NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
8348 | 1m36 | 5464 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | ambi |
ASSI { 2} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HN )) 2.600 0.900 0.900 peak 2 spectrum 1 weight 0.10000E+01 volume 0.51845E-02 ppm1 5.105 ppm2 9.202 CV 1 ASSI { 3} (( segid " " and resid 17 and name HG3 )) (( segid " " and resid 17 and name HN )) 2.900 1.000 1.000 peak 3 spectrum 1 weight 0.10000E+01 volume 0.30154E-02 ppm1 2.607 ppm2 9.202 CV 1 ASSI { 4} (( segid " " and resid 17 and name HG2 )) (( segid " " and resid 17 and name HN )) 2.600 0.800 0.800 peak 4 spectrum 1 weight 0.10000E+01 volume 0.62191E-02 ppm1 2.204 ppm2 9.202 CV 1 ASSI { 6} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 17 and name HN )) 2.800 1.000 1.000 peak 6 spectrum 1 weight 0.10000E+01 volume 0.34573E-02 ppm1 1.901 ppm2 9.202 CV 1 ASSI { 7} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HB3 )) 2.500 0.800 0.800 peak 7 spectrum 1 weight 0.10000E+01 volume 0.65492E-02 ppm1 5.104 ppm2 2.034 CV 1 ASSI { 8} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HB2 )) 2.300 0.600 0.600 peak 8 spectrum 1 weight 0.10000E+01 volume 0.13207E-01 ppm1 5.104 ppm2 1.891 CV 1 ASSI { 9} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HG2 )) 3.000 1.100 1.100 peak 9 spectrum 1 weight 0.10000E+01 volume 0.23178E-02 ppm1 5.104 ppm2 2.198 CV 1 ASSI { 10} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HG3 )) 3.100 1.200 1.200 peak 10 spectrum 1 weight 0.10000E+01 volume 0.17641E-02 ppm1 5.104 ppm2 2.604 CV 1 ASSI { 11} (( segid " " and resid 17 and name HG3 )) (( segid " " and resid 17 and name HG2 )) 6.000 4.500 0.000 peak 11 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.610 ppm2 2.198 CV 1 ASSI { 12} (( segid " " and resid 17 and name HG3 )) (( segid " " and resid 17 and name HB3 )) 6.000 4.500 0.000 peak 12 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.610 ppm2 2.035 CV 1 ASSI { 13} (( segid " " and resid 17 and name HG3 )) (( segid " " and resid 17 and name HB2 )) 2.500 0.800 0.800 peak 13 spectrum 1 weight 0.10000E+01 volume 0.64656E-02 ppm1 2.605 ppm2 1.889 CV 1 ASSI { 14} (( segid " " and resid 17 and name HG2 )) (( segid " " and resid 17 and name HB3 )) 6.000 4.500 0.000 peak 14 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.205 ppm2 2.034 CV 1 ASSI { 15} (( segid " " and resid 17 and name HG2 )) (( segid " " and resid 17 and name HB2 )) 2.800 1.000 1.000 peak 15 spectrum 1 weight 0.10000E+01 volume 0.38255E-02 ppm1 2.208 ppm2 1.892 CV 1 ASSI { 16} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 17 and name HB2 )) 2.200 0.600 0.600 peak 16 spectrum 1 weight 0.10000E+01 volume 0.13703E-01 ppm1 2.042 ppm2 1.891 CV 1 ASSI { 17} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HN )) 2.400 0.700 0.700 peak 17 spectrum 1 weight 0.10000E+01 volume 0.10148E-01 ppm1 4.546 ppm2 9.023 CV 1 ASSI { 18} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 12 and name HN )) 2.400 2.400 3.600 peak 18 spectrum 1 weight 0.10000E+01 volume 0.98011E-02 ppm1 3.483 ppm2 9.023 CV 1 ASSI { 19} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HN )) 2.500 0.800 0.800 peak 19 spectrum 1 weight 0.10000E+01 volume 0.76482E-02 ppm1 3.043 ppm2 9.024 CV 1 ASSI { 20} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HB3 )) 3.000 1.200 1.200 peak 20 spectrum 1 weight 0.10000E+01 volume 0.21429E-02 ppm1 4.556 ppm2 3.480 CV 1 ASSI { 21} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HB2 )) 3.100 1.200 1.200 peak 21 spectrum 1 weight 0.10000E+01 volume 0.20268E-02 ppm1 4.553 ppm2 3.039 CV 1 ASSI { 22} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 12 and name HB2 )) 2.000 0.500 0.500 peak 22 spectrum 1 weight 0.10000E+01 volume 0.23851E-01 ppm1 3.487 ppm2 3.037 CV 1 ASSI { 23} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HN )) 6.000 4.500 0.000 peak 23 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.272 ppm2 8.856 CV 1 ASSI { 24} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HN )) 6.000 4.500 0.000 peak 24 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.711 ppm2 8.856 CV 1 ASSI { 25} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HN )) 6.000 4.500 0.000 peak 25 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.378 ppm2 8.857 CV 1 ASSI { 26} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HB3 )) 6.000 4.500 0.000 peak 26 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.261 ppm2 3.704 CV 1 ASSI { 27} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HB2 )) 2.300 0.700 0.700 peak 27 spectrum 1 weight 0.10000E+01 volume 0.11947E-01 ppm1 4.264 ppm2 3.369 CV 1 ASSI { 28} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HB2 )) 2.000 0.500 0.500 peak 28 spectrum 1 weight 0.10000E+01 volume 0.28978E-01 ppm1 3.714 ppm2 3.371 CV 1 ASSI { 29} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HN )) 6.000 4.500 0.000 peak 29 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.041 ppm2 8.840 CV 1 ASSI { 30} (( segid " " and resid 27 and name HG3 )) (( segid " " and resid 27 and name HN )) 2.800 1.000 1.000 peak 30 spectrum 1 weight 0.10000E+01 volume 0.32802E-02 ppm1 3.200 ppm2 8.840 CV 1 ASSI { 31} (( segid " " and resid 27 and name HG2 )) (( segid " " and resid 27 and name HN )) 2.400 2.400 3.600 peak 31 spectrum 1 weight 0.10000E+01 volume 0.95957E-02 ppm1 3.082 ppm2 8.840 CV 1 ASSI { 32} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 27 and name HN )) 6.000 4.500 0.000 peak 32 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.249 ppm2 8.843 CV 1 ASSI { 33} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HG3 )) 2.800 1.000 1.000 peak 33 spectrum 1 weight 0.10000E+01 volume 0.35224E-02 ppm1 4.037 ppm2 3.204 CV 1 ASSI { 34} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HG2 )) 2.600 0.900 0.900 peak 34 spectrum 1 weight 0.10000E+01 volume 0.50712E-02 ppm1 4.037 ppm2 3.081 CV 1 ASSI { 35} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HB2 )) 6.000 4.500 0.000 peak 35 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.037 ppm2 2.248 CV 1 ASSI { 36} (( segid " " and resid 27 and name HG3 )) (( segid " " and resid 27 and name HB2 )) 2.800 1.000 1.000 peak 36 spectrum 1 weight 0.10000E+01 volume 0.36853E-02 ppm1 3.206 ppm2 2.249 CV 1 ASSI { 38} (( segid " " and resid 27 and name HG3 )) (( segid " " and resid 27 and name HG2 )) 2.400 0.700 0.700 peak 38 spectrum 1 weight 0.10000E+01 volume 0.94257E-02 ppm1 3.201 ppm2 3.075 CV 1 ASSI { 42} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HN )) 2.700 0.900 0.900 peak 42 spectrum 1 weight 0.10000E+01 volume 0.49027E-02 ppm1 4.026 ppm2 8.312 CV 1 ASSI { 43} (( segid " " and resid 9 and name HB3 )) (( segid " " and resid 9 and name HN )) 6.000 4.500 0.000 peak 43 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.568 ppm2 8.312 CV 1 ASSI { 45} (( segid " " and resid 9 and name HB2 )) (( segid " " and resid 9 and name HN )) 2.500 0.800 0.800 peak 45 spectrum 1 weight 0.10000E+01 volume 0.66943E-02 ppm1 1.092 ppm2 8.312 CV 1 ASSI { 46} (( segid " " and resid 9 and name HG )) (( segid " " and resid 9 and name HN )) 3.500 1.500 1.500 peak 46 spectrum 1 weight 0.10000E+01 volume 0.10162E-02 ppm1 0.877 ppm2 8.312 CV 1 ASSI { 47} ( segid " " and resid 9 and name HD2%) (( segid " " and resid 9 and name HN )) 2.800 2.800 3.200 peak 47 spectrum 1 weight 0.10000E+01 volume 0.32427E-02 ppm1 0.624 ppm2 8.311 CV 1 ASSI { 48} ( segid " " and resid 9 and name HD1%) (( segid " " and resid 9 and name HN )) 3.100 1.200 1.200 peak 48 spectrum 1 weight 0.10000E+01 volume 0.18632E-02 ppm1 -0.133 ppm2 8.312 CV 1 ASSI { 49} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HB3 )) 6.000 4.500 0.000 peak 49 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.021 ppm2 1.552 CV 1 ASSI { 50} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HB2 )) 2.500 0.800 0.800 peak 50 spectrum 1 weight 0.10000E+01 volume 0.74358E-02 ppm1 4.022 ppm2 1.087 CV 1 ASSI { 51} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HG )) 6.000 4.500 0.000 peak 51 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.022 ppm2 0.871 CV 1 ASSI { 52} (( segid " " and resid 9 and name HA )) ( segid " " and resid 9 and name HD2%) 3.000 1.200 1.200 peak 52 spectrum 1 weight 0.10000E+01 volume 0.22045E-02 ppm1 4.017 ppm2 0.617 CV 1 ASSI { 54} (( segid " " and resid 9 and name HB3 )) ( segid " " and resid 9 and name HD1%) 2.200 2.200 3.800 peak 54 spectrum 1 weight 0.10000E+01 volume 0.15679E-01 ppm1 1.561 ppm2 -0.138 CV 1 ASSI { 55} (( segid " " and resid 9 and name HB2 )) ( segid " " and resid 9 and name HD1%) 2.300 0.700 0.700 peak 55 spectrum 1 weight 0.10000E+01 volume 0.11394E-01 ppm1 1.099 ppm2 -0.138 CV 1 ASSI { 56} ( segid " " and resid 9 and name HD2%) ( segid " " and resid 9 and name HD1%) 1.900 0.500 0.500 peak 56 spectrum 1 weight 0.10000E+01 volume 0.31797E-01 ppm1 0.629 ppm2 -0.135 CV 1 ASSI { 57} (( segid " " and resid 9 and name HG )) ( segid " " and resid 9 and name HD1%) 2.100 0.500 0.500 peak 57 spectrum 1 weight 0.10000E+01 volume 0.21705E-01 ppm1 0.883 ppm2 -0.140 CV 1 ASSI { 58} (( segid " " and resid 9 and name HB3 )) ( segid " " and resid 9 and name HD2%) 2.100 0.600 0.600 peak 58 spectrum 1 weight 0.10000E+01 volume 0.18427E-01 ppm1 1.561 ppm2 0.617 CV 1 ASSI { 59} (( segid " " and resid 9 and name HB3 )) (( segid " " and resid 9 and name HB2 )) 6.000 4.500 0.000 peak 59 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.561 ppm2 1.088 CV 1 ASSI { 62} (( segid " " and resid 9 and name HG )) ( segid " " and resid 9 and name HD2%) 2.000 0.500 0.500 peak 62 spectrum 1 weight 0.10000E+01 volume 0.24149E-01 ppm1 0.872 ppm2 0.617 CV 1 ASSI { 63} (( segid " " and resid 9 and name HB3 )) (( segid " " and resid 9 and name HG )) 6.000 4.500 0.000 peak 63 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.557 ppm2 0.872 CV 1 ASSI { 67} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HN )) 2.300 0.700 0.700 peak 67 spectrum 1 weight 0.10000E+01 volume 0.11501E-01 ppm1 4.300 ppm2 8.625 CV 1 ASSI { 68} (( segid " " and resid 18 and name HE2 )) (( segid " " and resid 18 and name HN )) 6.000 4.500 0.000 peak 68 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.026 ppm2 8.623 CV 1 OR { 68} (( segid " " and resid 18 and name HE3 )) (( segid " " and resid 18 and name HN )) ASSI { 69} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 18 and name HN )) 6.000 4.500 0.000 peak 69 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.949 ppm2 8.624 CV 1 ASSI { 70} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HN )) 6.000 4.500 0.000 peak 70 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.857 ppm2 8.624 CV 1 ASSI { 71} (( segid " " and resid 18 and name HD3 )) (( segid " " and resid 18 and name HN )) 3.100 1.200 1.200 peak 71 spectrum 1 weight 0.10000E+01 volume 0.20912E-02 ppm1 1.706 ppm2 8.624 CV 1 OR { 71} (( segid " " and resid 18 and name HD2 )) (( segid " " and resid 18 and name HN )) ASSI { 72} (( segid " " and resid 18 and name HG3 )) (( segid " " and resid 18 and name HN )) 2.900 2.900 3.100 peak 72 spectrum 1 weight 0.10000E+01 volume 0.26847E-02 ppm1 1.561 ppm2 8.624 CV 1 ASSI { 73} (( segid " " and resid 18 and name HG2 )) (( segid " " and resid 18 and name HN )) 3.400 1.500 1.500 peak 73 spectrum 1 weight 0.10000E+01 volume 0.10481E-02 ppm1 1.502 ppm2 8.624 CV 1 ASSI { 74} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HB3 )) 2.500 0.800 0.800 peak 74 spectrum 1 weight 0.10000E+01 volume 0.65789E-02 ppm1 4.300 ppm2 1.943 CV 1 ASSI { 75} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HB2 )) 2.700 0.900 0.900 peak 75 spectrum 1 weight 0.10000E+01 volume 0.48368E-02 ppm1 4.300 ppm2 1.848 CV 1 ASSI { 76} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HD2 )) 6.000 4.500 0.000 peak 76 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.302 ppm2 1.701 CV 1 OR { 76} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HD3 )) ASSI { 77} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HG3 )) 3.500 1.500 1.500 peak 77 spectrum 1 weight 0.10000E+01 volume 0.90858E-03 ppm1 4.300 ppm2 1.554 CV 1 ASSI { 78} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HG2 )) 3.100 1.200 1.200 peak 78 spectrum 1 weight 0.10000E+01 volume 0.19808E-02 ppm1 4.300 ppm2 1.494 CV 1 ASSI { 79} (( segid " " and resid 18 and name HE3 )) (( segid " " and resid 18 and name HB3 )) 6.000 4.500 0.000 peak 79 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.027 ppm2 1.944 CV 1 OR { 79} (( segid " " and resid 18 and name HE2 )) (( segid " " and resid 18 and name HB3 )) ASSI { 93} (( segid " " and resid 18 and name HG3 )) (( segid " " and resid 18 and name HG2 )) 6.000 4.500 0.000 peak 93 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.565 ppm2 1.494 CV 1 ASSI { 94} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HN )) 3.100 1.200 1.200 peak 94 spectrum 1 weight 0.10000E+01 volume 0.18469E-02 ppm1 4.545 ppm2 8.562 CV 1 ASSI { 95} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 8 and name HN )) 2.600 2.600 3.400 peak 95 spectrum 1 weight 0.10000E+01 volume 0.60407E-02 ppm1 2.825 ppm2 8.559 CV 1 ASSI { 96} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 8 and name HN )) 2.400 0.700 0.700 peak 96 spectrum 1 weight 0.10000E+01 volume 0.90150E-02 ppm1 2.714 ppm2 8.559 CV 1 ASSI { 97} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 8 and name HB2 )) 2.700 0.900 0.900 peak 97 spectrum 1 weight 0.10000E+01 volume 0.48963E-02 ppm1 2.829 ppm2 2.704 CV 1 ASSI { 99} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HB2 )) 2.800 1.000 1.000 peak 99 spectrum 1 weight 0.10000E+01 volume 0.34105E-02 ppm1 4.550 ppm2 2.706 CV 1 ASSI { 100} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HB3 )) 2.500 0.800 0.800 peak 100 spectrum 1 weight 0.10000E+01 volume 0.63410E-02 ppm1 4.547 ppm2 2.820 CV 1 ASSI { 101} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HN )) 3.100 1.200 1.200 peak 101 spectrum 1 weight 0.10000E+01 volume 0.20487E-02 ppm1 4.371 ppm2 8.542 CV 1 ASSI { 102} (( segid " " and resid 3 and name HD2 )) (( segid " " and resid 3 and name HN )) 6.000 4.500 0.000 peak 102 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.191 ppm2 8.542 CV 1 OR { 102} (( segid " " and resid 3 and name HD3 )) (( segid " " and resid 3 and name HN )) ASSI { 103} (( segid " " and resid 3 and name HG3 )) (( segid " " and resid 3 and name HN )) 6.000 4.500 0.000 peak 103 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.848 ppm2 8.542 CV 1 ASSI { 104} (( segid " " and resid 3 and name HG2 )) (( segid " " and resid 3 and name HN )) 6.000 4.500 0.000 peak 104 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.753 ppm2 8.542 CV 1 ASSI { 105} (( segid " " and resid 3 and name HB3 )) (( segid " " and resid 3 and name HN )) 6.000 4.500 0.000 peak 105 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.635 ppm2 8.542 CV 1 OR { 105} (( segid " " and resid 3 and name HB2 )) (( segid " " and resid 3 and name HN )) ASSI { 106} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HD3 )) 6.000 4.500 0.000 peak 106 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.374 ppm2 3.187 CV 1 OR { 106} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HD2 )) ASSI { 107} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HG3 )) 6.000 4.500 0.000 peak 107 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.369 ppm2 1.845 CV 1 ASSI { 108} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HG2 )) 6.000 4.500 0.000 peak 108 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.373 ppm2 1.747 CV 1 ASSI { 109} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HB2 )) 6.000 4.500 0.000 peak 109 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.373 ppm2 1.630 CV 1 OR { 109} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HB3 )) ASSI { 110} (( segid " " and resid 3 and name HD2 )) (( segid " " and resid 3 and name HG3 )) 6.000 4.500 0.000 peak 110 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.197 ppm2 1.846 CV 1 OR { 110} (( segid " " and resid 3 and name HD3 )) (( segid " " and resid 3 and name HG3 )) ASSI { 111} (( segid " " and resid 3 and name HD3 )) (( segid " " and resid 3 and name HG2 )) 6.000 4.500 0.000 peak 111 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.193 ppm2 1.747 CV 1 OR { 111} (( segid " " and resid 3 and name HD2 )) (( segid " " and resid 3 and name HG2 )) ASSI { 112} (( segid " " and resid 3 and name HD3 )) (( segid " " and resid 3 and name HB3 )) 6.000 4.500 0.000 peak 112 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.193 ppm2 1.630 CV 1 OR { 112} (( segid " " and resid 3 and name HD3 )) (( segid " " and resid 3 and name HB2 )) OR { 112} (( segid " " and resid 3 and name HD2 )) (( segid " " and resid 3 and name HB3 )) ASSI { 113} (( segid " " and resid 3 and name HG3 )) (( segid " " and resid 3 and name HG2 )) 6.000 4.500 0.000 peak 113 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.829 ppm2 1.747 CV 1 ASSI { 114} (( segid " " and resid 3 and name HG3 )) (( segid " " and resid 3 and name HB3 )) 6.000 4.500 0.000 peak 114 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.829 ppm2 1.630 CV 1 OR { 114} (( segid " " and resid 3 and name HG3 )) (( segid " " and resid 3 and name HB2 )) ASSI { 115} (( segid " " and resid 3 and name HG2 )) (( segid " " and resid 3 and name HB2 )) 6.000 4.500 0.000 peak 115 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.748 ppm2 1.622 CV 1 OR { 115} (( segid " " and resid 3 and name HG2 )) (( segid " " and resid 3 and name HB3 )) ASSI { 116} (( segid " " and resid 3 and name HB3 )) (( segid " " and resid 3 and name HE )) 6.000 4.500 0.000 peak 116 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.634 ppm2 7.204 CV 1 OR { 116} (( segid " " and resid 3 and name HB2 )) (( segid " " and resid 3 and name HE )) ASSI { 117} (( segid " " and resid 3 and name HG2 )) (( segid " " and resid 3 and name HE )) 6.000 4.500 0.000 peak 117 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.749 ppm2 7.204 CV 1 ASSI { 118} (( segid " " and resid 3 and name HG3 )) (( segid " " and resid 3 and name HE )) 6.000 4.500 0.000 peak 118 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.848 ppm2 7.204 CV 1 ASSI { 119} (( segid " " and resid 3 and name HD3 )) (( segid " " and resid 3 and name HE )) 6.000 4.500 0.000 peak 119 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.201 ppm2 7.205 CV 1 OR { 119} (( segid " " and resid 3 and name HD2 )) (( segid " " and resid 3 and name HE )) ASSI { 120} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HE )) 6.000 4.500 0.000 peak 120 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.376 ppm2 7.202 CV 1 ASSI { 121} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HN )) 3.500 1.600 1.600 peak 121 spectrum 1 weight 0.10000E+01 volume 0.89725E-03 ppm1 3.356 ppm2 8.516 CV 1 ASSI { 122} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HN )) 3.600 1.600 1.600 peak 122 spectrum 1 weight 0.10000E+01 volume 0.77049E-03 ppm1 3.144 ppm2 8.517 CV 1 OR { 122} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HN )) ASSI { 125} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HN )) 2.400 0.700 0.700 peak 125 spectrum 1 weight 0.10000E+01 volume 0.92770E-02 ppm1 1.653 ppm2 8.518 CV 1 ASSI { 126} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HN )) 2.500 0.800 0.800 peak 126 spectrum 1 weight 0.10000E+01 volume 0.72587E-02 ppm1 1.547 ppm2 8.516 CV 1 ASSI { 127} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 20 and name HN )) 2.800 1.000 1.000 peak 127 spectrum 1 weight 0.10000E+01 volume 0.32661E-02 ppm1 1.405 ppm2 8.517 CV 1 OR { 127} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 20 and name HN )) ASSI { 128} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 20 and name HE )) 3.800 1.800 1.800 peak 128 spectrum 1 weight 0.10000E+01 volume 0.60761E-03 ppm1 1.398 ppm2 7.268 CV 1 OR { 128} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 20 and name HE )) ASSI { 129} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HE )) 6.000 4.500 0.000 peak 129 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.541 ppm2 7.269 CV 1 ASSI { 130} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HE )) 6.000 4.500 0.000 peak 130 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.654 ppm2 7.268 CV 1 ASSI { 131} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HE )) 6.000 4.500 0.000 peak 131 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.146 ppm2 7.268 CV 1 OR { 131} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HE )) ASSI { 132} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HE )) 6.000 4.500 0.000 peak 132 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.343 ppm2 7.266 CV 