak 684 spectrum 1 weight 0.10000E+01 volume 0.99044E-03 ppm1 5.508 ppm2 7.521 CV 1 ASSI { 685} (( segid " " and resid 19 and name HG1 )) (( segid " " and resid 23 and name HN )) 5.500 3.800 0.500 peak 685 spectrum 1 weight 0.10000E+01 volume 0.22880E-03 ppm1 5.508 ppm2 7.586 CV 1 ASSI { 686} ( segid " " and resid 19 and name HG2%) (( segid " " and resid 22 and name HD21)) 3.400 1.500 1.500 peak 686 spectrum 1 weight 0.10000E+01 volume 0.14369E-02 ppm1 1.251 ppm2 7.520 CV 1 ASSI { 687} ( segid " " and resid 19 and name HG2%) (( segid " " and resid 23 and name HN )) 6.000 4.900 0.000 peak 687 spectrum 1 weight 0.10000E+01 volume 0.11266E-03 ppm1 1.251 ppm2 7.586 CV 1 ASSI { 689} (( segid " " and resid 19 and name HG1 )) (( segid " " and resid 22 and name HN )) 2.400 0.700 0.700 peak 689 spectrum 1 weight 0.10000E+01 volume 0.33850E-02 ppm1 5.508 ppm2 8.064 CV 1 ASSI { 690} (( segid " " and resid 19 and name HG1 )) (( segid " " and resid 20 and name HN )) 4.700 2.700 1.300 peak 690 spectrum 1 weight 0.10000E+01 volume 0.23382E-03 ppm1 5.508 ppm2 8.194 CV 1 ASSI { 691} (( segid " " and resid 19 and name HG1 )) (( segid " " and resid 21 and name HN )) 3.300 1.400 1.400 peak 691 spectrum 1 weight 0.10000E+01 volume 0.79752E-03 ppm1 5.508 ppm2 8.562 CV 1 ASSI { 695} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 21 and name HN )) 3.700 1.700 1.700 peak 695 spectrum 1 weight 0.10000E+01 volume 0.15125E-03 ppm1 1.598 ppm2 8.560 CV 1 OR { 695} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 21 and name HN )) ASSI { 696} (( segid " " and resid 19 and name HA )) (( segid " " and resid 22 and name HN )) 5.600 3.900 0.400 peak 696 spectrum 1 weight 0.10000E+01 volume 0.12462E-03 ppm1 4.713 ppm2 8.064 CV 1 ASSI { 697} (( segid " " and resid 19 and name HA )) (( segid " " and resid 21 and name HN )) 3.700 1.700 1.700 peak 697 spectrum 1 weight 0.10000E+01 volume 0.10757E-02 ppm1 4.713 ppm2 8.558 CV 1 ASSI { 699} (( segid " " and resid 13 and name HN )) (( segid " " and resid 11 and name HN )) 3.600 1.600 1.600 peak 699 spectrum 1 weight 0.10000E+01 volume 0.17864E-03 ppm1 8.395 ppm2 9.069 CV 1 ASSI { 700} (( segid " " and resid 13 and name HN )) (( segid " " and resid 10 and name HN )) 5.900 4.400 0.100 peak 700 spectrum 1 weight 0.10000E+01 volume 0.91059E-04 ppm1 8.395 ppm2 9.401 CV 1 ASSI { 703} (( segid " " and resid 13 and name HB3 )) ( segid " " and resid 12 and name HG2%) 3.100 1.200 1.200 peak 703 spectrum 1 weight 0.10000E+01 volume 0.19990E-02 ppm1 2.837 ppm2 0.281 CV 1 ASSI { 704} (( segid " " and resid 30 and name HB3 )) ( segid " " and resid 12 and name HG2%) 3.300 1.400 1.400 peak 704 spectrum 1 weight 0.10000E+01 volume 0.78634E-03 ppm1 3.242 ppm2 0.277 CV 1 ASSI { 705} (( segid " " and resid 30 and name HB2 )) ( segid " " and resid 12 and name HG2%) 3.800 1.800 1.800 peak 705 spectrum 1 weight 0.10000E+01 volume 0.11679E-02 ppm1 3.336 ppm2 0.277 CV 1 ASSI { 706} (( segid " " and resid 13 and name HB2 )) ( segid " " and resid 12 and name HG2%) 4.600 2.700 1.400 peak 706 spectrum 1 weight 0.10000E+01 volume 0.95687E-03 ppm1 3.519 ppm2 0.281 CV 1 ASSI { 709} (( segid " " and resid 13 and name HA )) ( segid " " and resid 12 and name HG2%) 3.400 1.400 1.400 peak 709 spectrum 1 weight 0.10000E+01 volume 0.14183E-02 ppm1 5.126 ppm2 0.277 CV 1 ASSI { 710} (( segid " " and resid 30 and name HB3 )) ( segid " " and resid 12 and name HD1%) 3.000 1.100 1.100 peak 710 spectrum 1 weight 0.10000E+01 volume 0.33032E-02 ppm1 3.242 ppm2 0.680 CV 1 ASSI { 711} (( segid " " and resid 30 and name HB2 )) ( segid " " and resid 12 and name HD1%) 2.300 2.300 3.700 peak 711 spectrum 1 weight 0.10000E+01 volume 0.29613E-02 ppm1 3.340 ppm2 0.680 CV 1 ASSI { 714} (( segid " " and resid 30 and name HB2 )) ( segid " " and resid 27 and name HD1%) 4.000 2.000 2.000 peak 714 spectrum 1 weight 0.10000E+01 volume 0.26855E-03 ppm1 3.349 ppm2 1.163 CV 1 ASSI { 716} (( segid " " and resid 30 and name HA )) ( segid " " and resid 29 and name HG2%) 4.100 2.100 1.900 peak 716 spectrum 1 weight 0.10000E+01 volume 0.59842E-03 ppm1 4.793 ppm2 0.541 CV 1 ASSI { 717} (( segid " " and resid 30 and name HA )) ( segid " " and resid 29 and name HG1%) 4.500 2.600 1.500 peak 717 spectrum 1 weight 0.10000E+01 volume 0.97039E-03 ppm1 4.796 ppm2 0.682 CV 1 ASSI { 718} (( segid " " and resid 26 and name HA )) ( segid " " and resid 29 and name HG2%) 3.600 1.600 1.600 peak 718 spectrum 1 weight 0.10000E+01 volume 0.10464E-02 ppm1 4.154 ppm2 0.541 CV 1 ASSI { 719} (( segid " " and resid 26 and name HA )) ( segid " " and resid 29 and name HG1%) 3.000 1.100 1.100 peak 719 spectrum 1 weight 0.10000E+01 volume 0.18435E-02 ppm1 4.159 ppm2 0.682 CV 1 ASSI { 721} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 13 and name HN )) 3.200 1.300 1.300 peak 721 spectrum 1 weight 0.10000E+01 volume 0.57259E-03 ppm1 3.041 ppm2 8.396 CV 1 ASSI { 722} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 13 and name HN )) 3.300 1.400 1.400 peak 722 spectrum 1 weight 0.10000E+01 volume 0.16510E-02 ppm1 3.425 ppm2 8.395 CV 1 ASSI { 724} (( segid " " and resid 30 and name HE1 )) (( segid " " and resid 13 and name HN )) 4.500 2.600 1.500 peak 724 spectrum 1 weight 0.10000E+01 volume 0.22186E-03 ppm1 8.129 ppm2 8.390 CV 1 ASSI { 725} (( segid " " and resid 13 and name HB2 )) (( segid " " and resid 30 and name HE1 )) 3.600 1.600 1.600 peak 725 spectrum 1 weight 0.10000E+01 volume 0.55985E-02 ppm1 3.522 ppm2 8.132 CV 1 ASSI { 726} (( segid " " and resid 13 and name HB3 )) (( segid " " and resid 30 and name HE1 )) 1.800 0.400 0.400 peak 726 spectrum 1 weight 0.10000E+01 volume 0.86275E-02 ppm1 2.836 ppm2 8.132 CV 1 ASSI { 729} (( segid " " and resid 14 and name HG )) (( segid " " and resid 14 and name HN )) 3.000 1.200 1.200 peak 729 spectrum 1 weight 0.10000E+01 volume 0.22923E-02 ppm1 1.396 ppm2 8.267 CV 1 ASSI { 730} ( segid " " and resid 14 and name HD1%) (( segid " " and resid 14 and name HN )) 5.500 3.700 0.500 peak 730 spectrum 1 weight 0.10000E+01 volume 0.28514E-03 ppm1 0.872 ppm2 8.267 CV 1 ASSI { 731} ( segid " " and resid 14 and name HD2%) (( segid " " and resid 14 and name HN )) 4.700 2.800 1.300 peak 731 spectrum 1 weight 0.10000E+01 volume 0.59651E-03 ppm1 0.822 ppm2 8.267 CV 1 ASSI { 732} ( segid " " and resid 14 and name HD2%) (( segid " " and resid 15 and name HN )) 3.400 1.500 1.500 peak 732 spectrum 1 weight 0.10000E+01 volume 0.23806E-03 ppm1 0.822 ppm2 8.314 CV 1 ASSI { 733} ( segid " " and resid 14 and name HD1%) (( segid " " and resid 15 and name HN )) 4.300 2.300 1.700 peak 733 spectrum 1 weight 0.10000E+01 volume 0.65209E-04 ppm1 0.872 ppm2 8.314 CV 1 ASSI { 734} ( segid " " and resid 16 and name HB% ) ( segid " " and resid 9 and name HG1%) 2.400 2.400 3.600 peak 734 spectrum 1 weight 0.10000E+01 volume 0.19157E-02 ppm1 1.267 ppm2 0.819 CV 1 ASSI { 735} ( segid " " and resid 16 and name HB% ) ( segid " " and resid 9 and name HG2%) 3.200 1.300 1.300 peak 735 spectrum 1 weight 0.10000E+01 volume 0.19157E-02 ppm1 1.269 ppm2 0.757 CV 1 ASSI { 736} (( segid " " and resid 14 and name HA )) ( segid " " and resid 9 and name HG1%) 2.900 1.000 1.000 peak 736 spectrum 1 weight 0.10000E+01 volume 0.61347E-02 ppm1 4.232 ppm2 0.822 CV 1 ASSI { 737} (( segid " " and resid 14 and name HA )) ( segid " " and resid 9 and name HG2%) 2.100 0.500 0.500 peak 737 spectrum 1 weight 0.10000E+01 volume 0.10985E-01 ppm1 4.230 ppm2 0.761 CV 1 ASSI { 738} (( segid " " and resid 14 and name HB2 )) ( segid " " and resid 9 and name HG1%) 4.900 3.000 1.100 peak 738 spectrum 1 weight 0.10000E+01 volume 0.84192E-03 ppm1 2.226 ppm2 0.822 CV 1 ASSI { 739} (( segid " " and resid 14 and name HB2 )) ( segid " " and resid 9 and name HG2%) 4.400 2.400 1.600 peak 739 spectrum 1 weight 0.10000E+01 volume 0.11058E-02 ppm1 2.224 ppm2 0.761 CV 1 ASSI { 740} (( segid " " and resid 14 and name HG )) ( segid " " and resid 9 and name HG1%) 3.700 1.700 1.700 peak 740 spectrum 1 weight 0.10000E+01 volume 0.29659E-02 ppm1 1.402 ppm2 0.819 CV 1 ASSI { 741} (( segid " " and resid 14 and name HG )) ( segid " " and resid 9 and name HG2%) 4.700 2.700 1.300 peak 741 spectrum 1 weight 0.10000E+01 volume 0.98196E-03 ppm1 1.398 ppm2 0.757 CV 1 ASSI { 742} (( segid " " and resid 14 and name HB3 )) ( segid " " and resid 9 and name HG2%) 3.000 1.100 1.100 peak 742 spectrum 1 weight 0.10000E+01 volume 0.24320E-02 ppm1 1.621 ppm2 0.757 CV 1 ASSI { 743} (( segid " " and resid 14 and name HB3 )) ( segid " " and resid 9 and name HG1%) 4.400 2.500 1.600 peak 743 spectrum 1 weight 0.10000E+01 volume 0.67944E-03 ppm1 1.619 ppm2 0.819 CV 1 ASSI { 745} (( segid " " and resid 16 and name HA )) ( segid " " and resid 14 and name HD2%) 2.700 2.700 3.300 peak 745 spectrum 1 weight 0.10000E+01 volume 0.10406E-02 ppm1 5.110 ppm2 0.820 CV 1 ASSI { 