NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
13187 | 1u86 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | ambi |
ASSI { 2} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HN )) 2.900 1.100 1.100 peak 2 spectrum 1 weight 0.10000E+01 volume 0.18551E-02 ppm1 4.702 ppm2 9.888 CV 1 ASSI { 3} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HN )) 2.800 1.000 1.000 peak 3 spectrum 1 weight 0.10000E+01 volume 0.25184E-02 ppm1 4.157 ppm2 9.891 CV 1 ASSI { 4} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HN )) 2.800 1.000 1.000 peak 4 spectrum 1 weight 0.10000E+01 volume 0.24212E-02 ppm1 4.081 ppm2 9.887 CV 1 ASSI { 5} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HB2 )) 2.800 1.000 1.000 peak 5 spectrum 1 weight 0.10000E+01 volume 0.26795E-02 ppm1 4.706 ppm2 4.164 CV 1 ASSI { 6} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HB3 )) 2.600 0.800 0.800 peak 6 spectrum 1 weight 0.10000E+01 volume 0.40962E-02 ppm1 4.706 ppm2 4.083 CV 1 ASSI { 7} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HN )) 2.600 0.800 0.800 peak 7 spectrum 1 weight 0.10000E+01 volume 0.41572E-02 ppm1 4.437 ppm2 9.398 CV 1 ASSI { 8} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HN )) 2.000 0.500 0.500 peak 8 spectrum 1 weight 0.10000E+01 volume 0.17956E-01 ppm1 2.701 ppm2 9.398 CV 1 OR { 8} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 12 and name HN )) ASSI { 9} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HB2 )) 2.300 0.700 0.700 peak 9 spectrum 1 weight 0.10000E+01 volume 0.76235E-02 ppm1 4.437 ppm2 2.704 CV 1 OR { 9} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HB3 )) ASSI { 10} (( segid " " and resid 23 and name HA )) (( segid " " and resid 23 and name HN )) 2.500 0.800 0.800 peak 10 spectrum 1 weight 0.10000E+01 volume 0.49120E-02 ppm1 4.314 ppm2 8.881 CV 1 ASSI { 11} (( segid " " and resid 23 and name HA )) (( segid " " and resid 23 and name HB2 )) 2.100 2.100 3.900 peak 11 spectrum 1 weight 0.10000E+01 volume 0.13943E-01 ppm1 4.313 ppm2 2.739 CV 1 ASSI { 12} (( segid " " and resid 23 and name HA )) (( segid " " and resid 23 and name HB3 )) 2.200 0.600 0.600 peak 12 spectrum 1 weight 0.10000E+01 volume 0.12106E-01 ppm1 4.316 ppm2 2.608 CV 1 ASSI { 13} (( segid " " and resid 23 and name HB3 )) (( segid " " and resid 23 and name HN )) 2.600 0.900 0.900 peak 13 spectrum 1 weight 0.10000E+01 volume 0.35316E-02 ppm1 2.610 ppm2 8.880 CV 1 ASSI { 14} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 23 and name HN )) 2.500 0.800 0.800 peak 14 spectrum 1 weight 0.10000E+01 volume 0.50514E-02 ppm1 2.739 ppm2 8.880 CV 1 ASSI { 18} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HB2 )) 2.400 0.700 0.700 peak 18 spectrum 1 weight 0.10000E+01 volume 0.58120E-02 ppm1 4.591 ppm2 3.428 CV 1 ASSI { 19} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HB3 )) 2.600 0.900 0.900 peak 19 spectrum 1 weight 0.10000E+01 volume 0.36288E-02 ppm1 4.595 ppm2 2.853 CV 1 ASSI { 20} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 10 and name HB3 )) 2.000 0.500 0.500 peak 20 spectrum 1 weight 0.10000E+01 volume 0.17564E-01 ppm1 3.432 ppm2 2.855 CV 1 ASSI { 21} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 10 and name HN )) 2.400 0.700 0.700 peak 21 spectrum 1 weight 0.10000E+01 volume 0.62765E-02 ppm1 2.855 ppm2 8.833 CV 1 ASSI { 22} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 10 and name HN )) 2.300 0.700 0.700 peak 22 spectrum 1 weight 0.10000E+01 volume 0.73608E-02 ppm1 3.432 ppm2 8.834 CV 1 ASSI { 23} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HN )) 2.800 1.000 1.000 peak 23 spectrum 1 weight 0.10000E+01 volume 0.23921E-02 ppm1 4.587 ppm2 8.834 CV 1 ASSI { 27} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HN )) 2.600 0.900 0.900 peak 27 spectrum 1 weight 0.10000E+01 volume 0.38393E-02 ppm1 3.649 ppm2 8.708 CV 1 ASSI { 28} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HN )) 2.400 0.700 0.700 peak 28 spectrum 1 weight 0.10000E+01 volume 0.65101E-02 ppm1 4.898 ppm2 8.542 CV 1 ASSI { 29} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HB2 )) 2.200 0.600 0.600 peak 29 spectrum 1 weight 0.10000E+01 volume 0.11175E-01 ppm1 4.897 ppm2 2.926 CV 1 ASSI { 30} (( segid " " and resid 16 and name HA )) (( segid " " and resid 16 and name HB3 )) 2.200 0.600 0.600 peak 30 spectrum 1 weight 0.10000E+01 volume 0.10940E-01 ppm1 4.896 ppm2 2.682 CV 1 ASSI { 31} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 16 and name HB3 )) 1.800 0.400 0.400 peak 31 spectrum 1 weight 0.10000E+01 volume 0.42066E-01 ppm1 2.927 ppm2 2.682 CV 1 ASSI { 32} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 16 and name HN )) 2.400 0.700 0.700 peak 32 spectrum 1 weight 0.10000E+01 volume 0.66480E-02 ppm1 2.928 ppm2 8.542 CV 1 ASSI { 33} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 16 and name HN )) 2.600 2.600 3.400 peak 33 spectrum 1 weight 0.10000E+01 volume 0.43546E-02 ppm1 2.688 ppm2 8.542 CV 1 ASSI { 34} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HB3 )) 2.300 0.600 0.600 peak 34 spectrum 1 weight 0.10000E+01 volume 0.87542E-02 ppm1 4.745 ppm2 3.032 CV 1 OR { 34} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HB2 )) ASSI { 36} (( segid " " and resid 10 and name HA )) (( segid " " and resid 11 and name HN )) 2.300 0.600 0.600 peak 36 spectrum 1 weight 0.10000E+01 volume 0.92608E-02 ppm1 4.601 ppm2 8.198 CV 1 ASSI { 37} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HN )) 2.300 0.700 0.700 peak 37 spectrum 1 weight 0.10000E+01 volume 0.81359E-02 ppm1 3.374 ppm2 8.199 CV 1 ASSI { 39} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HB3 )) 2.000 0.500 0.500 peak 39 spectrum 1 weight 0.10000E+01 volume 0.21613E-01 ppm1 3.374 ppm2 2.888 CV 1 ASSI { 40} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HB3 )) 2.500 0.800 0.800 peak 40 spectrum 1 weight 0.10000E+01 volume 0.48031E-02 ppm1 4.600 ppm2 2.888 CV 1 ASSI { 41} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HB2 )) 2.600 0.800 0.800 peak 41 spectrum 1 weight 0.10000E+01 volume 0.41920E-02 ppm1 4.602 ppm2 3.374 CV 1 ASSI { 42} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HN )) 2.900 1.100 1.100 peak 42 spectrum 1 weight 0.10000E+01 volume 0.20438E-02 ppm1 5.108 ppm2 7.797 CV 1 ASSI { 43} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HN )) 3.400 1.400 1.400 peak 43 spectrum 1 weight 0.10000E+01 volume 0.82839E-03 ppm1 3.763 ppm2 7.792 CV 1 ASSI { 44} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 18 and name HN )) 3.300 1.300 1.300 peak 44 spectrum 1 weight 0.10000E+01 volume 0.97790E-03 ppm1 3.597 ppm2 7.793 CV 1 ASSI { 45} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HB2 )) 2.400 0.700 0.700 peak 45 spectrum 1 weight 0.10000E+01 volume 0.62895E-02 ppm1 5.105 ppm2 3.771 CV 1 ASSI { 46} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HB3 )) 2.300 0.700 0.700 peak 46 spectrum 1 weight 0.10000E+01 volume 0.74914E-02 ppm1 5.108 ppm2 3.603 CV 1 ASSI { 47} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HN )) 2.400 0.700 0.700 peak 47 spectrum 1 weight 0.10000E+01 volume 0.67424E-02 ppm1 4.006 ppm2 7.541 CV 1 ASSI { 49} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 27 and name HN )) 2.400 2.400 3.600 peak 49 spectrum 1 weight 0.10000E+01 volume 0.61777E-02 ppm1 1.550 ppm2 7.541 CV 1 ASSI { 50} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HB2 )) 2.600 0.800 0.800 peak 50 spectrum 1 weight 0.10000E+01 volume 0.43430E-02 ppm1 4.005 ppm2 1.668 CV 1 ASSI { 51} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HB3 )) 2.600 0.800 0.800 peak 51 spectrum 1 weight 0.10000E+01 volume 0.41688E-02 ppm1 4.009 ppm2 1.549 CV 1 ASSI { 52} (( segid " " and resid 31 and name HA )) (( segid " " and resid 31 and name HB3 )) 2.300 0.700 0.700 peak 52 spectrum 1 weight 0.10000E+01 volume 0.84146E-02 ppm1 3.933 ppm2 1.546 CV 1 OR { 52} (( segid " " and resid 31 and name HA )) (( segid " " and resid 31 and name HB2 )) ASSI { 53} (( segid " " and resid 31 and name HA )) (( segid " " and resid 31 and name HN )) 2.400 0.700 0.700 peak 53 spectrum 1 weight 0.10000E+01 volume 0.59789E-02 ppm1 3.935 ppm2 7.511 CV 1 ASSI { 55} (( segid " " and resid 31 and name HB2 )) (( segid " " and resid 31 and name HN )) 2.600 0.800 0.800 peak 55 spectrum 1 weight 0.10000E+01 volume 0.39569E-02 ppm1 1.547 ppm2 7.511 CV 1 ASSI { 57} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HN )) 2.500 0.800 0.800 peak 57 spectrum 1 weight 0.10000E+01 volume 0.48656E-02 ppm1 4.358 ppm2 7.351 CV 1 ASSI { 58} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HN )) 2.500 0.800 0.800 peak 58 spectrum 1 weight 0.10000E+01 volume 0.48394E-02 ppm1 3.325 ppm2 7.351 CV 1 ASSI { 59} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 24 and name HN )) 2.600 0.900 0.900 peak 59 spectrum 1 weight 0.10000E+01 volume 0.38234E-02 ppm1 3.172 ppm2 7.351 CV 1 ASSI { 60} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HB2 )) 2.800 1.000 1.000 peak 60 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 4.360 ppm2 3.328 CV 1 ASSI { 61} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HB3 )) 2.600 0.800 0.800 peak 61 spectrum 1 weight 0.10000E+01 volume 0.41209E-02 ppm1 4.359 ppm2 3.170 CV 1 ASSI { 62} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HN )) 2.600 0.900 0.900 peak 62 spectrum 1 weight 0.10000E+01 volume 0.37508E-02 ppm1 3.978 ppm2 7.315 CV 1 ASSI { 63} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HN )) 2.000 0.500 0.500 peak 63 spectrum 1 weight 0.10000E+01 volume 0.17012E-01 ppm1 1.851 ppm2 7.314 CV 1 ASSI { 64} (( segid " " and resid 30 and name HD3 )) (( segid " " and resid 30 and name HN )) 2.300 0.700 0.700 peak 64 spectrum 1 weight 0.10000E+01 volume 0.72533E-02 ppm1 1.666 ppm2 7.315 CV 1 OR { 64} (( segid " " and resid 30 and name HD2 )) (( segid " " and resid 30 and name HN )) ASSI { 65} (( segid " " and resid 30 and name HG3 )) (( segid " " and resid 30 and name HN )) 2.800 1.000 1.000 peak 65 spectrum 1 weight 0.10000E+01 volume 0.25344E-02 ppm1 1.447 ppm2 7.314 CV 1 OR { 65} (( segid " " and resid 30 and name HG2 )) (( segid " " and resid 30 and name HN )) ASSI { 66} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HB3 )) 2.000 0.500 0.500 peak 66 spectrum 1 weight 0.10000E+01 volume 0.21120E-01 ppm1 3.980 ppm2 1.851 CV 1 OR { 66} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HB2 )) ASSI { 68} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HG3 )) 2.200 0.600 0.600 peak 68 spectrum 1 weight 0.10000E+01 volume 0.11567E-01 ppm1 1.846 ppm2 1.444 CV 1 OR { 68} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HG3 )) OR { 68} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HG2 )) ASSI { 69} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HD2 )) 1.800 0.400 0.400 peak 69 spectrum 1 weight 0.10000E+01 volume 0.34097E-01 ppm1 1.848 ppm2 1.663 CV 1 OR { 69} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HD3 )) OR { 69} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HD3 )) ASSI { 70} (( segid " " and resid 30 and name HD2 )) (( segid " " and resid 30 and name HG3 )) 6.000 4.500 0.300 peak 70 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.665 ppm2 1.452 CV 1 OR { 70} (( segid " " and resid 30 and name HD3 )) (( segid " " and resid 30 and name HG2 )) OR { 70} (( segid " " and resid 30 and name HD3 )) (( segid " " and resid 30 and name HG3 )) ASSI { 73} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 19 and name HN )) 2.800 1.000 1.000 peak 73 spectrum 1 weight 0.10000E+01 volume 0.25620E-02 ppm1 2.809 ppm2 8.746 CV 1 ASSI { 74} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 19 and name HN )) 2.800 2.800 3.200 peak 74 spectrum 1 weight 0.10000E+01 volume 0.27899E-02 ppm1 3.716 ppm2 8.746 CV 1 ASSI { 76} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 29 and name HN )) 2.000 0.500 0.500 peak 76 spectrum 1 weight 0.10000E+01 volume 0.21396E-01 ppm1 2.003 ppm2 8.708 CV 1 ASSI { 77} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HB3 )) 2.200 0.600 0.600 peak 77 spectrum 1 weight 0.10000E+01 volume 0.95932E-02 ppm1 3.651 ppm2 2.001 CV 1 OR { 77} (( segid " " and resid 29 and name HA )) (( segid " " and resid 29 and name HB2 )) ASSI { 78} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HN )) 2.800 1.000 1.000 peak 78 spectrum 1 weight 0.10000E+01 volume 0.25779E-02 ppm1 4.497 ppm2 8.639 CV 1 ASSI { 79} (( segid " " and resid 9 and name HB3 )) (( segid " " and resid 9 and name HN )) 2.500 0.800 0.800 peak 79 spectrum 1 weight 0.10000E+01 volume 0.46667E-02 ppm1 1.996 ppm2 8.639 CV 1 ASSI { 80} (( segid " " and resid 9 and name HG2 )) (( segid " " and resid 9 and name HN )) 3.200 1.200 1.200 peak 80 spectrum 1 weight 0.10000E+01 volume 0.12261E-02 ppm1 2.384 ppm2 8.639 CV 1 ASSI { 81} (( segid " " and resid 9 and name HG3 )) (( segid " " and resid 9 and name HN )) 3.100 3.100 2.900 peak 81 spectrum 1 weight 0.10000E+01 volume 0.14675E-02 ppm1 2.273 ppm2 8.639 CV 1 ASSI { 82} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HB3 )) 2.600 0.900 0.900 peak 82 spectrum 1 weight 0.10000E+01 volume 0.36143E-02 ppm1 4.498 ppm2 1.992 CV 1 ASSI { 83} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HG3 )) 3.000 1.200 1.200 peak 83 spectrum 1 weight 0.10000E+01 volume 0.15444E-02 ppm1 4.490 ppm2 2.270 CV 1 ASSI { 84} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HG2 )) 3.300 1.400 1.400 peak 84 spectrum 1 weight 0.10000E+01 volume 0.86207E-03 ppm1 4.492 ppm2 2.382 CV 1 ASSI { 85} (( segid " " and resid 9 and name HG2 )) (( segid " " and resid 9 and name HG3 )) 1.900 0.500 0.500 peak 85 spectrum 1 weight 0.10000E+01 volume 0.24516E-01 ppm1 2.381 ppm2 2.270 CV 1 ASSI { 86} (( segid " " and resid 9 and name HG2 )) (( segid " " and resid 9 and name HB3 )) 2.800 1.000 1.000 peak 86 spectrum 1 weight 0.10000E+01 volume 0.24386E-02 ppm1 2.386 ppm2 1.995 CV 1 ASSI { 97} (( segid " " and resid 4 and name HA1 )) (( segid " " and resid 4 and name HN )) 2.600 0.800 0.800 peak 97 spectrum 1 weight 0.10000E+01 volume 0.41616E-02 ppm1 3.938 ppm2 8.515 CV 1 OR { 97} (( segid " " and resid 4 and name HA2 )) (( segid " " and resid 4 and name HN )) ASSI { 98} (( segid " " and resid 3 and name HA )) (( segid " " and resid 3 and name HB )) 6.000 4.500 0.300 peak 98 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.411 ppm2 4.287 CV 1 ASSI { 100} (( segid " " and resid 3 and name HA )) ( segid " " and resid 3 and name HG2%) 3.300 1.400 1.400 peak 100 spectrum 1 weight 0.10000E+01 volume 0.91795E-03 ppm1 4.413 ppm2 1.220 CV 1 ASSI { 101} (( segid " " and resid 3 and name HA )) (( segid " " and resid 4 and name HN )) 2.200 0.600 0.600 peak 101 spectrum 1 weight 0.10000E+01 volume 0.10164E-01 ppm1 4.408 ppm2 8.517 CV 1 ASSI { 102} (( segid " " and resid 3 and name HB )) (( segid " " and resid 3 and name HN )) 2.500 0.800 0.800 peak 102 spectrum 1 weight 0.10000E+01 volume 0.44548E-02 ppm1 4.285 ppm2 8.515 CV 1 ASSI { 103} ( segid " " and resid 3 and name HG2%) (( segid " " and resid 3 and name HN )) 3.300 1.400 1.400 peak 103 spectrum 1 weight 0.10000E+01 volume 0.94960E-03 ppm1 1.227 ppm2 8.515 CV 1 ASSI { 110} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HB2 )) 2.900 1.000 1.000 peak 110 spectrum 1 weight 0.10000E+01 volume 0.21134E-02 ppm1 4.486 ppm2 1.520 CV 1 ASSI { 111} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HD3 )) 3.400 1.400 1.400 peak 111 spectrum 1 weight 0.10000E+01 volume 0.84770E-03 ppm1 4.487 ppm2 1.617 CV 1 OR { 111} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HD2 )) ASSI { 112} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HN )) 2.600 0.900 0.900 peak 112 spectrum 1 weight 0.10000E+01 volume 0.37943E-02 ppm1 4.483 ppm2 8.470 CV 1 ASSI { 113} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 6 and name HN )) 3.100 1.200 1.200 peak 113 spectrum 1 weight 0.10000E+01 volume 0.13010E-02 ppm1 1.620 ppm2 8.468 CV 1 OR { 113} (( segid " " and resid 6 and name HD3 )) (( segid " " and resid 6 and name HN )) ASSI { 114} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HN )) 2.700 0.900 0.900 peak 114 spectrum 1 weight 0.10000E+01 volume 0.33226E-02 ppm1 1.513 ppm2 8.470 CV 1 ASSI { 115} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 6 and name HN )) 3.900 1.900 1.900 peak 115 spectrum 1 weight 0.10000E+01 volume 0.35403E-03 ppm1 1.343 ppm2 8.469 CV 1 ASSI { 116} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HG2 )) 2.800 1.000 1.000 peak 116 spectrum 1 weight 0.10000E+01 volume 0.23065E-02 ppm1 4.488 ppm2 1.342 CV 1 ASSI { 117} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HN )) 2.600 0.800 0.800 peak 117 spectrum 1 weight 0.10000E+01 volume 0.40687E-02 ppm1 4.172 ppm2 8.462 CV 1 ASSI { 118} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HN )) 2.300 0.700 0.700 peak 118 spectrum 1 weight 0.10000E+01 volume 0.77222E-02 ppm1 2.888 ppm2 8.198 CV 1 ASSI { 119} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 8 and name HN )) 2.300 0.700 0.700 peak 119 spectrum 1 weight 0.10000E+01 volume 0.72838E-02 ppm1 3.040 ppm2 8.197 CV 1 ASSI { 120} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HN )) 2.700 0.900 