1 ASSI { 133} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HD2 )) 6.000 4.500 0.000 peak 133 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.358 ppm2 3.129 CV 1 OR { 133} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HD3 )) ASSI { 134} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HG2 )) 2.600 0.900 0.900 peak 134 spectrum 1 weight 0.10000E+01 volume 0.51491E-02 ppm1 3.354 ppm2 1.400 CV 1 OR { 134} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HG3 )) ASSI { 135} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HB2 )) 2.400 0.700 0.700 peak 135 spectrum 1 weight 0.10000E+01 volume 0.87601E-02 ppm1 3.351 ppm2 1.538 CV 1 ASSI { 136} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HB3 )) 2.500 0.800 0.800 peak 136 spectrum 1 weight 0.10000E+01 volume 0.77190E-02 ppm1 3.351 ppm2 1.646 CV 1 ASSI { 137} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HB3 )) 2.900 1.100 1.100 peak 137 spectrum 1 weight 0.10000E+01 volume 0.28971E-02 ppm1 3.146 ppm2 1.646 CV 1 OR { 137} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HB3 )) ASSI { 138} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HB2 )) 3.000 1.100 1.100 peak 138 spectrum 1 weight 0.10000E+01 volume 0.25699E-02 ppm1 3.146 ppm2 1.537 CV 1 OR { 138} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HB2 )) ASSI { 139} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HG2 )) 2.100 0.500 0.500 peak 139 spectrum 1 weight 0.10000E+01 volume 0.22152E-01 ppm1 3.146 ppm2 1.399 CV 1 OR { 139} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 20 and name HG3 )) OR { 139} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 20 and name HG2 )) ASSI { 140} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HB2 )) 6.000 4.500 0.000 peak 140 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.654 ppm2 1.535 CV 1 ASSI { 141} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HG3 )) 6.000 4.500 0.000 peak 141 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.654 ppm2 1.402 CV 1 OR { 141} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HG2 )) ASSI { 142} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HG2 )) 6.000 4.500 0.000 peak 142 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.547 ppm2 1.400 CV 1 OR { 142} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HG3 )) ASSI { 143} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HN )) 6.000 4.500 0.000 peak 143 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.545 ppm2 8.512 CV 1 ASSI { 144} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 10 and name HN )) 6.000 4.500 0.000 peak 144 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.313 ppm2 8.510 CV 1 ASSI { 145} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 10 and name HN )) 2.300 0.700 0.700 peak 145 spectrum 1 weight 0.10000E+01 volume 0.11536E-01 ppm1 2.430 ppm2 8.509 CV 1 ASSI { 146} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HB3 )) 2.700 0.900 0.900 peak 146 spectrum 1 weight 0.10000E+01 volume 0.44940E-02 ppm1 4.538 ppm2 3.303 CV 1 ASSI { 147} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HB2 )) 2.700 0.900 0.900 peak 147 spectrum 1 weight 0.10000E+01 volume 0.48701E-02 ppm1 4.532 ppm2 2.420 CV 1 ASSI { 148} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 10 and name HB2 )) 2.100 0.500 0.500 peak 148 spectrum 1 weight 0.10000E+01 volume 0.22421E-01 ppm1 3.308 ppm2 2.423 CV 1 ASSI { 149} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HE3 )) 6.000 4.500 0.000 peak 149 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.305 ppm2 3.028 CV 1 OR { 149} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HE2 )) ASSI { 150} (( segid " " and resid 18 and name HE2 )) (( segid " " and resid 18 and name HB2 )) 6.000 4.500 0.000 peak 150 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.028 ppm2 1.852 CV 1 OR { 150} (( segid " " and resid 18 and name HE3 )) (( segid " " and resid 18 and name HB2 )) ASSI { 151} (( segid " " and resid 18 and name HE2 )) (( segid " " and resid 18 and name HD3 )) 6.000 4.500 0.000 peak 151 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.028 ppm2 1.702 CV 1 OR { 151} (( segid " " and resid 18 and name HE3 )) (( segid " " and resid 18 and name HD2 )) OR { 151} (( segid " " and resid 18 and name HE3 )) (( segid " " and resid 18 and name HD3 )) ASSI { 152} (( segid " " and resid 18 and name HE3 )) (( segid " " and resid 18 and name HG3 )) 6.000 4.500 0.000 peak 152 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.027 ppm2 1.555 CV 1 OR { 152} (( segid " " and resid 18 and name HE2 )) (( segid " " and resid 18 and name HG3 )) ASSI { 153} (( segid " " and resid 18 and name HE3 )) (( segid " " and resid 18 and name HG2 )) 6.000 4.500 0.000 peak 153 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.028 ppm2 1.494 CV 1 OR { 153} (( segid " " and resid 18 and name HE2 )) (( segid " " and resid 18 and name HG2 )) ASSI { 172} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HN )) 3.500 1.600 1.600 peak 172 spectrum 1 weight 0.10000E+01 volume 0.87459E-03 ppm1 4.847 ppm2 8.419 CV 1 ASSI { 173} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 16 and name HN )) 6.000 4.500 0.000 peak 173 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.846 ppm2 8.419 CV 1 ASSI { 174} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 16 and name HN )) 6.000 4.500 0.000 peak 174 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.794 ppm2 8.419 CV 1 ASSI { 175} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HB3 )) 2.500 0.800 0.800 peak 175 spectrum 1 weight 0.10000E+01 volume 0.79386E-02 ppm1 4.839 ppm2 2.837 CV 1 ASSI { 176} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HB2 )) 2.700 0.900 0.900 peak 176 spectrum 1 weight 0.10000E+01 volume 0.46300E-02 ppm1 4.836 ppm2 2.777 CV 1 ASSI { 177} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HN )) 2.500 0.800 0.800 peak 177 spectrum 1 weight 0.10000E+01 volume 0.74216E-02 ppm1 3.897 ppm2 8.399 CV 1 ASSI { 178} (( segid " " and resid 11 and name HG3 )) (( segid " " and resid 11 and name HN )) 3.100 1.200 1.200 peak 178 spectrum 1 weight 0.10000E+01 volume 0.17952E-02 ppm1 1.915 ppm2 8.402 CV 1 ASSI { 180} (( segid " " and resid 11 and name HG2 )) (( segid " " and resid 11 and name HN )) 3.100 1.200 1.200 peak 180 spectrum 1 weight 0.10000E+01 volume 0.18689E-02 ppm1 1.845 ppm2 8.402 CV 1 ASSI { 181} (( segid " " and resid 11 and name HB3 )) (( segid " " and resid 11 and name HN )) 3.700 1.700 1.700 peak 181 spectrum 1 weight 0.10000E+01 volume 0.69542E-03 ppm1 1.779 ppm2 8.402 CV 1 ASSI { 182} (( segid " " and resid 11 and name HB2 )) (( segid " " and resid 11 and name HN )) 6.000 4.500 0.000 peak 182 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.680 ppm2 8.402 CV 1 ASSI { 183} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HG3 )) 3.200 1.300 1.300 peak 183 spectrum 1 weight 0.10000E+01 volume 0.15275E-02 ppm1 3.909 ppm2 1.911 CV 1 ASSI { 195} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HN )) 6.000 4.500 0.000 peak 195 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.012 ppm2 8.379 CV 1 ASSI { 196} (( segid " " and resid 24 and name HG3 )) (( segid " " and resid 24 and name HN )) 2.400 2.400 3.600 peak 196 spectrum 1 weight 0.10000E+01 volume 0.99852E-02 ppm1 2.546 ppm2 8.379 CV 1 ASSI { 197} (( segid " " and resid 24 and name HG2 )) (( segid " " and resid 24 and name HN )) 3.000 1.100 1.100 peak 197 spectrum 1 weight 0.10000E+01 volume 0.24736E-02 ppm1 2.371 ppm2 8.379 CV 1 ASSI { 198} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 24 and name HN )) 2.200 2.200 3.800 peak 198 spectrum 1 weight 0.10000E+01 volume 0.17322E-01 ppm1 2.257 ppm2 8.379 CV 1 ASSI { 199} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HN )) 2.100 2.100 3.900 peak 199 spectrum 1 weight 0.10000E+01 volume 0.22336E-01 ppm1 2.143 ppm2 8.379 CV 1 ASSI { 200} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HG3 )) 6.000 4.500 0.000 peak 200 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.016 ppm2 2.531 CV 1 ASSI { 201} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HG2 )) 6.000 4.500 0.000 peak 201 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.018 ppm2 2.367 CV 1 ASSI { 202} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HB3 )) 6.000 4.500 0.000 peak 202 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.018 ppm2 2.255 CV 1 ASSI { 203} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HB2 )) 6.000 4.500 0.000 peak 203 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.016 ppm2 2.137 CV 1 ASSI { 204} (( segid " " and resid 24 and name HG3 )) (( segid " " and resid 24 and name HG2 )) 6.000 4.500 0.000 peak 204 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.539 ppm2 2.368 CV 1 ASSI { 205} (( segid " " and resid 24 and name HG3 )) (( segid " " and resid 24 and name HB3 )) 6.000 4.500 0.000 peak 205 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.537 ppm2 2.253 CV 1 ASSI { 206} (( segid " " and resid 24 and name HG3 )) (( segid " " and resid 24 and name HB2 )) 6.000 4.500 0.000 peak 206 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.539 ppm2 2.137 CV 1 ASSI { 207} (( segid " " and resid 24 and name HG2 )) (( segid " " and resid 24 and name HB3 )) 6.000 4.500 0.000 peak 207 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.370 ppm2 2.254 CV 1 ASSI { 208} (( segid " " and resid 24 and name HG2 )) (( segid " " and resid 24 and name HB2 )) 6.000 4.500 0.000 peak 208 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.372 ppm2 2.137 CV 1 ASSI { 209} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 24 and name HB2 )) 6.000 4.500 0.000 peak 209 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.260 ppm2 2.136 CV 1 ASSI { 210} (( segid " " and resid 4 and name HA )) (( segid " " and resid 4 and name HB3 )) 3.600 1.600 1.600 peak 210 spectrum 1 weight 0.10000E+01 volume 0.76412E-03 ppm1 4.587 ppm2 1.645 CV 1 ASSI { 211} (( segid " " and resid 4 and name HA )) (( segid " " and resid 4 and name HB2 )) 6.000 4.500 0.000 peak 211 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.588 ppm2 1.549 CV 1 ASSI { 212} (( segid " " and resid 4 and name HA )) (( segid " " and resid 4 and name HG )) 6.000 4.500 0.000 peak 212 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.588 ppm2 1.537 CV 1 ASSI { 213} (( segid " " and resid 4 and name HB3 )) (( segid " " and resid 4 and name HG )) 6.000 4.500 0.000 peak 213 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.655 ppm2 1.524 CV 1 ASSI { 214} (( segid " " and resid 4 and name HB2 )) (( segid " " and resid 4 and name HG )) 6.000 4.500 0.000 peak 214 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.569 ppm2 1.523 CV 1 ASSI { 215} (( segid " " and resid 4 and name HB3 )) (( segid " " and resid 4 and name HB2 )) 6.000 4.500 0.000 peak 215 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.653 ppm2 1.565 CV 1 ASSI { 217} (( segid " " and resid 4 and name HG )) ( segid " " and resid 4 and name HD1%) 6.000 4.500 0.000 peak 217 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.536 ppm2 0.902 CV 1 OR { 217} (( segid " " and resid 4 and name HG )) ( segid " " and resid 4 and name HD2%) ASSI { 218} (( segid " " and resid 4 and name HB2 )) ( segid " " and resid 4 and name HD2%) 6.000 4.500 0.000 peak 218 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.572 ppm2 0.900 CV 1 OR { 218} (( segid " " and resid 4 and name HB2 )) ( segid " " and resid 4 and name HD1%) ASSI { 219} (( segid " " and resid 4 and name HB3 )) ( segid " " and resid 4 and name HD1%) 6.000 4.500 0.000 peak 219 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.653 ppm2 0.900 CV 1 OR { 219} (( segid " " and resid 4 and name HB3 )) ( segid " " and resid 4 and name HD2%) ASSI { 220} (( segid " " and resid 4 and name HA )) ( segid " " and resid 4 and name HD1%) 2.500 0.800 0.800 peak 220 spectrum 1 weight 0.10000E+01 volume 0.69436E-02 ppm1 4.589 ppm2 0.902 CV 1 OR { 220} (( segid " " and resid 4 and name HA )) ( segid " " and resid 4 and name HD2%) ASSI { 221} (( segid " " and resid 4 and name HA )) (( segid " " and resid 4 and name HN )) 6.000 4.500 0.000 peak 221 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.594 ppm2 8.290 CV 1 ASSI { 222} (( segid " " and resid 4 and name HB3 )) (( segid " " and resid 4 and name HN )) 6.000 4.500 0.000 peak 222 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.650 ppm2 8.293 CV 1 ASSI { 223} (( segid " " and resid 4 and name HB2 )) (( segid " " and resid 4 and name HN )) 6.000 4.500 0.000 peak 223 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.549 ppm2 8.293 CV 1 ASSI { 224} (( segid " " and resid 4 and name HG )) (( segid " " and resid 4 and name HN )) 6.000 4.500 0.000 peak 224 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.536 ppm2 8.293 CV 1 ASSI { 225} ( segid " " and resid 4 and name HD1%) (( segid " " and resid 4 and name HN )) 6.000 4.500 0.000 peak 225 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.907 ppm2 8.293 CV 1 OR { 225} ( segid " " and resid 4 and name HD2%) (( segid " " and resid 4 and name HN )) ASSI { 226} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HN )) 2.500 0.800 0.800 peak 226 spectrum 1 weight 0.10000E+01 volume 0.77120E-02 ppm1 4.108 ppm2 8.260 CV 1 ASSI { 227} (( segid " " and resid 6 and name HE3 )) (( segid " " and resid 6 and name HN )) 6.000 4.500 0.000 peak 227 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.886 ppm2 8.264 CV 1 OR { 227} (( segid " " and resid 6 and name HE2 )) (( segid " " and resid 6 and name HN )) ASSI { 228} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HN )) 6.000 4.500 0.000 peak 228 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.599 ppm2 8.260 CV 1 OR { 228} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HN )) ASSI { 229} (( segid " " and resid 6 and name HD3 )) (( segid " " and resid 6 and name HN )) 6.000 4.500 0.000 peak 229 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.581 ppm2 8.260 CV 1 OR { 229} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 6 and name HN )) ASSI { 230} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 6 and name HN )) 3.200 1.300 1.300 peak 230 spectrum 1 weight 0.10000E+01 volume 0.15396E-02 ppm1 1.187 ppm2 8.260 CV 1 ASSI { 231} (( segid " " and resid 6 and name HG3 )) (( segid " " and resid 6 and name HN )) 3.300 1.400 1.400 peak 231 spectrum 1 weight 0.10000E+01 volume 0.12790E-02 ppm1 1.261 ppm2 8.260 CV 1 ASSI { 232} (( segid " " and resid 6 and name HG3 )) (( segid " " and resid 6 and name HG2 )) 6.000 4.500 0.000 peak 232 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.275 ppm2 1.176 CV 1 ASSI { 233} (( segid " " and resid 6 and name HD3 )) (( segid " " and resid 6 and name HG2 )) 6.000 4.500 0.000 peak 233 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.579 ppm2 1.176 CV 1 OR { 233} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 6 and name HG2 )) ASSI { 234} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 6 and name HG3 )) 6.000 4.500 0.000 peak 234 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.582 ppm2 1.255 CV 1 OR { 234} (( segid " " and resid 6 and name HD3 )) (( segid " " and resid 6 and name HG3 )) ASSI { 235} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HG2 )) 6.000 4.500 0.000 peak 235 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.601 ppm2 1.176 CV 1 OR { 235} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HG2 )) ASSI { 236} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HG3 )) 6.000 4.500 0.000 peak 236 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.604 ppm2 1.256 CV 1 OR { 236} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HG3 )) ASSI { 237} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HD3 )) 6.000 4.500 0.000 peak 237 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.601 ppm2 1.572 CV 1 OR { 237} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HD2 )) OR { 237} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HD3 )) ASSI { 238} (( segid " " and resid 6 and name HE3 )) (( segid " " and resid 6 and name HG2 )) 6.000 4.500 0.000 peak 238 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.889 ppm2 1.177 CV 1 OR { 238} (( segid " " and resid 6 and name HE2 )) (( segid " " and resid 6 and name HG2 )) ASSI { 239} (( segid " " and resid 6 and name HE3 )) (( segid " " and resid 6 and name HG3 )) 6.000 4.500 0.000 peak 239 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.887 ppm2 1.255 CV 1 OR { 239} (( segid " " and resid 6 and name HE2 )) (( segid " " and resid 6 and name HG3 )) ASSI { 240} (( segid " " and resid 6 and name HE2 )) (( segid " " and resid 6 and name HD3 )) 6.000 4.500 0.000 peak 240 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.889 ppm2 1.571 CV 1 OR { 240} (( segid " " and resid 6 and name HE3 )) (( segid " " and resid 6 and name HD2 )) OR { 240} (( segid " " and resid 6 and name HE3 )) (( segid " " and resid 6 and name HD3 )) ASSI { 241} (( segid " " and resid 6 and name HE2 )) (( segid " " and resid 6 and name HB2 )) 6.000 4.500 0.000 peak 241 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.889 ppm2 1.595 CV 1 OR { 241} (( segid " " and resid 6 and name HE3 )) (( segid " " and resid 6 and name HB2 )) OR { 241} (( segid " " and resid 6 and name HE2 )) (( segid " " and resid 6 and name HB3 )) OR { 241} (( segid " " and resid 6 and name HE3 )) (( segid " " and resid 6 and name HB3 )) ASSI { 242} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HB2 )) 2.500 0.800 0.800 peak 242 spectrum 1 weight 0.10000E+01 volume 0.63898E-02 ppm1 4.114 ppm2 1.595 CV 1 OR { 242} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HB3 )) ASSI { 243} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HD2 )) 6.000 4.500 0.000 peak 243 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.114 ppm2 1.571 CV 1 OR { 243} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HD3 )) ASSI { 244} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HG3 )) 3.400 1.500 1.500 peak 244 spectrum 1 weight 0.10000E+01 volume 0.10757E-02 ppm1 4.107 ppm2 1.259 CV 1 ASSI { 245} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HG2 )) 3.100 1.200 1.200 peak 245 spectrum 1 weight 0.10000E+01 volume 0.18823E-02 ppm1 4.107 ppm2 1.177 CV 1 ASSI { 246} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HE3 )) 6.000 4.500 0.000 peak 246 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.114 ppm2 2.883 CV 1 OR { 246} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HE2 )) ASSI { 247} (( segid " " and resid 13 and name HA )) (( segid " " and resid 13 and name HN )) 2.700 0.900 0.900 peak 247 spectrum 1 weight 0.10000E+01 volume 0.44246E-02 ppm1 4.868 ppm2 8.191 CV 1 ASSI { 248} (( segid " " and resid 13 and name HB3 )) (( segid " " and resid 13 and name HN )) 3.000 1.100 1.100 peak 248 spectrum 1 weight 0.10000E+01 volume 0.23016E-02 ppm1 3.206 ppm2 8.196 CV 1 ASSI { 249} (( segid " " and resid 13 and name HB2 )) (( segid " " and resid 13 and name HN )) 2.700 0.900 0.900 peak 249 spectrum 1 weight 0.10000E+01 volume 0.40507E-02 ppm1 2.669 ppm2 8.196 CV 1 ASSI { 250} (( segid " " and resid 13 and name HB3 )) (( segid " " and resid 13 and name HB2 )) 2.000 0.500 0.500 peak 250 spectrum 1 weight 0.10000E+01 volume 0.26287E-01 ppm1 3.211 ppm2 2.664 CV 1 ASSI { 251} (( segid " " and resid 13 and name HA )) (( segid " " and resid 13 and name HB2 )) 2.600 0.800 0.800 peak 251 spectrum 1 weight 0.10000E+01 volume 0.55351E-02 ppm1 4.870 ppm2 2.670 CV 1 ASSI { 252} (( segid " " and resid 13 and name HA )) (( segid " " and resid 13 and name HB3 )) 2.200 0.600 0.600 peak 252 spectrum 1 weight 0.10000E+01 volume 0.16741E-01 ppm1 4.873 ppm2 3.205 CV 1 ASSI { 253} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HN )) 2.000 0.500 0.500 peak 253 spectrum 1 weight 0.10000E+01 volume 0.29885E-01 ppm1 3.967 ppm2 8.063 CV 1 ASSI { 254} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 14 and name HN )) 3.100 1.200 1.200 peak 254 spectrum 1 weight 0.10000E+01 volume 0.20650E-02 ppm1 2.012 ppm2 8.060 CV 1 ASSI { 255} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 14 and name HN )) 2.700 0.900 0.900 peak 255 spectrum 1 weight 0.10000E+01 volume 0.43425E-02 ppm1 1.559 ppm2 8.059 CV 1 ASSI { 256} (( segid " " and resid 14 and name HG )) (( segid " " and resid 14 and name HN )) 2.700 0.900 0.900 peak 256 spectrum 1 weight 0.10000E+01 volume 0.41123E-02 ppm1 1.345 ppm2 8.059 CV 1 ASSI { 257} ( segid " " and resid 14 and name HD2%) (( segid " " and resid 14 and name HN )) 2.900 1.100 1.100 peak 257 spectrum 1 weight 0.10000E+01 volume 0.28235E-02 ppm1 0.859 ppm2 8.062 CV 1 ASSI { 258} ( segid " " and resid 14 and name HD1%) (( segid " " and resid 14 and