746} (( segid " " and resid 16 and name HA )) ( segid " " and resid 9 and name HG2%) 3.400 1.500 1.500 peak 746 spectrum 1 weight 0.10000E+01 volume 0.14793E-02 ppm1 5.112 ppm2 0.756 CV 1 ASSI { 748} (( segid " " and resid 16 and name HA )) ( segid " " and resid 9 and name HG1%) 2.700 2.700 3.300 peak 748 spectrum 1 weight 0.10000E+01 volume 0.10013E-02 ppm1 5.119 ppm2 0.820 CV 1 ASSI { 750} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 10 and name HN )) 4.600 2.700 1.400 peak 750 spectrum 1 weight 0.10000E+01 volume 0.52279E-03 ppm1 3.409 ppm2 9.404 CV 1 ASSI { 751} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 10 and name HN )) 5.200 3.300 0.800 peak 751 spectrum 1 weight 0.10000E+01 volume 0.97617E-04 ppm1 3.497 ppm2 9.404 CV 1 ASSI { 752} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 26 and name HE1 )) 3.300 1.400 1.400 peak 752 spectrum 1 weight 0.10000E+01 volume 0.84575E-03 ppm1 3.505 ppm2 7.992 CV 1 ASSI { 753} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 26 and name HE1 )) 4.200 2.300 1.800 peak 753 spectrum 1 weight 0.10000E+01 volume 0.54828E-03 ppm1 3.407 ppm2 7.994 CV 1 ASSI { 754} (( segid " " and resid 15 and name HB3 )) ( segid " " and resid 17 and name HD% ) 4.000 2.000 2.000 peak 754 spectrum 1 weight 0.10000E+01 volume 0.99200E-03 ppm1 3.412 ppm2 7.296 CV 1 ASSI { 755} (( segid " " and resid 15 and name HB2 )) ( segid " " and resid 17 and name HD% ) 4.900 3.000 1.100 peak 755 spectrum 1 weight 0.10000E+01 volume 0.33182E-03 ppm1 3.501 ppm2 7.296 CV 1 ASSI { 756} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 26 and name HD2 )) 5.100 3.200 0.900 peak 756 spectrum 1 weight 0.10000E+01 volume 0.99548E-04 ppm1 3.501 ppm2 6.985 CV 1 ASSI { 757} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 26 and name HD2 )) 4.800 2.800 1.200 peak 757 spectrum 1 weight 0.10000E+01 volume 0.53671E-03 ppm1 3.412 ppm2 6.985 CV 1 ASSI { 758} (( segid " " and resid 15 and name HB3 )) ( segid " " and resid 17 and name HE% ) 4.200 2.200 1.800 peak 758 spectrum 1 weight 0.10000E+01 volume 0.40706E-03 ppm1 3.407 ppm2 6.862 CV 1 ASSI { 759} (( segid " " and resid 15 and name HB2 )) ( segid " " and resid 17 and name HE% ) 2.400 0.700 0.700 peak 759 spectrum 1 weight 0.10000E+01 volume 0.18571E-02 ppm1 3.502 ppm2 6.862 CV 1 ASSI { 760} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 17 and name HZ )) 3.200 1.300 1.300 peak 760 spectrum 1 weight 0.10000E+01 volume 0.19662E-02 ppm1 3.499 ppm2 6.180 CV 1 ASSI { 762} (( segid " " and resid 26 and name HD2 )) (( segid " " and resid 15 and name HN )) 3.900 1.900 1.900 peak 762 spectrum 1 weight 0.10000E+01 volume 0.10688E-03 ppm1 6.986 ppm2 8.317 CV 1 ASSI { 763} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 16 and name HN )) 5.700 4.100 0.300 peak 763 spectrum 1 weight 0.10000E+01 volume 0.28552E-03 ppm1 0.816 ppm2 8.238 CV 1 ASSI { 764} ( segid " " and resid 9 and name HG2%) (( segid " " and resid 16 and name HN )) 4.800 2.900 1.200 peak 764 spectrum 1 weight 0.10000E+01 volume 0.13427E-03 ppm1 0.757 ppm2 8.237 CV 1 ASSI { 765} ( segid " " and resid 17 and name HE% ) (( segid " " and resid 16 and name HN )) 3.200 3.200 2.800 peak 765 spectrum 1 weight 0.10000E+01 volume 0.35227E-03 ppm1 6.863 ppm2 8.239 CV 1 ASSI { 766} ( segid " " and resid 16 and name HB% ) (( segid " " and resid 10 and name HN )) 4.800 2.800 1.200 peak 766 spectrum 1 weight 0.10000E+01 volume 0.88241E-03 ppm1 1.271 ppm2 9.406 CV 1 ASSI { 767} ( segid " " and resid 16 and name HB% ) (( segid " " and resid 18 and name HN )) 4.100 2.100 1.900 peak 767 spectrum 1 weight 0.10000E+01 volume 0.75468E-03 ppm1 1.271 ppm2 9.431 CV 1 ASSI { 769} ( segid " " and resid 16 and name HB% ) (( segid " " and resid 8 and name HN )) 3.900 1.900 1.900 peak 769 spectrum 1 weight 0.10000E+01 volume 0.54480E-03 ppm1 1.272 ppm2 7.899 CV 1 ASSI { 770} ( segid " " and resid 16 and name HB% ) ( segid " " and resid 17 and name HD% ) 3.600 1.700 1.700 peak 770 spectrum 1 weight 0.10000E+01 volume 0.21344E-02 ppm1 1.270 ppm2 7.293 CV 1 ASSI { 771} ( segid " " and resid 16 and name HB% ) ( segid " " and resid 17 and name HE% ) 6.000 5.300 0.000 peak 771 spectrum 1 weight 0.10000E+01 volume 0.79869E-04 ppm1 1.270 ppm2 6.858 CV 1 ASSI { 772} (( segid " " and resid 16 and name HA )) ( segid " " and resid 17 and name HD% ) 2.500 0.800 0.800 peak 772 spectrum 1 weight 0.10000E+01 volume 0.36562E-02 ppm1 5.112 ppm2 7.296 CV 1 ASSI { 775} (( segid " " and resid 9 and name HA )) ( segid " " and resid 16 and name HB% ) 4.000 2.000 2.000 peak 775 spectrum 1 weight 0.10000E+01 volume 0.12146E-02 ppm1 4.619 ppm2 1.271 CV 1 ASSI { 777} (( segid " " and resid 9 and name HB )) ( segid " " and resid 16 and name HB% ) 4.400 2.400 1.600 peak 777 spectrum 1 weight 0.10000E+01 volume 0.31485E-03 ppm1 1.852 ppm2 1.273 CV 1 ASSI { 778} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 17 and name HN )) 5.000 3.200 1.000 peak 778 spectrum 1 weight 0.10000E+01 volume 0.24539E-03 ppm1 2.738 ppm2 9.061 CV 1 ASSI { 785} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 22 and name HD21)) 3.000 1.100 1.100 peak 785 spectrum 1 weight 0.10000E+01 volume 0.10630E-02 ppm1 2.851 ppm2 7.520 CV 1 ASSI { 786} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 22 and name HD21)) 6.000 4.600 0.000 peak 786 spectrum 1 weight 0.10000E+01 volume 0.12964E-03 ppm1 3.386 ppm2 7.520 CV 1 ASSI { 789} (( segid " " and resid 17 and name HB3 )) ( segid " " and resid 8 and name HD% ) 3.800 1.800 1.800 peak 789 spectrum 1 weight 0.10000E+01 volume 0.64935E-03 ppm1 2.847 ppm2 7.146 CV 1 ASSI { 790} (( segid " " and resid 17 and name HB2 )) ( segid " " and resid 8 and name HD% ) 3.700 1.700 1.700 peak 790 spectrum 1 weight 0.10000E+01 volume 0.44294E-03 ppm1 3.382 ppm2 7.146 CV 1 ASSI { 791} (( segid " " and resid 17 and name HA )) ( segid " " and resid 17 and name HE% ) 4.600 2.600 1.400 peak 791 spectrum 1 weight 0.10000E+01 volume 0.33144E-03 ppm1 4.778 ppm2 6.863 CV 1 ASSI { 794} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 18 and name HN )) 4.600 2.700 1.400 peak 794 spectrum 1 weight 0.10000E+01 volume 0.22533E-03 ppm1 3.022 ppm2 9.432 CV 1 ASSI { 795} ( segid " " and resid 17 and name HD% ) (( segid " " and resid 18 and name HN )) 4.000 2.000 2.000 peak 795 spectrum 1 weight 0.10000E+01 volume 0.86814E-03 ppm1 7.290 ppm2 9.433 CV 1 ASSI { 796} (( segid " " and resid 22 and name HD21)) (( segid " " and resid 18 and name HN )) 4.100 2.100 1.900 peak 796 spectrum 1 weight 0.10000E+01 volume 0.26623E-03 ppm1 7.521 ppm2 9.433 CV 1 ASSI { 797} (( segid " " and resid 22 and name HD22)) (( segid " " and resid 18 and name HN )) 4.400 2.500 1.600 peak 797 spectrum 1 weight 0.10000E+01 volume 0.81913E-03 ppm1 7.221 ppm2 9.427 CV 1 ASSI { 798} (( segid " " and resid 17 and name HN )) (( segid " " and resid 18 and name HN )) 5.000 3.100 1.000 peak 798 spectrum 1 weight 0.10000E+01 volume 0.25736E-03 ppm1 9.066 ppm2 9.432 CV 1 ASSI { 799} ( segid " " and resid 18 and name HG2%) (( segid " " and resid 22 and name HD21)) 6.000 4.500 0.000 peak 799 spectrum 1 weight 0.10000E+01 volume 0.14083E-03 ppm1 1.437 ppm2 7.521 CV 1 ASSI { 800} (( segid " " and resid 18 and name HA )) (( segid " " and resid 22 and name HD21)) 6.000 5.800 0.000 peak 800 spectrum 1 weight 0.10000E+01 volume 0.52088E-04 ppm1 4.523 ppm2 7.518 CV 1 ASSI { 801} (( segid " " and resid 17 and name HA )) ( segid " " and resid 18 and name HG2%) 4.000 2.000 2.000 peak 801 spectrum 1 weight 0.10000E+01 volume 0.13431E-02 ppm1 4.773 ppm2 1.436 CV 1 ASSI { 802} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 17 and name HB3 )) 1.700 0.400 0.500 peak 802 spectrum 1 weight 0.10000E+01 volume 0.74389E-02 ppm1 3.378 ppm2 2.849 CV 1 ASSI { 805} (( segid " " and resid 17 and name HB2 )) ( segid " " and resid 18 and name HG2%) 5.600 3.900 0.400 peak 805 spectrum 1 weight 0.10000E+01 volume 0.35073E-03 ppm1 3.387 ppm2 1.435 CV 1 ASSI { 806} (( segid " " and resid 17 and name HB3 )) ( segid " " and resid 18 and name HG2%) 5.200 3.400 0.800 peak 806 spectrum 1 weight 0.10000E+01 volume 0.28282E-03 ppm1 2.860 ppm2 1.441 CV 1 ASSI { 807} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 5 and name HD2 )) 4.800 2.900 1.200 peak 807 spectrum 1 weight 0.10000E+01 volume 0.44334E-03 ppm1 3.612 ppm2 1.445 CV 1 OR { 807} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 5 and name HD3 )) ASSI { 808} (( segid " " and resid 7 and name HD3 )) (( segid " " and resid 5 and name HD2 )) 4.500 2.500 1.500 peak 808 spectrum 1 weight 0.10000E+01 volume 0.38121E-03 ppm1 3.558 ppm2 1.445 CV 1 OR { 808} (( segid " " and resid 7 and name HD3 )) (( segid " " and resid 5 and name HD3 )) ASSI { 809} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 5 and name HG3 )) 4.400 2.400 1.600 peak 809 spectrum 1 