0.900 peak 120 spectrum 1 weight 0.10000E+01 volume 0.33487E-02 ppm1 4.746 ppm2 8.198 CV 1 ASSI { 121} (( segid " " and resid 11 and name HA )) (( segid " " and resid 11 and name HN )) 3.000 1.200 1.200 peak 121 spectrum 1 weight 0.10000E+01 volume 0.15183E-02 ppm1 4.667 ppm2 8.199 CV 1 ASSI { 131} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HB )) 2.400 0.700 0.700 peak 131 spectrum 1 weight 0.10000E+01 volume 0.57945E-02 ppm1 4.033 ppm2 1.772 CV 1 ASSI { 132} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HG13)) 3.200 1.200 1.200 peak 132 spectrum 1 weight 0.10000E+01 volume 0.12180E-02 ppm1 4.034 ppm2 1.134 CV 1 ASSI { 133} (( segid " " and resid 5 and name HA )) ( segid " " and resid 5 and name HG2%) 2.200 0.600 0.600 peak 133 spectrum 1 weight 0.10000E+01 volume 0.10675E-01 ppm1 4.033 ppm2 0.859 CV 1 ASSI { 134} (( segid " " and resid 5 and name HB )) (( segid " " and resid 5 and name HG13)) 6.000 4.500 0.300 peak 134 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.774 ppm2 1.134 CV 1 ASSI { 135} (( segid " " and resid 5 and name HB )) ( segid " " and resid 5 and name HG2%) 6.000 4.500 0.300 peak 135 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.772 ppm2 0.859 CV 1 ASSI { 136} (( segid " " and resid 5 and name HG13)) ( segid " " and resid 5 and name HG2%) 6.000 4.500 0.300 peak 136 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.139 ppm2 0.857 CV 1 ASSI { 137} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HN )) 2.800 1.000 1.000 peak 137 spectrum 1 weight 0.10000E+01 volume 0.24299E-02 ppm1 4.034 ppm2 8.101 CV 1 ASSI { 138} (( segid " " and resid 5 and name HB )) (( segid " " and resid 5 and name HN )) 2.300 0.600 0.600 peak 138 spectrum 1 weight 0.10000E+01 volume 0.92710E-02 ppm1 1.772 ppm2 8.101 CV 1 ASSI { 139} (( segid " " and resid 5 and name HG13)) (( segid " " and resid 5 and name HN )) 2.900 1.000 1.000 peak 139 spectrum 1 weight 0.10000E+01 volume 0.22600E-02 ppm1 1.134 ppm2 8.102 CV 1 ASSI { 140} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 5 and name HN )) 3.100 1.200 1.200 peak 140 spectrum 1 weight 0.10000E+01 volume 0.12663E-02 ppm1 0.860 ppm2 8.102 CV 1 ASSI { 141} (( segid " " and resid 21 and name HD2 )) (( segid " " and resid 21 and name HD3 )) 1.800 0.400 0.400 peak 141 spectrum 1 weight 0.10000E+01 volume 0.35374E-01 ppm1 3.146 ppm2 2.637 CV 1 ASSI { 142} (( segid " " and resid 21 and name HD3 )) (( segid " " and resid 21 and name HG2 )) 2.500 0.800 0.800 peak 142 spectrum 1 weight 0.10000E+01 volume 0.45709E-02 ppm1 2.638 ppm2 1.580 CV 1 ASSI { 143} (( segid " " and resid 21 and name HD2 )) (( segid " " and resid 21 and name HG2 )) 2.200 0.600 0.600 peak 143 spectrum 1 weight 0.10000E+01 volume 0.10230E-01 ppm1 3.155 ppm2 1.576 CV 1 ASSI { 144} (( segid " " and resid 21 and name HD3 )) (( segid " " and resid 21 and name HG3 )) 2.700 0.900 0.900 peak 144 spectrum 1 weight 0.10000E+01 volume 0.29916E-02 ppm1 2.636 ppm2 1.408 CV 1 ASSI { 145} (( segid " " and resid 21 and name HD2 )) (( segid " " and resid 21 and name HG3 )) 2.200 0.600 0.600 peak 145 spectrum 1 weight 0.10000E+01 volume 0.10589E-01 ppm1 3.140 ppm2 1.406 CV 1 ASSI { 146} (( segid " " and resid 21 and name HB3 )) (( segid " " and resid 21 and name HE )) 3.300 1.400 1.400 peak 146 spectrum 1 weight 0.10000E+01 volume 0.94394E-03 ppm1 1.091 ppm2 8.086 CV 1 ASSI { 147} (( segid " " and resid 21 and name HD3 )) (( segid " " and resid 21 and name HE )) 2.500 0.800 0.800 peak 147 spectrum 1 weight 0.10000E+01 volume 0.47930E-02 ppm1 2.635 ppm2 8.088 CV 1 ASSI { 148} (( segid " " and resid 21 and name HD2 )) (( segid " " and resid 21 and name HE )) 2.600 0.900 0.900 peak 148 spectrum 1 weight 0.10000E+01 volume 0.38059E-02 ppm1 3.144 ppm2 8.087 CV 1 ASSI { 149} (( segid " " and resid 21 and name HG2 )) (( segid " " and resid 21 and name HE )) 3.000 1.100 1.100 peak 149 spectrum 1 weight 0.10000E+01 volume 0.18072E-02 ppm1 1.580 ppm2 8.086 CV 1 ASSI { 150} (( segid " " and resid 21 and name HG3 )) (( segid " " and resid 21 and name HE )) 3.600 1.600 1.600 peak 150 spectrum 1 weight 0.10000E+01 volume 0.55710E-03 ppm1 1.403 ppm2 8.087 CV 1 ASSI { 157} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HN )) 2.400 0.700 0.700 peak 157 spectrum 1 weight 0.10000E+01 volume 0.62474E-02 ppm1 4.014 ppm2 7.965 CV 1 ASSI { 158} (( segid " " and resid 26 and name HA )) ( segid " " and resid 26 and name HB% ) 2.500 0.800 0.800 peak 158 spectrum 1 weight 0.10000E+01 volume 0.51413E-02 ppm1 4.015 ppm2 1.444 CV 1 ASSI { 160} ( segid " " and resid 26 and name HB% ) (( segid " " and resid 26 and name HN )) 2.300 0.600 0.600 peak 160 spectrum 1 weight 0.10000E+01 volume 0.93247E-02 ppm1 1.443 ppm2 7.965 CV 1 ASSI { 161} (( segid " " and resid 34 and name HA )) (( segid " " and resid 34 and name HN )) 2.100 2.100 3.900 peak 161 spectrum 1 weight 0.10000E+01 volume 0.14049E-01 ppm1 4.412 ppm2 7.856 CV 1 ASSI { 162} (( segid " " and resid 34 and name HA )) (( segid " " and resid 34 and name HB3 )) 2.300 0.700 0.700 peak 162 spectrum 1 weight 0.10000E+01 volume 0.81780E-02 ppm1 4.413 ppm2 1.701 CV 1 OR { 162} (( segid " " and resid 34 and name HA )) (( segid " " and resid 34 and name HB2 )) ASSI { 163} (( segid " " and resid 34 and name HA )) (( segid " " and resid 34 and name HG )) 2.600 0.800 0.800 peak 163 spectrum 1 weight 0.10000E+01 volume 0.41224E-02 ppm1 4.415 ppm2 1.627 CV 1 ASSI { 164} (( segid " " and resid 34 and name HA )) ( segid " " and resid 34 and name HD1%) 3.100 1.200 1.200 peak 164 spectrum 1 weight 0.10000E+01 volume 0.14951E-02 ppm1 4.412 ppm2 0.917 CV 1 OR { 164} (( segid " " and resid 34 and name HA )) ( segid " " and resid 34 and name HD2%) ASSI { 165} (( segid " " and resid 34 and name HB3 )) ( segid " " and resid 34 and name HD1%) 6.000 4.500 0.300 peak 165 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.703 ppm2 0.917 CV 1 OR { 165} (( segid " " and resid 34 and name HB2 )) ( segid " " and resid 34 and name HD2%) ASSI { 166} (( segid " " and resid 34 and name HG )) ( segid " " and resid 34 and name HD1%) 6.000 4.500 0.300 peak 166 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.624 ppm2 0.917 CV 1 OR { 166} (( segid " " and resid 34 and name HG )) ( segid " " and resid 34 and name HD2%) ASSI { 167} ( segid " " and resid 34 and name HD2%) (( segid " " and resid 34 and name HN )) 2.900 1.100 1.100 peak 167 spectrum 1 weight 0.10000E+01 volume 0.18826E-02 ppm1 0.915 ppm2 7.856 CV 1 OR { 167} ( segid " " and resid 34 and name HD1%) (( segid " " and resid 34 and name HN )) ASSI { 168} (( segid " " and resid 34 and name HG )) (( segid " " and resid 34 and name HN )) 3.000 1.100 1.100 peak 168 spectrum 1 weight 0.10000E+01 volume 0.17128E-02 ppm1 1.627 ppm2 7.855 CV 1 ASSI { 169} (( segid " " and resid 34 and name HB2 )) (( segid " " and resid 34 and name HN )) 2.400 0.700 0.700 peak 169 spectrum 1 weight 0.10000E+01 volume 0.61415E-02 ppm1 1.699 ppm2 7.856 CV 1 OR { 169} (( segid " " and resid 34 and name HB3 )) (( segid " " and resid 34 and name HN )) ASSI { 171} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HB )) 3.100 1.200 1.200 peak 171 spectrum 1 weight 0.10000E+01 volume 0.14515E-02 ppm1 4.056 ppm2 2.105 CV 1 ASSI { 172} (( segid " " and resid 35 and name HA )) ( segid " " and resid 35 and name HG2%) 3.400 1.400 1.400 peak 172 spectrum 1 weight 0.10000E+01 volume 0.80502E-03 ppm1 4.059 ppm2 0.924 CV 1 ASSI { 173} (( segid " " and resid 35 and name HB )) ( segid " " and resid 35 and name HG2%) 6.000 4.500 0.300 peak 173 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.105 ppm2 0.924 CV 1 ASSI { 174} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HN )) 2.900 1.000 1.000 peak 174 spectrum 1 weight 0.10000E+01 volume 0.20844E-02 ppm1 4.060 ppm2 7.681 CV 1 ASSI { 175} (( segid " " and resid 35 and name HB )) (( segid " " and resid 35 and name HN )) 2.900 1.100 1.100 peak 175 spectrum 1 weight 0.10000E+01 volume 0.20031E-02 ppm1 2.102 ppm2 7.682 CV 1 ASSI { 182} (( segid " " and resid 30 and name HE2 )) ( segid " " and resid 30 and name HZ% ) 3.500 3.500 2.500 peak 182 spectrum 1 weight 0.10000E+01 volume 0.64768E-03 ppm1 2.943 ppm2 7.630 CV 1 OR { 182} (( segid " " and resid 30 and name HE3 )) ( segid " " and resid 30 and name HZ% ) ASSI { 183} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HD3 )) 3.000 1.100 1.100 peak 183 spectrum 1 weight 0.10000E+01 volume 0.18406E-02 ppm1 3.982 ppm2 1.662 CV 1 OR { 183} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HD2 )) ASSI { 184} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HG2 )) 2.900 1.000 1.000 peak 184 spectrum 1 weight 0.10000E+01 volume 0.20626E-02 ppm1 3.982 ppm2 1.446 CV 1 ASSI { 186} (( segid " " and resid 30 and name HE2 )) (( segid " " and resid 30 and name HD2 )) 2.200 0.600 0.600 peak 186 spectrum 1 weight 0.10000E+01 volume 0.10882E-01 ppm1 2.948 ppm2 1.673 CV 1 OR { 186} (( segid " " and resid 30 and name HE3 )) (( segid " " and resid 30 and name HD3 )) OR { 186} (( segid " " and resid 30 and name HE2 )) (( segid " " and resid 30 and name HD3 )) ASSI { 187} (( segid " " and resid 30 and name HE3 )) (( segid " " and resid 30 and name HG2 )) 2.400 0.700 0.700 peak 187 spectrum 1 weight 0.10000E+01 volume 0.65537E-02 ppm1 2.950 ppm2 1.454 CV 1 OR { 187} (( segid " " and resid 30 and name HE2 )) (( segid " " and resid 30 and name HG3 )) OR { 187} (( segid " " and resid 30 and name HE3 )) (( segid " " and resid 30 and name HG3 )) ASSI { 188} (( segid " " and resid 30 and name HE3 )) (( segid " " and resid 30 and name HB3 )) 3.500 1.600 1.600 peak 188 spectrum 1 weight 0.10000E+01 volume 0.60965E-03 ppm1 2.955 ppm2 1.860 CV 1 OR { 188} (( segid " " and resid 30 and name HE2 )) (( segid " " and resid 30 and name HB3 )) OR { 188} (( segid " " and resid 30 and name HE3 )) (( segid " " and resid 30 and name HB2 )) ASSI { 189} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HE3 )) 3.800 1.800 1.800 peak 189 spectrum 1 weight 0.10000E+01 volume 0.41209E-03 ppm1 3.976 ppm2 2.949 CV 1 OR { 189} (( segid " " and resid 30 and name HA )) (( segid " " and resid 30 and name HE2 )) ASSI { 194} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HN )) 2.800 1.000 1.000 peak 194 spectrum 1 weight 0.10000E+01 volume 0.24662E-02 ppm1 4.617 ppm2 7.483 CV 1 ASSI { 195} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HB3 )) 2.500 0.800 0.800 peak 195 spectrum 1 weight 0.10000E+01 volume 0.49570E-02 ppm1 4.613 ppm2 1.093 CV 1 ASSI { 197} (( segid " " and resid 21 and name HB2 )) (( segid " " and resid 21 and name HB3 )) 2.300 0.700 0.700 peak 197 spectrum 1 weight 0.10000E+01 volume 0.82041E-02 ppm1 2.018 ppm2 1.093 CV 1 ASSI { 199} (( segid " " and resid 21 and name HG2 )) (( segid " " and resid 21 and name HG3 )) 6.000 4.500 0.300 peak 199 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.574 ppm2 1.402 CV 1 ASSI { 200} (( segid " " and resid 21 and name HB2 )) (( segid " " and resid 21 and name HG3 )) 6.000 4.500 0.300 peak 200 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.020 ppm2 1.402 CV 1 ASSI { 201} (( segid " " and resid 21 and name HB2 )) (( segid " " and resid 21 and name HG2 )) 6.000 4.500 0.300 peak 201 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.015 ppm2 1.573 CV 1 ASSI { 202} (( segid " " and resid 22 and name HA )) ( segid " " and resid 25 and name HD2%) 2.400 0.700 0.700 peak 202 spectrum 1 weight 0.10000E+01 volume 0.70632E-02 ppm1 3.145 ppm2 1.094 CV 1 ASSI { 203} (( segid " " and resid 21 and name HD3 )) (( segid " " and resid 21 and name HB3 )) 3.100 1.200 1.200 peak 203 spectrum 1 weight 0.10000E+01 volume 0.13607E-02 ppm1 2.638 ppm2 1.092 CV 1 ASSI { 204} (( segid " " and resid 21 and name HD2 )) (( segid " " and resid 21 and name HB2 )) 2.500 2.500 3.500 peak 204 spectrum 1 weight 0.10000E+01 volume 0.55289E-02 ppm1 3.146 ppm2 2.024 CV 1 ASSI { 205} (( segid " " and resid 21 and name HD3 )) (( segid " " and resid 21 and name HB2 )) 6.000 4.500 0.300 peak 205 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.643 ppm2 2.026 CV 1 ASSI { 206} (( segid " " and resid 21 and name HG3 )) (( segid " " and resid 21 and name HB3 )) 6.000 4.500 0.300 peak 206 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.407 ppm2 1.093 CV 1 ASSI { 207} (( segid " " and resid 21 and name HG2 )) (( segid " " and resid 21 and name HB3 )) 2.600 0.900 0.900 peak 207 spectrum 1 weight 0.10000E+01 volume 0.38625E-02 ppm1 1.574 ppm2 1.090 CV 1 ASSI { 208} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HG3 )) 3.000 1.100 1.100 peak 208 spectrum 1 weight 0.10000E+01 volume 0.18202E-02 ppm1 4.615 ppm2 1.402 CV 1 ASSI { 209} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HG2 )) 2.800 1.000 1.000 peak 209 spectrum 1 weight 0.10000E+01 volume 0.23210E-02 ppm1 4.610 ppm2 1.573 CV 1 ASSI { 210} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HB2 )) 2.500 0.800 0.800 peak 210 spectrum 1 weight 0.10000E+01 volume 0.51022E-02 ppm1 4.615 ppm2 2.016 CV 1 ASSI { 211} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HD3 )) 6.000 4.500 0.300 peak 211 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.613 ppm2 2.636 CV 1 ASSI { 212} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HD2 )) 2.700 2.700 3.300 peak 212 spectrum 1 weight 0.10000E+01 volume 0.34169E-02 ppm1 4.617 ppm2 3.145 CV 1 ASSI { 213} (( segid " " and resid 21 and name HB2 )) (( segid " " and resid 21 and name HN )) 3.400 1.400 1.400 peak 213 spectrum 1 weight 0.10000E+01 volume 0.80706E-03 ppm1 2.023 ppm2 7.483 CV 1 ASSI { 214} (( segid " " and resid 21 and name HG3 )) (( segid " " and resid 21 and name HN )) 3.100 1.200 1.200 peak 214 spectrum 1 weight 0.10000E+01 volume 0.14272E-02 ppm1 1.404 ppm2 7.483 CV 1 ASSI { 215} (( segid " " and resid 21 and name HG2 )) (( segid " " and resid 21 and name HN )) 3.200 1.300 1.300 peak 215 spectrum 1 weight 0.10000E+01 volume 0.11786E-02 ppm1 1.574 ppm2 7.483 CV 1 ASSI { 216} (( segid " " and resid 21 and name HB2 )) (( segid " " and resid 21 and name HE )) 2.500 2.500 3.500 peak 216 spectrum 1 weight 0.10000E+01 volume 0.51283E-02 ppm1 2.029 ppm2 8.087 CV 1 ASSI { 217} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HB3 )) 3.400 1.400 1.400 peak 217 spectrum 1 weight 0.10000E+01 volume 0.81562E-03 ppm1 4.407 ppm2 1.991 CV 1 OR { 217} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HB2 )) ASSI { 218} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HG3 )) 2.800 0.900 0.900 peak 218 spectrum 1 weight 0.10000E+01 volume 0.27884E-02 ppm1 4.407 ppm2 2.224 CV 1 ASSI { 219} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HG2 )) 2.700 0.900 0.900 peak 219 spectrum 1 weight 0.10000E+01 volume 0.29800E-02 ppm1 4.407 ppm2 2.592 CV 1 ASSI { 220} (( segid " " and resid 33 and name HG2 )) (( segid " " and resid 33 and name HG3 )) 2.200 0.600 0.600 peak 220 spectrum 1 weight 0.10000E+01 volume 0.12117E-01 ppm1 2.592 ppm2 2.222 CV 1 ASSI { 221} (( segid " " and resid 33 and name HG2 )) (( segid " " and resid 33 and name HB3 )) 2.400 0.700 0.700 peak 221 spectrum 1 weight 0.10000E+01 volume 0.63635E-02 ppm1 2.596 ppm2 1.992 CV 1 OR { 221} (( segid " " and resid 33 and name HG2 )) (( segid " " and resid 33 and name HB2 )) ASSI { 222} (( segid " " and resid 33 and name HG3 )) (( segid " " and resid 33 and name HB2 )) 6.000 4.500 0.300 peak 222 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.228 ppm2 2.000 CV 1 OR { 222} (( segid " " and resid 33 and name HG3 )) (( segid " " and resid 33 and name HB3 )) ASSI { 223} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 33 and name HN )) 2.200 0.600 0.600 peak 223 spectrum 1 weight 0.10000E+01 volume 0.10506E-01 ppm1 1.993 ppm2 7.298 CV 1 OR { 223} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 33 and name HN )) ASSI { 224} (( segid " " and resid 33 and name HG3 )) (( segid " " and resid 33 and name HN )) 2.600 0.900 0.900 peak 224 spectrum 1 weight 0.10000E+01 volume 0.37377E-02 ppm1 2.225 ppm2 7.298 CV 1 ASSI { 225} (( segid " " and resid 33 and name HG2 )) (( segid " " and resid 33 and name HN )) 2.400 0.700 0.700 peak 225 spectrum 1 weight 0.10000E+01 volume 0.66858E-02 ppm1 2.590 ppm2 7.299 CV 1 ASSI { 226} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HN )) 2.400 0.700 0.700 peak 226 spectrum 1 weight 0.10000E+01 volume 0.66205E-02 ppm1 4.402 ppm2 7.297 CV 1 ASSI { 241} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HB2 )) 2.300 0.700 0.700 peak 241 spectrum 1 weight 0.10000E+01 volume 0.84204E-02 ppm1 3.384 ppm2 1.971 CV 1 ASSI { 242} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HN )) 2.500 0.800 0.800 peak 242 spectrum 1 weight 0.10000E+01 volume 0.48017E-02 ppm1 3.386 ppm2 7.111 CV 1 ASSI { 243} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HN )) 2.300 2.300 3.700 peak 243 spectrum 1 weight 0.10000E+01 volume 0.79602E-02 ppm1 1.970 ppm2 7.111 CV 1 ASSI { 252} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HN )) 2.300 0.600 0.600 peak 252 spectrum 1 weight 0.10000E+01 volume 0.91723E-02 ppm1 3.944 ppm2 6.966 CV 1 ASSI { 255} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HN )) 2.500 0.800 0.800 