name HN )) 2.400 2.400 3.600 peak 258 spectrum 1 weight 0.10000E+01 volume 0.91283E-02 ppm1 0.774 ppm2 8.058 CV 1 ASSI { 259} ( segid " " and resid 14 and name HD2%) ( segid " " and resid 14 and name HD1%) 2.300 0.700 0.700 peak 259 spectrum 1 weight 0.10000E+01 volume 0.10948E-01 ppm1 0.860 ppm2 0.767 CV 1 ASSI { 260} (( segid " " and resid 14 and name HG )) ( segid " " and resid 14 and name HD1%) 2.700 0.900 0.900 peak 260 spectrum 1 weight 0.10000E+01 volume 0.46307E-02 ppm1 1.347 ppm2 0.767 CV 1 ASSI { 261} (( segid " " and resid 14 and name HB2 )) ( segid " " and resid 14 and name HD1%) 2.400 0.700 0.700 peak 261 spectrum 1 weight 0.10000E+01 volume 0.90929E-02 ppm1 1.567 ppm2 0.767 CV 1 ASSI { 262} (( segid " " and resid 14 and name HB3 )) ( segid " " and resid 14 and name HD1%) 2.600 0.900 0.900 peak 262 spectrum 1 weight 0.10000E+01 volume 0.51073E-02 ppm1 2.019 ppm2 0.767 CV 1 ASSI { 263} (( segid " " and resid 14 and name HB3 )) ( segid " " and resid 14 and name HD2%) 2.300 0.600 0.600 peak 263 spectrum 1 weight 0.10000E+01 volume 0.12775E-01 ppm1 2.018 ppm2 0.852 CV 1 ASSI { 264} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 14 and name HG )) 2.200 2.200 3.800 peak 264 spectrum 1 weight 0.10000E+01 volume 0.14666E-01 ppm1 2.021 ppm2 1.335 CV 1 ASSI { 265} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 14 and name HB2 )) 1.900 0.400 0.400 peak 265 spectrum 1 weight 0.10000E+01 volume 0.41895E-01 ppm1 2.020 ppm2 1.552 CV 1 ASSI { 266} (( segid " " and resid 14 and name HB2 )) ( segid " " and resid 14 and name HD2%) 6.000 4.500 0.000 peak 266 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.567 ppm2 0.854 CV 1 ASSI { 267} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 14 and name HG )) 6.000 4.500 0.000 peak 267 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.568 ppm2 1.335 CV 1 ASSI { 268} (( segid " " and resid 14 and name HG )) ( segid " " and resid 14 and name HD2%) 2.300 0.700 0.700 peak 268 spectrum 1 weight 0.10000E+01 volume 0.10290E-01 ppm1 1.347 ppm2 0.849 CV 1 ASSI { 269} (( segid " " and resid 14 and name HA )) ( segid " " and resid 14 and name HD1%) 6.000 4.500 0.000 peak 269 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.974 ppm2 0.770 CV 1 ASSI { 270} (( segid " " and resid 14 and name HA )) ( segid " " and resid 14 and name HD2%) 6.000 4.500 0.000 peak 270 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.974 ppm2 0.854 CV 1 ASSI { 271} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HG )) 2.700 0.900 0.900 peak 271 spectrum 1 weight 0.10000E+01 volume 0.45861E-02 ppm1 3.973 ppm2 1.333 CV 1 ASSI { 272} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HB2 )) 2.300 0.700 0.700 peak 272 spectrum 1 weight 0.10000E+01 volume 0.10559E-01 ppm1 3.974 ppm2 1.556 CV 1 ASSI { 273} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HB3 )) 3.000 1.200 1.200 peak 273 spectrum 1 weight 0.10000E+01 volume 0.21861E-02 ppm1 3.974 ppm2 2.011 CV 1 ASSI { 274} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HD3 )) 6.000 4.500 0.000 peak 274 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.388 ppm2 3.819 CV 1 ASSI { 275} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HD2 )) 6.000 4.500 0.000 peak 275 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.388 ppm2 3.624 CV 1 ASSI { 276} (( segid " " and resid 5 and name HD3 )) (( segid " " and resid 5 and name HD2 )) 1.900 0.500 0.500 peak 276 spectrum 1 weight 0.10000E+01 volume 0.35458E-01 ppm1 3.825 ppm2 3.624 CV 1 ASSI { 277} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HB3 )) 2.300 0.600 0.600 peak 277 spectrum 1 weight 0.10000E+01 volume 0.13129E-01 ppm1 4.382 ppm2 2.250 CV 1 ASSI { 278} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HG3 )) 3.200 1.300 1.300 peak 278 spectrum 1 weight 0.10000E+01 volume 0.16493E-02 ppm1 4.382 ppm2 1.984 CV 1 OR { 278} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HG2 )) ASSI { 279} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HB2 )) 6.000 4.500 0.000 peak 279 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.384 ppm2 1.792 CV 1 ASSI { 280} (( segid " " and resid 5 and name HD3 )) (( segid " " and resid 5 and name HB3 )) 6.000 4.500 0.000 peak 280 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.824 ppm2 2.252 CV 1 ASSI { 281} (( segid " " and resid 5 and name HD2 )) (( segid " " and resid 5 and name HB3 )) 6.000 4.500 0.000 peak 281 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.626 ppm2 2.250 CV 1 ASSI { 282} (( segid " " and resid 5 and name HD3 )) (( segid " " and resid 5 and name HG3 )) 2.100 0.600 0.600 peak 282 spectrum 1 weight 0.10000E+01 volume 0.19404E-01 ppm1 3.825 ppm2 1.982 CV 1 ASSI { 283} (( segid " " and resid 5 and name HD2 )) (( segid " " and resid 5 and name HG2 )) 2.200 0.600 0.600 peak 283 spectrum 1 weight 0.10000E+01 volume 0.13979E-01 ppm1 3.626 ppm2 1.981 CV 1 OR { 283} (( segid " " and resid 5 and name HD2 )) (( segid " " and resid 5 and name HG3 )) ASSI { 284} (( segid " " and resid 5 and name HD3 )) (( segid " " and resid 5 and name HB2 )) 3.100 1.200 1.200 peak 284 spectrum 1 weight 0.10000E+01 volume 0.20147E-02 ppm1 3.825 ppm2 1.792 CV 1 ASSI { 285} (( segid " " and resid 5 and name HD2 )) (( segid " " and resid 5 and name HB2 )) 2.900 1.000 1.000 peak 285 spectrum 1 weight 0.10000E+01 volume 0.29432E-02 ppm1 3.628 ppm2 1.793 CV 1 ASSI { 286} (( segid " " and resid 5 and name HB3 )) (( segid " " and resid 5 and name HB2 )) 2.400 0.700 0.700 peak 286 spectrum 1 weight 0.10000E+01 volume 0.99356E-02 ppm1 2.254 ppm2 1.799 CV 1 ASSI { 287} (( segid " " and resid 5 and name HG2 )) (( segid " " and resid 5 and name HB2 )) 6.000 4.500 0.000 peak 287 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.988 ppm2 1.799 CV 1 OR { 287} (( segid " " and resid 5 and name HG3 )) (( segid " " and resid 5 and name HB2 )) ASSI { 288} (( segid " " and resid 5 and name HB3 )) (( segid " " and resid 5 and name HG3 )) 6.000 4.500 0.000 peak 288 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.257 ppm2 1.983 CV 1 ASSI { 299} (( segid " " and resid 31 and name HA2 )) (( segid " " and resid 31 and name HN )) 2.300 0.700 0.700 peak 299 spectrum 1 weight 0.10000E+01 volume 0.10205E-01 ppm1 3.113 ppm2 7.931 CV 1 ASSI { 300} (( segid " " and resid 31 and name HA1 )) (( segid " " and resid 31 and name HN )) 2.300 0.700 0.700 peak 300 spectrum 1 weight 0.10000E+01 volume 0.11387E-01 ppm1 2.967 ppm2 7.931 CV 1 ASSI { 301} (( segid " " and resid 31 and name HA2 )) (( segid " " and resid 31 and name HA1 )) 2.800 1.000 1.000 peak 301 spectrum 1 weight 0.10000E+01 volume 0.33404E-02 ppm1 3.123 ppm2 2.963 CV 1 ASSI { 302} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HN )) 2.400 0.700 0.700 peak 302 spectrum 1 weight 0.10000E+01 volume 0.10148E-01 ppm1 3.796 ppm2 7.568 CV 1 ASSI { 303} (( segid " " and resid 22 and name HB )) (( segid " " and resid 22 and name HN )) 2.400 0.700 0.700 peak 303 spectrum 1 weight 0.10000E+01 volume 0.10127E-01 ppm1 1.695 ppm2 7.570 CV 1 ASSI { 304} (( segid " " and resid 22 and name HG13)) (( segid " " and resid 22 and name HN )) 2.300 2.300 3.700 peak 304 spectrum 1 weight 0.10000E+01 volume 0.10509E-01 ppm1 1.516 ppm2 7.570 CV 1 ASSI { 305} (( segid " " and resid 22 and name HG12)) (( segid " " and resid 22 and name HN )) 6.000 4.500 0.000 peak 305 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.158 ppm2 7.571 CV 1 ASSI { 306} ( segid " " and resid 22 and name HG2%) (( segid " " and resid 22 and name HN )) 2.700 0.900 0.900 peak 306 spectrum 1 weight 0.10000E+01 volume 0.42943E-02 ppm1 1.076 ppm2 7.570 CV 1 ASSI { 307} ( segid " " and resid 22 and name HD1%) (( segid " " and resid 22 and name HN )) 2.700 0.900 0.900 peak 307 spectrum 1 weight 0.10000E+01 volume 0.46711E-02 ppm1 0.908 ppm2 7.572 CV 1 ASSI { 308} (( segid " " and resid 22 and name HB )) ( segid " " and resid 22 and name HD1%) 6.000 4.500 0.000 peak 308 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.693 ppm2 0.902 CV 1 ASSI { 309} (( segid " " and resid 22 and name HG13)) ( segid " " and resid 22 and name HD1%) 6.000 4.500 0.000 peak 309 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.511 ppm2 0.902 CV 1 ASSI { 310} (( segid " " and resid 22 and name HG12)) ( segid " " and resid 22 and name HD1%) 2.600 0.800 0.800 peak 310 spectrum 1 weight 0.10000E+01 volume 0.55492E-02 ppm1 1.155 ppm2 0.899 CV 1 ASSI { 311} ( segid " " and resid 22 and name HG2%) ( segid " " and resid 22 and name HD1%) 2.500 0.800 0.800 peak 311 spectrum 1 weight 0.10000E+01 volume 0.62581E-02 ppm1 1.082 ppm2 0.898 CV 1 ASSI { 312} (( segid " " and resid 22 and name HB )) ( segid " " and resid 22 and name HG2%) 6.000 4.500 0.000 peak 312 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.691 ppm2 1.066 CV 1 ASSI { 313} (( segid " " and resid 22 and name HB )) (( segid " " and resid 22 and name HG12)) 6.000 4.500 0.000 peak 313 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.693 ppm2 1.156 CV 1 ASSI { 314} (( segid " " and resid 22 and name HB )) (( segid " " and resid 22 and name HG13)) 6.000 4.500 0.000 peak 314 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.693 ppm2 1.503 CV 1 ASSI { 315} (( segid " " and resid 22 and name HG13)) ( segid " " and resid 22 and name HG2%) 6.000 4.500 0.000 peak 315 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.511 ppm2 1.071 CV 1 ASSI { 316} (( segid " " and resid 22 and name HG13)) (( segid " " and resid 22 and name HG12)) 6.000 4.500 0.000 peak 316 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.511 ppm2 1.156 CV 1 ASSI { 317} (( segid " " and resid 22 and name HG12)) ( segid " " and resid 22 and name HG2%) 6.000 4.500 0.000 peak 317 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.165 ppm2 1.071 CV 1 ASSI { 318} (( segid " " and resid 22 and name HA )) ( segid " " and resid 22 and name HD1%) 6.000 4.500 0.000 peak 318 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.797 ppm2 0.903 CV 1 ASSI { 319} (( segid " " and resid 22 and name HA )) ( segid " " and resid 22 and name HG2%) 2.300 0.700 0.700 peak 319 spectrum 1 weight 0.10000E+01 volume 0.10601E-01 ppm1 3.795 ppm2 1.066 CV 1 ASSI { 320} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HG12)) 2.500 0.800 0.800 peak 320 spectrum 1 weight 0.10000E+01 volume 0.66851E-02 ppm1 3.797 ppm2 1.156 CV 1 ASSI { 321} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HG13)) 2.700 0.900 0.900 peak 321 spectrum 1 weight 0.10000E+01 volume 0.49303E-02 ppm1 3.797 ppm2 1.504 CV 1 ASSI { 322} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HB )) 2.700 0.900 0.900 peak 322 spectrum 1 weight 0.10000E+01 volume 0.46314E-02 ppm1 3.797 ppm2 1.686 CV 1 ASSI { 323} (( segid " " and resid 23 and name HA )) (( segid " " and resid 23 and name HN )) 2.200 0.600 0.600 peak 323 spectrum 1 weight 0.10000E+01 volume 0.13788E-01 ppm1 4.180 ppm2 7.999 CV 1 ASSI { 324} (( segid " " and resid 23 and name HB3 )) (( segid " " and resid 23 and name HN )) 2.200 0.600 0.600 peak 324 spectrum 1 weight 0.10000E+01 volume 0.15693E-01 ppm1 2.133 ppm2 8.005 CV 1 ASSI { 329} (( segid " " and resid 23 and name HG )) (( segid " " and resid 23 and name HN )) 6.000 4.500 0.000 peak 329 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.686 ppm2 8.001 CV 1 ASSI { 330} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 23 and name HN )) 6.000 4.500 0.000 peak 330 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.347 ppm2 8.005 CV 1 ASSI { 331} ( segid " " and resid 23 and name HD2%) (( segid " " and resid 23 and name HN )) 6.000 4.500 0.000 peak 331 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.018 ppm2 8.005 CV 1 ASSI { 332} ( segid " " and resid 23 and name HD1%) (( segid " " and resid 23 and name HN )) 6.000 4.500 0.000 peak 332 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.990 ppm2 8.005 CV 1 ASSI { 333} ( segid " " and resid 23 and name HD2%) ( segid " " and resid 23 and name HD1%) 6.000 4.500 0.000 peak 333 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.018 ppm2 0.990 CV 1 ASSI { 334} (( segid " " and resid 23 and name HB2 )) ( segid " " and resid 23 and name HD1%) 6.000 4.500 0.000 peak 334 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.350 ppm2 0.990 CV 1 ASSI { 335} (( segid " " and resid 23 and name HG )) ( segid " " and resid 23 and name HD1%) 6.000 4.500 0.000 peak 335 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.688 ppm2 0.987 CV 1 ASSI { 336} (( segid " " and resid 23 and name HB3 )) ( segid " " and resid 23 and name HD1%) 6.000 4.500 0.000 peak 336 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.133 ppm2 0.988 CV 1 ASSI { 337} (( segid " " and resid 23 and name HB3 )) ( segid " " and resid 23 and name HD2%) 6.000 4.500 0.000 peak 337 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.131 ppm2 1.011 CV 1 ASSI { 338} (( segid " " and resid 23 and name HB3 )) (( segid " " and resid 23 and name HB2 )) 2.100 0.600 0.600 peak 338 spectrum 1 weight 0.10000E+01 volume 0.18207E-01 ppm1 2.130 ppm2 1.340 CV 1 ASSI { 339} (( segid " " and resid 23 and name HB3 )) (( segid " " and resid 23 and name HG )) 6.000 4.500 0.000 peak 339 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.130 ppm2 1.671 CV 1 ASSI { 340} (( segid " " and resid 23 and name HG )) ( segid " " and resid 23 and name HD2%) 6.000 4.500 0.000 peak 340 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.688 ppm2 1.012 CV 1 ASSI { 341} (( segid " " and resid 23 and name HG )) (( segid " " and resid 23 and name HB2 )) 6.000 4.500 0.000 peak 341 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.688 ppm2 1.341 CV 1 ASSI { 342} (( segid " " and resid 23 and name HB2 )) ( segid " " and resid 23 and name HD2%) 6.000 4.500 0.000 peak 342 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.349 ppm2 1.012 CV 1 ASSI { 343} (( segid " " and resid 23 and name HA )) (( segid " " and resid 23 and name HB3 )) 3.100 1.200 1.200 peak 343 spectrum 1 weight 0.10000E+01 volume 0.20353E-02 ppm1 4.178 ppm2 2.125 CV 1 ASSI { 344} (( segid " " and resid 23 and name HA )) (( segid " " and resid 23 and name HG )) 2.900 1.100 1.100 peak 344 spectrum 1 weight 0.10000E+01 volume 0.26549E-02 ppm1 4.178 ppm2 1.671 CV 1 ASSI { 345} (( segid " " and resid 23 and name HA )) (( segid " " and resid 23 and name HB2 )) 2.500 0.800 0.800 peak 345 spectrum 1 weight 0.10000E+01 volume 0.74358E-02 ppm1 4.178 ppm2 1.341 CV 1 ASSI { 346} (( segid " " and resid 23 and name HA )) ( segid " " and resid 23 and name HD2%) 6.000 4.500 0.000 peak 346 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.178 ppm2 1.009 CV 1 ASSI { 347} (( segid " " and resid 23 and name HA )) ( segid " " and resid 23 and name HD1%) 6.000 4.500 0.000 peak 347 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.178 ppm2 0.982 CV 1 ASSI { 348} (( segid " " and resid 21 and name HB )) (( segid " " and resid 21 and name HN )) 6.000 4.500 0.000 peak 348 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.006 ppm2 7.996 CV 1 ASSI { 349} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HN )) 6.000 4.500 0.000 peak 349 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.983 ppm2 7.996 CV 1 ASSI { 350} ( segid " " and resid 21 and name HG2%) (( segid " " and resid 21 and name HN )) 2.300 0.600 0.600 peak 350 spectrum 1 weight 0.10000E+01 volume 0.13151E-01 ppm1 1.234 ppm2 7.993 CV 1 ASSI { 351} (( segid " " and resid 21 and name HB )) ( segid " " and resid 21 and name HG2%) 6.000 4.500 0.000 peak 351 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.013 ppm2 1.220 CV 1 ASSI { 352} (( segid " " and resid 21 and name HA )) ( segid " " and resid 21 and name HG2%) 6.000 4.500 0.000 peak 352 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.986 ppm2 1.220 CV 1 ASSI { 353} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HN )) 2.600 0.900 0.900 peak 353 spectrum 1 weight 0.10000E+01 volume 0.54274E-02 ppm1 4.060 ppm2 7.741 CV 1 ASSI { 354} (( segid " " and resid 25 and name HG3 )) (( segid " " and resid 25 and name HN )) 3.000 1.100 1.100 peak 354 spectrum 1 weight 0.10000E+01 volume 0.24453E-02 ppm1 2.578 ppm2 7.741 CV 1 ASSI { 355} (( segid " " and resid 25 and name HG2 )) (( segid " " and resid 25 and name HN )) 2.900 1.100 1.100 peak 355 spectrum 1 weight 0.10000E+01 volume 0.27604E-02 ppm1 2.476 ppm2 7.743 CV 1 ASSI { 356} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 25 and name HN )) 6.000 4.500 0.000 peak 356 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.218 ppm2 7.741 CV 1 ASSI { 357} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HN )) 6.000 4.500 0.000 peak 357 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.167 ppm2 7.742 CV 1 ASSI { 368} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HN )) 2.600 0.800 0.800 peak 368 spectrum 1 weight 0.10000E+01 volume 0.60513E-02 ppm1 4.372 ppm2 7.472 CV 1 ASSI { 369} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 33 and name HN )) 6.000 4.500 0.000 peak 369 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.079 ppm2 7.474 CV 1 ASSI { 370} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 33 and name HN )) 2.500 0.800 0.800 peak 370 spectrum 1 weight 0.10000E+01 volume 0.62893E-02 ppm1 2.889 ppm2 7.472 CV 1 ASSI { 371} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HB3 )) 2.400 0.700 0.700 peak 371 spectrum 1 weight 0.10000E+01 volume 0.83210E-02 ppm1 4.375 ppm2 3.077 CV 1 ASSI { 372} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HB2 )) 2.700 0.900 0.900 peak 372 spectrum 1 weight 0.10000E+01 volume 0.41017E-02 ppm1 4.375 ppm2 2.882 CV 1 ASSI { 373} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 33 and name HB2 )) 2.700 0.900 0.900 peak 373 spectrum 1 weight 0.10000E+01 volume 0.48531E-02 ppm1 3.082 ppm2 2.880 CV 1 ASSI { 374} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HN )) 2.600 0.800 0.800 peak 374 spectrum 1 weight 0.10000E+01 volume 0.61398E-02 ppm1 4.505 ppm2 7.348 CV 1 ASSI { 375} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HN )) 6.000 4.500 0.000 peak 375 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.155 ppm2 7.352 CV 1 ASSI { 376} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 32 and name HN )) 6.000 4.500 0.000 peak 376 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.035 ppm2 7.350 CV 1 ASSI { 377} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HB3 )) 2.500 0.800 0.800 peak 377 spectrum 1 weight 0.10000E+01 volume 0.76057E-02 ppm1 4.508 ppm2 3.149 CV 1 ASSI { 378} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HB2 )) 6.000 4.500 0.000 peak 378 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.508 ppm2 3.035 CV 1 ASSI { 379} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 32 and name HB3 )) 6.000 4.500 0.000 peak 379 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.038 ppm2 3.144 CV 1 ASSI { 380} (( segid " " and resid 19 and name HA )) (( segid " " and resid 19 and name HN )) 6.000 4.500 0.000 peak 380 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.552 ppm2 7.240 CV 1 ASSI { 381} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 19 and name HN )) 3.300 1.400 1.400 peak 381 spectrum 1 weight 0.10000E+01 volume 0.12832E-02 ppm1 4.180 ppm2 7.242 CV 1 ASSI { 382} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 19 and name HN )) 3.000 1.100 1.100 peak 382 spectrum 1 weight 0.10000E+01 volume 0.22237E-02 ppm1 3.845 ppm2 7.241 CV 1 ASSI { 384} (( segid " " and resid 19 and name HA )) (( segid " " and resid 19 and name HB3 )) 2.600 0.800 0.800 peak 384 spectrum 1 weight 0.10000E+01 volume 0.56632E-02 ppm1 4.553 ppm2 4.176 CV 1 ASSI { 385} (( segid " " and resid 19 and name HA )) (( segid " " and resid 19 and name HB2 )) 6.000 4.500 0.000 peak 385 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.555 ppm2 3.838 CV 1 ASSI { 386} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 19 and name HB2 )) 2.000 0.500 0.500 peak 386 spectrum 1 weight 0.10000E+01 volume 0.25487E-01 ppm1 4.184 ppm2 3.838 CV 1 ASSI { 387} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HN )) 6.000 4.500 0.000 peak 387 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.005 ppm2 7.366 CV 1 ASSI { 388} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HN )) 6.000 4.500 0.000 peak 388 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.520 ppm2 7.369 CV 1 ASSI { 389} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HN )) 2.300 0.700 0.700 peak 389 spectrum 1 weight 0.10000E+01 volume 0.11600E-01 ppm1 1.987 ppm2 7.366 CV 1 ASSI { 390} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HB3 )) 6.000 4.500 0.000 peak 390 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.014 ppm2 2.513 CV 1 ASSI { 391} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HB2 )) 6.000 4.500 0.000 peak 391 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.007 ppm2 1.982 CV 1 ASSI { 392} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HB2 )) 6.000 4.500 0.000 peak 392 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.518 ppm2 1.980 CV 1 ASSI { 393} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HN )) 2.700 0.900 0.900 peak 393 spectrum 1 weight 0.10000E+01 volume 0.40451E-02 ppm1 4.397 ppm2 7.159 CV 1 ASSI { 394} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 29 and name HN )) 6.000 4.500 0.000 peak 394 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.876 ppm2 7.162 CV 1 OR { 394} (( segid " " and resid 29 and name HD3 )) (( segid " " and resid 29 and name HN )) ASSI { 395} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 29 and name HN )) 6.000 4.500 0.000 peak 395 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.613 ppm2 7.160 CV 1 OR { 395} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 29 and name HN )) ASSI { 396} (( segid " " and resid 29 and name HG3 )) (( segid " " and resid 29 and name HN )) 3.100 3.100 2.900 peak 396 spectrum 1 weight 0.10000E+01 volume 0.17676E-02 ppm1 1.367 ppm2 7.160 CV 1 ASSI { 397} (( segid " " and resid 29 and name HG2 )) (( segid " " and resid 29 and name HN )) 6.000 4.500 0.000 peak 397 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.244 ppm2 7.158 CV 1 ASSI { 400} (( segid " " and resid 29 and name HD3 )) (( segid " " and resid 29 and name HB2 )) 6.000 4.500 0.000 peak 400 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.876 ppm2 1.605 CV 1 OR { 400} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 29 and name HB2 )) OR { 400} (( segid " " and resid 29 and name HD3 )) (( segid " " and resid 29 and name HB3 )) ASSI { 404} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HD2 )) 3.000 1.100 1.100 peak 404 spectrum 1 weight 0.10000E+01 volume 0.22385E-02 ppm1 4.398 ppm2 1.868 CV 1 OR { 404} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HD3 )) ASSI { 405} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HB3 )) 6.000 4.500 0.000 peak 405 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.395 ppm2 1.606 CV 1 OR { 405} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HB2 )) ASSI { 406} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HG3 )) 3.800 1.800 1.800 peak 406 spectrum 1 weight 0.10000E+01 volume 0.57716E-03 ppm1 4.398 ppm2 1.359 CV 1 ASSI { 407} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HG2 )) 2.900 1.100 1.100 peak 407 spectrum 1 weight 0.10000E+01 volume 0.27477E-02 ppm1 4.400 ppm2 1.261 CV 1 ASSI { 408} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HN )) 6.000 4.500 0.000 peak 408 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.472 ppm2 7.625 CV 1 ASSI { 409} (( segid " " and resid 7 and name HG )) (( segid " " and resid 7 and name HN )) 6.000 4.500 0.000 peak 409 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.386 ppm2 7.624 CV 1 ASSI { 410} (( segid " " and resid 7 and name HB3 )) (( segid " " and resid 7 and name HN )) 3.100 1.200 1.200 peak 410 spectrum 1 weight 0.10000E+01 volume 0.18030E-02 ppm1 1.323 ppm2 7.625 CV 1 ASSI { 411} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 7 and name HN )) 6.000 4.500 0.000 peak 411 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.237 ppm2 7.627 CV 1 ASSI { 412} ( segid " " and resid 7 and name HD2%) (( segid " " and resid 7 and name HN )) 3.500 1.500 1.500 peak 412 spectrum 1 weight 0.10000E+01 volume 0.94541E-03 ppm1 0.716 ppm2 7.625 CV 1 ASSI { 413} ( segid " " and resid 7 and name HD1%) (( segid " " and resid 7 and name HN )) 3.200 1.300 1.300 peak 413 spectrum 1 weight 0.10000E+01 volume 0.14758E-02 ppm1 0.639 ppm2 7.625 CV 1 ASSI { 414} (( segid " " and resid 7 and name HG )) ( segid " " and resid 7 and name HD1%) 2.900 1.100 1.100 peak 414 spectrum 1 weight 0.10000E+01 volume 0.26825E-02 ppm1 1.400 ppm2 0.636 CV 1 ASSI { 415} (( segid " " and resid 7 and name HB3 )) ( segid " " and resid 7 and name HD1%) 6.000 4.500 0.000 peak 415 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.323 ppm2 0.635 CV 1 ASSI { 416} (( segid " " and resid 7 and name HB2 )) ( segid " " and resid 7 and name HD1%) 2.600 0.900 0.900 peak 416 spectrum 1 weight 0.10000E+01 volume 0.53658E-02 ppm1 1.231 ppm2 0.636 CV 1 ASSI { 417} ( segid " " and resid 7 and name HD2%) ( segid " " and resid 7 and name HD1%) 6.000 4.500 0.000 peak 417 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 0.723 ppm2 0.627 CV 1 ASSI { 418} (( segid " " and resid 7 and name HG )) ( segid " " and resid 7 and name HD2%) 2.700 0.900 0.900 peak 418 spectrum 1 weight 0.10000E+01 volume 0.42228E-02 ppm1 1.398 ppm2 0.708 CV 1 ASSI { 419} (( segid " " and resid 7 and name HG )) (( segid " " and resid 7 and name HB2 )) 6.000 4.500 0.000 peak 419 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.396 ppm2 1.232 CV 1 ASSI { 420} (( segid " " and resid 7 and name HG )) (( segid " " and resid 7 and name HB3 )) 6.000 4.500 0.000 peak 420 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.396 ppm2 1.317 CV 1 ASSI { 421} (( segid " " and resid 7 and name HB3 )) ( segid " " and resid 7 and name HD2%) 6.000 4.500 0.000 peak 421 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.324 ppm2 0.709 CV 1 ASSI { 422} (( segid " " and resid 7 and name HB2 )) ( segid " " and resid 7 and name HD2%) 2.600 0.900 0.900 peak 422 spectrum 1 weight 0.10000E+01 volume 0.51725E-02 ppm1 1.232 ppm2 0.709 CV 1 ASSI { 423} (( segid " " and resid 7 and name HB3 )) (( segid " " and resid 7 and name HB2 )) 6.000 4.500 0.000 peak 423 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.323 ppm2 1.232 CV 1 ASSI { 424} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HG )) 6.000 4.500 0.000 peak 424 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.479 ppm2 1.377 CV 1 ASSI { 425} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HB3 )) 2.900 1.000 1.000 peak 425 spectrum 1 weight 0.10000E+01 volume 0.31053E-02 ppm1 4.474 ppm2 1.317 CV 1 ASSI { 426} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HB2 )) 2.700 0.900 0.900 peak 426 spectrum 1 weight 0.10000E+01 volume 0.41577E-02 ppm1 4.474 ppm2 1.232 CV 1 ASSI { 427} (( segid " " and resid 7 and name HA )) ( segid " " and resid 7 and name HD2%) 2.200 2.200 3.800 peak 427 spectrum 1 weight 0.10000E+01 volume 0.13724E-01 ppm1 4.477 ppm2 0.712 CV 1 ASSI { 428} (( segid " " and resid 7 and name HA )) ( segid " " and resid 7 and name HD1%) 3.400 1.400 1.400 peak 428 spectrum 1 weight 0.10000E+01 volume 0.11720E-02 ppm1 4.474 ppm2 0.636 CV 1 ASSI { 429} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HN )) 2.500 0.800 0.800 peak 429 spectrum 1 weight 0.10000E+01 volume 0.70173E-02 ppm1 4.087 ppm2 7.205 CV 1 ASSI { 430} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HN )) 6.000 4.500 0.000 peak 430 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.894 ppm2 7.206 CV 1 OR { 430} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 28 and name HN )) ASSI { 431} (( segid " " and resid 28 and name HD3 )) (( segid " " and resid 28 and name HN )) 6.000 4.500 0.000 peak 431 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.694 ppm2 7.206 CV 1 ASSI { 433} (( segid " " and resid 28 and name HG2 )) (( segid " " and resid 28 and name HN )) 6.000 4.500 0.000 peak 433 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.507 ppm2 7.204 CV 1 OR { 433} (( segid " " and resid 28 and name HG3 )) (( segid " " and resid 28 and name HN )) ASSI { 434} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HG3 )) 6.000 4.500 0.000 peak 434 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.893 ppm2 1.504 CV 1 OR { 434} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 28 and name HG2 )) OR { 434} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 28 and name HG3 )) ASSI { 438} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HD3 )) 6.000 4.500 0.000 peak 438 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.893 ppm2 1.688 CV 1 OR { 438} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HD2 )) OR { 438} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 28 and name HD3 )) ASSI { 440} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HB3 )) 2.100 0.500 0.500 peak 440 spectrum 1 weight 0.10000E+01 volume 0.20232E-01 ppm1 4.092 ppm2 1.888 CV 1 OR { 440} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HB2 )) ASSI { 441} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HD3 )) 2.500 0.800 0.800 peak 441 spectrum 1 weight 0.10000E+01 volume 0.69507E-02 ppm1 4.085 ppm2 1.691 CV 1 ASSI { 443} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HG2 )) 2.600 0.900 0.900 peak 443 spectrum 1 weight 0.10000E+01 volume 0.51760E-02 ppm1 4.087 ppm2 1.502 CV 1 OR { 443} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HG3 )) ASSI { 454} (( segid " " and resid 29 and name HE3 )) (( segid " " and resid 29 and name HN )) 6.000 4.500 0.000 peak 454 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.932 ppm2 7.162 CV 1 OR { 454} (( segid " " and resid 29 and name HE2 )) (( segid " " and resid 29 and name HN )) ASSI { 455} (( segid " " and resid 29 and name HD3 )) (( segid " " and resid 29 and name HG3 )) 6.000 4.500 0.000 peak 455 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.876 ppm2 1.364 CV 1 OR { 455} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 29 and name HG3 )) ASSI { 456} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 29 and name HG2 )) 6.000 4.500 0.000 peak 456 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.874 ppm2 1.273 CV 1 OR { 456} (( segid " " and resid 29 and name HD3 )) (( segid " " and resid 29 and name HG2 )) ASSI { 457} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 29 and name HG3 )) 6.000 4.500 0.000 peak 457 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.615 ppm2 1.360 CV 1 OR { 457} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 29 and name HG3 )) ASSI { 458} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 29 and name HG2 )) 6.000 4.500 0.000 peak 458 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.611 ppm2 1.270 CV 1 OR { 458} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 29 and name HG2 )) ASSI { 459} (( segid " " and resid 29 and name HG3 )) (( segid " " and resid 29 and name HG2 )) 6.000 4.500 0.000 peak 459 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.369 ppm2 1.273 CV 1 ASSI { 460} (( segid " " and resid 29 and name HE2 )) (( segid " " and resid 29 and name HD3 )) 6.000 4.500 0.000 peak 460 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.935 ppm2 1.872 CV 1 OR { 460} (( segid " " and resid 29 and name HE3 )) (( segid " " and resid 29 and name HD2 )) OR { 460} (( segid " " and resid 29 and name HE3 )) (( segid " " and resid 29 and name HD3 )) ASSI { 461} (( segid " " and resid 29 and name HE3 )) (( segid " " and resid 29 and name HB2 )) 6.000 4.500 0.000 peak 461 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.935 ppm2 1.604 CV 1 OR { 461} (( segid " " and resid 29 and name HE2 )) (( segid " " and resid 29 and name HB2 )) OR { 461} (( segid " " and resid 29 and name HE2 )) (( segid " " and resid 29 and name HB3 )) OR { 461} (( segid " " and resid 29 and name HE3 )) (( segid " " and resid 29 and name HB3 )) ASSI { 462} (( segid " " and resid 29 and name HE2 )) (( segid " " and resid 29 and name HG3 )) 6.000 4.500 0.000 peak 462 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.935 ppm2 1.361 CV 1 OR { 462} (( segid " " and resid 29 and name HE3 )) (( segid " " and resid 29 and name HG3 )) ASSI { 463} (( segid " " and resid 29 and name HE3 )) (( segid " " and resid 29 and name HG2 )) 6.000 4.500 0.000 peak 463 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.935 ppm2 1.274 CV 1 OR { 463} (( segid " " and resid 29 and name HE2 )) (( segid " " and resid 29 and name HG2 )) ASSI { 464} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HE3 )) 6.000 4.500 0.000 peak 464 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.399 ppm2 2.926 CV 1 OR { 464} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HE2 )) ASSI { 465} (( segid " " and resid 26 and name HD2 )) (( segid " " and resid 26 and name HE1 )) 3.400 1.500 1.500 peak 465 spectrum 1 weight 0.10000E+01 volume 0.10658E-02 ppm1 7.163 ppm2 7.992 CV 1 ASSI { 467} (( segid " " and resid 32 and name HD1 )) (( segid " " and resid 32 and name HE1 )) 2.300 0.600 0.600 peak 467 spectrum 1 weight 0.10000E+01 volume 0.12825E-01 ppm1 7.063 ppm2 10.014 CV 1 ASSI { 470} (( segid " " and resid 32 and name HZ2 )) (( segid " " and resid 32 and name HE3 )) 6.000 4.500 0.000 peak 470 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.490 ppm2 7.600 CV 1 ASSI { 471} (( segid " " and resid 32 and name HH2 )) (( segid " " and resid 32 and name HE3 )) 6.000 4.500 0.000 peak 471 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.239 ppm2 7.603 CV 1 ASSI { 472} (( segid " " and resid 32 and name HZ3 )) (( segid " " and resid 32 and name HE3 )) 2.400 0.700 0.700 peak 472 spectrum 1 weight 0.10000E+01 volume 0.96169E-02 ppm1 7.155 ppm2 7.605 CV 1 ASSI { 473} (( segid " " and resid 32 and name HZ3 )) (( segid " " and resid 32 and name HZ2 )) 6.000 4.500 0.000 peak 473 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.150 ppm2 7.481 CV 1 ASSI { 474} (( segid " " and resid 32 and name HH2 )) (( segid " " and resid 32 and name HZ2 )) 6.000 4.500 0.000 peak 474 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.224 ppm2 7.489 CV 1 ASSI { 475} (( segid " " and resid 32 and name HZ3 )) (( segid " " and resid 32 and name HH2 )) 6.000 4.500 0.000 peak 475 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.153 ppm2 7.215 CV 1 ASSI { 478} ( segid " " and resid 16 and name HE% ) ( segid " " and resid 16 and name HD% ) 2.200 0.600 0.600 peak 478 spectrum 1 weight 0.10000E+01 volume 0.14992E-01 ppm1 6.740 ppm2 6.973 CV 1 ASSI { 479} ( segid " " and resid 8 and name HE% ) ( segid " " and resid 8 and name HD% ) 2.000 0.500 0.500 peak 479 spectrum 1 weight 0.10000E+01 volume 0.25763E-01 ppm1 6.790 ppm2 6.950 CV 1 ASSI { 480} ( segid " " and resid 12 and name HD% ) ( segid " " and resid 12 and name HE% ) 6.000 4.500 0.000 peak 480 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.075 ppm2 7.210 CV 1 ASSI { 482} (( segid " " and resid 4 and name HN )) (( segid " " and resid 3 and name HN )) 6.000 4.500 0.000 peak 482 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 8.300 ppm2 8.544 CV 1 ASSI { 483} (( segid " " and resid 3 and name HA )) (( segid " " and resid 4 and name HN )) 6.000 4.500 0.000 peak 483 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.373 ppm2 8.293 CV 1 ASSI { 484} (( segid " " and resid 3 and name HG3 )) (( segid " " and resid 4 and name HN )) 6.000 4.500 0.000 peak 484 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.850 ppm2 8.293 CV 1 ASSI { 485} (( segid " " and resid 3 and name HG2 )) (( segid " " and resid 4 and name HN )) 6.000 4.500 0.000 peak 485 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.756 ppm2 8.293 CV 1 ASSI { 486} (( segid " " and resid 3 and name HB2 )) (( segid " " and resid 4 and name HN )) 6.000 4.500 0.000 peak 486 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.641 ppm2 8.293 CV 1 OR { 486} (( segid " " and resid 3 and name HB3 )) (( segid " " and resid 4 and name HN )) ASSI { 487} (( segid " " and resid 4 and name HA )) (( segid " " and resid 5 and name HD2 )) 2.500 0.800 0.800 peak 487 spectrum 1 weight 0.10000E+01 volume 0.66922E-02 ppm1 4.596 ppm2 3.623 CV 1 ASSI { 488} (( segid " " and resid 4 and name HA )) (( segid " " and resid 5 and name HD3 )) 2.400 0.700 0.700 peak 488 spectrum 1 weight 0.10000E+01 volume 0.96311E-02 ppm1 4.596 ppm2 3.819 CV 1 ASSI { 489} (( segid " " and resid 5 and name HD2 )) ( segid " " and resid 4 and name HD2%) 3.100 1.200 1.200 peak 489 spectrum 1 weight 0.10000E+01 volume 0.19581E-02 ppm1 3.630 ppm2 0.897 CV 1 OR { 489} (( segid " " and resid 5 and name HD2 )) ( segid " " and resid 4 and name HD1%) ASSI { 491} (( segid " " and resid 5 and name HD3 )) (( segid " " and resid 4 and name HB2 )) 6.000 4.500 0.000 peak 491 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.829 ppm2 1.548 CV 1 ASSI { 492} (( segid " " and resid 5 and name HD3 )) (( segid " " and resid 4 and name HG )) 6.000 4.500 0.000 peak 492 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.829 ppm2 1.537 CV 1 ASSI { 493} (( segid " " and resid 5 and name HD2 )) (( segid " " and resid 4 and name HG )) 6.000 4.500 0.000 peak 493 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.628 ppm2 1.537 CV 1 ASSI { 494} (( segid " " and resid 5 and name HD2 )) (( segid " " and resid 4 and name HB2 )) 6.000 4.500 0.000 peak 494 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.628 ppm2 1.548 CV 1 ASSI { 495} (( segid " " and resid 5 and name HD3 )) ( segid " " and resid 4 and name HD2%) 6.000 4.500 0.000 peak 495 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.830 ppm2 0.902 CV 1 OR { 495} (( segid " " and resid 5 and name HD3 )) ( segid " " and resid 4 and name HD1%) ASSI { 496} (( segid " " and resid 5 and name HA )) (( segid " " and resid 6 and name HN )) 6.000 4.500 0.000 peak 496 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.383 ppm2 8.261 CV 1 ASSI { 497} (( segid " " and resid 5 and name HD3 )) (( segid " " and resid 6 and name HN )) 6.000 4.500 0.000 peak 497 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.825 ppm2 8.261 CV 1 ASSI { 498} (( segid " " and resid 5 and name HD2 )) (( segid " " and resid 6 and name HN )) 6.000 4.500 0.000 peak 498 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.633 ppm2 8.259 CV 1 ASSI { 499} (( segid " " and resid 5 and name HB3 )) (( segid " " and resid 6 and name HN )) 2.700 0.900 0.900 peak 499 spectrum 1 weight 0.10000E+01 volume 0.40649E-02 ppm1 2.260 ppm2 8.261 CV 1 ASSI { 500} (( segid " " and resid 5 and name HG2 )) (( segid " " and resid 6 and name HN )) 3.800 1.800 1.800 peak 500 spectrum 1 weight 0.10000E+01 volume 0.60619E-03 ppm1 1.989 ppm2 8.259 CV 1 ASSI { 501} (( segid " " and resid 5 and name HB2 )) (( segid " " and resid 6 and name HN )) 3.100 1.200 1.200 peak 501 spectrum 1 weight 0.10000E+01 volume 0.20346E-02 ppm1 1.804 ppm2 8.263 CV 1 ASSI { 502} (( segid " " and resid 6 and name HA )) (( segid " " and resid 7 and name HN )) 1.900 0.500 0.500 peak 502 spectrum 1 weight 0.10000E+01 volume 0.32540E-01 ppm1 4.110 ppm2 7.625 CV 1 ASSI { 505} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 7 and name HN )) 6.000 4.500 0.000 peak 505 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.182 ppm2 7.625 CV 1 ASSI { 506} (( segid " " and resid 7 and name HN )) (( segid " " and resid 6 and name HN )) 2.700 2.700 3.300 peak 506 spectrum 1 weight 0.10000E+01 volume 0.46095E-02 ppm1 7.631 ppm2 8.261 CV 1 ASSI { 507} ( segid " " and resid 7 and name HD1%) (( segid " " and resid 8 and name HN )) 3.600 1.600 1.600 peak 507 spectrum 1 weight 0.10000E+01 volume 0.79315E-03 ppm1 0.635 ppm2 8.558 CV 1 ASSI { 508} ( segid " " and resid 7 and name HD2%) (( segid " " and resid 8 and name HN )) 3.000 1.100 1.100 peak 508 spectrum 1 weight 0.10000E+01 volume 0.23398E-02 ppm1 0.711 ppm2 8.557 CV 1 ASSI { 509} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 8 and name HN )) 2.700 0.900 0.900 peak 509 spectrum 1 weight 0.10000E+01 volume 0.47115E-02 ppm1 1.228 ppm2 8.557 CV 1 ASSI { 510} (( segid " " and resid 7 and name HB3 )) (( segid " " and resid 8 and name HN )) 3.400 3.400 2.600 peak 510 spectrum 1 weight 0.10000E+01 volume 0.10516E-02 ppm1 1.324 ppm2 8.558 CV 1 ASSI { 511} (( segid " " and resid 7 and name HG )) (( segid " " and resid 8 and name HN )) 3.600 1.600 1.600 peak 511 spectrum 1 weight 0.10000E+01 volume 0.81652E-03 ppm1 1.392 ppm2 8.558 CV 1 ASSI { 512} (( segid " " and resid 7 and name HA )) (( segid " " and resid 8 and name HN )) 2.300 0.700 0.700 peak 512 spectrum 1 weight 0.10000E+01 volume 0.12032E-01 ppm1 4.477 ppm2 8.563 CV 1 ASSI { 513} (( segid " " and resid 7 and name HN )) (( segid " " and resid 8 and name HN )) 2.800 2.800 3.200 peak 513 spectrum 1 weight 0.10000E+01 volume 0.32123E-02 ppm1 7.634 ppm2 8.560 CV 1 ASSI { 514} (( segid " " and resid 8 and name HB2 )) ( segid " " and resid 8 and name HD% ) 2.300 0.700 0.700 peak 514 spectrum 1 weight 0.10000E+01 volume 0.11359E-01 ppm1 2.715 ppm2 6.947 CV 1 ASSI { 515} (( segid " " and resid 8 and name HB2 )) ( segid " " and resid 8 and name HE% ) 2.900 2.900 3.100 peak 515 spectrum 1 weight 0.10000E+01 volume 0.27519E-02 ppm1 2.715 ppm2 6.782 CV 1 ASSI { 516} (( segid " " and resid 8 and name HB3 )) ( segid " " and resid 8 and name HE% ) 3.000 3.000 3.000 peak 516 