weight 0.10000E+01 volume 0.31793E-03 ppm1 3.615 ppm2 1.360 CV 1 OR { 809} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 5 and name HG2 )) ASSI { 810} (( segid " " and resid 7 and name HD3 )) (( segid " " and resid 5 and name HG3 )) 3.800 1.800 1.800 peak 810 spectrum 1 weight 0.10000E+01 volume 0.25157E-03 ppm1 3.552 ppm2 1.360 CV 1 OR { 810} (( segid " " and resid 7 and name HD3 )) (( segid " " and resid 5 and name HG2 )) ASSI { 812} (( segid " " and resid 18 and name HA )) (( segid " " and resid 17 and name HB3 )) 6.000 4.900 0.000 peak 812 spectrum 1 weight 0.10000E+01 volume 0.52862E-04 ppm1 4.528 ppm2 2.849 CV 1 ASSI { 819} (( segid " " and resid 22 and name HA )) (( segid " " and resid 25 and name HB2 )) 4.000 2.000 2.000 peak 819 spectrum 1 weight 0.10000E+01 volume 0.24821E-02 ppm1 4.420 ppm2 1.841 CV 1 ASSI { 820} (( segid " " and resid 22 and name HA )) (( segid " " and resid 25 and name HB3 )) 3.400 1.500 1.500 peak 820 spectrum 1 weight 0.10000E+01 volume 0.21731E-02 ppm1 4.418 ppm2 1.782 CV 1 ASSI { 821} (( segid " " and resid 22 and name HA )) (( segid " " and resid 25 and name HG2 )) 3.200 1.300 1.300 peak 821 spectrum 1 weight 0.10000E+01 volume 0.70610E-03 ppm1 4.418 ppm2 1.688 CV 1 ASSI { 822} (( segid " " and resid 22 and name HA )) (( segid " " and resid 25 and name HG3 )) 5.100 3.200 0.900 peak 822 spectrum 1 weight 0.10000E+01 volume 0.27433E-03 ppm1 4.420 ppm2 1.566 CV 1 ASSI { 823} (( segid " " and resid 22 and name HA )) (( segid " " and resid 25 and name HD3 )) 3.900 1.900 1.900 peak 823 spectrum 1 weight 0.10000E+01 volume 0.66866E-03 ppm1 4.422 ppm2 3.206 CV 1 OR { 823} (( segid " " and resid 22 and name HA )) (( segid " " and resid 25 and name HD2 )) ASSI { 824} (( segid " " and resid 19 and name HG1 )) (( segid " " and resid 19 and name HN )) 3.400 1.400 1.400 peak 824 spectrum 1 weight 0.10000E+01 volume 0.92407E-03 ppm1 5.508 ppm2 7.223 CV 1 ASSI { 825} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 27 and name HN )) 2.600 0.800 0.800 peak 825 spectrum 1 weight 0.10000E+01 volume 0.46725E-02 ppm1 1.764 ppm2 8.191 CV 1 ASSI { 826} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 27 and name HN )) 2.300 0.700 0.700 peak 826 spectrum 1 weight 0.10000E+01 volume 0.48461E-02 ppm1 1.943 ppm2 8.191 CV 1 ASSI { 827} (( segid " " and resid 30 and name HD2 )) (( segid " " and resid 27 and name HN )) 3.200 3.200 2.800 peak 827 spectrum 1 weight 0.10000E+01 volume 0.38044E-03 ppm1 6.829 ppm2 8.191 CV 1 ASSI { 828} (( segid " " and resid 25 and name HN )) (( segid " " and resid 27 and name HN )) 4.600 2.700 1.400 peak 828 spectrum 1 weight 0.10000E+01 volume 0.30095E-03 ppm1 7.838 ppm2 8.191 CV 1 ASSI { 829} ( segid " " and resid 19 and name HG2%) (( segid " " and resid 22 and name HN )) 4.900 3.000 1.100 peak 829 spectrum 1 weight 0.10000E+01 volume 0.50931E-03 ppm1 1.251 ppm2 8.060 CV 1 ASSI { 831} (( segid " " and resid 23 and name HN )) (( segid " " and resid 21 and name HN )) 4.600 2.600 1.400 peak 831 spectrum 1 weight 0.10000E+01 volume 0.21298E-03 ppm1 7.585 ppm2 8.559 CV 1 ASSI { 832} (( segid " " and resid 24 and name HA )) (( segid " " and resid 26 and name HN )) 4.400 2.400 1.600 peak 832 spectrum 1 weight 0.10000E+01 volume 0.27356E-03 ppm1 4.059 ppm2 7.276 CV 1 ASSI { 833} (( segid " " and resid 21 and name HA )) (( segid " " and resid 23 and name HN )) 3.900 1.900 1.900 peak 833 spectrum 1 weight 0.10000E+01 volume 0.69258E-03 ppm1 4.057 ppm2 7.585 CV 1 ASSI { 834} (( segid " " and resid 24 and name HA )) (( segid " " and resid 27 and name HG )) 4.100 2.100 1.900 peak 834 spectrum 1 weight 0.10000E+01 volume 0.15468E-02 ppm1 4.059 ppm2 2.001 CV 1 ASSI { 835} (( segid " " and resid 24 and name HA )) (( segid " " and resid 27 and name HB2 )) 2.900 1.000 1.000 peak 835 spectrum 1 weight 0.10000E+01 volume 0.19971E-02 ppm1 4.059 ppm2 1.937 CV 1 ASSI { 836} (( segid " " and resid 24 and name HA )) (( segid " " and resid 27 and name HB3 )) 3.600 1.600 1.600 peak 836 spectrum 1 weight 0.10000E+01 volume 0.84153E-03 ppm1 4.059 ppm2 1.757 CV 1 ASSI { 839} ( segid " " and resid 21 and name HB% ) (( segid " " and resid 23 and name HN )) 5.100 3.200 0.900 peak 839 spectrum 1 weight 0.10000E+01 volume 0.36423E-03 ppm1 1.300 ppm2 7.586 CV 1 ASSI { 840} (( segid " " and resid 22 and name HD21)) (( segid " " and resid 22 and name HN )) 3.900 1.900 1.900 peak 840 spectrum 1 weight 0.10000E+01 volume 0.28591E-03 ppm1 7.519 ppm2 8.062 CV 1 ASSI { 841} (( segid " " and resid 18 and name HB )) (( segid " " and resid 18 and name HN )) 3.600 1.600 1.600 peak 841 spectrum 1 weight 0.10000E+01 volume 0.15762E-02 ppm1 4.531 ppm2 9.431 CV 1 ASSI { 844} (( segid " " and resid 18 and name HB )) (( segid " " and resid 22 and name HD21)) 6.000 4.500 0.000 peak 844 spectrum 1 weight 0.10000E+01 volume 0.11382E-03 ppm1 4.511 ppm2 7.518 CV 1 ASSI { 845} (( segid " " and resid 18 and name HB )) (( segid " " and resid 19 and name HN )) 3.700 1.700 1.700 peak 845 spectrum 1 weight 0.10000E+01 volume 0.74003E-03 ppm1 4.515 ppm2 7.221 CV 1 ASSI { 846} (( segid " " and resid 18 and name HB )) (( segid " " and resid 17 and name HB3 )) 6.000 5.000 0.000 peak 846 spectrum 1 weight 0.10000E+01 volume 0.99931E-04 ppm1 4.528 ppm2 2.852 CV 1 ASSI { 847} (( segid " " and resid 18 and name HB )) ( segid " " and resid 18 and name HG2%) 2.900 1.100 1.100 peak 847 spectrum 1 weight 0.10000E+01 volume 0.21005E-02 ppm1 4.516 ppm2 1.436 CV 1 ASSI { 848} (( segid " " and resid 31 and name HB )) (( segid " " and resid 31 and name HN )) 4.000 2.000 2.000 peak 848 spectrum 1 weight 0.10000E+01 volume 0.53593E-03 ppm1 4.305 ppm2 7.979 CV 1 ASSI { 849} (( segid " " and resid 31 and name HB )) (( segid " " and resid 32 and name HN )) 3.300 1.300 1.300 peak 849 spectrum 1 weight 0.10000E+01 volume 0.18401E-02 ppm1 4.307 ppm2 8.586 CV 1 ASSI { 850} (( segid " " and resid 31 and name HA )) (( segid " " and resid 30 and name HN )) 5.500 3.800 0.500 peak 850 spectrum 1 weight 0.10000E+01 volume 0.16668E-03 ppm1 4.318 ppm2 7.376 CV 1 ASSI { 851} (( segid " " and resid 31 and name HB )) (( segid " " and resid 30 and name HN )) 4.900 3.000 1.100 peak 851 spectrum 1 weight 0.10000E+01 volume 0.24153E-03 ppm1 4.318 ppm2 7.373 CV 1 ASSI { 853} (( segid " " and resid 31 and name HB )) ( segid " " and resid 31 and name HG2%) 2.400 0.700 0.700 peak 853 spectrum 1 weight 0.10000E+01 volume 0.66018E-02 ppm1 4.310 ppm2 1.221 CV 1 ASSI { 854} (( segid " " and resid 24 and name HA )) ( segid " " and resid 27 and name HD2%) 3.100 1.200 1.200 peak 854 spectrum 1 weight 0.10000E+01 volume 0.32577E-02 ppm1 4.063 ppm2 1.159 CV 1 OR { 854} (( segid " " and resid 24 and name HA )) ( segid " " and resid 27 and name HD1%) ASSI { 855} ( segid " " and resid 27 and name HD1%) (( segid " " and resid 27 and name HN )) 4.300 2.300 1.700 peak 855 spectrum 1 weight 0.10000E+01 volume 0.73311E-03 ppm1 1.157 ppm2 8.191 CV 1 ASSI { 856} (( segid " " and resid 27 and name HG )) (( segid " " and resid 27 and name HN )) 3.900 1.900 1.900 peak 856 spectrum 1 weight 0.10000E+01 volume 0.21187E-02 ppm1 2.003 ppm2 8.191 CV 1 ASSI { 864} (( segid " " and resid 22 and name HD22)) (( segid " " and resid 23 and name HN )) 2.600 2.600 3.400 peak 864 spectrum 1 weight 0.10000E+01 volume 0.13771E-02 ppm1 7.221 ppm2 7.587 CV 1 ASSI { 865} (( segid " " and resid 26 and name HN )) (( segid " " and resid 23 and name HN )) 2.600 2.600 3.400 peak 865 spectrum 1 weight 0.10000E+01 volume 0.13099E-02 ppm1 7.282 ppm2 7.587 CV 1 ASSI { 866} ( segid " " and resid 8 and name HD% ) (( segid " " and resid 23 and name HN )) 4.800 2.800 1.200 peak 866 spectrum 1 weight 0.10000E+01 volume 0.18906E-03 ppm1 7.158 ppm2 7.587 CV 1 ASSI { 867} (( segid " " and resid 23 and name HN )) (( segid " " and resid 25 and name HN )) 4.200 2.200 1.800 peak 867 spectrum 1 weight 0.10000E+01 volume 0.48500E-03 ppm1 7.587 ppm2 7.838 CV 1 ASSI { 868} (( segid " " and resid 23 and name HN )) (( segid " " and resid 20 and name HN )) 5.700 4.100 0.300 peak 868 spectrum 1 weight 0.10000E+01 volume 0.50157E-04 ppm1 7.585 ppm2 8.198 CV 1 ASSI { 871} (( segid " " and resid 23 and name HB3 )) (( segid " " and resid 22 and name HN )) 6.000 4.600 0.000 peak 871 spectrum 1 weight 0.10000E+01 volume 0.10456E-03 ppm1 2.542 ppm2 8.061 CV 1 ASSI { 872} (( segid " " and resid 23 and name HB2 )) ( segid " " and resid 17 and name HD% ) 3.200 1.300 1.300 peak 872 spectrum 1 weight 0.10000E+01 volume 0.10325E-02 ppm1 3.124 ppm2 7.292 CV 1 ASSI { 873} (( segid " " and resid 23 and name HB2 )) ( segid " " and resid 8 and name HD% ) 3.300 1.300 1.300 peak 873 spectrum 1 weight 0.10000E+01 volume 0.31330E-03 ppm1 3.124 ppm2 7.145 CV 1 ASSI { 874} (( segid " " and resid 23 and name HA )) ( segid " " and resid 17 and name HD% ) 2.400 2.400 3.600 