peak 255 spectrum 1 weight 0.10000E+01 volume 0.50775E-02 ppm1 0.589 ppm2 6.965 CV 1 ASSI { 260} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HN )) 2.600 0.900 0.900 peak 260 spectrum 1 weight 0.10000E+01 volume 0.36840E-02 ppm1 4.113 ppm2 7.436 CV 1 ASSI { 261} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HN )) 2.200 0.600 0.600 peak 261 spectrum 1 weight 0.10000E+01 volume 0.10138E-01 ppm1 3.089 ppm2 7.436 CV 1 ASSI { 262} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 28 and name HN )) 2.600 0.900 0.900 peak 262 spectrum 1 weight 0.10000E+01 volume 0.36230E-02 ppm1 2.880 ppm2 7.436 CV 1 ASSI { 263} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HB3 )) 2.000 0.500 0.500 peak 263 spectrum 1 weight 0.10000E+01 volume 0.20859E-01 ppm1 3.089 ppm2 2.879 CV 1 ASSI { 265} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HB2 )) 2.500 0.800 0.800 peak 265 spectrum 1 weight 0.10000E+01 volume 0.53155E-02 ppm1 4.112 ppm2 3.089 CV 1 ASSI { 274} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HD2 )) 3.300 1.400 1.400 peak 274 spectrum 1 weight 0.10000E+01 volume 0.94002E-03 ppm1 4.211 ppm2 3.719 CV 1 ASSI { 275} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HD3 )) 3.300 1.300 1.300 peak 275 spectrum 1 weight 0.10000E+01 volume 0.99227E-03 ppm1 4.209 ppm2 3.646 CV 1 ASSI { 276} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HB2 )) 2.200 0.600 0.600 peak 276 spectrum 1 weight 0.10000E+01 volume 0.10821E-01 ppm1 4.212 ppm2 2.013 CV 1 ASSI { 277} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HG2 )) 3.000 1.100 1.100 peak 277 spectrum 1 weight 0.10000E+01 volume 0.17723E-02 ppm1 4.215 ppm2 1.867 CV 1 ASSI { 278} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HG3 )) 3.000 1.100 1.100 peak 278 spectrum 1 weight 0.10000E+01 volume 0.18159E-02 ppm1 4.204 ppm2 1.798 CV 1 ASSI { 279} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 7 and name HG3 )) 2.500 0.800 0.800 peak 279 spectrum 1 weight 0.10000E+01 volume 0.44983E-02 ppm1 3.730 ppm2 1.798 CV 1 ASSI { 281} (( segid " " and resid 7 and name HD3 )) (( segid " " and resid 7 and name HG2 )) 2.700 0.900 0.900 peak 281 spectrum 1 weight 0.10000E+01 volume 0.31760E-02 ppm1 3.655 ppm2 1.873 CV 1 ASSI { 282} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 7 and name HG2 )) 2.800 1.000 1.000 peak 282 spectrum 1 weight 0.10000E+01 volume 0.27115E-02 ppm1 3.729 ppm2 1.873 CV 1 ASSI { 283} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HB3 )) 2.400 0.700 0.700 peak 283 spectrum 1 weight 0.10000E+01 volume 0.69035E-02 ppm1 4.208 ppm2 1.280 CV 1 ASSI { 284} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 6 and name HB3 )) 2.700 0.900 0.900 peak 284 spectrum 1 weight 0.10000E+01 volume 0.29902E-02 ppm1 3.727 ppm2 1.275 CV 1 ASSI { 285} (( segid " " and resid 7 and name HD3 )) (( segid " " and resid 6 and name HB3 )) 2.700 0.900 0.900 peak 285 spectrum 1 weight 0.10000E+01 volume 0.31266E-02 ppm1 3.653 ppm2 1.274 CV 1 ASSI { 286} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 7 and name HB3 )) 1.900 0.500 0.500 peak 286 spectrum 1 weight 0.10000E+01 volume 0.25808E-01 ppm1 2.016 ppm2 1.279 CV 1 ASSI { 287} (( segid " " and resid 7 and name HG2 )) (( segid " " and resid 7 and name HB3 )) 6.000 4.500 0.300 peak 287 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.868 ppm2 1.283 CV 1 ASSI { 288} (( segid " " and resid 7 and name HG3 )) (( segid " " and resid 7 and name HB3 )) 6.000 4.500 0.300 peak 288 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.802 ppm2 1.281 CV 1 ASSI { 291} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HB3 )) 6.000 4.500 0.300 peak 291 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.159 ppm2 4.082 CV 1 ASSI { 292} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 23 and name HB3 )) 6.000 4.500 0.300 peak 292 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.736 ppm2 2.608 CV 1 ASSI { 293} (( segid " " and resid 9 and name HG3 )) (( segid " " and resid 9 and name HB3 )) 6.000 4.500 0.300 peak 293 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.271 ppm2 1.995 CV 1 ASSI { 294} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HB3 )) 6.000 4.500 0.300 peak 294 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.763 ppm2 3.598 CV 1 ASSI { 295} (( segid " " and resid 35 and name HA )) ( segid " " and resid 35 and name HG1%) 3.700 1.700 1.700 peak 295 spectrum 1 weight 0.10000E+01 volume 0.49976E-03 ppm1 4.060 ppm2 0.909 CV 1 ASSI { 296} (( segid " " and resid 35 and name HB )) ( segid " " and resid 35 and name HG1%) 6.000 4.500 0.300 peak 296 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.106 ppm2 0.909 CV 1 ASSI { 297} ( segid " " and resid 35 and name HG2%) (( segid " " and resid 35 and name HN )) 3.100 1.200 1.200 peak 297 spectrum 1 weight 0.10000E+01 volume 0.14131E-02 ppm1 0.910 ppm2 7.681 CV 1 ASSI { 298} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HB3 )) 6.000 4.500 0.300 peak 298 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 3.327 ppm2 3.170 CV 1 ASSI { 299} (( segid " " and resid 12 and name HD1 )) (( segid " " and resid 12 and name HE1 )) 2.100 0.600 0.600 peak 299 spectrum 1 weight 0.10000E+01 volume 0.13803E-01 ppm1 6.958 ppm2 10.071 CV 1 ASSI { 301} (( segid " " and resid 19 and name HZ )) ( segid " " and resid 19 and name HE% ) 2.100 0.500 0.500 peak 301 spectrum 1 weight 0.10000E+01 volume 0.14820E-01 ppm1 6.344 ppm2 6.932 CV 1 ASSI { 302} (( segid " " and resid 19 and name HZ )) ( segid " " and resid 19 and name HD% ) 3.000 1.100 1.100 peak 302 spectrum 1 weight 0.10000E+01 volume 0.17070E-02 ppm1 6.346 ppm2 7.435 CV 1 ASSI { 303} ( segid " " and resid 19 and name HE% ) ( segid " " and resid 19 and name HD% ) 2.000 0.500 0.500 peak 303 spectrum 1 weight 0.10000E+01 volume 0.19465E-01 ppm1 6.931 ppm2 7.433 CV 1 ASSI { 304} (( segid " " and resid 12 and name HZ3 )) (( segid " " and resid 12 and name HZ2 )) 2.700 2.700 3.300 peak 304 spectrum 1 weight 0.10000E+01 volume 0.34285E-02 ppm1 7.086 ppm2 7.497 CV 1 ASSI { 305} (( segid " " and resid 12 and name HH2 )) (( segid " " and resid 12 and name HZ2 )) 2.100 0.500 0.500 peak 305 spectrum 1 weight 0.10000E+01 volume 0.16083E-01 ppm1 7.161 ppm2 7.497 CV 1 ASSI { 306} (( segid " " and resid 12 and name HZ3 )) (( segid " " and resid 12 and name HE3 )) 2.000 0.500 0.500 peak 306 spectrum 1 weight 0.10000E+01 volume 0.19712E-01 ppm1 7.086 ppm2 7.401 CV 1 ASSI { 307} (( segid " " and resid 12 and name HH2 )) (( segid " " and resid 12 and name HE3 )) 2.200 2.200 3.800 peak 307 spectrum 1 weight 0.10000E+01 volume 0.11522E-01 ppm1 7.160 ppm2 7.401 CV 1 ASSI { 308} (( segid " " and resid 12 and name HZ2 )) (( segid " " and resid 12 and name HE1 )) 2.300 0.700 0.700 peak 308 spectrum 1 weight 0.10000E+01 volume 0.72345E-02 ppm1 7.495 ppm2 10.071 CV 1 ASSI { 309} (( segid " " and resid 12 and name HH2 )) (( segid " " and resid 12 and name HE1 )) 3.400 3.400 2.600 peak 309 spectrum 1 weight 0.10000E+01 volume 0.78049E-03 ppm1 7.162 ppm2 10.071 CV 1 ASSI { 310} (( segid " " and resid 32 and name HN )) (( segid " " and resid 31 and name HN )) 3.100 1.200 1.200 peak 310 spectrum 1 weight 0.10000E+01 volume 0.12592E-02 ppm1 6.956 ppm2 7.497 CV 1 ASSI { 311} (( segid " " and resid 12 and name HZ3 )) (( segid " " and resid 12 and name HH2 )) 1.900 1.900 4.100 peak 311 spectrum 1 weight 0.10000E+01 volume 0.27870E-01 ppm1 7.084 ppm2 7.162 CV 1 ASSI { 331} (( segid " " and resid 5 and name HG12)) ( segid " " and resid 5 and name HG2%) 6.000 4.500 0.300 peak 331 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.430 ppm2 0.854 CV 1 ASSI { 332} (( segid " " and resid 5 and name HG12)) (( segid " " and resid 5 and name HG13)) 6.000 4.500 0.300 peak 332 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.435 ppm2 1.136 CV 1 ASSI { 333} (( segid " " and resid 5 and name HB )) (( segid " " and resid 5 and name HG12)) 6.000 4.500 0.300 peak 333 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.778 ppm2 1.434 CV 1 ASSI { 334} (( segid " " and resid 5 and name HG12)) (( segid " " and resid 5 and name HN )) 3.200 1.300 1.300 peak 334 spectrum 1 weight 0.10000E+01 volume 0.11743E-02 ppm1 1.429 ppm2 8.102 CV 1 ASSI { 335} (( segid " " and resid 6 and name HE3 )) (( segid " " and resid 6 and name HN )) 3.800 1.800 1.800 peak 335 spectrum 1 weight 0.10000E+01 volume 0.39192E-03 ppm1 2.934 ppm2 8.469 CV 1 OR { 335} (( segid " " and resid 6 and name HE2 )) (( segid " " and resid 6 and name HN )) ASSI { 336} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HN )) 3.500 1.600 1.600 peak 336 spectrum 1 weight 0.10000E+01 volume 0.62373E-03 ppm1 1.273 ppm2 8.470 CV 1 ASSI { 337} (( segid " " and resid 6 and name HA )) (( segid " " and resid 5 and name HA )) 6.000 4.500 0.300 peak 337 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.487 ppm2 4.037 CV 1 ASSI { 338} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HE3 )) 3.900 1.900 1.900 peak 338 spectrum 1 weight 0.10000E+01 volume 0.33516E-03 ppm1 4.481 ppm2 2.930 CV 1 OR { 338} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HE2 )) ASSI { 339} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HB3 )) 2.700 0.900 0.900 peak 339 spectrum 1 weight 0.10000E+01 volume 0.33545E-02 ppm1 4.482 ppm2 1.275 CV 1 ASSI { 340} (( segid " " and resid 6 and name HE2 )) (( segid " " and resid 6 and name HD2 )) 2.500 0.800 0.800 peak 340 spectrum 1 weight 0.10000E+01 volume 0.44707E-02 ppm1 2.935 ppm2 1.615 CV 1 OR { 340} (( segid " " and resid 6 and name HE3 )) (( segid " " and resid 6 and name HD3 )) OR { 340} (( segid " " and resid 6 and name HE2 )) (( segid " " and resid 6 and name HD3 )) ASSI { 341} (( segid " " and resid 6 and name HE3 )) (( segid " " and resid 6 and name HB2 )) 3.300 1.400 1.400 peak 341 spectrum 1 weight 0.10000E+01 volume 0.86047E-03 ppm1 2.937 ppm2 1.521 CV 1 OR { 341} (( segid " " and resid 6 and name HE2 )) (( segid " " and resid 6 and name HB2 )) ASSI { 342} (( segid " " and resid 6 and name HE3 )) (( segid " " and resid 6 and name HG3 )) 2.700 0.900 0.900 peak 342 spectrum 1 weight 0.10000E+01 volume 0.34822E-02 ppm1 2.933 ppm2 1.345 CV 1 OR { 342} (( segid " " and resid 6 and name HE2 )) (( segid " " and resid 6 and name HG3 )) OR { 342} (( segid " " and resid 6 and name HE3 )) (( segid " " and resid 6 and name HG2 )) ASSI { 343} (( segid " " and resid 6 and name HE3 )) (( segid " " and resid 6 and name HB3 )) 2.800 0.900 0.900 peak 343 spectrum 1 weight 0.10000E+01 volume 0.27710E-02 ppm1 2.937 ppm2 1.275 CV 1 OR { 343} (( segid " " and resid 6 and name HE2 )) (( segid " " and resid 6 and name HB3 )) ASSI { 344} (( segid " " and resid 6 and name HD3 )) (( segid " " and resid 6 and name HB3 )) 6.000 4.500 0.300 peak 344 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.618 ppm2 1.271 CV 1 OR { 344} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 6 and name HB3 )) ASSI { 345} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HB3 )) 6.000 4.500 0.300 peak 345 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.518 ppm2 1.275 CV 1 ASSI { 346} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 6 and name HG2 )) 6.000 4.500 0.300 peak 346 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.614 ppm2 1.345 CV 1 OR { 346} (( segid " " and resid 6 and name HD3 )) (( segid " " and resid 6 and name HG3 )) OR { 346} (( segid " " and resid 6 and name HD3 )) (( segid " " and resid 6 and name HG2 )) ASSI { 347} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HG3 )) 6.000 4.500 0.300 peak 347 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.522 ppm2 1.346 CV 1 OR { 347} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HG2 )) ASSI { 348} (( segid " " and resid 4 and name HA1 )) (( segid " " and resid 5 and name HN )) 2.300 0.600 0.600 peak 348 spectrum 1 weight 0.10000E+01 volume 0.87934E-02 ppm1 3.940 ppm2 8.102 CV 1 OR { 348} (( segid " " and resid 4 and name HA2 )) (( segid " " and resid 5 and name HN )) ASSI { 349} (( segid " " and resid 5 and name HN )) (( segid " " and resid 4 and name HN )) 2.800 0.900 0.900 peak 349 spectrum 1 weight 0.10000E+01 volume 0.27855E-02 ppm1 8.104 ppm2 8.517 CV 1 ASSI { 350} (( segid " " and resid 5 and name HA )) (( segid " " and resid 6 and name HN )) 2.000 0.500 0.500 peak 350 spectrum 1 weight 0.10000E+01 volume 0.17099E-01 ppm1 4.036 ppm2 8.469 CV 1 ASSI { 352} (( segid " " and resid 5 and name HN )) (( segid " " and resid 6 and name HN )) 2.900 2.900 3.100 peak 352 spectrum 1 weight 0.10000E+01 volume 0.22092E-02 ppm1 8.102 ppm2 8.469 CV 1 ASSI { 353} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 6 and name HN )) 2.800 1.000 1.000 peak 353 spectrum 1 weight 0.10000E+01 volume 0.26491E-02 ppm1 0.865 ppm2 8.468 CV 1 ASSI { 356} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HG12)) 3.000 1.100 1.100 peak 356 spectrum 1 weight 0.10000E+01 volume 0.17128E-02 ppm1 4.035 ppm2 1.425 CV 1 ASSI { 357} (( segid " " and resid 5 and name HG13)) ( segid " " and resid 5 and name HD1%) 2.000 0.500 0.500 peak 357 spectrum 1 weight 0.10000E+01 volume 0.17012E-01 ppm1 1.145 ppm2 0.830 CV 1 ASSI { 358} (( segid " " and resid 5 and name HG12)) ( segid " " and resid 5 and name HD1%) 2.300 0.700 0.700 peak 358 spectrum 1 weight 0.10000E+01 volume 0.83057E-02 ppm1 1.432 ppm2 0.829 CV 1 ASSI { 359} (( segid " " and resid 5 and name HB )) ( segid " " and resid 5 and name HD1%) 2.800 1.000 1.000 peak 359 spectrum 1 weight 0.10000E+01 volume 0.27478E-02 ppm1 1.776 ppm2 0.829 CV 1 ASSI { 360} (( segid " " and resid 5 and name HA )) ( segid " " and resid 5 and name HD1%) 3.100 1.200 1.200 peak 360 spectrum 1 weight 0.10000E+01 volume 0.12438E-02 ppm1 4.035 ppm2 0.826 CV 1 ASSI { 361} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 5 and name HN )) 3.300 1.400 1.400 peak 361 spectrum 1 weight 0.10000E+01 volume 0.92478E-03 ppm1 0.832 ppm2 8.104 CV 1 ASSI { 362} (( segid " " and resid 5 and name HG13)) (( segid " " and resid 6 and name HN )) 3.800 1.800 1.800 peak 362 spectrum 1 weight 0.10000E+01 volume 0.43619E-03 ppm1 1.143 ppm2 8.470 CV 1 ASSI { 363} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 6 and name HN )) 3.600 1.600 1.600 peak 363 spectrum 1 weight 0.10000E+01 volume 0.57583E-03 ppm1 0.828 ppm2 8.469 CV 1 ASSI { 364} (( segid " " and resid 7 and name HA )) ( segid " " and resid 8 and name HD% ) 3.300 1.400 1.400 peak 364 spectrum 1 weight 0.10000E+01 volume 0.88312E-03 ppm1 4.215 ppm2 7.190 CV 1 ASSI { 365} ( segid " " and resid 8 and name HD% ) ( segid " " and resid 8 and name HE% ) 2.100 0.500 0.500 peak 365 spectrum 1 weight 0.10000E+01 volume 0.15619E-01 ppm1 7.185 ppm2 7.411 CV 1 ASSI { 366} (( segid " " and resid 8 and name HA )) ( segid " " and resid 8 and name HD% ) 2.200 0.600 0.600 peak 366 spectrum 1 weight 0.10000E+01 volume 0.10595E-01 ppm1 4.750 ppm2 7.185 CV 1 ASSI { 367} (( segid " " and resid 8 and name HA )) ( segid " " and resid 8 and name HE% ) 3.400 1.500 1.500 peak 367 spectrum 1 weight 0.10000E+01 volume 0.73666E-03 ppm1 4.752 ppm2 7.411 CV 1 ASSI { 368} (( segid " " and resid 8 and name HB3 )) ( segid " " and resid 8 and name HD% ) 2.100 0.500 0.500 peak 368 spectrum 1 weight 0.10000E+01 volume 0.16301E-01 ppm1 3.039 ppm2 7.185 CV 1 OR { 368} (( segid " " and resid 8 and name HB2 )) ( segid " " and resid 8 and name HD% ) ASSI { 369} (( segid " " and resid 8 and name HB3 )) ( segid " " and resid 8 and name HE% ) 2.800 2.800 3.200 peak 369 spectrum 1 weight 0.10000E+01 volume 0.25852E-02 ppm1 3.039 ppm2 7.411 CV 1 OR { 369} (( segid " " and resid 8 and name HB2 )) ( segid " " and resid 8 and name HE% ) ASSI { 376} (( segid " " and resid 7 and name HA )) (( segid " " and resid 8 and name HN )) 2.300 2.300 3.700 peak 376 spectrum 1 weight 0.10000E+01 volume 0.91142E-02 ppm1 4.215 ppm2 8.199 CV 1 ASSI { 377} ( segid " " and resid 8 and name HD% ) (( segid " " and resid 8 and name HN )) 2.500 0.800 0.800 peak 377 spectrum 1 weight 0.10000E+01 volume 0.53736E-02 ppm1 7.187 ppm2 8.198 CV 1 ASSI { 378} ( segid " " and resid 8 and name HE% ) (( segid " " and resid 8 and name HN )) 3.200 1.300 1.300 peak 378 spectrum 1 weight 0.10000E+01 volume 0.11389E-02 ppm1 7.412 ppm2 8.198 CV 1 ASSI { 392} (( segid " " and resid 32 and name HD2 )) (( segid " " and resid 32 and name HE1 )) 3.800 1.800 1.800 peak 392 spectrum 1 weight 0.10000E+01 volume 0.40629E-03 ppm1 6.120 ppm2 7.890 CV 1 ASSI { 393} (( segid " " and resid 32 and name HD2 )) (( segid " " and resid 32 and name HN )) 3.700 1.700 1.700 peak 393 spectrum 1 weight 0.10000E+01 volume 0.45390E-03 ppm1 6.120 ppm2 6.966 CV 1 ASSI { 394} (( segid " " and resid 12 and name HD1 )) (( segid " " and resid 32 and name HE1 )) 2.700 0.900 0.900 peak 394 spectrum 1 weight 0.10000E+01 volume 0.29219E-02 ppm1 6.962 ppm2 7.892 CV 1 ASSI { 395} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HD2 )) 3.400 1.500 1.500 peak 395 spectrum 1 weight 0.10000E+01 volume 0.73404E-03 ppm1 3.945 ppm2 6.118 CV 1 ASSI { 396} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HE1 )) 3.400 1.400 1.400 peak 396 spectrum 1 weight 0.10000E+01 volume 0.85379E-03 