spectrum 1 weight 0.10000E+01 volume 0.21805E-02 ppm1 2.827 ppm2 6.782 CV 1 ASSI { 517} (( segid " " and resid 8 and name HB3 )) ( segid " " and resid 8 and name HD% ) 6.000 4.500 0.000 peak 517 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.829 ppm2 6.953 CV 1 ASSI { 518} (( segid " " and resid 8 and name HA )) ( segid " " and resid 8 and name HD% ) 6.000 4.500 0.000 peak 518 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.550 ppm2 6.952 CV 1 ASSI { 519} (( segid " " and resid 8 and name HA )) ( segid " " and resid 8 and name HE% ) 2.200 2.200 3.800 peak 519 spectrum 1 weight 0.10000E+01 volume 0.14369E-01 ppm1 4.552 ppm2 6.783 CV 1 ASSI { 520} ( segid " " and resid 8 and name HE% ) (( segid " " and resid 8 and name HN )) 6.000 4.500 0.000 peak 520 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 6.787 ppm2 8.563 CV 1 ASSI { 521} ( segid " " and resid 8 and name HD% ) (( segid " " and resid 9 and name HN )) 2.800 2.800 3.200 peak 521 spectrum 1 weight 0.10000E+01 volume 0.39318E-02 ppm1 6.964 ppm2 8.313 CV 1 ASSI { 522} ( segid " " and resid 8 and name HD% ) (( segid " " and resid 8 and name HN )) 2.400 0.700 0.700 peak 522 spectrum 1 weight 0.10000E+01 volume 0.89725E-02 ppm1 6.964 ppm2 8.561 CV 1 ASSI { 523} (( segid " " and resid 8 and name HA )) (( segid " " and resid 9 and name HN )) 2.400 0.700 0.700 peak 523 spectrum 1 weight 0.10000E+01 volume 0.88521E-02 ppm1 4.549 ppm2 8.314 CV 1 ASSI { 524} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 9 and name HN )) 2.900 2.900 3.100 peak 524 spectrum 1 weight 0.10000E+01 volume 0.28022E-02 ppm1 2.827 ppm2 8.314 CV 1 ASSI { 525} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 9 and name HN )) 3.400 1.400 1.400 peak 525 spectrum 1 weight 0.10000E+01 volume 0.11890E-02 ppm1 2.712 ppm2 8.314 CV 1 ASSI { 526} (( segid " " and resid 9 and name HA )) (( segid " " and resid 10 and name HN )) 2.000 0.500 0.500 peak 526 spectrum 1 weight 0.10000E+01 volume 0.29361E-01 ppm1 4.029 ppm2 8.511 CV 1 ASSI { 527} (( segid " " and resid 9 and name HB3 )) (( segid " " and resid 10 and name HN )) 6.000 4.500 0.000 peak 527 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.559 ppm2 8.512 CV 1 ASSI { 529} (( segid " " and resid 9 and name HB2 )) (( segid " " and resid 10 and name HN )) 3.200 1.300 1.300 peak 529 spectrum 1 weight 0.10000E+01 volume 0.16840E-02 ppm1 1.097 ppm2 8.508 CV 1 ASSI { 530} (( segid " " and resid 9 and name HG )) (( segid " " and resid 10 and name HN )) 2.800 1.000 1.000 peak 530 spectrum 1 weight 0.10000E+01 volume 0.35394E-02 ppm1 0.884 ppm2 8.508 CV 1 ASSI { 531} ( segid " " and resid 9 and name HD2%) (( segid " " and resid 10 and name HN )) 3.500 1.500 1.500 peak 531 spectrum 1 weight 0.10000E+01 volume 0.94753E-03 ppm1 0.624 ppm2 8.508 CV 1 ASSI { 532} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 11 and name HN )) 6.000 4.500 0.000 peak 532 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.434 ppm2 8.406 CV 1 ASSI { 533} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 11 and name HN )) 6.000 4.500 0.000 peak 533 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.314 ppm2 8.404 CV 1 ASSI { 534} (( segid " " and resid 10 and name HA )) (( segid " " and resid 11 and name HN )) 2.800 1.000 1.000 peak 534 spectrum 1 weight 0.10000E+01 volume 0.32434E-02 ppm1 4.546 ppm2 8.404 CV 1 ASSI { 535} (( segid " " and resid 9 and name HN )) (( segid " " and resid 10 and name HN )) 3.900 1.900 1.900 peak 535 spectrum 1 weight 0.10000E+01 volume 0.52405E-03 ppm1 8.321 ppm2 8.510 CV 1 ASSI { 536} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HG2 )) 2.500 0.800 0.800 peak 536 spectrum 1 weight 0.10000E+01 volume 0.73083E-02 ppm1 3.909 ppm2 1.841 CV 1 ASSI { 537} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HB3 )) 3.100 1.200 1.200 peak 537 spectrum 1 weight 0.10000E+01 volume 0.18568E-02 ppm1 3.909 ppm2 1.772 CV 1 ASSI { 538} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HB2 )) 2.700 0.900 0.900 peak 538 spectrum 1 weight 0.10000E+01 volume 0.46760E-02 ppm1 3.909 ppm2 1.676 CV 1 ASSI { 539} (( segid " " and resid 11 and name HG3 )) (( segid " " and resid 11 and name HG2 )) 6.000 4.500 0.000 peak 539 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.915 ppm2 1.840 CV 1 ASSI { 540} (( segid " " and resid 11 and name HG3 )) (( segid " " and resid 11 and name HB3 )) 6.000 4.500 0.000 peak 540 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.915 ppm2 1.770 CV 1 ASSI { 541} (( segid " " and resid 11 and name HG3 )) (( segid " " and resid 11 and name HB2 )) 6.000 4.500 0.000 peak 541 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.915 ppm2 1.674 CV 1 ASSI { 542} (( segid " " and resid 11 and name HG2 )) (( segid " " and resid 11 and name HB3 )) 6.000 4.500 0.000 peak 542 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.847 ppm2 1.770 CV 1 ASSI { 543} (( segid " " and resid 11 and name HG2 )) (( segid " " and resid 11 and name HB2 )) 6.000 4.500 0.000 peak 543 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.847 ppm2 1.674 CV 1 ASSI { 544} (( segid " " and resid 11 and name HN )) (( segid " " and resid 10 and name HN )) 3.000 1.100 1.100 peak 544 spectrum 1 weight 0.10000E+01 volume 0.22732E-02 ppm1 8.414 ppm2 8.511 CV 1 ASSI { 545} (( segid " " and resid 11 and name HA )) (( segid " " and resid 12 and name HN )) 2.900 1.000 1.000 peak 545 spectrum 1 weight 0.10000E+01 volume 0.31464E-02 ppm1 3.906 ppm2 9.023 CV 1 ASSI { 546} (( segid " " and resid 11 and name HG3 )) (( segid " " and resid 12 and name HN )) 6.000 4.500 0.000 peak 546 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.913 ppm2 9.023 CV 1 ASSI { 547} (( segid " " and resid 11 and name HG2 )) (( segid " " and resid 12 and name HN )) 6.000 4.500 0.000 peak 547 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.847 ppm2 9.023 CV 1 ASSI { 548} (( segid " " and resid 11 and name HB3 )) (( segid " " and resid 12 and name HN )) 6.000 4.500 0.000 peak 548 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.779 ppm2 9.023 CV 1 ASSI { 549} (( segid " " and resid 11 and name HB2 )) (( segid " " and resid 12 and name HN )) 3.500 1.500 1.500 peak 549 spectrum 1 weight 0.10000E+01 volume 0.91141E-03 ppm1 1.684 ppm2 9.024 CV 1 ASSI { 550} (( segid " " and resid 11 and name HN )) (( segid " " and resid 12 and name HN )) 2.400 0.700 0.700 peak 550 spectrum 1 weight 0.10000E+01 volume 0.83706E-02 ppm1 8.410 ppm2 9.023 CV 1 ASSI { 551} (( segid " " and resid 12 and name HA )) ( segid " " and resid 12 and name HE% ) 6.000 4.500 0.000 peak 551 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.546 ppm2 7.210 CV 1 ASSI { 552} (( segid " " and resid 12 and name HA )) ( segid " " and resid 12 and name HD% ) 2.600 0.800 0.800 peak 552 spectrum 1 weight 0.10000E+01 volume 0.59153E-02 ppm1 4.546 ppm2 7.068 CV 1 ASSI { 553} (( segid " " and resid 12 and name HB2 )) ( segid " " and resid 12 and name HD% ) 6.000 4.500 0.000 peak 553 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.045 ppm2 7.067 CV 1 ASSI { 554} (( segid " " and resid 12 and name HB2 )) ( segid " " and resid 12 and name HE% ) 6.000 4.500 0.000 peak 554 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.045 ppm2 7.210 CV 1 ASSI { 555} (( segid " " and resid 12 and name HB3 )) ( segid " " and resid 12 and name HE% ) 4.400 2.400 1.600 peak 555 spectrum 1 weight 0.10000E+01 volume 0.24219E-03 ppm1 3.480 ppm2 7.210 CV 1 ASSI { 556} (( segid " " and resid 12 and name HB3 )) ( segid " " and resid 12 and name HD% ) 2.200 0.600 0.600 peak 556 spectrum 1 weight 0.10000E+01 volume 0.14036E-01 ppm1 3.488 ppm2 7.069 CV 1 ASSI { 557} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 13 and name HN )) 2.500 0.800 0.800 peak 557 spectrum 1 weight 0.10000E+01 volume 0.65938E-02 ppm1 3.043 ppm2 8.194 CV 1 ASSI { 558} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 13 and name HN )) 2.400 2.400 3.600 peak 558 spectrum 1 weight 0.10000E+01 volume 0.80448E-02 ppm1 3.489 ppm2 8.195 CV 1 ASSI { 559} (( segid " " and resid 12 and name HA )) (( segid " " and resid 13 and name HN )) 2.700 0.900 0.900 peak 559 spectrum 1 weight 0.10000E+01 volume 0.39750E-02 ppm1 4.547 ppm2 8.196 CV 1 ASSI { 560} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HN )) 2.200 0.600 0.600 peak 560 spectrum 1 weight 0.10000E+01 volume 0.13696E-01 ppm1 8.201 ppm2 9.025 CV 1 ASSI { 561} (( segid " " and resid 14 and name HN )) (( segid " " and resid 13 and name HN )) 2.500 0.800 0.800 peak 561 spectrum 1 weight 0.10000E+01 volume 0.73933E-02 ppm1 8.064 ppm2 8.196 CV 1 ASSI { 562} (( segid " " and resid 13 and name HA )) (( segid " " and resid 14 and name HN )) 3.100 1.200 1.200 peak 562 spectrum 1 weight 0.10000E+01 volume 0.20969E-02 ppm1 4.872 ppm2 8.066 CV 1 ASSI { 563} (( segid " " and resid 13 and name HB3 )) (( segid " " and resid 14 and name HN )) 6.000 4.500 0.000 peak 563 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.212 ppm2 8.061 CV 1 ASSI { 564} (( segid " " and resid 13 and name HB2 )) (( segid " " and resid 14 and name HN )) 3.200 1.300 1.300 peak 564 spectrum 1 weight 0.10000E+01 volume 0.15622E-02 ppm1 2.671 ppm2 8.061 CV 1 ASSI { 565} (( segid " " and resid 16 and name HA )) ( segid " " and resid 16 and name HD% ) 6.000 4.500 0.000 peak 565 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.848 ppm2 6.969 CV 1 ASSI { 566} (( segid " " and resid 16 and name HA )) ( segid " " and resid 16 and name HE% ) 6.000 4.500 0.000 peak 566 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.845 ppm2 6.736 CV 1 ASSI { 567} (( segid " " and resid 16 and name HB3 )) ( segid " " and resid 16 and name HD% ) 6.000 4.500 0.000 peak 567 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.853 ppm2 6.967 CV 1 ASSI { 569} (( segid " " and resid 16 and name HB2 )) ( segid " " and resid 16 and name HE% ) 6.000 4.500 0.000 peak 569 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.798 ppm2 6.736 CV 1 ASSI { 570} (( segid " " and resid 16 and name HB3 )) ( segid " " and resid 16 and name HE% ) 6.000 4.500 0.000 peak 570 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.856 ppm2 6.734 CV 1 ASSI { 571} (( segid " " and resid 16 and name HB2 )) ( segid " " and resid 16 and name HD% ) 6.000 4.500 0.000 peak 571 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.795 ppm2 6.965 CV 1 ASSI { 572} ( segid " " and resid 16 and name HE% ) (( segid " " and resid 16 and name HN )) 3.800 1.800 1.800 peak 572 spectrum 1 weight 0.10000E+01 volume 0.60194E-03 ppm1 6.738 ppm2 8.420 CV 1 ASSI { 573} ( segid " " and resid 16 and name HD% ) (( segid " " and resid 16 and name HN )) 2.400 0.700 0.700 peak 573 spectrum 1 weight 0.10000E+01 volume 0.97515E-02 ppm1 6.980 ppm2 8.420 CV 1 ASSI { 574} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 17 and name HN )) 3.200 1.300 1.300 peak 574 spectrum 1 weight 0.10000E+01 volume 0.15955E-02 ppm1 2.795 ppm2 9.203 CV 1 ASSI { 575} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 17 and name HN )) 3.000 1.100 1.100 peak 575 spectrum 1 weight 0.10000E+01 volume 0.25154E-02 ppm1 2.850 ppm2 9.203 CV 1 ASSI { 576} (( segid " " and resid 16 and name HA )) (( segid " " and resid 17 and name HN )) 2.500 0.800 0.800 peak 576 spectrum 1 weight 0.10000E+01 volume 0.72162E-02 ppm1 4.845 ppm2 9.199 CV 1 ASSI { 577} ( segid " " and resid 16 and name HD% ) (( segid " " and resid 17 and name HN )) 2.800 1.000 1.000 peak 577 spectrum 1 weight 0.10000E+01 volume 0.35118E-02 ppm1 6.975 ppm2 9.203 CV 1 ASSI { 578} (( segid " " and resid 16 and name HN )) (( segid " " and resid 17 and name HN )) 3.800 1.800 1.800 peak 578 spectrum 1 weight 0.10000E+01 volume 0.54671E-03 ppm1 8.422 ppm2 9.201 CV 1 ASSI { 579} (( segid " " and resid 17 and name HA )) (( segid " " and resid 18 and name HN )) 2.000 0.500 0.500 peak 579 spectrum 1 weight 0.10000E+01 volume 0.26429E-01 ppm1 5.106 ppm2 8.626 CV 1 ASSI { 580} (( segid " " and resid 17 and name HG3 )) (( segid " " and resid 18 and name HN )) 3.600 1.600 1.600 peak 580 spectrum 1 weight 0.10000E+01 volume 0.77261E-03 ppm1 2.596 ppm2 8.626 CV 1 ASSI { 581} (( segid " " and resid 17 and name HG2 )) (( segid " " and resid 18 and name HN )) 6.000 4.500 0.000 peak 581 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.192 ppm2 8.626 CV 1 ASSI { 582} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 18 and name HN )) 3.100 1.200 1.200 peak 582 spectrum 1 weight 0.10000E+01 volume 0.19071E-02 ppm1 2.038 ppm2 8.626 CV 1 ASSI { 583} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 18 and name HN )) 6.000 4.500 0.000 peak 583 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.905 ppm2 8.626 CV 1 ASSI { 584} (( segid " " and resid 18 and name HN )) (( segid " " and resid 17 and name HN )) 4.000 2.000 2.000 peak 584 spectrum 1 weight 0.10000E+01 volume 0.43411E-03 ppm1 8.633 ppm2 9.204 CV 1 ASSI { 585} (( segid " " and resid 18 and name HD2 )) (( segid " " and resid 18 and name HG2 )) 6.000 4.500 0.000 peak 585 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.707 ppm2 1.494 CV 1 OR { 585} (( segid " " and resid 18 and name HD3 )) (( segid " " and resid 18 and name HG2 )) ASSI { 586} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HG2 )) 6.000 4.500 0.000 peak 586 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.861 ppm2 1.494 CV 1 ASSI { 587} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 18 and name HG2 )) 6.000 4.500 0.000 peak 587 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.949 ppm2 1.494 CV 1 ASSI { 588} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 18 and name HG3 )) 6.000 4.500 0.000 peak 588 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.949 ppm2 1.557 CV 1 ASSI { 589} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 18 and name HD3 )) 6.000 4.500 0.000 peak 589 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.949 ppm2 1.701 CV 1 OR { 589} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 18 and name HD2 )) ASSI { 590} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 18 and name HB2 )) 6.000 4.500 0.000 peak 590 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.949 ppm2 1.854 CV 1 ASSI { 591} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HG3 )) 6.000 4.500 0.000 peak 591 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.861 ppm2 1.556 CV 1 ASSI { 592} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HD3 )) 6.000 4.500 0.000 peak 592 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.861 ppm2 1.701 CV 1 OR { 592} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HD2 )) ASSI { 593} (( segid " " and resid 18 and name HD3 )) (( segid " " and resid 18 and name HG3 )) 6.000 4.500 0.000 peak 593 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.707 ppm2 1.557 CV 1 OR { 593} (( segid " " and resid 18 and name HD2 )) (( segid " " and resid 18 and name HG3 )) ASSI { 595} (( segid " " and resid 18 and name HA )) (( segid " " and resid 19 and name HN )) 2.800 1.000 1.000 peak 595 spectrum 1 weight 0.10000E+01 volume 0.33496E-02 ppm1 4.298 ppm2 7.242 CV 1 ASSI { 596} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 19 and name HN )) 6.000 4.500 0.000 peak 596 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.948 ppm2 7.243 CV 1 ASSI { 597} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 19 and name HN )) 6.000 4.500 0.000 peak 597 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.860 ppm2 7.243 CV 1 ASSI { 598} (( segid " " and resid 18 and name HD3 )) (( segid " " and resid 19 and name HN )) 6.000 4.500 0.000 peak 598 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.699 ppm2 7.242 CV 1 OR { 598} (( segid " " and resid 18 and name HD2 )) (( segid " " and resid 19 and name HN )) ASSI { 599} (( segid " " and resid 18 and name HG3 )) (( segid " " and resid 19 and name HN )) 6.000 4.500 0.000 peak 599 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.561 ppm2 7.242 CV 1 ASSI { 600} (( segid " " and resid 18 and name HG2 )) (( segid " " and resid 19 and name HN )) 6.000 4.500 0.000 peak 600 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.499 ppm2 7.243 CV 1 ASSI { 601} (( segid " " and resid 19 and name HN )) (( segid " " and resid 18 and name HN )) 2.500 0.800 0.800 peak 601 spectrum 1 weight 0.10000E+01 volume 0.63742E-02 ppm1 7.247 ppm2 8.625 CV 1 ASSI { 602} (( segid " " and resid 19 and name HA )) (( segid " " and resid 20 and name HN )) 6.000 4.500 0.000 peak 602 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.556 ppm2 8.519 CV 1 ASSI { 603} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 20 and name HN )) 2.300 2.300 3.700 peak 603 spectrum 1 weight 0.10000E+01 volume 0.12960E-01 ppm1 4.180 ppm2 8.518 CV 1 ASSI { 604} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 20 and name HN )) 2.500 0.800 0.800 peak 604 spectrum 1 weight 0.10000E+01 volume 0.65484E-02 ppm1 3.844 ppm2 8.519 CV 1 ASSI { 605} (( segid " " and resid 19 and name HN )) (( segid " " and resid 20 and name HN )) 3.900 1.900 1.900 peak 605 spectrum 1 weight 0.10000E+01 volume 0.50563E-03 ppm1 7.248 ppm2 8.519 CV 1 ASSI { 606} (( segid " " and resid 20 and name HA )) (( segid " " and resid 23 and name HN )) 6.000 4.500 0.000 peak 606 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.357 ppm2 8.000 CV 1 ASSI { 607} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 21 and name HN )) 6.000 4.500 0.000 peak 607 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.403 ppm2 7.993 CV 1 OR { 607} (( segid " " and resid 20 and name HG2 )) (( segid " " and resid 21 and name HN )) ASSI { 608} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 23 and name HN )) 6.000 4.500 0.000 peak 608 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.544 ppm2 8.003 CV 1 ASSI { 609} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 21 and name HN )) 6.000 4.500 0.000 peak 609 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.657 ppm2 7.993 CV 1 ASSI { 610} (( segid " " and resid 23 and name HN )) (( segid " " and resid 20 and name HN )) 2.400 2.400 3.600 peak 610 spectrum 1 weight 0.10000E+01 volume 0.86184E-02 ppm1 8.005 ppm2 8.516 CV 1 ASSI { 611} (( segid " " and resid 20 and name HD2 )) (( segid " " and resid 21 and name HN )) 6.000 4.500 0.000 peak 611 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.147 ppm2 7.996 CV 1 OR { 611} (( segid " " and resid 20 and name HD3 )) (( segid " " and resid 21 and name HN )) ASSI { 612} (( segid " " and resid 22 and name HN )) (( segid " " and resid 23 and name HN )) 6.000 4.500 0.000 peak 612 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.574 ppm2 8.005 CV 1 ASSI { 613} (( segid " " and resid 23 and name HA )) (( segid " " and resid 22 and name HN )) 3.200 3.200 2.800 peak 613 spectrum 1 weight 0.10000E+01 volume 0.17209E-02 ppm1 4.176 ppm2 7.570 CV 1 ASSI { 615} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 22 and name HN )) 6.000 4.500 0.000 peak 615 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.349 ppm2 7.572 CV 1 ASSI { 617} (( segid " " and resid 22 and name HA )) (( segid " " and resid 23 and name HN )) 6.000 4.500 0.000 peak 617 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.797 ppm2 8.005 CV 1 ASSI { 619} (( segid " " and resid 22 and name HG13)) (( segid " " and resid 21 and name HN )) 6.000 4.500 0.000 peak 619 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.526 ppm2 7.995 CV 1 ASSI { 620} ( segid " " and resid 22 and name HG2%) (( segid " " and resid 23 and name HN )) 2.800 1.000 1.000 peak 620 spectrum 1 weight 0.10000E+01 volume 0.35352E-02 ppm1 1.069 ppm2 8.005 CV 1 ASSI { 621} ( segid " " and resid 22 and name HD1%) (( segid " " and resid 23 and name HN )) 3.600 1.600 1.600 peak 621 spectrum 1 weight 0.10000E+01 volume 0.83776E-03 ppm1 0.900 ppm2 8.004 CV 1 ASSI { 623} ( segid " " and resid 21 and name HG2%) (( segid " " and resid 24 and name HN )) 6.000 4.500 0.000 peak 623 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.226 ppm2 8.381 CV 1 ASSI { 624} (( segid " " and resid 21 and name HA )) (( segid " " and resid 24 and name HN )) 6.000 4.500 0.000 peak 624 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.985 ppm2 8.379 CV 1 ASSI { 625} (( segid " " and resid 21 and name HB )) (( segid " " and resid 24 and name HN )) 6.000 4.500 0.000 peak 625 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.027 ppm2 8.379 CV 1 ASSI { 626} (( segid " " and resid 23 and name HN )) (( segid " " and resid 24 and name HN )) 2.400 0.700 0.700 peak 626 spectrum 1 weight 0.10000E+01 volume 0.94682E-02 ppm1 8.011 ppm2 8.377 CV 1 ASSI { 627} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 25 and name HN )) 6.000 4.500 0.000 peak 627 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.143 ppm2 