peak 874 spectrum 1 weight 0.10000E+01 volume 0.70493E-02 ppm1 3.021 ppm2 7.292 CV 1 ASSI { 876} (( segid " " and resid 23 and name HB3 )) ( segid " " and resid 17 and name HD% ) 3.600 1.600 1.600 peak 876 spectrum 1 weight 0.10000E+01 volume 0.32237E-02 ppm1 2.542 ppm2 7.291 CV 1 ASSI { 877} (( segid " " and resid 23 and name HB3 )) ( segid " " and resid 8 and name HD% ) 2.900 2.900 3.100 peak 877 spectrum 1 weight 0.10000E+01 volume 0.62160E-03 ppm1 2.542 ppm2 7.143 CV 1 ASSI { 884} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 23 and name HB3 )) 4.200 2.200 1.800 peak 884 spectrum 1 weight 0.10000E+01 volume 0.10159E-02 ppm1 3.382 ppm2 2.543 CV 1 ASSI { 886} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 23 and name HB3 )) 4.100 2.100 1.900 peak 886 spectrum 1 weight 0.10000E+01 volume 0.23023E-02 ppm1 2.846 ppm2 2.544 CV 1 ASSI { 888} (( segid " " and resid 26 and name HN )) (( segid " " and resid 24 and name HN )) 3.700 1.700 1.700 peak 888 spectrum 1 weight 0.10000E+01 volume 0.64435E-03 ppm1 7.276 ppm2 8.451 CV 1 ASSI { 889} (( segid " " and resid 22 and name HN )) (( segid " " and resid 24 and name HN )) 3.900 1.900 1.900 peak 889 spectrum 1 weight 0.10000E+01 volume 0.65091E-03 ppm1 8.062 ppm2 8.449 CV 1 ASSI { 890} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 24 and name HN )) 3.100 3.100 2.900 peak 890 spectrum 1 weight 0.10000E+01 volume 0.37519E-02 ppm1 1.406 ppm2 8.449 CV 1 ASSI { 891} ( segid " " and resid 24 and name HB% ) (( segid " " and resid 22 and name HN )) 3.200 3.200 2.800 peak 891 spectrum 1 weight 0.10000E+01 volume 0.40011E-03 ppm1 1.392 ppm2 8.063 CV 1 ASSI { 892} (( segid " " and resid 25 and name HA )) ( segid " " and resid 24 and name HB% ) 4.200 2.200 1.800 peak 892 spectrum 1 weight 0.10000E+01 volume 0.48539E-03 ppm1 3.961 ppm2 1.394 CV 1 ASSI { 893} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 25 and name HN )) 4.900 2.900 1.100 peak 893 spectrum 1 weight 0.10000E+01 volume 0.33144E-03 ppm1 2.662 ppm2 7.840 CV 1 ASSI { 894} (( segid " " and resid 23 and name HA )) (( segid " " and resid 25 and name HN )) 4.700 2.800 1.300 peak 894 spectrum 1 weight 0.10000E+01 volume 0.21838E-03 ppm1 3.021 ppm2 7.840 CV 1 ASSI { 895} (( segid " " and resid 26 and name HA )) (( segid " " and resid 25 and name HN )) 5.800 4.200 0.200 peak 895 spectrum 1 weight 0.10000E+01 volume 0.15935E-03 ppm1 4.155 ppm2 7.840 CV 1 ASSI { 896} (( segid " " and resid 22 and name HA )) (( segid " " and resid 25 and name HN )) 3.200 1.300 1.300 peak 896 spectrum 1 weight 0.10000E+01 volume 0.16734E-02 ppm1 4.418 ppm2 7.840 CV 1 ASSI { 897} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 26 and name HN )) 5.000 3.100 1.000 peak 897 spectrum 1 weight 0.10000E+01 volume 0.37272E-03 ppm1 1.944 ppm2 7.275 CV 1 ASSI { 900} (( segid " " and resid 25 and name HG2 )) (( segid " " and resid 26 and name HN )) 4.700 2.800 1.300 peak 900 spectrum 1 weight 0.10000E+01 volume 0.12385E-03 ppm1 1.687 ppm2 7.278 CV 1 ASSI { 901} (( segid " " and resid 25 and name HG3 )) (( segid " " and resid 26 and name HN )) 4.300 2.300 1.700 peak 901 spectrum 1 weight 0.10000E+01 volume 0.12308E-03 ppm1 1.561 ppm2 7.278 CV 1 ASSI { 902} (( segid " " and resid 22 and name HA )) (( segid " " and resid 25 and name HE )) 2.900 1.100 1.100 peak 902 spectrum 1 weight 0.10000E+01 volume 0.19940E-02 ppm1 4.418 ppm2 7.293 CV 1 ASSI { 903} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 25 and name HE )) 2.400 0.700 0.700 peak 903 spectrum 1 weight 0.10000E+01 volume 0.33823E-02 ppm1 2.884 ppm2 7.295 CV 1 ASSI { 904} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 25 and name HE )) 3.900 1.900 1.900 peak 904 spectrum 1 weight 0.10000E+01 volume 0.11077E-02 ppm1 2.662 ppm2 7.293 CV 1 ASSI { 905} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 25 and name HE )) 3.300 1.400 1.400 peak 905 spectrum 1 weight 0.10000E+01 volume 0.10395E-02 ppm1 2.925 ppm2 7.295 CV 1 ASSI { 906} (( segid " " and resid 26 and name HA )) (( segid " " and resid 25 and name HE )) 4.200 2.300 1.800 peak 906 spectrum 1 weight 0.10000E+01 volume 0.52553E-03 ppm1 4.155 ppm2 7.295 CV 1 ASSI { 907} (( segid " " and resid 27 and name HA )) (( segid " " and resid 26 and name HN )) 5.100 3.300 0.900 peak 907 spectrum 1 weight 0.10000E+01 volume 0.32989E-03 ppm1 3.868 ppm2 7.276 CV 1 ASSI { 910} (( segid " " and resid 18 and name HA )) ( segid " " and resid 8 and name HD% ) 3.400 1.400 1.400 peak 910 spectrum 1 weight 0.10000E+01 volume 0.98196E-03 ppm1 4.523 ppm2 7.146 CV 1 ASSI { 911} (( segid " " and resid 18 and name HB )) ( segid " " and resid 8 and name HD% ) 4.400 2.400 1.600 peak 911 spectrum 1 weight 0.10000E+01 volume 0.43677E-03 ppm1 4.515 ppm2 7.144 CV 1 ASSI { 912} (( segid " " and resid 18 and name HA )) ( segid " " and resid 8 and name HE% ) 5.400 3.600 0.600 peak 912 spectrum 1 weight 0.10000E+01 volume 0.10881E-03 ppm1 4.523 ppm2 7.419 CV 1 ASSI { 913} (( segid " " and resid 18 and name HB )) ( segid " " and resid 8 and name HE% ) 6.000 6.000 0.000 peak 913 spectrum 1 weight 0.10000E+01 volume 0.23151E-04 ppm1 4.511 ppm2 7.421 CV 1 ASSI { 914} (( segid " " and resid 25 and name HA )) (( segid " " and resid 28 and name HN )) 3.700 1.700 1.700 peak 914 spectrum 1 weight 0.10000E+01 volume 0.55445E-03 ppm1 3.973 ppm2 7.036 CV 1 ASSI { 915} ( segid " " and resid 9 and name HG1%) ( segid " " and resid 17 and name HD% ) 5.100 3.200 0.900 peak 915 spectrum 1 weight 0.10000E+01 volume 0.31677E-03 ppm1 0.816 ppm2 7.293 CV 1 ASSI { 916} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 26 and name HN )) 5.100 3.200 0.900 peak 916 spectrum 1 weight 0.10000E+01 volume 0.32488E-03 ppm1 1.764 ppm2 7.277 CV 1 ASSI { 920} (( segid " " and resid 26 and name HD2 )) (( segid " " and resid 27 and name HN )) 3.900 1.900 1.900 peak 920 spectrum 1 weight 0.10000E+01 volume 0.48887E-03 ppm1 6.986 ppm2 8.191 CV 1 ASSI { 922} (( segid " " and resid 17 and name HZ )) (( segid " " and resid 26 and name HE1 )) 3.700 1.700 1.700 peak 922 spectrum 1 weight 0.10000E+01 volume 0.12729E-02 ppm1 6.172 ppm2 7.995 CV 1 ASSI { 923} (( segid " " and resid 17 and name HZ )) (( segid " " and resid 15 and name HN )) 4.000 2.000 2.000 peak 923 spectrum 1 weight 0.10000E+01 volume 0.91829E-04 ppm1 6.169 ppm2 8.317 CV 1 ASSI { 924} (( segid " " and resid 30 and name HD2 )) (( segid " " and resid 26 and name HE1 )) 3.900 1.900 1.900 peak 924 spectrum 1 weight 0.10000E+01 volume 0.60808E-03 ppm1 6.834 ppm2 7.995 CV 1 ASSI { 925} (( segid " " and resid 26 and name HE1 )) (( segid " " and resid 30 and name HE1 )) 3.700 1.700 1.700 peak 925 spectrum 1 weight 0.10000E+01 volume 0.56215E-03 ppm1 7.995 ppm2 8.131 CV 1 ASSI { 926} (( segid " " and resid 26 and name HD2 )) (( segid " " and resid 26 and name HN )) 4.300 2.400 1.700 peak 926 spectrum 1 weight 0.10000E+01 volume 0.10279E-02 ppm1 6.986 ppm2 7.276 CV 1 ASSI { 929} (( segid " " and resid 27 and name HA )) (( segid " " and resid 26 and name HD2 )) 2.700 0.900 0.900 peak 929 spectrum 1 weight 0.10000E+01 volume 0.32688E-02 ppm1 3.867 ppm2 6.983 CV 1 ASSI { 930} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HE1 )) 6.000 4.600 0.000 peak 930 spectrum 1 weight 0.10000E+01 volume 0.10803E-03 ppm1 2.930 ppm2 7.994 CV 1 ASSI { 936} ( segid " " and resid 27 and name HD1%) (( segid " " and resid 30 and name HD2 )) 2.900 1.000 1.000 peak 936 spectrum 1 weight 0.10000E+01 volume 0.22035E-02 ppm1 1.146 ppm2 6.829 CV 1 ASSI { 937} (( segid " " and resid 29 and name HB )) (( segid " " and resid 30 and name HD2 )) 5.700 4.000 0.300 peak 937 spectrum 1 weight 0.10000E+01 volume 0.20681E-03 ppm1 1.966 ppm2 6.830 CV 1 ASSI { 938} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 26 and name HD2 )) 4.300 2.300 1.700 peak 938 spectrum 1 weight 0.10000E+01 volume 0.12000E-02 ppm1 1.764 ppm2 6.985 CV 1 ASSI { 939} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 30 and name HD2 )) 5.200 3.400 0.800 peak 939 spectrum 1 weight 0.10000E+01 volume 0.55715E-03 ppm1 1.764 ppm2 6.827 CV 1 ASSI { 940} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 26 and name HD2 )) 3.800 1.800 1.800 peak 940 spectrum 1 weight 0.10000E+01 volume 0.69414E-03 ppm1 1.943 ppm2 6.987 CV 1 ASSI { 941} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 30 and name HD2 )) 5.100 3.300 0.900 peak 941 spectrum 1 weight 0.10000E+01 volume 0.34725E-03 ppm1 1.943 ppm2 6.829 CV 1 ASSI { 942} (( segid " " and resid 27 and name HG )) (( segid " " and resid 26 and name HD2 )) 4.900 3.000 1.100 peak 942 spectrum 1 weight 0.10000E+01 volume 0.54480E-03 ppm1 2.003 ppm2 6.985 CV 1 ASSI { 943} (( segid " " and resid 27 and name HG )) (( segid " " and resid 30 and name HD2 )) 5.400 3.600 0.600 peak 943 spectrum 1 weight 0.10000E+01 volume 0.21723E-03 ppm1 2.003 ppm2 6.829 