ppm1 3.948 ppm2 7.893 CV 1 ASSI { 398} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 32 and name HD2 )) 2.900 1.100 1.100 peak 398 spectrum 1 weight 0.10000E+01 volume 0.19494E-02 ppm1 2.090 ppm2 6.119 CV 1 ASSI { 400} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HD2 )) 2.800 1.000 1.000 peak 400 spectrum 1 weight 0.10000E+01 volume 0.25097E-02 ppm1 0.588 ppm2 6.116 CV 1 ASSI { 403} (( segid " " and resid 24 and name HA )) (( segid " " and resid 24 and name HD2 )) 2.300 0.700 0.700 peak 403 spectrum 1 weight 0.10000E+01 volume 0.74391E-02 ppm1 4.363 ppm2 6.924 CV 1 ASSI { 404} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HD2 )) 3.200 1.300 1.300 peak 404 spectrum 1 weight 0.10000E+01 volume 0.11766E-02 ppm1 3.329 ppm2 6.925 CV 1 ASSI { 406} (( segid " " and resid 24 and name HD2 )) (( segid " " and resid 24 and name HN )) 3.000 1.100 1.100 peak 406 spectrum 1 weight 0.10000E+01 volume 0.17723E-02 ppm1 6.933 ppm2 7.353 CV 1 ASSI { 408} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HD2 )) 3.500 1.500 1.500 peak 408 spectrum 1 weight 0.10000E+01 volume 0.70951E-03 ppm1 4.122 ppm2 7.196 CV 1 ASSI { 409} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HD2 )) 2.200 2.200 3.800 peak 409 spectrum 1 weight 0.10000E+01 volume 0.12014E-01 ppm1 3.095 ppm2 7.197 CV 1 ASSI { 410} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 28 and name HD2 )) 2.700 0.900 0.900 peak 410 spectrum 1 weight 0.10000E+01 volume 0.33298E-02 ppm1 2.878 ppm2 7.197 CV 1 ASSI { 411} (( segid " " and resid 28 and name HD2 )) (( segid " " and resid 28 and name HN )) 3.200 3.200 2.800 peak 411 spectrum 1 weight 0.10000E+01 volume 0.12189E-02 ppm1 7.194 ppm2 7.437 CV 1 ASSI { 412} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 28 and name HE1 )) 3.800 1.800 1.800 peak 412 spectrum 1 weight 0.10000E+01 volume 0.41993E-03 ppm1 2.881 ppm2 7.826 CV 1 ASSI { 413} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HE1 )) 3.600 1.600 1.600 peak 413 spectrum 1 weight 0.10000E+01 volume 0.57423E-03 ppm1 3.093 ppm2 7.826 CV 1 ASSI { 415} (( segid " " and resid 28 and name HD2 )) (( segid " " and resid 28 and name HE1 )) 3.000 1.100 1.100 peak 415 spectrum 1 weight 0.10000E+01 volume 0.16635E-02 ppm1 7.203 ppm2 7.824 CV 1 ASSI { 416} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 17 and name HN )) 3.400 1.400 1.400 peak 416 spectrum 1 weight 0.10000E+01 volume 0.85946E-03 ppm1 1.550 ppm2 8.464 CV 1 ASSI { 417} (( segid " " and resid 5 and name HB )) (( segid " " and resid 6 and name HN )) 2.800 2.800 3.200 peak 417 spectrum 1 weight 0.10000E+01 volume 0.23138E-02 ppm1 1.774 ppm2 8.463 CV 1 ASSI { 418} (( segid " " and resid 17 and name HG3 )) (( segid " " and resid 17 and name HN )) 3.400 1.400 1.400 peak 418 spectrum 1 weight 0.10000E+01 volume 0.81257E-03 ppm1 1.296 ppm2 8.464 CV 1 ASSI { 419} (( segid " " and resid 17 and name HD3 )) (( segid " " and resid 17 and name HN )) 3.000 1.100 1.100 peak 419 spectrum 1 weight 0.10000E+01 volume 0.16867E-02 ppm1 3.145 ppm2 8.463 CV 1 ASSI { 420} (( segid " " and resid 6 and name HA )) (( segid " " and resid 7 and name HD2 )) 2.200 0.600 0.600 peak 420 spectrum 1 weight 0.10000E+01 volume 0.10239E-01 ppm1 4.491 ppm2 3.721 CV 1 ASSI { 421} (( segid " " and resid 6 and name HA )) (( segid " " and resid 7 and name HD3 )) 2.300 0.700 0.700 peak 421 spectrum 1 weight 0.10000E+01 volume 0.77585E-02 ppm1 4.492 ppm2 3.647 CV 1 ASSI { 425} (( segid " " and resid 17 and name HG3 )) (( segid " " and resid 17 and name HE )) 3.100 1.200 1.200 peak 425 spectrum 1 weight 0.10000E+01 volume 0.13463E-02 ppm1 1.298 ppm2 7.229 CV 1 ASSI { 426} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 17 and name HE )) 2.900 1.000 1.000 peak 426 spectrum 1 weight 0.10000E+01 volume 0.21541E-02 ppm1 1.557 ppm2 7.232 CV 1 OR { 426} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 17 and name HE )) ASSI { 427} (( segid " " and resid 17 and name HG2 )) (( segid " " and resid 17 and name HE )) 2.900 1.000 1.000 peak 427 spectrum 1 weight 0.10000E+01 volume 0.21744E-02 ppm1 1.775 ppm2 7.232 CV 1 ASSI { 428} (( segid " " and resid 17 and name HD3 )) (( segid " " and resid 17 and name HE )) 2.500 0.800 0.800 peak 428 spectrum 1 weight 0.10000E+01 volume 0.48844E-02 ppm1 3.146 ppm2 7.229 CV 1 OR { 428} (( segid " " and resid 17 and name HD2 )) (( segid " " and resid 17 and name HE )) ASSI { 429} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HE )) 3.000 1.200 1.200 peak 429 spectrum 1 weight 0.10000E+01 volume 0.15386E-02 ppm1 4.183 ppm2 7.231 CV 1 ASSI { 430} (( segid " " and resid 25 and name HB3 )) ( segid " " and resid 25 and name HD2%) 6.000 4.500 0.300 peak 430 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.433 ppm2 1.098 CV 1 ASSI { 431} (( segid " " and resid 25 and name HB3 )) ( segid " " and resid 25 and name HD1%) 6.000 4.500 0.300 peak 431 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.429 ppm2 1.175 CV 1 ASSI { 432} (( segid " " and resid 25 and name HG )) ( segid " " and resid 25 and name HD2%) 2.100 0.600 0.600 peak 432 spectrum 1 weight 0.10000E+01 volume 0.13019E-01 ppm1 1.663 ppm2 1.094 CV 1 ASSI { 433} (( segid " " and resid 25 and name HG )) ( segid " " and resid 25 and name HD1%) 2.200 0.600 0.600 peak 433 spectrum 1 weight 0.10000E+01 volume 0.11464E-01 ppm1 1.668 ppm2 1.175 CV 1 ASSI { 434} (( segid " " and resid 25 and name HB2 )) ( segid " " and resid 25 and name HD2%) 2.400 0.700 0.700 peak 434 spectrum 1 weight 0.10000E+01 volume 0.59992E-02 ppm1 1.971 ppm2 1.092 CV 1 ASSI { 435} (( segid " " and resid 25 and name HB2 )) ( segid " " and resid 25 and name HD1%) 2.200 0.600 0.600 peak 435 spectrum 1 weight 0.10000E+01 volume 0.97703E-02 ppm1 1.976 ppm2 1.175 CV 1 ASSI { 436} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HB3 )) 6.000 4.500 0.300 peak 436 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.971 ppm2 1.432 CV 1 ASSI { 437} (( segid " " and resid 30 and name HD2 )) (( segid " " and resid 30 and name HG3 )) 6.000 4.500 0.300 peak 437 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.668 ppm2 1.432 CV 1 OR { 437} (( segid " " and resid 30 and name HD3 )) (( segid " " and resid 30 and name HG2 )) OR { 437} (( segid " " and resid 30 and name HD3 )) (( segid " " and resid 30 and name HG3 )) ASSI { 438} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 25 and name HG )) 2.100 2.100 3.900 peak 438 spectrum 1 weight 0.10000E+01 volume 0.13887E-01 ppm1 1.976 ppm2 1.663 CV 1 ASSI { 439} (( segid " " and resid 25 and name HA )) ( segid " " and resid 25 and name HD2%) 2.500 2.500 3.500 peak 439 spectrum 1 weight 0.10000E+01 volume 0.46435E-02 ppm1 3.389 ppm2 1.092 CV 1 ASSI { 440} (( segid " " and resid 25 and name HA )) ( segid " " and resid 25 and name HD1%) 2.100 0.600 0.600 peak 440 spectrum 1 weight 0.10000E+01 volume 0.13369E-01 ppm1 3.389 ppm2 1.177 CV 1 ASSI { 441} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HB3 )) 2.500 0.800 0.800 peak 441 spectrum 1 weight 0.10000E+01 volume 0.53721E-02 ppm1 3.394 ppm2 1.434 CV 1 ASSI { 442} (( segid " " and resid 25 and name HA )) (( segid " " and resid 25 and name HG )) 2.600 0.900 0.900 peak 442 spectrum 1 weight 0.10000E+01 volume 0.37305E-02 ppm1 3.389 ppm2 1.663 CV 1 ASSI { 443} ( segid " " and resid 25 and name HD1%) ( segid " " and resid 25 and name HD2%) 6.000 4.500 0.300 peak 443 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.182 ppm2 1.094 CV 1 ASSI { 444} (( segid " " and resid 25 and name HG )) (( segid " " and resid 25 and name HN )) 3.000 1.100 1.100 peak 444 spectrum 1 weight 0.10000E+01 volume 0.17506E-02 ppm1 1.663 ppm2 7.110 CV 1 ASSI { 445} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 25 and name HN )) 2.300 0.700 0.700 peak 445 spectrum 1 weight 0.10000E+01 volume 0.72446E-02 ppm1 1.433 ppm2 7.112 CV 1 ASSI { 446} ( segid " " and resid 25 and name HD1%) (( segid " " and resid 25 and name HN )) 3.100 1.200 1.200 peak 446 spectrum 1 weight 0.10000E+01 volume 0.13884E-02 ppm1 1.178 ppm2 7.112 CV 1 ASSI { 447} ( segid " " and resid 25 and name HD2%) (( segid " " and resid 25 and name HN )) 3.100 1.200 1.200 peak 447 spectrum 1 weight 0.10000E+01 volume 0.13822E-02 ppm1 1.099 ppm2 7.110 CV 1 ASSI { 448} (( segid " " and resid 27 and name HG )) (( segid " " and resid 27 and name HN )) 2.700 0.900 0.900 peak 448 spectrum 1 weight 0.10000E+01 volume 0.33458E-02 ppm1 0.858 ppm2 7.544 CV 1 ASSI { 450} (( segid " " and resid 31 and name HG3 )) (( segid " " and resid 31 and name HN )) 2.800 1.000 1.000 peak 450 spectrum 1 