7.742 CV 1 ASSI { 628} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 25 and name HN )) 6.000 4.500 0.000 peak 628 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.257 ppm2 7.743 CV 1 ASSI { 629} (( segid " " and resid 24 and name HG2 )) (( segid " " and resid 25 and name HN )) 6.000 4.500 0.000 peak 629 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.377 ppm2 7.743 CV 1 ASSI { 630} (( segid " " and resid 24 and name HG3 )) (( segid " " and resid 25 and name HN )) 6.000 4.500 0.000 peak 630 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.539 ppm2 7.744 CV 1 ASSI { 631} (( segid " " and resid 24 and name HA )) (( segid " " and resid 25 and name HN )) 6.000 4.500 0.000 peak 631 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.013 ppm2 7.742 CV 1 ASSI { 632} (( segid " " and resid 25 and name HN )) (( segid " " and resid 24 and name HN )) 2.300 0.700 0.700 peak 632 spectrum 1 weight 0.10000E+01 volume 0.11019E-01 ppm1 7.742 ppm2 8.378 CV 1 ASSI { 633} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HG3 )) 6.000 4.500 0.000 peak 633 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.059 ppm2 2.572 CV 1 ASSI { 634} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HG2 )) 6.000 4.500 0.000 peak 634 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.059 ppm2 2.469 CV 1 ASSI { 635} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HB3 )) 6.000 4.500 0.000 peak 635 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.059 ppm2 2.215 CV 1 ASSI { 636} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HB2 )) 6.000 4.500 0.000 peak 636 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.059 ppm2 2.156 CV 1 ASSI { 637} (( segid " " and resid 25 and name HG3 )) (( segid " " and resid 25 and name HB3 )) 6.000 4.500 0.000 peak 637 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.580 ppm2 2.214 CV 1 ASSI { 638} (( segid " " and resid 25 and name HG3 )) (( segid " " and resid 25 and name HB2 )) 6.000 4.500 0.000 peak 638 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.580 ppm2 2.158 CV 1 ASSI { 639} (( segid " " and resid 25 and name HG2 )) (( segid " " and resid 25 and name HB2 )) 6.000 4.500 0.000 peak 639 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.476 ppm2 2.157 CV 1 ASSI { 640} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 25 and name HB2 )) 6.000 4.500 0.000 peak 640 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.222 ppm2 2.157 CV 1 ASSI { 641} (( segid " " and resid 25 and name HG2 )) (( segid " " and resid 25 and name HB3 )) 6.000 4.500 0.000 peak 641 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.476 ppm2 2.214 CV 1 ASSI { 642} (( segid " " and resid 25 and name HG3 )) (( segid " " and resid 25 and name HG2 )) 6.000 4.500 0.000 peak 642 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.578 ppm2 2.469 CV 1 ASSI { 643} (( segid " " and resid 25 and name HA )) (( segid " " and resid 26 and name HN )) 6.000 4.500 0.000 peak 643 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.063 ppm2 8.857 CV 1 ASSI { 644} (( segid " " and resid 25 and name HG3 )) (( segid " " and resid 26 and name HN )) 3.400 1.400 1.400 peak 644 spectrum 1 weight 0.10000E+01 volume 0.11154E-02 ppm1 2.582 ppm2 8.857 CV 1 ASSI { 645} (( segid " " and resid 25 and name HG2 )) (( segid " " and resid 26 and name HN )) 3.800 1.800 1.800 peak 645 spectrum 1 weight 0.10000E+01 volume 0.54954E-03 ppm1 2.476 ppm2 8.857 CV 1 ASSI { 646} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 26 and name HN )) 6.000 4.500 0.000 peak 646 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.222 ppm2 8.857 CV 1 ASSI { 647} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 26 and name HN )) 6.000 4.500 0.000 peak 647 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.165 ppm2 8.856 CV 1 ASSI { 648} (( segid " " and resid 25 and name HN )) (( segid " " and resid 26 and name HN )) 2.300 0.600 0.600 peak 648 spectrum 1 weight 0.10000E+01 volume 0.12570E-01 ppm1 7.747 ppm2 8.857 CV 1 ASSI { 649} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HD2 )) 6.000 4.500 0.000 peak 649 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.376 ppm2 7.165 CV 1 ASSI { 650} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HD2 )) 2.500 0.800 0.800 peak 650 spectrum 1 weight 0.10000E+01 volume 0.71242E-02 ppm1 3.715 ppm2 7.166 CV 1 ASSI { 651} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HD2 )) 6.000 4.500 0.000 peak 651 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.261 ppm2 7.167 CV 1 ASSI { 652} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HE1 )) 6.000 4.500 0.000 peak 652 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.261 ppm2 7.994 CV 1 ASSI { 653} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HE1 )) 6.000 4.500 0.000 peak 653 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.717 ppm2 7.994 CV 1 ASSI { 654} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HE1 )) 6.000 4.500 0.000 peak 654 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.375 ppm2 7.994 CV 1 ASSI { 655} (( segid " " and resid 26 and name HA )) (( segid " " and resid 27 and name HN )) 6.000 4.500 0.000 peak 655 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.270 ppm2 8.843 CV 1 ASSI { 656} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 27 and name HN )) 6.000 4.500 0.000 peak 656 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.711 ppm2 8.843 CV 1 ASSI { 657} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 27 and name HN )) 6.000 4.500 0.000 peak 657 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.378 ppm2 8.843 CV 1 ASSI { 658} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 27 and name HN )) 2.700 0.900 0.900 peak 658 spectrum 1 weight 0.10000E+01 volume 0.49239E-02 ppm1 2.409 ppm2 8.843 CV 1 ASSI { 659} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HB3 )) 6.000 4.500 0.000 peak 659 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.035 ppm2 2.399 CV 1 ASSI { 660} (( segid " " and resid 27 and name HG2 )) (( segid " " and resid 27 and name HB2 )) 2.500 0.800 0.800 peak 660 spectrum 1 weight 0.10000E+01 volume 0.67935E-02 ppm1 3.087 ppm2 2.249 CV 1 ASSI { 661} (( segid " " and resid 27 and name HG2 )) (( segid " " and resid 27 and name HB3 )) 2.900 1.000 1.000 peak 661 spectrum 1 weight 0.10000E+01 volume 0.29594E-02 ppm1 3.087 ppm2 2.400 CV 1 ASSI { 662} (( segid " " and resid 27 and name HG3 )) (( segid " " and resid 27 and name HB3 )) 3.100 1.200 1.200 peak 662 spectrum 1 weight 0.10000E+01 volume 0.19482E-02 ppm1 3.206 ppm2 2.399 CV 1 ASSI { 663} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 27 and name HB2 )) 6.000 4.500 0.000 peak 663 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.406 ppm2 2.248 CV 1 ASSI { 665} (( segid " " and resid 28 and name HN )) (( segid " " and resid 27 and name HN )) 6.000 4.500 0.000 peak 665 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.213 ppm2 8.842 CV 1 ASSI { 666} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 28 and name HN )) 2.600 0.800 0.800 peak 666 spectrum 1 weight 0.10000E+01 volume 0.62149E-02 ppm1 2.238 ppm2 7.208 CV 1 ASSI { 667} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 28 and name HN )) 2.900 1.000 1.000 peak 667 spectrum 1 weight 0.10000E+01 volume 0.31946E-02 ppm1 2.410 ppm2 7.204 CV 1 ASSI { 668} (( segid " " and resid 27 and name HG2 )) (( segid " " and resid 28 and name HN )) 6.000 4.500 0.000 peak 668 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.087 ppm2 7.204 CV 1 ASSI { 669} (( segid " " and resid 27 and name HG3 )) (( segid " " and resid 28 and name HN )) 6.000 4.500 0.000 peak 669 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.206 ppm2 7.205 CV 1 ASSI { 670} (( segid " " and resid 27 and name HA )) (( segid " " and resid 28 and name HN )) 3.300 1.400 1.400 peak 670 spectrum 1 weight 0.10000E+01 volume 0.13384E-02 ppm1 4.037 ppm2 7.206 CV 1 ASSI { 671} (( segid " " and resid 26 and name HD2 )) (( segid " " and resid 27 and name HN )) 6.000 4.500 0.000 peak 671 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.175 ppm2 8.842 CV 1 ASSI { 672} (( segid " " and resid 28 and name HE3 )) (( segid " " and resid 28 and name HB3 )) 6.000 4.500 0.000 peak 672 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.959 ppm2 1.889 CV 1 OR { 672} (( segid " " and resid 28 and name HE3 )) (( segid " " and resid 28 and name HB2 )) OR { 672} (( segid " " and resid 28 and name HE2 )) (( segid " " and resid 28 and name HB2 )) ASSI { 675} (( segid " " and resid 28 and name HE2 )) (( segid " " and resid 28 and name HD3 )) 6.000 4.500 0.000 peak 675 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.959 ppm2 1.690 CV 1 OR { 675} (( segid " " and resid 28 and name HE3 )) (( segid " " and resid 28 and name HD2 )) OR { 675} (( segid " " and resid 28 and name HE3 )) (( segid " " and resid 28 and name HD3 )) ASSI { 676} (( segid " " and resid 28 and name HE3 )) (( segid " " and resid 28 and name HG2 )) 6.000 4.500 0.000 peak 676 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.959 ppm2 1.503 CV 1 OR { 676} (( segid " " and resid 28 and name HE2 )) (( segid " " and resid 28 and name HG2 )) OR { 676} (( segid " " and resid 28 and name HE3 )) (( segid " " and resid 28 and name HG3 )) ASSI { 677} (( segid " " and resid 28 and name HD2 )) (( segid " " and resid 28 and name HG3 )) 6.000 4.500 0.000 peak 677 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.693 ppm2 1.504 CV 1 OR { 677} (( segid " " and resid 28 and name HD3 )) (( segid " " and resid 28 and name HG2 )) OR { 677} (( segid " " and resid 28 and name HD3 )) (( segid " " and resid 28 and name HG3 )) ASSI { 678} (( segid " " and resid 28 and name HE3 )) (( segid " " and resid 28 and name HN )) 6.000 4.500 0.000 peak 678 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.966 ppm2 7.208 CV 1 OR { 678} (( segid " " and resid 28 and name HE2 )) (( segid " " and resid 28 and name HN )) ASSI { 679} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HE3 )) 3.400 1.500 1.500 peak 679 spectrum 1 weight 0.10000E+01 volume 0.10870E-02 ppm1 4.079 ppm2 2.960 CV 1 OR { 679} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HE2 )) ASSI { 680} (( segid " " and resid 28 and name HG2 )) (( segid " " and resid 29 and name HN )) 6.000 4.500 0.000 peak 680 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.511 ppm2 7.162 CV 1 OR { 680} (( segid " " and resid 28 and name HG3 )) (( segid " " and resid 29 and name HN )) ASSI { 681} (( segid " " and resid 28 and name HD3 )) (( segid " " and resid 29 and name HN )) 6.000 4.500 0.000 peak 681 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.693 ppm2 7.160 CV 1 OR { 681} (( segid " " and resid 28 and name HD2 )) (( segid " " and resid 29 and name HN )) ASSI { 682} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 29 and name HN )) 6.000 4.500 0.000 peak 682 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.896 ppm2 7.162 CV 1 OR { 682} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 29 and name HN )) ASSI { 683} (( segid " " and resid 28 and name HE3 )) (( segid " " and resid 29 and name HN )) 6.000 4.500 0.000 peak 683 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.966 ppm2 7.160 CV 1 OR { 683} (( segid " " and resid 28 and name HE2 )) (( segid " " and resid 29 and name HN )) ASSI { 684} (( segid " " and resid 28 and name HA )) (( segid " " and resid 29 and name HN )) 6.000 4.500 0.000 peak 684 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.088 ppm2 7.162 CV 1 ASSI { 685} (( segid " " and resid 29 and name HA )) (( segid " " and resid 30 and name HN )) 2.600 0.800 0.800 peak 685 spectrum 1 weight 0.10000E+01 volume 0.55110E-02 ppm1 4.399 ppm2 7.366 CV 1 ASSI { 686} (( segid " " and resid 29 and name HN )) (( segid " " and resid 30 and name HN )) 2.400 0.700 0.700 peak 686 spectrum 1 weight 0.10000E+01 volume 0.89442E-02 ppm1 7.168 ppm2 7.365 CV 1 ASSI { 687} (( segid " " and resid 29 and name HG3 )) (( segid " " and resid 32 and name HN )) 6.000 4.500 0.000 peak 687 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.371 ppm2 7.369 CV 1 ASSI { 689} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 30 and name HN )) 2.900 1.100 1.100 peak 689 spectrum 1 weight 0.10000E+01 volume 0.27406E-02 ppm1 1.874 ppm2 7.366 CV 1 OR { 689} (( segid " " and resid 29 and name HD3 )) (( segid " " and resid 30 and name HN )) ASSI { 690} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 31 and name HN )) 3.300 1.300 1.300 peak 690 spectrum 1 weight 0.10000E+01 volume 0.13873E-02 ppm1 1.984 ppm2 7.930 CV 1 ASSI { 692} (( segid " " and resid 30 and name HA )) (( segid " " and resid 31 and name HN )) 2.300 2.300 3.700 peak 692 spectrum 1 weight 0.10000E+01 volume 0.11387E-01 ppm1 4.008 ppm2 7.931 CV 1 ASSI { 693} (( segid " " and resid 30 and name HN )) (( segid " " and resid 31 and name HN )) 6.000 4.500 0.000 peak 693 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.371 ppm2 7.930 CV 1 ASSI { 694} (( segid " " and resid 31 and name HA2 )) (( segid " " and resid 32 and name HN )) 3.100 1.200 1.200 peak 694 spectrum 1 weight 0.10000E+01 volume 0.17584E-02 ppm1 3.121 ppm2 7.352 CV 1 ASSI { 695} (( segid " " and resid 31 and name HA1 )) (( segid " " and resid 32 and name HN )) 3.400 1.400 1.400 peak 695 spectrum 1 weight 0.10000E+01 volume 0.11111E-02 ppm1 2.972 ppm2 7.351 CV 1 ASSI { 696} (( segid " " and resid 32 and name HN )) (( segid " " and resid 31 and name HN )) 6.000 4.500 0.000 peak 696 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.355 ppm2 7.933 CV 1 ASSI { 697} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HE3 )) 6.000 4.500 0.000 peak 697 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.501 ppm2 7.599 CV 1 ASSI { 698} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HZ2 )) 6.000 4.500 0.000 peak 698 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.504 ppm2 7.489 CV 1 ASSI { 702} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HE3 )) 2.600 2.600 3.400 peak 702 spectrum 1 weight 0.10000E+01 volume 0.59621E-02 ppm1 3.167 ppm2 7.600 CV 1 ASSI { 703} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 32 and name HE1 )) 6.000 4.500 0.000 peak 703 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.040 ppm2 10.016 CV 1 ASSI { 704} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HE1 )) 6.000 4.500 0.000 peak 704 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.164 ppm2 10.015 CV 1 ASSI { 705} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HD1 )) 6.000 4.500 0.000 peak 705 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.501 ppm2 7.054 CV 1 ASSI { 706} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 32 and name HD1 )) 6.000 4.500 0.000 peak 706 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.043 ppm2 7.054 CV 1 ASSI { 707} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HD1 )) 6.000 4.500 0.000 peak 707 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.164 ppm2 7.053 CV 1 ASSI { 708} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 33 and name HN )) 6.000 4.500 0.000 peak 708 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.029 ppm2 7.472 CV 1 ASSI { 709} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 33 and name HN )) 6.000 4.500 0.000 peak 709 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.153 ppm2 7.472 CV 1 ASSI { 710} (( segid " " and resid 32 and name HA )) (( segid " " and resid 33 and name HN )) 6.000 4.500 0.000 peak 710 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.503 ppm2 7.472 CV 1 ASSI { 711} (( segid " " and resid 32 and name HN )) (( segid " " and resid 33 and name HN )) 3.000 1.100 1.100 peak 711 spectrum 1 weight 0.10000E+01 volume 0.25098E-02 ppm1 7.355 ppm2 7.472 CV 1 ASSI { 712} (( segid " " and resid 33 and name HB2 )) ( segid " " and resid 33 and name HD% ) 2.500 0.800 0.800 peak 712 spectrum 1 weight 0.10000E+01 volume 0.68770E-02 ppm1 2.889 ppm2 7.120 CV 1 ASSI { 713} (( segid " " and resid 33 and name HB3 )) ( segid " " and resid 33 and name HD% ) 6.000 4.500 0.000 peak 713 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.079 ppm2 7.120 CV 1 ASSI { 714} (( segid " " and resid 33 and name HA )) ( segid " " and resid 33 and name HD% ) 6.000 4.500 0.000 peak 714 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.372 ppm2 7.121 CV 1 ASSI { 715} (( segid " " and resid 33 and name HB3 )) ( segid " " and resid 33 and name HE% ) 6.000 4.500 0.000 peak 715 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.079 ppm2 7.256 CV 1 ASSI { 716} (( segid " " and resid 33 and name HB2 )) ( segid " " and resid 33 and name HE% ) 6.000 4.500 0.000 peak 716 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.889 ppm2 7.255 CV 1 ASSI { 717} (( segid " " and resid 33 and name HA )) ( segid " " and resid 33 and name HE% ) 6.000 4.500 0.000 peak 717 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.372 ppm2 7.255 CV 1 ASSI { 718} ( segid " " and resid 33 and name HD% ) ( segid " " and resid 33 and name HE% ) 6.000 4.500 0.000 peak 718 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 7.130 ppm2 7.255 CV 1 ASSI { 719} (( segid " " and resid 25 and name HE22)) (( segid " " and resid 25 and name HE21)) 1.800 0.400 0.400 peak 719 spectrum 1 weight 0.10000E+01 volume 0.45387E-01 ppm1 6.857 ppm2 7.425 CV 1 ASSI { 720} (( segid " " and resid 25 and name HG2 )) (( segid " " and resid 25 and name HE21)) 6.000 4.500 0.000 peak 720 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.476 ppm2 7.421 CV 1 ASSI { 721} (( segid " " and resid 25 and name HG3 )) (( segid " " and resid 25 and name HE21)) 6.000 4.500 0.000 peak 721 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.578 ppm2 7.424 CV 1 ASSI { 722} (( segid " " and resid 25 and name HG3 )) (( segid " " and resid 25 and name HE22)) 6.000 4.500 0.000 peak 722 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.578 ppm2 6.852 CV 1 ASSI { 723} (( segid " " and resid 25 and name HG2 )) (( segid " " and resid 25 and name HE22)) 6.000 4.500 0.000 peak 723 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.476 ppm2 6.851 CV 1 ASSI { 724} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HE22)) 6.000 4.500 0.000 peak 724 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.167 ppm2 6.849 CV 1 ASSI { 725} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 25 and name HE22)) 6.000 4.500 0.000 peak 725 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.218 ppm2 6.849 CV 1 ASSI { 726} (( segid " " and resid 24 and name HE22)) (( segid " " and resid 24 and name HE21)) 1.800 0.400 0.400 peak 726 spectrum 1 weight 0.10000E+01 volume 0.54302E-01 ppm1 6.855 ppm2 7.378 CV 1 ASSI { 727} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HE21)) 6.000 4.500 0.000 peak 727 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.012 ppm2 7.364 CV 1 ASSI { 728} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HE22)) 6.000 4.500 0.000 peak 728 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.013 ppm2 6.849 CV 1 ASSI { 729} (( segid " " and resid 24 and name HG3 )) (( segid " " and resid 24 and name HE21)) 6.000 4.500 0.000 peak 729 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.548 ppm2 7.376 CV 1 ASSI { 730} (( segid " " and resid 24 and name HG3 )) (( segid " " and resid 24 and name HE22)) 6.000 4.500 0.000 peak 730 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.546 ppm2 6.848 CV 1 ASSI { 731} (( segid " " and resid 24 and name HG2 )) (( segid " " and resid 24 and name HE21)) 2.800 1.000 1.000 peak 731 spectrum 1 weight 0.10000E+01 volume 0.32115E-02 ppm1 2.374 ppm2 7.377 CV 1 ASSI { 732} (( segid " " and resid 24 and name HG2 )) (( segid " " and resid 24 and name HE22)) 3.300 1.400 1.400 peak 732 spectrum 1 weight 0.10000E+01 volume 0.13519E-02 ppm1 2.369 ppm2 6.847 CV 1 ASSI { 733} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 24 and name HE21)) 6.000 4.500 0.000 peak 733 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.255 ppm2 7.377 CV 1 ASSI { 734} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 24 and name HE22)) 6.000 4.500 0.000 peak 734 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.260 ppm2 6.847 CV 1 ASSI { 736} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HE22)) 6.000 4.500 0.000 peak 736 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.150 ppm2 6.847 CV 1 ASSI { 737} (( segid " " and resid 32 and name HZ2 )) (( segid " " and resid 32 and name HE1 )) 2.700 0.900 0.900 peak 737 spectrum 1 weight 0.10000E+01 volume 0.42101E-02 ppm1 7.486 ppm2 10.013 CV 1 ASSI { 738} (( segid " " and resid 32 and name HH2 )) (( segid " " and resid 32 and name HE1 )) 4.200 2.200 1.800 peak 738 spectrum 1 weight 0.10000E+01 volume 0.33355E-03 