CV 1 ASSI { 944} ( segid " " and resid 27 and name HD1%) (( segid " " and resid 26 and name HD2 )) 3.100 1.200 1.200 peak 944 spectrum 1 weight 0.10000E+01 volume 0.33422E-02 ppm1 1.157 ppm2 6.985 CV 1 ASSI { 946} ( segid " " and resid 27 and name HD1%) (( segid " " and resid 26 and name HN )) 5.000 3.100 1.000 peak 946 spectrum 1 weight 0.10000E+01 volume 0.37774E-03 ppm1 1.157 ppm2 7.280 CV 1 ASSI { 947} ( segid " " and resid 27 and name HD1%) (( segid " " and resid 28 and name HN )) 4.200 2.200 1.800 peak 947 spectrum 1 weight 0.10000E+01 volume 0.61464E-03 ppm1 1.157 ppm2 7.035 CV 1 ASSI { 948} (( segid " " and resid 26 and name HB2 )) ( segid " " and resid 17 and name HE% ) 3.200 1.300 1.300 peak 948 spectrum 1 weight 0.10000E+01 volume 0.86041E-03 ppm1 2.925 ppm2 6.861 CV 1 ASSI { 949} (( segid " " and resid 26 and name HB3 )) ( segid " " and resid 17 and name HE% ) 3.700 1.700 1.700 peak 949 spectrum 1 weight 0.10000E+01 volume 0.11328E-02 ppm1 2.662 ppm2 6.861 CV 1 ASSI { 951} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 17 and name HZ )) 2.900 1.000 1.000 peak 951 spectrum 1 weight 0.10000E+01 volume 0.12073E-02 ppm1 2.925 ppm2 6.180 CV 1 ASSI { 952} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 17 and name HZ )) 3.500 1.500 1.500 peak 952 spectrum 1 weight 0.10000E+01 volume 0.18736E-02 ppm1 2.665 ppm2 6.180 CV 1 ASSI { 959} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HN )) 3.400 1.400 1.400 peak 959 spectrum 1 weight 0.10000E+01 volume 0.40937E-02 ppm1 1.898 ppm2 7.035 CV 1 ASSI { 960} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 28 and name HN )) 2.100 0.600 0.600 peak 960 spectrum 1 weight 0.10000E+01 volume 0.84692E-02 ppm1 1.770 ppm2 7.038 CV 1 ASSI { 965} (( segid " " and resid 28 and name HA )) (( segid " " and resid 30 and name HN )) 3.600 1.600 1.600 peak 965 spectrum 1 weight 0.10000E+01 volume 0.66287E-03 ppm1 4.091 ppm2 7.374 CV 1 ASSI { 966} (( segid " " and resid 28 and name HE3 )) (( segid " " and resid 28 and name HB2 )) 4.700 2.800 1.300 peak 966 spectrum 1 weight 0.10000E+01 volume 0.14623E-03 ppm1 2.981 ppm2 1.894 CV 1 OR { 966} (( segid " " and resid 28 and name HE2 )) (( segid " " and resid 28 and name HB2 )) ASSI { 967} (( segid " " and resid 28 and name HE2 )) (( segid " " and resid 28 and name HG2 )) 3.100 1.200 1.200 peak 967 spectrum 1 weight 0.10000E+01 volume 0.22768E-02 ppm1 2.979 ppm2 1.577 CV 1 OR { 967} (( segid " " and resid 28 and name HE3 )) (( segid " " and resid 28 and name HG2 )) ASSI { 968} (( segid " " and resid 28 and name HE2 )) (( segid " " and resid 28 and name HG3 )) 3.200 1.300 1.300 peak 968 spectrum 1 weight 0.10000E+01 volume 0.14909E-02 ppm1 2.981 ppm2 1.480 CV 1 OR { 968} (( segid " " and resid 28 and name HE3 )) (( segid " " and resid 28 and name HG3 )) ASSI { 969} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HB3 )) 1.800 0.400 0.400 peak 969 spectrum 1 weight 0.10000E+01 volume 0.78595E-02 ppm1 1.898 ppm2 1.765 CV 1 ASSI { 974} (( segid " " and resid 28 and name HG3 )) (( segid " " and resid 29 and name HN )) 4.000 2.000 2.000 peak 974 spectrum 1 weight 0.10000E+01 volume 0.17247E-03 ppm1 1.470 ppm2 8.013 CV 1 ASSI { 975} (( segid " " and resid 28 and name HD3 )) (( segid " " and resid 29 and name HN )) 6.000 5.000 0.000 peak 975 spectrum 1 weight 0.10000E+01 volume 0.11884E-03 ppm1 1.679 ppm2 8.010 CV 1 OR { 975} (( segid " " and resid 28 and name HD2 )) (( segid " " and resid 29 and name HN )) ASSI { 976} (( segid " " and resid 28 and name HG2 )) (( segid " " and resid 29 and name HN )) 4.300 2.300 1.700 peak 976 spectrum 1 weight 0.10000E+01 volume 0.13852E-03 ppm1 1.586 ppm2 8.010 CV 1 ASSI { 980} (( segid " " and resid 29 and name HA )) (( segid " " and resid 32 and name HB3 )) 3.800 1.800 1.800 peak 980 spectrum 1 weight 0.10000E+01 volume 0.74159E-03 ppm1 3.899 ppm2 2.716 CV 1 OR { 980} (( segid " " and resid 29 and name HA )) (( segid " " and resid 32 and name HB2 )) ASSI { 986} ( segid " " and resid 27 and name HD1%) (( segid " " and resid 30 and name HE1 )) 4.200 2.200 1.800 peak 986 spectrum 1 weight 0.10000E+01 volume 0.75777E-03 ppm1 1.159 ppm2 8.132 CV 1 ASSI { 987} (( segid " " and resid 30 and name HN )) (( segid " " and resid 32 and name HN )) 4.300 2.300 1.700 peak 987 spectrum 1 weight 0.10000E+01 volume 0.50044E-03 ppm1 7.376 ppm2 8.588 CV 1 ASSI { 988} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 30 and name HE1 )) 6.000 4.700 0.000 peak 988 spectrum 1 weight 0.10000E+01 volume 0.23305E-03 ppm1 0.685 ppm2 8.135 CV 1 ASSI { 989} (( segid " " and resid 30 and name HD2 )) (( segid " " and resid 26 and name HD2 )) 2.700 0.900 0.900 peak 989 spectrum 1 weight 0.10000E+01 volume 0.40167E-02 ppm1 6.838 ppm2 6.984 CV 1 ASSI { 990} (( segid " " and resid 31 and name HA )) (( segid " " and resid 30 and name HB2 )) 5.300 3.500 0.700 peak 990 spectrum 1 weight 0.10000E+01 volume 0.11073E-03 ppm1 4.311 ppm2 3.333 CV 1 ASSI { 991} (( segid " " and resid 31 and name HA )) (( segid " " and resid 30 and name HB3 )) 4.800 2.900 1.200 peak 991 spectrum 1 weight 0.10000E+01 volume 0.17054E-03 ppm1 4.311 ppm2 3.244 CV 1 ASSI { 992} (( segid " " and resid 30 and name HA )) (( segid " " and resid 32 and name HN )) 4.800 2.900 1.200 peak 992 spectrum 1 weight 0.10000E+01 volume 0.23151E-03 ppm1 4.791 ppm2 8.586 CV 1 ASSI { 993} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 31 and name HN )) 3.500 1.500 1.500 peak 993 spectrum 1 weight 0.10000E+01 volume 0.21684E-03 ppm1 2.716 ppm2 7.980 CV 1 OR { 993} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 31 and name HN )) ASSI { 994} (( segid " " and resid 32 and name HA )) (( segid " " and resid 31 and name HN )) 6.000 4.700 0.000 peak 994 spectrum 1 weight 0.10000E+01 volume 0.11537E-03 ppm1 4.676 ppm2 7.978 CV 1 ASSI { 995} (( segid " " and resid 31 and name HB )) (( segid " " and resid 30 and name HB2 )) 5.300 3.500 0.700 peak 995 spectrum 1 weight 0.10000E+01 volume 0.84884E-04 ppm1 4.303 ppm2 3.333 CV 1 ASSI { 996} (( segid " " and resid 31 and name HB )) (( segid " " and resid 30 and name HB3 )) 3.800 3.800 2.200 peak 996 spectrum 1 weight 0.10000E+01 volume 0.13543E-03 ppm1 4.301 ppm2 3.244 CV 1 ASSI { 999} (( segid " " and resid 31 and name HA )) (( segid " " and resid 32 and name HB2 )) 4.300 2.300 1.700 peak 999 spectrum 1 weight 0.10000E+01 volume 0.61273E-03 ppm1 4.314 ppm2 2.721 CV 1 OR { 999} (( segid " " and resid 31 and name HA )) (( segid " " and resid 32 and name HB3 )) ASSI { 1000} (( segid " " and resid 31 and name HB )) (( segid " " and resid 32 and name HB2 )) 5.000 3.100 1.000 peak 1000 spectrum 1 weight 0.10000E+01 volume 0.21877E-03 ppm1 4.303 ppm2 2.721 CV 1 OR { 1000} (( segid " " and resid 31 and name HB )) (( segid " " and resid 32 and name HB3 )) ASSI { 1001} (( segid " " and resid 28 and name HA )) ( segid " " and resid 31 and name HG2%) 3.600 1.600 1.600 peak 1001 spectrum 1 weight 0.10000E+01 volume 0.76821E-03 ppm1 4.084 ppm2 1.222 CV 1 ASSI { 1002} (( segid " " and resid 30 and name HA )) ( segid " " and resid 31 and name HG2%) 5.200 3.400 0.800 peak 1002 spectrum 1 weight 0.10000E+01 volume 0.19215E-03 ppm1 4.796 ppm2 1.225 CV 1 ASSI { 1003} (( segid " " and resid 30 and name HB2 )) ( segid " " and resid 31 and name HG2%) 3.600 1.600 1.600 peak 1003 spectrum 1 weight 0.10000E+01 volume 0.73194E-03 ppm1 3.340 ppm2 1.224 CV 1 ASSI { 1004} (( segid " " and resid 30 and name HB3 )) ( segid " " and resid 31 and name HG2%) 4.300 2.300 1.700 peak 1004 spectrum 1 weight 0.10000E+01 volume 0.61656E-03 ppm1 3.242 ppm2 1.224 CV 1 ASSI { 1005} (( segid " " and resid 32 and name HB2 )) ( segid " " and resid 31 and name HG2%) 2.900 2.900 3.100 peak 1005 spectrum 1 weight 0.10000E+01 volume 0.61851E-03 ppm1 2.720 ppm2 1.224 CV 1 OR { 1005} (( segid " " and resid 32 and name HB3 )) ( segid " " and resid 31 and name HG2%) ASSI { 1006} (( segid " " and resid 28 and name HA )) (( segid " " and resid 32 and name HN )) 3.500 1.500 1.500 peak 1006 spectrum 1 weight 0.10000E+01 volume 0.93912E-03 ppm1 4.085 ppm2 8.587 CV 1 ASSI { 1007} (( segid " " and resid 34 and name HA )) (( segid " " and resid 33 and name HN )) 3.600 1.700 1.700 peak 1007 spectrum 1 weight 0.10000E+01 volume 0.81722E-03 ppm1 4.440 ppm2 8.099 CV 1 ASSI { 1008} (( segid " " and resid 32 and name HA )) ( segid " " and resid 33 and name HG2%) 5.000 3.100 1.000 peak 1008 spectrum 1 weight 0.10000E+01 volume 0.11922E-03 ppm1 4.676 ppm2 1.226 CV 1 ASSI { 1009} (( segid " " and resid 14 and name HA )) (( segid " " and resid 13 and name HN )) 3.500 1.500 1.500 peak 1009 spectrum 1 weight 0.10000E+01 volume 0.73385E-03 ppm1 4.226 ppm2 8.393 CV 1 ASSI { 1011} (( segid " " and resid 17 and name HB2 )) ( segid " " and resid 17 and name HE% ) 4.700 2.700 1.300 peak 1011 spectrum 1 weight 0.10000E+01 volume 0.44373E-03 ppm1 3.387 ppm2 6.861 CV 1 ASSI { 1012} (( segid " " and resid 2 and name HA )) (( segid " " and resid 2 and name HB3 )) 6.000 5.500 0.000 peak 1012 spectrum 1 weight 0.10000E+01 volume 0.15819E-04 ppm1 4.555 ppm2 3.854 CV 1 ASSI { 1016} (( segid " " and resid 8 and name HB2 )) ( segid " " and resid 8 and name HD% ) 3.200 1.200 1.200 peak 1016 spectrum 1 weight 0.10000E+01 volume 0.94686E-03 ppm1 3.021 ppm2 7.140 CV 1 ASSI { 1018} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HB2 )) 3.100 1.200 1.200 peak 1018 spectrum 1 weight 0.10000E+01 volume 0.16437E-02 ppm1 4.415 ppm2 2.915 CV 1 ASSI { 1019} (( segid " " and resid 22 and name HB2 )) (( segid " " and resid 22 and name HD22)) 3.500 1.600 1.600 peak 1019 spectrum 1 weight 0.10000E+01 volume 0.18293E-02 ppm1 2.913 ppm2 7.222 CV 1 ASSI { 1020} (( segid " " and resid 22 and name HB2 )) (( segid " " and resid 25 and name HE )) 4.100 2.100 1.900 peak 1020 spectrum 1 weight 0.10000E+01 volume 0.11016E-02 ppm1 2.911 ppm2 7.295 CV 1 ASSI { 1021} (( segid " " and resid 22 and name HB2 )) (( segid " " and resid 22 and name HD21)) 2.600 0.800 0.800 peak 1021 spectrum 1 weight 0.10000E+01 volume 0.75316E-03 ppm1 2.911 ppm2 7.520 CV 1 ASSI { 1022} (( segid " " and resid 22 and name HB2 )) (( segid " " and resid 23 and name HN )) 2.600 0.800 0.800 peak 1022 spectrum 1 weight 0.10000E+01 volume 0.17189E-02 ppm1 2.910 ppm2 7.585 CV 1 ASSI { 1023} (( segid " " and resid 22 and name HB2 )) (( segid " " and resid 22 and name HN )) 2.800 1.000 1.000 peak 1023 spectrum 1 weight 0.10000E+01 volume 0.10318E-02 ppm1 2.911 ppm2 8.061 CV 1 ASSI { 1026} (( segid " " and resid 19 and name HG1 )) (( segid " " and resid 19 and name HB )) 3.100 1.200 1.200 peak 1026 spectrum 1 weight 0.10000E+01 volume 0.72345E-03 ppm1 5.511 ppm2 4.419 CV 1 ASSI { 1027} (( segid " " and resid 19 and name HG1 )) (( segid " " and resid 22 and name HB2 )) 4.900 3.000 1.100 peak 1027 spectrum 1 weight 0.10000E+01 volume 0.17247E-03 ppm1 5.511 ppm2 2.915 CV 1 ASSI { 1028} (( segid " " and resid 19 and name HG1 )) (( segid " " and resid 22 and name HB3 )) 5.800 4.200 0.200 peak 1028 spectrum 1 weight 0.10000E+01 volume 0.21028E-03 ppm1 5.506 ppm2 2.885 CV 1 ASSI { 1029} (( segid " " and resid 19 and name HG1 )) ( segid " " and resid 21 and name HB% ) 3.100 1.200 1.200 peak 1029 spectrum 1 weight 0.10000E+01 volume 0.12188E-02 ppm1 5.511 ppm2 1.301 CV 1 ASSI { 1030} (( segid " " and resid 19 and name HG1 )) ( segid " " and resid 19 and name HG2%) 2.600 0.800 0.800 peak 1030 spectrum 1 weight 0.10000E+01 volume 0.54597E-02 ppm1 5.509 ppm2 1.252 CV 1 ASSI { 1031} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 7 and name HB3 )) 1.800 0.400 0.400 peak 1031 spectrum 1 weight 0.10000E+01 volume 0.88780E-02 ppm1 1.970 ppm2 1.121 CV 1 ASSI { 1032} (( segid " " and resid 7 and name HG3 )) (( segid " " and resid 7 and name HB3 )) 3.100 1.200 1.200 peak 1032 spectrum 1 weight 0.10000E+01 volume 0.80409E-03 ppm1 1.536 ppm2 1.121 CV 1 ASSI { 1034} (( segid " " and resid 6 and name HA )) (( segid " " and resid 7 and name HG2 )) 4.800 2.900 1.200 peak 1034 spectrum 1 weight 0.10000E+01 volume 0.46147E-03 ppm1 4.534 ppm2 1.712 CV 1 ASSI { 1035} (( segid " " and resid 6 and name HA )) (( segid " " and resid 7 and name HG3 )) 4.600 2.600 1.400 peak 1035 spectrum 1 weight 0.10000E+01 volume 0.78634E-03 ppm1 4.536 ppm2 1.535 CV 1 ASSI { 1036} (( segid " " and resid 6 and name HA )) (( segid " " and resid 7 and name HB3 )) 6.000 5.600 0.000 peak 1036 spectrum 1 weight 0.10000E+01 volume 0.51701E-04 ppm1 4.530 ppm2 1.121 CV 1 ASSI { 1037} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 8 and name HB3 )) 2.200 0.600 0.600 peak 1037 spectrum 1 weight 0.10000E+01 volume 0.27923E-02 ppm1 3.023 ppm2 2.735 CV 1 ASSI { 1038} (( segid " " and resid 12 and name HG12)) (( segid " " and resid 11 and name HN )) 3.800 1.800 1.800 peak 1038 spectrum 1 weight 0.10000E+01 volume 0.88589E-03 ppm1 1.352 ppm2 9.068 CV 1 ASSI { 1039} (( segid " " and resid 12 and name HB )) (( segid " " and resid 11 and name HN )) 3.700 1.800 1.800 peak 1039 spectrum 1 weight 0.10000E+01 volume 0.16761E-02 ppm1 1.156 ppm2 9.068 CV 1 ASSI { 1040} (( segid " " and resid 12 and name HG13)) (( segid " " and resid 11 and name HN )) 6.000 5.500 0.000 peak 1040 spectrum 1 weight 0.10000E+01 volume 0.13736E-03 ppm1 1.066 ppm2 9.068 CV 1 ASSI { 1041} (( segid " " and resid 12 and name HA )) (( segid " " and resid 11 and name HN )) 5.400 3.600 0.600 peak 1041 spectrum 1 weight 0.10000E+01 volume 0.17209E-03 ppm1 3.864 ppm2 9.068 CV 1 ASSI { 1044} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 11 and name HN )) 3.400 1.400 1.400 peak 1044 spectrum 1 weight 0.10000E+01 volume 0.25195E-03 ppm1 0.686 ppm2 9.066 CV 1 ASSI { 1045} (( segid " " and resid 13 and name HB2 )) (( segid " " and resid 15 and name HN )) 5.200 3.300 0.800 peak 1045 spectrum 1 weight 0.10000E+01 volume 0.29671E-03 ppm1 3.518 ppm2 8.319 CV 1 ASSI { 1046} (( segid " " and resid 14 and name HA )) (( segid " " and resid 10 and name HN )) 3.600 1.700 1.700 peak 1046 spectrum 1 weight 0.10000E+01 volume 0.74081E-03 ppm1 4.227 ppm2 9.402 CV 1 ASSI { 1047} (( segid " " and resid 15 and name HA )) ( segid " " and resid 17 and name HE% ) 5.700 4.000 0.300 peak 1047 spectrum 1 weight 0.10000E+01 volume 0.23421E-03 ppm1 4.231 ppm2 6.863 CV 1 ASSI { 1048} (( segid " " and resid 15 and name HA )) ( segid " " and resid 16 and name HB% ) 4.500 2.500 1.500 peak 1048 spectrum 1 weight 0.10000E+01 volume 0.12019E-02 ppm1 4.227 ppm2 1.271 CV 1 ASSI { 1050} (( segid " " and resid 9 and name HA )) (( segid " " and resid 17 and name HN )) 3.500 1.500 1.500 peak 1050 spectrum 1 weight 0.10000E+01 volume 0.22494E-02 ppm1 4.620 ppm2 9.063 CV 1 ASSI { 1051} (( segid " " and resid 12 and name HB )) (( segid " " and resid 14 and name HN )) 4.500 2.500 1.500 peak 1051 spectrum 1 weight 0.10000E+01 volume 0.97926E-03 ppm1 1.166 ppm2 8.267 CV 1 ASSI { 1052} (( segid " " and resid 19 and name HB )) (( segid " " and resid 21 and name HN )) 2.600 0.800 0.800 peak 1052 spectrum 1 weight 0.10000E+01 volume 0.31334E-02 ppm1 4.419 ppm2 8.558 CV 1 ASSI { 1053} ( segid " " and resid 19 and name HG2%) ( segid " " and resid 8 and name HD% ) 4.500 2.500 1.500 peak 1053 spectrum 1 weight 0.10000E+01 volume 0.81761E-03 ppm1 1.251 ppm2 7.143 CV 1 ASSI { 1054} (( segid " " and resid 6 and name HA )) (( segid " " and resid 8 and name HN )) 3.100 1.200 1.200 peak 1054 spectrum 1 weight 0.10000E+01 volume 0.14323E-02 ppm1 4.532 ppm2 7.899 CV 1 ASSI { 1055} (( segid " " and resid 27 and name HA )) (( segid " " and resid 30 and name HD2 )) 2.300 0.600 0.600 peak 1055 spectrum 1 weight 0.10000E+01 volume 0.71302E-02 ppm1 3.867 ppm2 6.830 CV 1 ASSI { 1056} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 22 and name HD22)) 5.500 3.800 0.500 peak 1056 spectrum 1 weight 0.10000E+01 volume 0.11058E-02 ppm1 3.384 ppm2 7.220 CV 1 ASSI { 1058} (( segid " " and resid 17 and name HA )) (( segid " " and resid 6 and name HD2 )) 3.500 1.500 1.500 peak 1058 spectrum 1 weight 0.10000E+01 volume 0.98813E-03 ppm1 4.771 ppm2 2.998 CV 1 OR { 1058} (( segid " " and resid 17 and name HA )) (( segid " " and resid 6 and name HD3 )) ASSI { 1059} (( segid " " and resid 26 and name HA )) (( segid " " and resid 29 and name HN )) 4.000 2.000 2.000 peak 1059 spectrum 1 weight 0.10000E+01 volume 0.40011E-03 ppm1 4.155 ppm2 8.006 CV 1 ASSI { 1060} (( segid " " and resid 20 and name HG3 )) ( segid " " and resid 8 and name HE% ) 3.800 1.800 1.800 peak 1060 spectrum 1 weight 0.10000E+01 volume 0.39432E-03 ppm1 1.095 ppm2 7.418 CV 1 OR { 1060} (( segid " " and resid 20 and name HG2 )) ( segid " " and resid 8 and name HE% ) ASSI { 1061} (( segid " " and resid 20 and name HB3 )) ( segid " " and resid 8 and name HE% ) 6.000 4.500 0.000 peak 1061 spectrum 1 weight 0.10000E+01 volume 0.30327E-03 ppm1 1.167 ppm2 7.418 CV 1 ASSI { 1062} (( segid " " and resid 20 and name HB2 )) ( segid " " and resid 8 and name HE% ) 5.200 3.400 0.800 peak 1062 spectrum 1 weight 0.10000E+01 volume 0.28475E-03 ppm1 1.395 ppm2 7.418 CV 1 ASSI { 1063} (( segid " " and resid 20 and name HD2 )) ( segid " " and resid 8 and name HE% ) 4.800 2.800 1.200 peak 1063 spectrum 1 weight 0.10000E+01 volume 0.34725E-03 ppm1 1.598 ppm2 7.421 CV 1 OR { 1063} (( segid " " and resid 20 and name HD3 )) ( segid " " and resid 8 and name HE% ) ASSI { 1064} (( segid " " and resid 20 and name HD2 )) ( segid " " and resid 8 and name HD% ) 3.400 1.500 1.500 peak 1064 spectrum 1 weight 0.10000E+01 volume 0.23613E-03 ppm1 1.598 ppm2 7.147 CV 1 OR { 1064} (( segid " " and resid 20 and name HD3 )) ( segid " " and resid 8 and name HD% ) ASSI { 1065} (( segid " " and resid 20 and name HB2 )) ( segid " " and