ppm1 7.216 ppm2 10.014 CV 1 ASSI { 739} (( segid " " and resid 29 and name HA )) (( segid " " and resid 32 and name HE1 )) 4.000 2.000 2.000 peak 739 spectrum 1 weight 0.10000E+01 volume 0.40082E-03 ppm1 4.398 ppm2 10.016 CV 1 ASSI { 744} ( segid " " and resid 22 and name HG2%) (( segid " " and resid 17 and name HN )) 3.900 1.900 1.900 peak 744 spectrum 1 weight 0.10000E+01 volume 0.46102E-03 ppm1 1.068 ppm2 9.201 CV 1 ASSI { 745} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 17 and name HN )) 3.100 1.200 1.200 peak 745 spectrum 1 weight 0.10000E+01 volume 0.19864E-02 ppm1 1.236 ppm2 9.201 CV 1 ASSI { 747} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 17 and name HN )) 3.100 1.200 1.200 peak 747 spectrum 1 weight 0.10000E+01 volume 0.20728E-02 ppm1 2.726 ppm2 9.201 CV 1 ASSI { 748} (( segid " " and resid 9 and name HA )) (( segid " " and resid 17 and name HN )) 2.900 1.100 1.100 peak 748 spectrum 1 weight 0.10000E+01 volume 0.27881E-02 ppm1 4.027 ppm2 9.201 CV 1 ASSI { 750} (( segid " " and resid 8 and name HN )) (( segid " " and resid 17 and name HN )) 2.800 1.000 1.000 peak 750 spectrum 1 weight 0.10000E+01 volume 0.33164E-02 ppm1 8.553 ppm2 9.201 CV 1 ASSI { 751} (( segid " " and resid 14 and name HN )) (( segid " " and resid 12 and name HN )) 2.800 1.000 1.000 peak 751 spectrum 1 weight 0.10000E+01 volume 0.32505E-02 ppm1 8.061 ppm2 9.024 CV 1 ASSI { 752} ( segid " " and resid 12 and name HD% ) (( segid " " and resid 12 and name HN )) 2.700 0.900 0.900 peak 752 spectrum 1 weight 0.10000E+01 volume 0.45918E-02 ppm1 7.073 ppm2 9.024 CV 1 ASSI { 753} ( segid " " and resid 12 and name HE% ) (( segid " " and resid 12 and name HN )) 4.100 2.100 1.900 peak 753 spectrum 1 weight 0.10000E+01 volume 0.36542E-03 ppm1 7.198 ppm2 9.024 CV 1 ASSI { 754} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 12 and name HN )) 3.900 1.900 1.900 peak 754 spectrum 1 weight 0.10000E+01 volume 0.46385E-03 ppm1 3.301 ppm2 9.024 CV 1 ASSI { 755} (( segid " " and resid 24 and name HN )) (( segid " " and resid 26 and name HN )) 2.800 2.800 3.200 peak 755 spectrum 1 weight 0.10000E+01 volume 0.39473E-02 ppm1 8.382 ppm2 8.851 CV 1 ASSI { 756} (( segid " " and resid 23 and name HA )) (( segid " " and resid 26 and name HN )) 2.800 0.900 0.900 peak 756 spectrum 1 weight 0.10000E+01 volume 0.39183E-02 ppm1 4.174 ppm2 8.855 CV 1 ASSI { 757} ( segid " " and resid 22 and name HG2%) (( segid " " and resid 26 and name HN )) 3.300 1.400 1.400 peak 757 spectrum 1 weight 0.10000E+01 volume 0.12188E-02 ppm1 1.071 ppm2 8.856 CV 1 ASSI { 758} ( segid " " and resid 23 and name HD1%) (( segid " " and resid 27 and name HN )) 2.900 2.900 3.100 peak 758 spectrum 1 weight 0.10000E+01 volume 0.29226E-02 ppm1 0.987 ppm2 8.844 CV 1 ASSI { 760} (( segid " " and resid 28 and name HD3 )) (( segid " " and resid 27 and name HN )) 3.000 1.100 1.100 peak 760 spectrum 1 weight 0.10000E+01 volume 0.22102E-02 ppm1 1.685 ppm2 8.847 CV 1 OR { 760} (( segid " " and resid 28 and name HD2 )) (( segid " " and resid 27 and name HN )) ASSI { 761} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 27 and name HN )) 3.300 3.300 2.700 peak 761 spectrum 1 weight 0.10000E+01 volume 0.12790E-02 ppm1 1.889 ppm2 8.844 CV 1 OR { 761} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 27 and name HN )) ASSI { 762} (( segid " " and resid 15 and name HN )) (( segid " " and resid 10 and name HN )) 3.400 1.500 1.500 peak 762 spectrum 1 weight 0.10000E+01 volume 0.10254E-02 ppm1 7.624 ppm2 8.507 CV 1 ASSI { 763} ( segid " " and resid 8 and name HE% ) (( segid " " and resid 20 and name HN )) 3.000 1.100 1.100 peak 763 spectrum 1 weight 0.10000E+01 volume 0.24623E-02 ppm1 6.781 ppm2 8.516 CV 1 ASSI { 764} ( segid " " and resid 8 and name HD% ) (( segid " " and resid 20 and name HN )) 3.000 3.000 3.000 peak 764 spectrum 1 weight 0.10000E+01 volume 0.22775E-02 ppm1 6.961 ppm2 8.514 CV 1 ASSI { 766} ( segid " " and resid 23 and name HD1%) (( segid " " and resid 10 and name HN )) 2.800 2.800 3.200 peak 766 spectrum 1 weight 0.10000E+01 volume 0.34991E-02 ppm1 0.984 ppm2 8.509 CV 1 ASSI { 767} ( segid " " and resid 7 and name HD2%) (( segid " " and resid 18 and name HN )) 3.800 1.800 1.800 peak 767 spectrum 1 weight 0.10000E+01 volume 0.57999E-03 ppm1 0.709 ppm2 8.622 CV 1 ASSI { 768} ( segid " " and resid 22 and name HD1%) (( segid " " and resid 18 and name HN )) 2.900 1.100 1.100 peak 768 spectrum 1 weight 0.10000E+01 volume 0.28065E-02 ppm1 0.909 ppm2 8.622 CV 1 ASSI { 769} ( segid " " and resid 22 and name HG2%) (( segid " " and resid 18 and name HN )) 2.700 0.900 0.900 peak 769 spectrum 1 weight 0.10000E+01 volume 0.42710E-02 ppm1 1.071 ppm2 8.621 CV 1 ASSI { 775} (( segid " " and resid 15 and name HN )) (( segid " " and resid 16 and name HN )) 3.300 1.300 1.300 peak 775 spectrum 1 weight 0.10000E+01 volume 0.14546E-02 ppm1 7.627 ppm2 8.418 CV 1 ASSI { 776} (( segid " " and resid 22 and name HN )) (( segid " " and resid 24 and name HN )) 3.800 1.800 1.800 peak 776 spectrum 1 weight 0.10000E+01 volume 0.58353E-03 ppm1 7.576 ppm2 8.374 CV 1 ASSI { 777} ( segid " " and resid 16 and name HE% ) (( segid " " and resid 9 and name HN )) 3.500 1.500 1.500 peak 777 spectrum 1 weight 0.10000E+01 volume 0.92558E-03 ppm1 6.742 ppm2 8.310 CV 1 ASSI { 778} (( segid " " and resid 23 and name HA )) (( segid " " and resid 24 and name HN )) 3.100 1.200 1.200 peak 778 spectrum 1 weight 0.10000E+01 volume 0.18674E-02 ppm1 4.180 ppm2 8.377 CV 1 ASSI { 779} (( segid " " and resid 14 and name HA )) (( segid " " and resid 13 and name HN )) 3.000 1.100 1.100 peak 779 spectrum 1 weight 0.10000E+01 volume 0.22576E-02 ppm1 3.970 ppm2 8.193 CV 1 ASSI { 780} (( segid " " and resid 15 and name HA )) (( segid " " and resid 16 and name HN )) 2.000 0.500 0.500 peak 780 spectrum 1 weight 0.10000E+01 volume 0.24333E-01 ppm1 4.467 ppm2 8.419 CV 1 ASSI { 781} (( segid " " and resid 5 and name HD3 )) (( segid " " and resid 4 and name HN )) 3.900 1.900 1.900 peak 781 spectrum 1 weight 0.10000E+01 volume 0.47731E-03 ppm1 3.823 ppm2 8.286 CV 1 ASSI { 782} (( segid " " and resid 5 and name HD2 )) (( segid " " and resid 4 and name HN )) 4.000 2.000 2.000 peak 782 spectrum 1 weight 0.10000E+01 volume 0.41357E-03 ppm1 3.625 ppm2 8.285 CV 1 ASSI { 783} ( segid " " and resid 9 and name HD2%) (( segid " " and resid 16 and name HN )) 3.500 1.600 1.600 peak 783 spectrum 1 weight 0.10000E+01 volume 0.87742E-03 ppm1 0.626 ppm2 8.417 CV 1 ASSI { 784} ( segid " " and resid 23 and name HD1%) (( segid " " and resid 24 and name HN )) 2.600 2.600 3.400 peak 784 spectrum 1 weight 0.10000E+01 volume 0.50521E-02 ppm1 0.993 ppm2 8.382 CV 1 ASSI { 785} ( segid " " and resid 22 and name HG2%) (( segid " " and resid 24 and name HN )) 3.400 1.400 1.400 peak 785 spectrum 1 weight 0.10000E+01 volume 0.11664E-02 ppm1 1.077 ppm2 8.382 CV 1 ASSI { 786} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 16 and name HN )) 3.300 3.300 2.700 peak 786 spectrum 1 weight 0.10000E+01 volume 0.12181E-02 ppm1 1.242 ppm2 8.416 CV 1 ASSI { 787} (( segid " " and resid 7 and name HG )) (( segid " " and resid 16 and name HN )) 4.000 2.000 2.000 peak 787 spectrum 1 weight 0.10000E+01 volume 0.39941E-03 ppm1 1.377 ppm2 8.416 CV 1 ASSI { 788} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 24 and name HN )) 3.300 1.300 1.300 peak 788 spectrum 1 weight 0.10000E+01 volume 0.14263E-02 ppm1 1.344 ppm2 8.379 CV 1 ASSI { 791} (( segid " " and resid 9 and name HG )) (( segid " " and resid 11 and name HN )) 3.500 1.500 1.500 peak 791 spectrum 1 weight 0.10000E+01 volume 0.97303E-03 ppm1 0.870 ppm2 8.400 CV 1 ASSI { 792} ( segid " " and resid 23 and name HD2%) (( segid " " and resid 9 and name HN )) 3.000 3.000 3.000 peak 792 spectrum 1 weight 0.10000E+01 volume 0.22463E-02 ppm1 1.014 ppm2 8.311 CV 1 ASSI { 794} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 16 and name HN )) 3.200 1.300 1.300 peak 794 spectrum 1 weight 0.10000E+01 volume 0.16345E-02 ppm1 1.565 ppm2 8.418 CV 1 ASSI { 795} (( segid " " and resid 15 and name HD2 )) (( segid " " and resid 16 and name HN )) 2.700 0.900 0.900 peak 795 spectrum 1 weight 0.10000E+01 volume 0.48765E-02 ppm1 1.636 ppm2 8.417 CV 1 OR { 795} (( segid " " and resid 15 and name HD3 )) (( segid " " and resid 16 and name HN )) ASSI { 796} (( segid " " and resid 15 and name HN )) (( segid " " and resid 13 and name HN )) 3.300 1.400 1.400 peak 796 spectrum 1 weight 0.10000E+01 volume 0.12910E-02 ppm1 7.623 ppm2 8.197 CV 1 ASSI { 797} (( segid " " and resid 15 and name HN )) (( segid " " and resid 14 and name HN )) 2.400 0.700 0.700 peak 797 spectrum 1 weight 0.10000E+01 volume 0.91566E-02 ppm1 7.624 ppm2 8.059 CV 1 ASSI { 799} (( segid " " and resid 19 and name HN )) (( segid " " and resid 23 and name HN )) 3.100 1.200 1.200 peak 799 spectrum 1 weight 0.10000E+01 volume 0.20693E-02 ppm1 7.248 ppm2 8.006 CV 1 ASSI { 800} (( segid " " and resid 29 and name HN )) (( segid " " and resid 31 and name HN )) 3.500 1.600 1.600 peak 800 spectrum 1 weight 0.10000E+01 volume 0.86538E-03 ppm1 7.162 ppm2 7.929 CV 1 ASSI { 801} (( segid " " and resid 32 and name HD1 )) (( segid " " and resid 31 and name HN )) 4.200 2.200 1.800 peak 801 spectrum 1 weight 0.10000E+01 volume 0.31372E-03 ppm1 7.070 ppm2 7.929 CV 1 ASSI { 802} ( segid " " and resid 12 and name HD% ) (( segid " " and resid 13 and name HN )) 3.500 1.500 1.500 peak 802 spectrum 1 weight 0.10000E+01 volume 0.98931E-03 ppm1 7.076 ppm2 8.195 CV 1 ASSI { 803} (( segid " " and resid 32 and name HN )) (( segid " " and resid 32 and name HE3 )) 2.900 2.900 3.100 peak 803 spectrum 1 weight 0.10000E+01 volume 0.30727E-02 ppm1 7.357 ppm2 7.598 CV 1 ASSI { 804} ( segid " " and resid 8 and name HD% ) (( segid " " and resid 7 and name HN )) 3.300 3.300 2.700 peak 804 spectrum 1 weight 0.10000E+01 volume 0.12790E-02 ppm1 6.963 ppm2 7.625 CV 1 ASSI { 807} (( segid " " and resid 19 and name HA )) (( segid " " and resid 21 and name HN )) 3.100 1.200 1.200 peak 807 spectrum 1 weight 0.10000E+01 volume 0.20565E-02 ppm1 4.551 ppm2 7.996 CV 1 ASSI { 808} (( segid " " and resid 10 and name HA )) (( segid " " and resid 14 and name HN )) 3.600 1.600 1.600 peak 808 spectrum 1 weight 0.10000E+01 volume 0.80377E-03 ppm1 4.545 ppm2 8.062 CV 1 ASSI { 812} (( segid " " and resid 22 and name HA )) (( segid " " and resid 25 and name HN )) 2.900 1.000 1.000 peak 812 spectrum 1 weight 0.10000E+01 volume 0.29948E-02 ppm1 3.790 ppm2 7.742 CV 1 ASSI { 813} (( segid " " and resid 14 and name HA )) (( segid " " and resid 15 and name HN )) 3.100 1.200 1.200 peak 813 spectrum 1 weight 0.10000E+01 volume 0.18214E-02 ppm1 3.969 ppm2 7.621 CV 1 ASSI { 814} (( segid " " and resid 21 and name HB )) (( segid " " and resid 22 and name HN )) 2.800 2.800 3.200 peak 814 spectrum 1 weight 0.10000E+01 volume 0.37172E-02 ppm1 4.006 ppm2 7.570 CV 1 ASSI { 815} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 13 and name HN )) 3.000 1.100 1.100 peak 815 spectrum 1 weight 0.10000E+01 volume 0.24942E-02 ppm1 3.304 ppm2 8.195 CV 1 ASSI { 816} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 14 and name HN )) 2.900 1.100 1.100 peak 816 spectrum 1 weight 0.10000E+01 volume 0.28929E-02 ppm1 3.301 ppm2 8.061 CV 1 ASSI { 817} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 14 and name HN )) 3.900 1.900 1.900 peak 817 spectrum 1 weight 0.10000E+01 volume 0.51980E-03 ppm1 3.040 ppm2 8.059 CV 1 ASSI { 820} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 15 and name HN )) 2.600 0.800 0.800 peak 820 spectrum 1 weight 0.10000E+01 volume 0.56066E-02 ppm1 3.304 ppm2 7.620 CV 1 ASSI { 821} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 15 and name HN )) 3.000 1.200 1.200 peak 821 spectrum 1 weight 0.10000E+01 volume 0.21748E-02 ppm1 2.435 ppm2 7.616 CV 1 ASSI { 824} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 23 and name HN )) 3.200 1.300 1.300 peak 824 spectrum 1 weight 0.10000E+01 volume 0.15898E-02 ppm1 1.896 ppm2 8.006 CV 1 ASSI { 825} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 23 and name HN )) 3.400 3.400 2.600 peak 825 spectrum 1 weight 0.10000E+01 volume 0.11111E-02 ppm1 2.254 ppm2 8.003 CV 1 ASSI { 826} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 13 and name HN )) 3.500 1.500 1.500 peak 826 spectrum 1 weight 0.10000E+01 volume 0.99215E-03 ppm1 2.435 ppm2 8.195 CV 1 ASSI { 827} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 14 and name HN )) 3.400 1.400 1.400 peak 827 spectrum 1 weight 0.10000E+01 volume 0.11642E-02 ppm1 2.432 ppm2 8.063 CV 1 ASSI { 828} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 26 and name HE1 )) 3.300 3.300 2.700 peak 828 spectrum 1 weight 0.10000E+01 volume 0.14050E-02 ppm1 2.516 ppm2 7.991 CV 1 ASSI { 830} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 25 and name HN )) 4.200 2.200 1.800 peak 830 spectrum 1 weight 0.10000E+01 volume 0.33426E-03 ppm1 3.379 ppm2 7.743 CV 1 ASSI { 831} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HN )) 3.600 1.700 1.700 peak 831 spectrum 1 weight 0.10000E+01 volume 0.74216E-03 ppm1 1.688 ppm2 7.621 CV 1 ASSI { 832} ( segid " " and resid 21 and name HG2%) (( segid " " and resid 25 and name HN )) 4.000 2.000 2.000 peak 832 spectrum 1 weight 0.10000E+01 volume 0.41640E-03 ppm1 1.227 ppm2 7.740 CV 1 ASSI { 834} ( segid " " and resid 21 and name HG2%) (( segid " " and resid 22 and name HN )) 3.200 1.300 1.300 peak 834 spectrum 1 weight 0.10000E+01 volume 0.16019E-02 ppm1 1.218 ppm2 7.569 CV 1 ASSI { 836} ( segid " " and resid 14 and name HD1%) (( segid " " and resid 13 and name HN )) 3.500 1.600 1.600 peak 836 spectrum 1 weight 0.10000E+01 volume 0.88946E-03 ppm1 0.769 ppm2 8.197 CV 1 ASSI { 837} ( segid " " and resid 9 and name HD2%) (( segid " " and resid 14 and name HN )) 3.900 1.900 1.900 peak 837 spectrum 1 weight 0.10000E+01 volume 0.45394E-03 ppm1 0.631 ppm2 8.059 CV 1 ASSI { 843} ( segid " " and resid 9 and name HD1%) ( segid " " and resid 16 and name HE% ) 2.400 0.700 0.700 peak 843 spectrum 1 weight 0.10000E+01 volume 0.82431E-02 ppm1 -0.128 ppm2 6.734 CV 1 ASSI { 844} ( segid " " and resid 9 and name HD2%) ( segid " " and resid 16 and name HD% ) 2.600 2.600 3.400 peak 844 spectrum 1 weight 0.10000E+01 volume 0.56250E-02 ppm1 0.637 ppm2 6.969 CV 1 ASSI { 845} ( segid " " and resid 9 and name HD2%) ( segid " " and resid 16 and name HE% ) 2.500 0.800 0.800 peak 845 spectrum 1 weight 0.10000E+01 volume 0.70300E-02 ppm1 0.631 ppm2 6.733 CV 1 ASSI { 846} ( segid " " and resid 7 and name HD1%) ( segid " " and resid 8 and name HE% ) 3.800 1.800 1.800 peak 846 spectrum 1 weight 0.10000E+01 volume 0.55166E-03 ppm1 0.637 ppm2 6.781 CV 1 ASSI { 847} ( segid " " and resid 7 and name HD2%) ( segid " " and resid 8 and name HE% ) 4.200 2.300 1.800 peak 847 spectrum 1 weight 0.10000E+01 volume 0.29247E-03 ppm1 0.712 ppm2 6.782 CV 1 ASSI { 848} ( segid " " and resid 7 and name HD2%) ( segid " " and resid 8 and name HD% ) 3.600 1.600 1.600 peak 848 spectrum 1 weight 0.10000E+01 volume 0.76341E-03 ppm1 0.712 ppm2 6.956 CV 1 ASSI { 849} ( segid " " and resid 7 and name HD2%) ( segid " " and resid 16 and name HD% ) 3.500 1.500 1.500 peak 849 spectrum 1 weight 0.10000E+01 volume 0.90433E-03 ppm1 0.713 ppm2 6.967 CV 1 ASSI { 850} (( segid " " and resid 9 and name HG )) ( segid " " and resid 16 and name HD% ) 3.700 1.700 1.700 peak 850 spectrum 1 weight 0.10000E+01 volume 0.71738E-03 ppm1 0.870 ppm2 6.974 CV 1 ASSI { 851} ( segid " " and resid 23 and name HD2%) ( segid " " and resid 8 and name HD% ) 2.300 2.300 3.700 peak 851 spectrum 1 weight 0.10000E+01 volume 0.12273E-01 ppm1 1.017 ppm2 6.946 CV 1 ASSI { 853} (( segid " " and resid 7 and name HB2 )) ( segid " " and resid 16 and name HD% ) 2.600 0.800 0.800 peak 853 spectrum 1 weight 0.10000E+01 volume 0.59890E-02 ppm1 1.233 ppm2 6.968 CV 1 ASSI { 854} (( segid " " and resid 7 and name HB3 )) ( segid " " and resid 16 and name HD% ) 2.800 1.000 1.000 peak 854 spectrum 1 weight 0.10000E+01 volume 0.36202E-02 ppm1 1.323 ppm2 6.967 CV 1 ASSI { 855} (( segid " " and resid 20 and name HG2 )) ( segid " " and resid 8 and name HD% ) 2.700 0.900 0.900 peak 855 spectrum 1 weight 0.10000E+01 volume 0.48063E-02 ppm1 1.396 ppm2 6.951 CV 1 ASSI { 856} (( segid " " and resid 9 and name HB3 )) ( segid " " and resid 16 and name HD% ) 2.800 2.800 3.200 peak 856 spectrum 1 weight 0.10000E+01 volume 0.36796E-02 ppm1 1.565 ppm2 6.965 CV 1 ASSI { 857} (( segid " " and resid 20 and name HB3 )) ( segid " " and resid 8 and name HD% ) 3.200 3.200 2.800 peak 857 spectrum 1 weight 0.10000E+01 volume 0.16486E-02 ppm1 1.667 ppm2 6.950 CV 1 ASSI { 858} ( segid " " and resid 23 and name HD1%) (( segid " " and resid 26 and name HD2 )) 2.300 2.300 3.700 peak 858 spectrum 1 weight 0.10000E+01 volume 0.12889E-01 ppm1 0.978 ppm2 7.164 CV 1 ASSI { 859} ( segid " " and resid 22 and name HG2%) (( segid " " and resid 19 and name HN )) 2.800 1.000 1.000 peak 859 spectrum 1 weight 0.10000E+01 volume 0.36173E-02 ppm1 1.074 ppm2 7.242 CV 1 ASSI { 860} ( segid " " and resid 22 and name HD1%) (( segid " " and resid 19 and name HN )) 2.700 0.900 0.900 peak 860 spectrum 1 weight 0.10000E+01 volume 0.48609E-02 ppm1 0.909 ppm2 7.239 CV 1 ASSI { 861} ( segid " " and resid 21 and name HG2%) (( segid " " and resid 25 and name HE21)) 3.300 1.400 1.400 peak 861 spectrum 1 weight 0.10000E+01 volume 0.12216E-02 ppm1 1.224 ppm2 7.418 CV 1 ASSI { 862} (( segid " " and resid 28 and name HD3 )) (( segid " " and resid 30 and name HN )) 2.800 2.800 3.200 peak 862 spectrum 1 weight 0.10000E+01 volume 0.35543E-02 ppm1 1.675 ppm2 7.369 CV 1 OR { 862} (( segid " " and resid 28 and name HD2 )) (( segid " " and resid 30 and name HN )) ASSI { 863} ( segid " " and resid 23 and name HD2%) ( segid " " and resid 8 and name HE% ) 2.900 2.900 3.100 peak 863 spectrum 1 weight 0.10000E+01 volume 0.26061E-02 ppm1 1.011 ppm2 6.779 CV 1 ASSI { 864} (( segid " " and resid 9 and name HG )) ( segid " " and resid 16 and name HE% ) 3.000 3.000 3.000 peak 864 spectrum 1 weight 0.10000E+01 volume 0.22746E-02 ppm1 0.873 ppm2 6.736 CV 1 ASSI { 866} (( segid " " and resid 7 and name HB2 )) ( segid " " and resid 16 and name HE% ) 3.300 1.400 1.400 peak 866 spectrum 1 weight 0.10000E+01 volume 0.12542E-02 ppm1 1.230 ppm2 6.733 CV 1 ASSI { 867} (( segid " " and resid 7 and name HB3 )) ( segid " " and resid 16 and name HE% ) 3.400 3.400 2.600 peak 867 spectrum 1 weight 0.10000E+01 volume 0.12011E-02 ppm1 1.320 ppm2 6.736 CV 1 ASSI { 868} (( segid " " and resid 9 and name HB3 )) ( segid " " and resid 16 and name HE% ) 2.600 0.900 0.900 peak 868 spectrum 1 weight 0.10000E+01 volume 0.54366E-02 ppm1 1.568 ppm2 6.734 CV 1 ASSI { 869} (( segid " " and resid 7 and name HB2 )) ( segid " " and resid 8 and name HE% ) 3.600 3.600 2.400 peak 869 spectrum 1 weight 0.10000E+01 volume 0.75066E-03 ppm1 1.227 ppm2 6.781 CV 1 ASSI { 870} ( segid " " and resid 21 and name HG2%) (( segid " " and resid 25 and name HE22)) 3.300 1.400 1.400 peak 870 spectrum 1 weight 0.10000E+01 volume 0.12400E-02 ppm1 1.221 ppm2 6.851 CV 1 ASSI { 871} (( segid " " and resid 20 and name HG2 )) ( segid " " and resid 8 and name HE% ) 2.700 0.900 0.900 peak 871 spectrum 1 weight 0.10000E+01 volume 0.47978E-02 ppm1 1.404 ppm2 6.781 CV 1 ASSI { 873} (( segid " " and resid 20 and name HB3 )) ( segid " " and resid 8 and name HE% ) 3.600 1.600 1.600 peak 873 spectrum 1 weight 0.10000E+01 volume 0.75349E-03 ppm1 1.663 ppm2 6.781 CV 1 ASSI { 874} (( segid " " and resid 11 and name HB2 )) ( segid " " and resid 12 and name HD% ) 3.600 1.600 1.600 peak 874 spectrum 1 weight 0.10000E+01 volume 0.77049E-03 ppm1 1.688 ppm2 7.065 CV 1 ASSI { 876} ( segid " " and resid 23 and name HD2%) ( segid " " and resid 12 and name HE% ) 3.800 1.800 1.800 peak 876 spectrum 1 weight 0.10000E+01 volume 0.60124E-03 ppm1 1.011 ppm2 7.206 CV 1 OR { 876} ( segid " " and resid 23 and name HD2%) (( segid " " and resid 28 and name HN )) ASSI { 877} (( segid " " and resid 17 and name HB3 )) ( segid " " and resid 8 and name HD% ) 3.800 1.800 1.800 peak 877 spectrum 1 weight 0.10000E+01 volume 0.61044E-03 ppm1 2.037 ppm2 6.946 CV 1 ASSI { 878} (( segid " " and resid 17 and name HB2 )) ( segid " " and resid 8 and name HD% ) 3.900 1.900 1.900 peak 878 spectrum 1 weight 0.10000E+01 volume 0.51696E-03 ppm1 1.908 ppm2 6.947 CV 1 ASSI { 879} (( segid " " and resid 23 and name HB3 )) ( segid " " and resid 8 and name HD% ) 4.000 2.000 2.000 peak 879 spectrum 1 weight 0.10000E+01 volume 0.42915E-03 ppm1 2.127 ppm2 6.946 CV 1 ASSI { 880} (( segid " " and resid 30 and name HB2 )) ( segid " " and resid 12 and name HD% ) 3.400 1.500 1.500 peak 880 spectrum 1 weight 0.10000E+01 volume 0.10623E-02 ppm1 