resid 8 and name HD% ) 4.300 2.300 1.700 peak 1065 spectrum 1 weight 0.10000E+01 volume 0.81761E-03 ppm1 1.395 ppm2 7.146 CV 1 ASSI { 1066} (( segid " " and resid 20 and name HB3 )) ( segid " " and resid 8 and name HD% ) 4.900 3.000 1.100 peak 1066 spectrum 1 weight 0.10000E+01 volume 0.47073E-03 ppm1 1.167 ppm2 7.147 CV 1 ASSI { 1067} (( segid " " and resid 20 and name HG3 )) ( segid " " and resid 8 and name HD% ) 3.900 1.900 1.900 peak 1067 spectrum 1 weight 0.10000E+01 volume 0.37581E-03 ppm1 1.095 ppm2 7.146 CV 1 OR { 1067} (( segid " " and resid 20 and name HG2 )) ( segid " " and resid 8 and name HD% ) ASSI { 1068} (( segid " " and resid 20 and name HE3 )) ( segid " " and resid 8 and name HE% ) 2.900 1.100 1.100 peak 1068 spectrum 1 weight 0.10000E+01 volume 0.64013E-03 ppm1 2.962 ppm2 7.421 CV 1 OR { 1068} (( segid " " and resid 20 and name HE2 )) ( segid " " and resid 8 and name HE% ) ASSI { 1069} (( segid " " and resid 20 and name HA )) ( segid " " and resid 8 and name HE% ) 4.500 2.500 1.500 peak 1069 spectrum 1 weight 0.10000E+01 volume 0.74737E-03 ppm1 3.045 ppm2 7.421 CV 1 ASSI { 1070} (( segid " " and resid 19 and name HB )) ( segid " " and resid 8 and name HE% ) 4.600 2.700 1.400 peak 1070 spectrum 1 weight 0.10000E+01 volume 0.44486E-03 ppm1 4.420 ppm2 7.420 CV 1 ASSI { 1071} (( segid " " and resid 19 and name HB )) ( segid " " and resid 8 and name HD% ) 5.000 3.100 1.000 peak 1071 spectrum 1 weight 0.10000E+01 volume 0.37581E-03 ppm1 4.420 ppm2 7.144 CV 1 ASSI { 1072} (( segid " " and resid 19 and name HA )) ( segid " " and resid 8 and name HD% ) 3.000 1.100 1.100 peak 1072 spectrum 1 weight 0.10000E+01 volume 0.97539E-03 ppm1 4.713 ppm2 7.148 CV 1 ASSI { 1073} (( segid " " and resid 10 and name HA )) ( segid " " and resid 17 and name HE% ) 5.200 3.300 0.800 peak 1073 spectrum 1 weight 0.10000E+01 volume 0.20758E-03 ppm1 4.355 ppm2 6.863 CV 1 ASSI { 1074} (( segid " " and resid 9 and name HA )) ( segid " " and resid 17 and name HE% ) 5.200 3.300 0.800 peak 1074 spectrum 1 weight 0.10000E+01 volume 0.19292E-03 ppm1 4.617 ppm2 6.863 CV 1 ASSI { 1075} (( segid " " and resid 9 and name HA )) ( segid " " and resid 17 and name HD% ) 3.800 1.800 1.800 peak 1075 spectrum 1 weight 0.10000E+01 volume 0.60346E-03 ppm1 4.615 ppm2 7.295 CV 1 ASSI { 1077} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 22 and name HD22)) 4.400 2.400 1.600 peak 1077 spectrum 1 weight 0.10000E+01 volume 0.12486E-02 ppm1 2.853 ppm2 7.223 CV 1 ASSI { 1078} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 17 and name HZ )) 5.600 3.900 0.400 peak 1078 spectrum 1 weight 0.10000E+01 volume 0.39858E-03 ppm1 3.034 ppm2 6.180 CV 1 ASSI { 1081} (( segid " " and resid 19 and name HB )) ( segid " " and resid 21 and name HB% ) 3.400 1.400 1.400 peak 1081 spectrum 1 weight 0.10000E+01 volume 0.14519E-02 ppm1 4.422 ppm2 1.304 CV 1 ASSI { 1082} (( segid " " and resid 9 and name HA )) (( segid " " and resid 10 and name HB2 )) 4.400 2.400 1.600 peak 1082 spectrum 1 weight 0.10000E+01 volume 0.91985E-03 ppm1 4.619 ppm2 3.424 CV 1 ASSI { 1083} (( segid " " and resid 9 and name HA )) (( segid " " and resid 10 and name HB3 )) 4.700 2.800 1.300 peak 1083 spectrum 1 weight 0.10000E+01 volume 0.68253E-03 ppm1 4.621 ppm2 3.042 CV 1 ASSI { 1084} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 23 and name HN )) 4.100 2.100 1.900 peak 1084 spectrum 1 weight 0.10000E+01 volume 0.37928E-03 ppm1 3.386 ppm2 7.589 CV 1 ASSI { 1085} (( segid " " and resid 14 and name HG )) (( segid " " and resid 13 and name HN )) 3.000 3.000 3.000 peak 1085 spectrum 1 weight 0.10000E+01 volume 0.56833E-03 ppm1 1.386 ppm2 8.396 CV 1 ASSI { 1086} ( segid " " and resid 21 and name HB% ) (( segid " " and resid 4 and name HN )) 3.800 3.800 2.200 peak 1086 spectrum 1 weight 0.10000E+01 volume 0.13427E-03 ppm1 1.309 ppm2 8.592 CV 1 ASSI { 1088} ( segid " " and resid 8 and name HE% ) (( segid " " and resid 22 and name HN )) 5.600 3.900 0.400 peak 1088 spectrum 1 weight 0.10000E+01 volume 0.35497E-03 ppm1 7.402 ppm2 8.049 CV 1 ASSI { 1092} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 8 and name HZ )) 4.200 2.300 1.800 peak 1092 spectrum 1 weight 0.10000E+01 volume 0.34610E-03 ppm1 1.092 ppm2 7.389 CV 1 OR { 1092} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 8 and name HZ )) ASSI { 1094} ( segid " " and resid 31 and name HG2%) (( segid " " and resid 30 and name HN )) 4.600 2.600 1.400 peak 1094 spectrum 1 weight 0.10000E+01 volume 0.22996E-03 ppm1 1.226 ppm2 7.379 CV 1 ASSI { 1095} (( segid " " and resid 5 and name HG3 )) (( segid " " and resid 8 and name HZ )) 5.000 3.200 1.000 peak 1095 spectrum 1 weight 0.10000E+01 volume 0.14777E-03 ppm1 1.372 ppm2 7.391 CV 1 OR { 1095} (( segid " " and resid 5 and name HG2 )) (( segid " " and resid 8 and name HZ )) ASSI { 1097} ( segid " " and resid 18 and name HG2%) ( segid " " and resid 17 and name HD% ) 6.000 5.300 0.000 peak 1097 spectrum 1 weight 0.10000E+01 volume 0.82570E-04 ppm1 1.419 ppm2 7.296 CV 1 ASSI { 1098} (( segid " " and resid 7 and name HG3 )) (( segid " " and resid 8 and name HZ )) 5.600 4.000 0.400 peak 1098 spectrum 1 weight 0.10000E+01 volume 0.18598E-03 ppm1 1.535 ppm2 7.389 CV 1 ASSI { 1099} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 8 and name HZ )) 5.000 3.100 1.000 peak 1099 spectrum 1 weight 0.10000E+01 volume 0.17556E-03 ppm1 1.609 ppm2 7.389 CV 1 OR { 1099} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 8 and name HZ )) ASSI { 1101} (( segid " " and resid 20 and name HA )) (( segid " " and resid 8 and name HZ )) 6.000 4.500 0.000 peak 1101 spectrum 1 weight 0.10000E+01 volume 0.16745E-03 ppm1 3.047 ppm2 7.384 CV 1 ASSI { 1102} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 23 and name HN )) 4.600 2.600 1.400 peak 1102 spectrum 1 weight 0.10000E+01 volume 0.35034E-03 ppm1 2.738 ppm2 7.585 CV 1 ASSI { 1106} (( segid " " and resid 26 and name HA )) (( segid " " and resid 17 and name HZ )) 5.400 3.700 0.600 peak 1106 spectrum 1 weight 0.10000E+01 volume 0.28552E-03 ppm1 4.151 ppm2 6.178 CV 1 ASSI { 1107} (( segid " " and resid 19 and name HA )) (( segid " " and resid 8 and name HZ )) 5.400 3.600 0.600 peak 1107 spectrum 1 weight 0.10000E+01 volume 0.42055E-03 ppm1 4.704 ppm2 7.389 CV 1 ASSI { 1109} (( segid " " and resid 28 and name HN )) (( segid " " and resid 30 and name HN )) 3.700 1.700 1.700 peak 1109 spectrum 1 weight 0.10000E+01 volume 0.93064E-03 ppm1 7.023 ppm2 7.387 CV 1 ASSI { 1112} (( segid " " and resid 19 and name HA )) (( segid " " and resid 20 and name HB2 )) 5.000 3.200 1.000 peak 1112 spectrum 1 weight 0.10000E+01 volume 0.40550E-03 ppm1 4.710 ppm2 1.393 CV 1 ASSI { 1113} (( segid " " and resid 13 and name HA )) (( segid " " and resid 14 and name HG )) 4.000 2.000 2.000 peak 1113 spectrum 1 weight 0.10000E+01 volume 0.31137E-03 ppm1 5.122 ppm2 1.391 CV 1 ASSI { 1116} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 5 and name HB2 )) 5.600 3.900 0.400 peak 1116 spectrum 1 weight 0.10000E+01 volume 0.16360E-03 ppm1 3.616 ppm2 1.755 CV 1 ASSI { 1117} (( segid " " and resid 7 and name HD3 )) (( segid " " and resid 5 and name HB2 )) 4.300 2.300 1.700 peak 1117 spectrum 1 weight 0.10000E+01 volume 0.31446E-03 ppm1 3.551 ppm2 1.755 CV 1 ASSI { 1118} (( segid " " and resid 14 and name HA )) (( segid " " and resid 9 and name HB )) 6.000 4.600 0.000 peak 1118 spectrum 1 weight 0.10000E+01 volume 0.16745E-03 ppm1 4.216 ppm2 1.855 CV 1 ASSI { 1119} (( segid " " and resid 12 and name HA )) (( segid " " and resid 11 and name HG3 )) 4.500 2.500 1.500 peak 1119 spectrum 1 weight 0.10000E+01 volume 0.30520E-03 ppm1 3.866 ppm2 1.657 CV 1 ASSI { 1121} (( segid " " and resid 30 and name HA )) ( segid " " and resid 12 and name HG2%) 5.600 3.900 0.400 peak 1121 spectrum 1 weight 0.10000E+01 volume 0.17671E-03 ppm1 4.796 ppm2 0.274 CV 1 ASSI { 1122} (( segid " " and resid 33 and name HA )) ( segid " " and resid 29 and name HG1%) 4.900 3.000 1.100 peak 1122 spectrum 1 weight 0.10000E+01 volume 0.20372E-03 ppm1 4.335 ppm2 0.680 CV 1 ASSI { 1124} ( segid " " and resid 34 and name HD1%) ( segid " " and resid 29 and name HG2%) 3.300 1.300 1.300 peak 1124 spectrum 1 weight 0.10000E+01 volume 0.32835E-03 ppm1 0.936 ppm2 0.544 CV 1 ASSI { 1125} (( segid " " and resid 22 and name HB3 )) ( segid " " and resid 19 and name HG2%) 4.900 3.000 1.100 peak 1125 spectrum 1 weight 0.10000E+01 volume 0.63665E-03 ppm1 2.878 ppm2 1.255 CV 1 ASSI { 1127} (( segid " " and resid 18 and name HB )) ( segid " " and resid 19 and name HG2%) 3.000 1.200 1.200 peak 1127 spectrum 1 weight 0.10000E+01 volume 0.18343E-02 ppm1 4.519 ppm2 1.255 CV 1 OR { 1127} (( segid " " and resid 18 and name HA )) ( segid " " and resid 19 and name HG2%) ASSI { 1128} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 22 and name HB2 )) 4.100 2.100 1.900 peak 1128 spectrum 1 weight 0.10000E+01 volume 0.80756E-03 ppm1 3.382 ppm2 2.910 CV 1 ASSI { 1129} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 8 and name HB3 )) 3.800 1.800 1.800 peak 1129 spectrum 1 weight 0.10000E+01 volume 0.49504E-03 ppm1 3.379 ppm2 2.745 CV 1 ASSI { 1130} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 8 and name HB3 )) 3.500 1.500 1.500 peak 1130 spectrum 1 weight 0.10000E+01 volume 0.50083E-03 ppm1 3.120 ppm2 2.738 CV 1 ASSI { 1131} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 17 and name HB3 )) 4.200 2.200 1.800 peak 1131 spectrum 1 weight 0.10000E+01 volume 0.50083E-03 ppm1 3.117 ppm2 2.850 CV 1 ASSI { 1133} (( segid " " and resid 22 and name HA )) (( segid " " and resid 17 and name HB3 )) 4.500 2.500 1.500 peak 1133 spectrum 1 weight 0.10000E+01 volume 0.11046E-02 ppm1 4.418 ppm2 2.850 CV 1 ASSI { 1134} (( segid " " and resid 19 and name HB )) (( segid " " and resid 20 and name HA )) 5.100 3.200 0.900 peak 1134 spectrum 1 weight 0.10000E+01 volume 0.26661E-03 ppm1 4.415 ppm2 3.068 CV 1 ASSI { 1135} (( segid " " and resid 19 and name HA )) (( segid " " and resid 20 and name HA )) 4.200 2.200 1.800 peak 1135 spectrum 1 weight 0.10000E+01 volume 0.65283E-03 ppm1 4.698 ppm2 3.061 CV 1 ASSI { 1137} (( segid " " and resid 21 and name HA )) (( segid " " and resid 20 and name HG2 )) 4.600 2.700 1.400 peak 1137 spectrum 1 weight 0.10000E+01 volume 0.23034E-03 ppm1 4.062 ppm2 1.092 CV 1 ASSI { 1138} (( segid " " and resid 6 and name HA )) (( segid " " and resid 5 and name HG3 )) 3.600 1.600 1.600 peak 1138 spectrum 1 weight 0.10000E+01 volume 0.12035E-02 ppm1 4.525 ppm2 1.365 CV 1 OR { 1138} (( segid " " and resid 6 and name HA )) (( segid " " and resid 5 and name HG2 )) ASSI { 1139} (( segid " " and resid 27 and name HG )) ( segid " " and resid 31 and name HG2%) 3.300 1.400 1.400 peak 1139 spectrum 1 weight 0.10000E+01 volume 0.96113E-03 ppm1 1.998 ppm2 1.223 CV 1 ASSI { 1147} (( segid " " and resid 12 and name HA )) (( segid " " and resid 30 and name HE1 )) 6.000 5.400 0.000 peak 1147 spectrum 1 weight 0.10000E+01 volume 0.76011E-04 ppm1 3.867 ppm2 8.132 CV 1 ASSI { 1152} ( segid " " and resid 17 and name HD% ) (( segid " " and resid 22 and name HN )) 6.000 5.500 0.000 peak 1152 spectrum 1 weight 0.10000E+01 volume 0.77555E-04 ppm1 7.280 ppm2 8.062 CV 1 ASSI { 956} (( segid " " and resid 30 and name HB3 )) ( segid " " and resid 27 and name HD1%) 4.400 2.400 1.600 peak 956 spectrum 1 weight 0.10000E+01 volume 0.48269E-03 ppm1 3.239 ppm2 1.162 CV 1 OR { 956} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 12 and name HB )) ASSI { 981} (( segid " " and resid 12 and name HA )) ( segid " " and resid 14 and name HD2%) 4.200 2.200 1.800 peak 981 spectrum 1 weight 0.10000E+01 volume 0.34841E-03 ppm1 3.868 ppm2 0.828 CV 1 OR { 981} (( segid " " and resid 12 and name HA )) ( segid " " and resid 9 and name HG1%) ASSI { 1042} (( segid " " and resid 28 and name HB3 )) ( segid " " and resid 29 and name HG1%) 5.100 3.200 0.900 peak 1042 spectrum 1 weight 0.10000E+01 volume 0.44603E-03 ppm1 1.754 ppm2 0.680 CV 1 OR { 1042} (( segid " " and resid 11 and name HG2 )) ( segid " " and resid 12 and name HD1%) ASSI { 1043} (( segid " " and resid 11 and name HG3 )) ( segid " " and resid 12 and name HD1%) 3.900 1.900 1.900 peak 1043 spectrum 1 weight 0.10000E+01 volume 0.10236E-02 ppm1 1.659 ppm2 0.680 CV 1 OR { 1043} (( segid " " and resid 28 and name HD3 )) ( segid " " and resid 29 and name HG1%) OR { 1043} (( segid " " and resid 28 and name HD2 )) ( segid " " and resid 29 and name HG1%) ASSI { 1087} (( segid " " and resid 27 and name HN )) (( segid " " and resid 24 and name HN )) 4.300 2.300 1.700 peak 1087 spectrum 1 weight 0.10000E+01 volume 0.16745E-03 ppm1 8.183 ppm2 8.454 CV 1 OR { 1087} (( segid " " and resid 20 and name HN )) (( segid " " and resid 24 and name HN )) ASSI { 1093} ( segid " " and resid 27 and name HD1%) (( segid " " and resid 30 and name HN )) 4.300 2.300 1.700 peak 1093 spectrum 1 weight 0.10000E+01 volume 0.53823E-03 ppm1 1.152 ppm2 7.389 CV 1 OR { 1093} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 8 and name HZ )) ASSI { 1096} ( segid " " and resid 24 and name HB% ) (( segid " " and resid 26 and name HN )) 5.900 4.300 0.100 peak 1096 spectrum 1 weight 0.10000E+01 volume 0.13003E-03 ppm1 1.395 ppm2 7.284 CV 1 OR { 1096} ( segid " " and resid 24 and name HB% ) (( segid " " and resid 25 and name HE )) ASSI { 1100} (( segid " " and resid 20 and name HE3 )) (( segid " " and resid 8 and name HZ )) 4.200 2.200 1.800 peak 1100 spectrum 1 weight 0.10000E+01 volume 0.23845E-03 ppm1 2.946 ppm2 7.382 CV 1 OR { 1100} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 30 and name HN )) ASSI { 1104} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 19 and name HN )) 5.200 3.400 0.800 peak 1104 spectrum 1 weight 0.10000E+01 volume 0.21298E-03 ppm1 2.738 ppm2 7.226 CV 1 OR { 1104} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 22 and name HD22)) ASSI { 1111} (( segid " " and resid 19 and name HB )) (( segid " " and resid 20 and name HB2 )) 4.000 2.000 2.000 peak 1111 spectrum 1 weight 0.10000E+01 volume 0.69527E-03 ppm1 4.418 ppm2 1.396 CV 1 OR { 1111} (( segid " " and resid 22 and name HA )) ( segid " " and resid 24 and name HB% ) ASSI { 1114} (( segid " " and resid 11 and name HA )) (( segid " " and resid 12 and name HB )) 4.700 2.700 1.300 peak 1114 spectrum 1 weight 0.10000E+01 volume 0.38738E-03 ppm1 4.228 ppm2 1.168 CV 1 OR { 1114} (( segid " " and resid 11 and name HA )) ( segid " " and resid 27 and name HD1%) ASSI { 1115} (( segid " " and resid 27 and name HA )) ( segid " " and resid 31 and name HG2%) 4.600 2.700 1.400 peak 1115 spectrum 1 weight 0.10000E+01 volume 0.30481E-03 ppm1 3.878 ppm2 1.221 CV 1 OR { 1115} (( segid " " and resid 29 and name HA )) ( segid " " and resid 31 and name HG2%) OR { 1115} (( segid " " and resid 29 and name HA )) ( segid " " and resid 33 and name HG2%) ASSI { 1120} (( segid " " and resid 4 and name HA1 )) ( segid " " and resid 18 and name HG2%) 5.000 3.100 1.000 peak 1120 spectrum 1 weight 0.10000E+01 volume 0.30906E-03 ppm1 3.934 ppm2 1.444 CV 1 OR { 1120} (( segid " " and resid 4 and name HA2 )) ( segid " " and resid 18 and name HG2%) OR { 1120} (( segid " " and resid 4 and name HA2 )) (( segid " " and resid 5 and name HD2 )) OR { 1120} (( segid " " and resid 4 and name HA2 )) (( segid " " and resid 5 and name HD3 )) OR { 1120} (( segid " " and resid 4 and name HA1 )) (( segid " " and resid 5 and name HD3 )) ASSI { 1126} (( segid " " and resid 10 and name HA )) (( segid " " and resid 12 and name HB )) 3.500 1.600 1.600 peak 1126 spectrum 1 weight 0.10000E+01 volume 0.19338E-02 ppm1 4.344 ppm2 1.159 CV 1 OR { 1126} (( segid " " and resid 10 and name HA )) ( segid " " and resid 27 and name HD1%) ASSI { 1132} (( segid " " and resid 23 and name HA )) (( segid " " and resid 17 and name HB3 )) 3.700 1.700 1.700 peak 1132 spectrum 1 weight 0.10000E+01 volume 0.11834E-02 ppm1 3.022 ppm2 2.848 CV 1 OR { 1132} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 17 and name HB3 )) OR { 1132} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 13 and name HB3 )) ASSI { 1136} (( segid " " and resid 15 and name HB3 )) ( segid " " and resid 16 and name HB% ) 5.400 3.600 0.600 peak 1136 spectrum 1 weight 0.10000E+01 volume 0.31562E-03 ppm1 3.406 ppm2 1.264 CV 1 OR { 1136} (( segid " " and resid 10 and name HB2 )) ( segid " " and resid 16 and name HB% ) ASSI { 1144} (( segid " " and resid 7 and name HB2 )) ( segid " " and resid 16 and name HB% ) 4.900 3.000 1.100 peak 1144 spectrum 1 weight 0.10000E+01 volume 0.33568E-03 ppm1 1.969 ppm2 1.271 CV 1 OR { 1144} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 6 and name HG3 )) ASSI { 1146} (( segid " " and resid 18 and name HA )) ( segid " " and resid 17 and name HD% ) 5.900 4.400 0.100 peak 1146 spectrum 1 weight 0.10000E+01 volume 0.14199E-03 ppm1 4.520 ppm2 7.293 CV 1 OR { 1146} (( segid " " and resid 6 and name HA )) ( segid " " and resid 17 and name HD% ) OR { 1146} (( segid " " and resid 18 and name HB )) ( segid " " and resid 17 and name HD% ) ASSI { 1149} (( segid " " and resid 17 and name HA )) (( segid " " and resid 19 and name HN )) 5.200 3.300 0.800 peak 1149 spectrum 1 weight 0.10000E+01 volume 0.32835E-03 ppm1 4.765 ppm2 7.221 CV 1 OR { 1149} (( segid " " and resid 17 and name HA )) (( segid " " and resid 22 and name HD22)) ASSI { 1151} ( segid " " and resid 14 and name HD2%) (( segid " " and resid 13 and name HN )) 4.400 2.400 1.600 peak 1151 spectrum 1 weight 0.10000E+01 volume 0.12000E-03 ppm1 0.813 ppm2 8.393 CV 1 OR { 1151} ( segid " " and resid 9 and name HG1%) (( segid " " and resid 13 and name HN ))
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