1.986 ppm2 7.068 CV 1 ASSI { 881} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 26 and name HD2 )) 2.900 1.100 1.100 peak 881 spectrum 1 weight 0.10000E+01 volume 0.28723E-02 ppm1 1.983 ppm2 7.165 CV 1 ASSI { 882} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 19 and name HN )) 3.200 1.200 1.200 peak 882 spectrum 1 weight 0.10000E+01 volume 0.17499E-02 ppm1 2.037 ppm2 7.240 CV 1 ASSI { 883} (( segid " " and resid 27 and name HB2 )) ( segid " " and resid 12 and name HD% ) 2.800 2.800 3.200 peak 883 spectrum 1 weight 0.10000E+01 volume 0.35550E-02 ppm1 2.234 ppm2 7.068 CV 1 ASSI { 884} (( segid " " and resid 27 and name HB3 )) ( segid " " and resid 12 and name HD% ) 3.800 1.800 1.800 peak 884 spectrum 1 weight 0.10000E+01 volume 0.57078E-03 ppm1 2.420 ppm2 7.068 CV 1 ASSI { 886} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 26 and name HD2 )) 2.500 0.800 0.800 peak 886 spectrum 1 weight 0.10000E+01 volume 0.72517E-02 ppm1 2.429 ppm2 7.166 CV 1 ASSI { 888} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 26 and name HD2 )) 2.900 1.100 1.100 peak 888 spectrum 1 weight 0.10000E+01 volume 0.26549E-02 ppm1 2.519 ppm2 7.165 CV 1 ASSI { 889} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 28 and name HN )) 3.700 1.700 1.700 peak 889 spectrum 1 weight 0.10000E+01 volume 0.69401E-03 ppm1 2.526 ppm2 7.202 CV 1 ASSI { 890} (( segid " " and resid 20 and name HD3 )) ( segid " " and resid 8 and name HD% ) 3.500 1.600 1.600 peak 890 spectrum 1 weight 0.10000E+01 volume 0.87034E-03 ppm1 3.151 ppm2 6.945 CV 1 OR { 890} (( segid " " and resid 20 and name HD2 )) ( segid " " and resid 8 and name HD% ) ASSI { 891} (( segid " " and resid 20 and name HA )) ( segid " " and resid 8 and name HD% ) 3.000 1.100 1.100 peak 891 spectrum 1 weight 0.10000E+01 volume 0.24687E-02 ppm1 3.355 ppm2 6.946 CV 1 ASSI { 892} (( segid " " and resid 20 and name HD3 )) ( segid " " and resid 8 and name HE% ) 2.800 1.000 1.000 peak 892 spectrum 1 weight 0.10000E+01 volume 0.33036E-02 ppm1 3.148 ppm2 6.782 CV 1 OR { 892} (( segid " " and resid 20 and name HD2 )) ( segid " " and resid 8 and name HE% ) ASSI { 893} (( segid " " and resid 20 and name HA )) ( segid " " and resid 8 and name HE% ) 3.300 1.300 1.300 peak 893 spectrum 1 weight 0.10000E+01 volume 0.14432E-02 ppm1 3.352 ppm2 6.779 CV 1 ASSI { 894} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 26 and name HD2 )) 3.100 1.200 1.200 peak 894 spectrum 1 weight 0.10000E+01 volume 0.18448E-02 ppm1 3.304 ppm2 7.166 CV 1 ASSI { 895} (( segid " " and resid 27 and name HA )) ( segid " " and resid 12 and name HD% ) 3.100 1.200 1.200 peak 895 spectrum 1 weight 0.10000E+01 volume 0.18774E-02 ppm1 4.030 ppm2 7.065 CV 1 ASSI { 896} (( segid " " and resid 9 and name HA )) ( segid " " and resid 16 and name HD% ) 2.700 0.900 0.900 peak 896 spectrum 1 weight 0.10000E+01 volume 0.45068E-02 ppm1 4.021 ppm2 6.969 CV 1 ASSI { 899} (( segid " " and resid 18 and name HA )) ( segid " " and resid 8 and name HD% ) 3.200 1.200 1.200 peak 899 spectrum 1 weight 0.10000E+01 volume 0.17343E-02 ppm1 4.297 ppm2 6.946 CV 1 ASSI { 900} (( segid " " and resid 15 and name HA )) ( segid " " and resid 16 and name HD% ) 3.300 1.300 1.300 peak 900 spectrum 1 weight 0.10000E+01 volume 0.13717E-02 ppm1 4.469 ppm2 6.969 CV 1 ASSI { 901} (( segid " " and resid 9 and name HA )) ( segid " " and resid 16 and name HE% ) 3.200 1.300 1.300 peak 901 spectrum 1 weight 0.10000E+01 volume 0.16479E-02 ppm1 4.024 ppm2 6.734 CV 1 ASSI { 902} (( segid " " and resid 19 and name HB2 )) ( segid " " and resid 8 and name HE% ) 3.900 1.900 1.900 peak 902 spectrum 1 weight 0.10000E+01 volume 0.50563E-03 ppm1 3.850 ppm2 6.779 CV 1 ASSI { 904} (( segid " " and resid 29 and name HA )) (( segid " " and resid 32 and name HD1 )) 3.300 1.300 1.300 peak 904 spectrum 1 weight 0.10000E+01 volume 0.14355E-02 ppm1 4.395 ppm2 7.054 CV 1 ASSI { 905} (( segid " " and resid 10 and name HA )) (( segid " " and resid 26 and name HD2 )) 3.500 1.500 1.500 peak 905 spectrum 1 weight 0.10000E+01 volume 0.91991E-03 ppm1 4.536 ppm2 7.166 CV 1 ASSI { 906} (( segid " " and resid 17 and name HA )) (( segid " " and resid 19 and name HN )) 3.200 1.200 1.200 peak 906 spectrum 1 weight 0.10000E+01 volume 0.17428E-02 ppm1 5.102 ppm2 7.240 CV 1 ASSI { 907} (( segid " " and resid 15 and name HA )) ( segid " " and resid 16 and name HE% ) 3.500 3.500 2.500 peak 907 spectrum 1 weight 0.10000E+01 volume 0.97090E-03 ppm1 4.476 ppm2 6.731 CV 1 ASSI { 908} (( segid " " and resid 32 and name HD1 )) (( segid " " and resid 32 and name HN )) 3.100 1.200 1.200 peak 908 spectrum 1 weight 0.10000E+01 volume 0.20190E-02 ppm1 7.063 ppm2 7.350 CV 1 ASSI { 909} (( segid " " and resid 23 and name HA )) (( segid " " and resid 26 and name HB3 )) 2.700 0.900 0.900 peak 909 spectrum 1 weight 0.10000E+01 volume 0.40352E-02 ppm1 4.180 ppm2 3.706 CV 1 ASSI { 910} (( segid " " and resid 15 and name HA )) (( segid " " and resid 16 and name HB3 )) 3.100 3.100 2.900 peak 910 spectrum 1 weight 0.10000E+01 volume 0.18080E-02 ppm1 4.476 ppm2 2.832 CV 1 ASSI { 914} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 17 and name HB3 )) 3.400 3.400 2.600 peak 914 spectrum 1 weight 0.10000E+01 volume 0.11798E-02 ppm1 2.825 ppm2 2.034 CV 1 ASSI { 918} (( segid " " and resid 10 and name HA )) ( segid " " and resid 23 and name HD1%) 2.300 2.300 3.700 peak 918 spectrum 1 weight 0.10000E+01 volume 0.10608E-01 ppm1 4.535 ppm2 0.978 CV 1 ASSI { 919} (( segid " " and resid 24 and name HA )) ( segid " " and resid 23 and name HD2%) 3.400 1.500 1.500 peak 919 spectrum 1 weight 0.10000E+01 volume 0.10552E-02 ppm1 4.015 ppm2 1.008 CV 1 ASSI { 920} (( segid " " and resid 24 and name HA )) ( segid " " and resid 23 and name HD1%) 3.100 3.100 2.900 peak 920 spectrum 1 weight 0.10000E+01 volume 0.19234E-02 ppm1 4.018 ppm2 0.974 CV 1 ASSI { 921} (( segid " " and resid 23 and name HA )) ( segid " " and resid 22 and name HG2%) 3.200 1.300 1.300 peak 921 spectrum 1 weight 0.10000E+01 volume 0.16791E-02 ppm1 4.182 ppm2 1.067 CV 1 ASSI { 922} (( segid " " and resid 19 and name HB3 )) ( segid " " and resid 21 and name HG2%) 3.500 1.600 1.600 peak 922 spectrum 1 weight 0.10000E+01 volume 0.88875E-03 ppm1 4.180 ppm2 1.229 CV 1 ASSI { 923} (( segid " " and resid 17 and name HA )) (( segid " " and resid 7 and name HB2 )) 2.800 2.800 3.200 peak 923 spectrum 1 weight 0.10000E+01 volume 0.32611E-02 ppm1 5.105 ppm2 1.234 CV 1 ASSI { 924} (( segid " " and resid 17 and name HA )) ( segid " " and resid 22 and name HG2%) 3.000 1.200 1.200 peak 924 spectrum 1 weight 0.10000E+01 volume 0.21918E-02 ppm1 5.102 ppm2 1.066 CV 1 ASSI { 926} (( segid " " and resid 18 and name HA )) ( segid " " and resid 7 and name HD2%) 2.400 2.400 3.600 peak 926 spectrum 1 weight 0.10000E+01 volume 0.85476E-02 ppm1 4.297 ppm2 0.710 CV 1 ASSI { 931} (( segid " " and resid 11 and name HA )) ( segid " " and resid 14 and name HD1%) 2.800 2.800 3.200 peak 931 spectrum 1 weight 0.10000E+01 volume 0.32193E-02 ppm1 3.913 ppm2 0.765 CV 1 ASSI { 932} (( segid " " and resid 11 and name HA )) ( segid " " and resid 14 and name HD2%) 3.200 1.300 1.300 peak 932 spectrum 1 weight 0.10000E+01 volume 0.14737E-02 ppm1 3.912 ppm2 0.852 CV 1 ASSI { 935} (( segid " " and resid 18 and name HE3 )) (( segid " " and resid 7 and name HB2 )) 3.500 3.500 2.500 peak 935 spectrum 1 weight 0.10000E+01 volume 0.90362E-03 ppm1 3.025 ppm2 1.235 CV 1 OR { 935} (( segid " " and resid 18 and name HE2 )) (( segid " " and resid 7 and name HB2 )) ASSI { 936} (( segid " " and resid 18 and name HE3 )) (( segid " " and resid 7 and name HG )) 2.900 1.000 1.000 peak 936 spectrum 1 weight 0.10000E+01 volume 0.31783E-02 ppm1 3.028 ppm2 1.380 CV 1 OR { 936} (( segid " " and resid 18 and name HE2 )) (( segid " " and resid 7 and name HG )) ASSI { 937} (( segid " " and resid 17 and name HG3 )) (( segid " " and resid 23 and name HB2 )) 3.200 1.300 1.300 peak 937 spectrum 1 weight 0.10000E+01 volume 0.14794E-02 ppm1 2.608 ppm2 1.343 CV 1 ASSI { 938} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 23 and name HB2 )) 3.300 1.400 1.400 peak 938 spectrum 1 weight 0.10000E+01 volume 0.12322E-02 ppm1 2.711 ppm2 1.342 CV 1 ASSI { 939} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 20 and name HG2 )) 3.700 1.700 1.700 peak 939 spectrum 1 weight 0.10000E+01 volume 0.69330E-03 ppm1 2.825 ppm2 1.397 CV 1 OR { 939} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 20 and name HG3 )) ASSI { 940} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 7 and name HB3 )) 3.500 3.500 2.500 peak 940 spectrum 1 weight 0.10000E+01 volume 0.94895E-03 ppm1 2.826 ppm2 1.318 CV 1 ASSI { 946} (( segid " " and resid 17 and name HB2 )) ( segid " " and resid 22 and name HG2%) 2.600 0.900 0.900 peak 946 spectrum 1 weight 0.10000E+01 volume 0.53247E-02 ppm1 1.896 ppm2 1.067 CV 1 ASSI { 947} (( segid " " and resid 17 and name HB3 )) ( segid " " and resid 22 and name HG2%) 2.700 0.900 0.900 peak 947 spectrum 1 weight 0.10000E+01 volume 0.45224E-02 ppm1 2.037 ppm2 1.068 CV 1 ASSI { 948} (( segid " " and resid 17 and name HG2 )) ( segid " " and resid 22 and name HG2%) 2.600 2.600 3.400 peak 948 spectrum 1 weight 0.10000E+01 volume 0.51618E-02 ppm1 2.201 ppm2 1.067 CV 1 ASSI { 949} (( segid " " and resid 17 and name HB2 )) ( segid " " and resid 23 and name HD2%) 3.500 1.500 1.500 peak 949 spectrum 1 weight 0.10000E+01 volume 0.90717E-03 ppm1 1.899 ppm2 1.007 CV 1 ASSI { 950} (( segid " " and resid 17 and name HB3 )) ( segid " " and resid 23 and name HD2%) 3.500 1.500 1.500 peak 950 spectrum 1 weight 0.10000E+01 volume 0.10141E-02 ppm1 2.040 ppm2 1.007 CV 1 ASSI { 952} (( segid " " and resid 17 and name HG2 )) ( segid " " and resid 23 and name HD1%) 2.800 1.000 1.000 peak 952 spectrum 1 weight 0.10000E+01 volume 0.36733E-02 ppm1 2.204 ppm2 0.979 CV 1 ASSI { 953} (( segid " " and resid 17 and name HB2 )) ( segid " " and resid 23 and name HD1%) 3.100 3.100 2.900 peak 953 spectrum 1 weight 0.10000E+01 volume 0.19538E-02 ppm1 1.896 ppm2 0.977 CV 1 ASSI { 954} (( segid " " and resid 18 and name HB2 )) ( segid " " and resid 22 and name HD1%) 2.500 2.500 3.500 peak 954 spectrum 1 weight 0.10000E+01 volume 0.75703E-02 ppm1 1.848 ppm2 0.900 CV 1 ASSI { 955} (( segid " " and resid 18 and name HB3 )) ( segid " " and resid 22 and name HD1%) 2.800 1.000 1.000 peak 955 spectrum 1 weight 0.10000E+01 volume 0.33383E-02 ppm1 1.947 ppm2 0.897 CV 1 ASSI { 956} (( segid " " and resid 10 and name HB2 )) ( segid " " and resid 23 and name HD1%) 2.400 2.400 3.600 peak 956 spectrum 1 weight 0.10000E+01 volume 0.90787E-02 ppm1 2.432 ppm2 0.977 CV 1 ASSI { 957} (( segid " " and resid 17 and name HG3 )) ( segid " " and resid 23 and name HD1%) 2.400 2.400 3.600 peak 957 spectrum 1 weight 0.10000E+01 volume 0.93549E-02 ppm1 2.608 ppm2 0.977 CV 1 ASSI { 958} (( segid " " and resid 17 and name HG3 )) ( segid " " and resid 22 and name HG2%) 2.700 2.700 3.300 peak 958 spectrum 1 weight 0.10000E+01 volume 0.42412E-02 ppm1 2.606 ppm2 1.070 CV 1 ASSI { 959} (( segid " " and resid 8 and name HB2 )) ( segid " " and resid 23 and name HD2%) 2.700 0.900 0.900 peak 959 spectrum 1 weight 0.10000E+01 volume 0.44416E-02 ppm1 2.713 ppm2 1.010 CV 1 ASSI { 960} (( segid " " and resid 8 and name HB3 )) ( segid " " and resid 23 and name HD2%) 2.200 2.200 3.800 peak 960 spectrum 1 weight 0.10000E+01 volume 0.15983E-01 ppm1 2.828 ppm2 1.007 CV 1 ASSI { 963} (( segid " " and resid 27 and name HG2 )) ( segid " " and resid 23 and name HD1%) 2.600 2.600 3.400 peak 963 spectrum 1 weight 0.10000E+01 volume 0.57333E-02 ppm1 3.085 ppm2 0.978 CV 1 ASSI { 964} (( segid " " and resid 27 and name HG3 )) ( segid " " and resid 23 and name HD1%) 3.100 3.100 2.900 peak 964 spectrum 1 weight 0.10000E+01 volume 0.21111E-02 ppm1 3.205 ppm2 0.977 CV 1 ASSI { 967} (( segid " " and resid 27 and name HG2 )) ( segid " " and resid 23 and name HD2%) 3.700 1.800 1.800 peak 967 spectrum 1 weight 0.10000E+01 volume 0.61894E-03 ppm1 3.091 ppm2 1.011 CV 1 ASSI { 968} (( segid " " and resid 20 and name HA )) ( segid " " and resid 23 and name HD2%) 2.700 2.700 3.300 peak 968 spectrum 1 weight 0.10000E+01 volume 0.44091E-02 ppm1 3.355 ppm2 1.010 CV 1 ASSI { 969} (( segid " " and resid 26 and name HB2 )) ( segid " " and resid 22 and name HG2%) 3.100 1.200 1.200 peak 969 spectrum 1 weight 0.10000E+01 volume 0.20778E-02 ppm1 3.379 ppm2 1.066 CV 1 ASSI { 970} (( segid " " and resid 18 and name HE2 )) ( segid " " and resid 22 and name HD1%) 3.500 3.500 2.500 peak 970 spectrum 1 weight 0.10000E+01 volume 0.10028E-02 ppm1 3.022 ppm2 0.899 CV 1 OR { 970} (( segid " " and resid 18 and name HE3 )) ( segid " " and resid 22 and name HD1%) ASSI { 972} (( segid " " and resid 5 and name HG2 )) ( segid " " and resid 7 and name HD2%) 3.300 1.400 1.400 peak 972 spectrum 1 weight 0.10000E+01 volume 0.12712E-02 ppm1 1.965 ppm2 0.709 CV 1 OR { 972} (( segid " " and resid 5 and name HG3 )) ( segid " " and resid 7 and name HD2%) ASSI { 974} (( segid " " and resid 11 and name HG2 )) ( segid " " and resid 14 and name HD1%) 3.900 1.900 1.900 peak 974 spectrum 1 weight 0.10000E+01 volume 0.48226E-03 ppm1 1.827 ppm2 0.762 CV 1 ASSI { 978} (( segid " " and resid 24 and name HG3 )) (( segid " " and resid 20 and name HG3 )) 3.700 1.700 1.700 peak 978 spectrum 1 weight 0.10000E+01 volume 0.66922E-03 ppm1 2.531 ppm2 1.402 CV 1 ASSI { 979} (( segid " " and resid 24 and name HG2 )) (( segid " " and resid 20 and name HG3 )) 3.900 1.900 1.900 peak 979 spectrum 1 weight 0.10000E+01 volume 0.48935E-03 ppm1 2.372 ppm2 1.400 CV 1 ASSI { 980} (( segid " " and resid 20 and name HA )) (( segid " " and resid 23 and name HB2 )) 2.900 1.100 1.100 peak 980 spectrum 1 weight 0.10000E+01 volume 0.27484E-02 ppm1 3.355 ppm2 1.341 CV 1 ASSI { 981} (( segid " " and resid 17 and name HB3 )) ( segid " " and resid 23 and name HD1%) 3.000 3.000 3.000 peak 981 spectrum 1 weight 0.10000E+01 volume 0.23348E-02 ppm1 2.040 ppm2 0.977 CV 1 ASSI { 983} (( segid " " and resid 18 and name HD2 )) ( segid " " and resid 7 and name HD2%) 3.400 1.400 1.400 peak 983 spectrum 1 weight 0.10000E+01 volume 0.11012E-02 ppm1 1.709 ppm2 0.709 CV 1 OR { 983} (( segid " " and resid 18 and name HD3 )) ( segid " " and resid 7 and name HD2%) ASSI { 984} ( segid " " and resid 14 and name HD1%) ( segid " " and resid 9 and name HD1%) 2.200 2.200 3.800 peak 984 spectrum 1 weight 0.10000E+01 volume 0.15367E-01 ppm1 0.769 ppm2 -0.138 CV 1 ASSI { 985} (( segid " " and resid 14 and name HG )) ( segid " " and resid 9 and name HD1%) 3.400 1.400 1.400 peak 985 spectrum 1 weight 0.10000E+01 volume 0.11656E-02 ppm1 1.350 ppm2 -0.140 CV 1 ASSI { 987} (( segid " " and resid 14 and name HB3 )) ( segid " " and resid 9 and name HD1%) 3.100 1.200 1.200 peak 987 spectrum 1 weight 0.10000E+01 volume 0.19340E-02 ppm1 2.013 ppm2 -0.139 CV 1 ASSI { 998} (( segid " " and resid 20 and name HA )) (( segid " " and resid 24 and name HN )) 3.200 1.300 1.300 peak 998 spectrum 1 weight 0.10000E+01 volume 0.16777E-02 ppm1 3.353 ppm2 8.377 CV 1 ASSI { 999} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HN )) 6.000 4.500 0.000 peak 999 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.482 ppm2 7.617 CV 1 ASSI { 1000} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HN )) 6.000 4.500 0.000 peak 1000 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.559 ppm2 7.623 CV 1 ASSI { 1001} (( segid " " and resid 27 and name HA )) (( segid " " and resid 26 and name HD2 )) 2.800 0.900 0.900 peak 1001 spectrum 1 weight 0.10000E+01 volume 0.39445E-02 ppm1 4.033 ppm2 7.165 CV 1 ASSI { 1002} (( segid " " and resid 7 and name HA )) ( segid " " and resid 8 and name HD% ) 2.900 1.100 1.100 peak 1002 spectrum 1 weight 0.10000E+01 volume 0.27406E-02 ppm1 4.480 ppm2 6.948 CV 1 ASSI { 1003} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 17 and name HB3 )) 3.500 3.500 2.500 peak 1003 spectrum 1 weight 0.10000E+01 volume 0.92204E-03 ppm1 4.179 ppm2 2.035 CV 1 ASSI { 1005} (( segid " " and resid 27 and name HG3 )) (( segid " " and resid 26 and name HD2 )) 2.800 1.000 1.000 peak 1005 spectrum 1 weight 0.10000E+01 volume 0.32399E-02 ppm1 3.205 ppm2 7.166 CV 1 ASSI { 1006} (( segid " " and resid 27 and name HG2 )) (( segid " " and resid 26 and name HD2 )) 2.700 0.900 0.900 peak 1006 spectrum 1 weight 0.10000E+01 volume 0.41371E-02 ppm1 3.085 ppm2 7.166 CV 1 ASSI { 1008} (( segid " " and resid 23 and name HA )) (( segid " " and resid 26 and name HD2 )) 3.600 1.600 1.600 peak 1008 spectrum 1 weight 0.10000E+01 volume 0.75066E-03 ppm1 4.181 ppm2 7.167 CV 1 ASSI { 1011} (( segid " " and resid 11 and name HB2 )) ( segid " " and resid 14 and name HD1%) 3.800 3.800 2.200 peak 1011 spectrum 1 weight 0.10000E+01 volume 0.59840E-03 ppm1 1.677 ppm2 0.770 CV 1 ASSI { 1014} (( segid " " and resid 14 and name HA )) ( segid " " and resid 9 and name HD1%) 2.800 1.000 1.000 peak 1014 spectrum 1 weight 0.10000E+01 volume 0.33015E-02 ppm1 3.968 ppm2 -0.136 CV 1 ASSI { 1016} (( segid " " and resid 8 and name HB2 )) ( segid " " and resid 23 and name HD1%) 4.000 2.000 2.000 peak 1016 spectrum 1 weight 0.10000E+01 volume 0.40791E-03 ppm1 2.713 ppm2 0.980 CV 1 ASSI { 1017} (( segid " " and resid 8 and name HB3 )) ( segid " " and resid 23 and name HD1%) 3.700 1.700 1.700 peak 1017 spectrum 1 weight 0.10000E+01 volume 0.70392E-03 ppm1 2.826 ppm2 0.979 CV 1 ASSI { 1020} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 20 and name HA )) 2.900 2.900 3.100 peak 1020 spectrum 1 weight 0.10000E+01 volume 0.27718E-02 ppm1 4.176 ppm2 3.362 CV 1 ASSI { 1022} (( segid " " and resid 30 and name HN )) (( segid " " and resid 26 and name HE1 )) 4.000 2.000 2.000 peak 1022 spectrum 1 weight 0.10000E+01 volume 0.40649E-03 ppm1 7.371 ppm2 7.992 CV 1 ASSI { 1024} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 21 and name HN )) 6.000 4.500 0.000 peak 1024 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.839 ppm2 7.996 CV 1 ASSI { 1025} (( segid " " and resid 10 and name HA )) ( segid " " and resid 23 and name HD2%) 3.000 1.100 1.100 peak 1025 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 4.535 ppm2 1.010 CV 1 ASSI { 1026} (( segid " " and resid 20 and name HA )) (( segid " " and resid 23 and name HB3 )) 6.000 4.500 0.000 peak 1026 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.359 ppm2 2.124 CV 1 ASSI { 1027} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HB3 )) 3.100 1.200 1.200 peak 1027 spectrum 1 weight 0.10000E+01 volume 0.18285E-02 ppm1 4.470 ppm2 1.693 CV 1 ASSI { 1028} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HD2 )) 2.700 0.900 0.900 peak 1028 spectrum 1 weight 0.10000E+01 volume 0.41605E-02 ppm1 4.470 ppm2 1.631 CV 1 OR { 1028} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HD3 )) ASSI { 1029} (( segid " " and resid 15 and name HD2 )) (( segid " " and resid 15 and name HN )) 6.000 4.500 0.000 peak 1029 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.627 ppm2 7.621 CV 1 OR { 1029} (( segid " " and resid 15 and name HD3 )) (( segid " " and resid 15 and name HN )) ASSI { 1031} (( segid " " and resid 15 and name HG2 )) (( segid " " and resid 15 and name HN )) 6.000 4.500 0.000 peak 1031 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.400 ppm2 7.622 CV 1 OR { 1031} (( segid " " and resid 15 and name HG3 )) (( segid " " and resid 15 and name HN )) ASSI { 1032} (( segid " " and resid 15 and name HG2 )) (( segid " " and resid 16 and name HN )) 3.700 1.700 1.700 peak 1032 spectrum 1 weight 0.10000E+01 volume 0.69755E-03 ppm1 1.393 ppm2 8.417 CV 1 OR { 1032} (( segid " " and resid 15 and name HG3 )) (( segid " " and resid 16 and name HN )) ASSI { 1033} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 16 and name HN )) 6.000 4.500 0.000 peak 1033 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.695 ppm2 8.418 CV 1 ASSI { 1037} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HG2 )) 6.000 4.500 0.000 peak 1037 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.480 ppm2 1.394 CV 1 OR { 1037} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HG3 )) ASSI { 1038} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HB2 )) 3.200 1.300 1.300 peak 1038 spectrum 1 weight 0.10000E+01 volume 0.15247E-02 ppm1 4.470 ppm2 1.559 CV 1 ASSI { 1039} (( segid " " and resid 9 and name HN )) (( segid " " and resid 8 and name HN )) 4.300 2.300 1.700 peak 1039 spectrum 1 weight 0.10000E+01 volume 0.28964E-03 ppm1 8.319 ppm2 8.558 CV 1 ASSI { 1040} (( segid " " and resid 8 and name HA )) (( segid " " and resid 9 and name HB2 )) 6.000 4.500 0.000 peak 1040 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.547 ppm2 1.085 CV 1
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