weight 0.10000E+01 volume 0.26360E-02 ppm1 1.490 ppm2 7.514 CV 1 ASSI { 451} (( segid " " and resid 31 and name HG2 )) (( segid " " and resid 31 and name HN )) 3.000 1.100 1.100 peak 451 spectrum 1 weight 0.10000E+01 volume 0.17897E-02 ppm1 1.617 ppm2 7.514 CV 1 ASSI { 452} (( segid " " and resid 9 and name HB2 )) (( segid " " and resid 9 and name HN )) 2.600 0.800 0.800 peak 452 spectrum 1 weight 0.10000E+01 volume 0.42777E-02 ppm1 2.083 ppm2 8.642 CV 1 ASSI { 453} (( segid " " and resid 9 and name HG3 )) (( segid " " and resid 9 and name HB2 )) 6.000 4.500 0.300 peak 453 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.275 ppm2 2.081 CV 1 ASSI { 454} (( segid " " and resid 9 and name HG2 )) (( segid " " and resid 9 and name HB2 )) 6.000 4.500 0.300 peak 454 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.386 ppm2 2.080 CV 1 ASSI { 455} (( segid " " and resid 9 and name HB2 )) (( segid " " and resid 9 and name HB3 )) 6.000 4.500 0.300 peak 455 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 2.083 ppm2 1.997 CV 1 ASSI { 456} (( segid " " and resid 9 and name HG3 )) (( segid " " and resid 9 and name HE21)) 2.800 1.000 1.000 peak 456 spectrum 1 weight 0.10000E+01 volume 0.26128E-02 ppm1 2.277 ppm2 7.716 CV 1 ASSI { 457} (( segid " " and resid 9 and name HG2 )) (( segid " " and resid 9 and name HE21)) 3.000 1.100 1.100 peak 457 spectrum 1 weight 0.10000E+01 volume 0.16765E-02 ppm1 2.387 ppm2 7.716 CV 1 ASSI { 458} (( segid " " and resid 9 and name HG3 )) (( segid " " and resid 9 and name HE22)) 3.400 1.400 1.400 peak 458 spectrum 1 weight 0.10000E+01 volume 0.82128E-03 ppm1 2.282 ppm2 6.738 CV 1 ASSI { 459} (( segid " " and resid 9 and name HG2 )) (( segid " " and resid 9 and name HE22)) 3.500 1.500 1.500 peak 459 spectrum 1 weight 0.10000E+01 volume 0.70864E-03 ppm1 2.389 ppm2 6.738 CV 1 ASSI { 460} (( segid " " and resid 9 and name HE22)) (( segid " " and resid 9 and name HE21)) 1.800 0.400 0.400 peak 460 spectrum 1 weight 0.10000E+01 volume 0.42022E-01 ppm1 6.744 ppm2 7.716 CV 1 ASSI { 461} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 12 and name HE1 )) 3.700 1.800 1.800 peak 461 spectrum 1 weight 0.10000E+01 volume 0.44272E-03 ppm1 0.586 ppm2 10.071 CV 1 ASSI { 462} (( segid " " and resid 13 and name HD3 )) (( segid " " and resid 12 and name HE1 )) 4.200 2.200 2.100 peak 462 spectrum 1 weight 0.10000E+01 volume 0.22513E-03 ppm1 1.554 ppm2 10.072 CV 1 ASSI { 463} (( segid " " and resid 13 and name HD2 )) (( segid " " and resid 12 and name HE1 )) 3.700 1.700 1.700 peak 463 spectrum 1 weight 0.10000E+01 volume 0.49614E-03 ppm1 1.624 ppm2 10.070 CV 1 ASSI { 465} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 12 and name HE1 )) 3.700 1.800 1.800 peak 465 spectrum 1 weight 0.10000E+01 volume 0.43822E-03 ppm1 2.705 ppm2 10.071 CV 1 OR { 465} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HE1 )) ASSI { 468} (( segid " " and resid 21 and name HG2 )) (( segid " " and resid 20 and name HN )) 3.300 1.400 1.400 peak 468 spectrum 1 weight 0.10000E+01 volume 0.86396E-03 ppm1 1.593 ppm2 9.895 CV 1 ASSI { 470} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 20 and name HN )) 2.800 2.800 3.200 peak 470 spectrum 1 weight 0.10000E+01 volume 0.25968E-02 ppm1 3.711 ppm2 9.888 CV 1 ASSI { 471} ( segid " " and resid 11 and name HG2%) (( segid " " and resid 12 and name HN )) 3.300 1.300 1.300 peak 471 spectrum 1 weight 0.10000E+01 volume 0.99387E-03 ppm1 1.321 ppm2 9.401 CV 1 ASSI { 473} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 12 and name HN )) 2.900 1.100 1.100 peak 473 spectrum 1 weight 0.10000E+01 volume 0.19901E-02 ppm1 2.886 ppm2 9.402 CV 1 ASSI { 474} (( segid " " and resid 17 and name HD3 )) (( segid " " and resid 12 and name HN )) 3.700 3.700 2.300 peak 474 spectrum 1 weight 0.10000E+01 volume 0.50746E-03 ppm1 3.158 ppm2 9.400 CV 1 OR { 474} (( segid " " and resid 17 and name HD2 )) (( segid " " and resid 12 and name HN )) ASSI { 475} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 12 and name HN )) 3.300 3.300 2.700 peak 475 spectrum 1 weight 0.10000E+01 volume 0.10140E-02 ppm1 3.386 ppm2 9.400 CV 1 ASSI { 476} (( segid " " and resid 10 and name HA )) (( segid " " and resid 12 and name HN )) 3.000 1.100 1.100 peak 476 spectrum 1 weight 0.10000E+01 volume 0.16257E-02 ppm1 4.596 ppm2 9.401 CV 1 ASSI { 477} (( segid " " and resid 11 and name HA )) (( segid " " and resid 12 and name HN )) 2.800 1.000 1.000 peak 477 spectrum 1 weight 0.10000E+01 volume 0.26563E-02 ppm1 4.673 ppm2 9.400 CV 1 ASSI { 478} (( segid " " and resid 18 and name HA )) (( segid " " and resid 19 and name HN )) 2.200 0.600 0.600 peak 478 spectrum 1 weight 0.10000E+01 volume 0.99677E-02 ppm1 5.107 ppm2 8.745 CV 1 ASSI { 479} (( segid " " and resid 18 and name HA )) (( segid " " and resid 10 and name HN )) 2.500 0.800 0.800 peak 479 spectrum 1 weight 0.10000E+01 volume 0.45869E-02 ppm1 5.107 ppm2 8.836 CV 1 ASSI { 480} (( segid " " and resid 21 and name HA )) (( segid " " and resid 23 and name HN )) 2.800 1.000 1.000 peak 480 spectrum 1 weight 0.10000E+01 volume 0.26752E-02 ppm1 4.610 ppm2 8.878 CV 1 ASSI { 481} (( segid " " and resid 9 and name HA )) (( segid " " and resid 10 and name HN )) 2.100 0.600 0.600 peak 481 spectrum 1 weight 0.10000E+01 volume 0.13273E-01 ppm1 4.495 ppm2 8.836 CV 1 ASSI { 484} (( segid " " and resid 9 and name HA )) (( segid " " and resid 19 and name HN )) 2.900 1.100 1.100 peak 484 spectrum 1 weight 0.10000E+01 volume 0.18609E-02 ppm1 4.500 ppm2 8.746 CV 1 ASSI { 485} (( segid " " and resid 8 and name HA )) (( segid " " and resid 19 and name HN )) 3.200 1.300 1.300 peak 485 spectrum 1 weight 0.10000E+01 volume 0.11604E-02 ppm1 4.754 ppm2 8.744 CV 1 ASSI { 486} (( segid " " and resid 8 and name HA )) (( segid " " and resid 9 and name HN )) 2.000 2.000 4.000 peak 486 spectrum 1 weight 0.10000E+01 volume 0.18623E-01 ppm1 4.756 ppm2 8.639 CV 1 ASSI { 487} (( segid " " and resid 21 and name HA )) (( segid " " and resid 22 and name HN )) 2.100 0.600 0.600 peak 487 spectrum 1 weight 0.10000E+01 volume 0.13867E-01 ppm1 4.617 ppm2 8.628 CV 1 ASSI { 489} (( segid " " and resid 28 and name HA )) (( segid " " and resid 29 and name HN )) 3.200 1.300 1.300 peak 489 spectrum 1 weight 0.10000E+01 volume 0.11450E-02 ppm1 4.124 ppm2 8.710 CV 1 ASSI { 490} (( segid " " and resid 26 and name HA )) (( segid " " and resid 29 and name HN )) 2.700 0.900 0.900 peak 490 spectrum 1 weight 0.10000E+01 volume 0.33995E-02 ppm1 4.012 ppm2 8.708 CV 1 ASSI { 493} (( segid " " and resid 15 and name HA )) (( segid " " and resid 16 and name HN )) 2.100 2.100 3.900 peak 493 spectrum 1 weight 0.10000E+01 volume 0.15357E-01 ppm1 4.619 ppm2 8.543 CV 1 ASSI { 497} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 10 and name HN )) 3.100 3.100 2.900 peak 497 spectrum 1 weight 0.10000E+01 volume 0.12858E-02 ppm1 3.769 ppm2 8.834 CV 1 ASSI { 498} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 10 and name HN )) 3.000 3.000 3.000 peak 498 spectrum 1 weight 0.10000E+01 volume 0.15662E-02 ppm1 3.605 ppm2 8.835 CV 1 ASSI { 501} (( segid " " and resid 22 and name HA )) (( segid " " and resid 23 and name HN )) 2.600 0.900 0.900 peak 501 spectrum 1 weight 0.10000E+01 volume 0.37363E-02 ppm1 3.142 ppm2 8.880 CV 1 ASSI { 503} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 29 and name HN )) 2.900 1.100 1.100 peak 503 spectrum 1 weight 0.10000E+01 volume 0.19741E-02 ppm1 2.888 ppm2 8.709 CV 1 ASSI { 504} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 19 and name HN )) 3.100 1.200 1.200 peak 504 spectrum 1 weight 0.10000E+01 volume 0.14544E-02 ppm1 3.043 ppm2 8.747 CV 1 OR { 504} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 19 and name HN )) ASSI { 505} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 29 and name HN )) 2.600 2.600 3.400 peak 505 spectrum 1 weight 0.10000E+01 volume 0.35635E-02 ppm1 3.095 ppm2 8.710 CV 1 ASSI { 508} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 19 and name HN )) 2.800 1.000 1.000 peak 508 spectrum 1 weight 0.10000E+01 volume 0.27245E-02 ppm1 3.612 ppm2 8.744 CV 1 ASSI { 512} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 16 and name HN )) 2.900 1.000 1.000 peak 512 spectrum 1 weight 0.10000E+01 volume 0.20742E-02 ppm1 3.380 ppm2 8.543 CV 1 ASSI { 513} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 17 and name HN )) 3.100 1.200 1.200 peak 513 spectrum 1 weight 0.10000E+01 volume 0.14166E-02 ppm1 3.424 ppm2 8.463 CV 1 ASSI { 514} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 17 and name HN )) 3.400 1.500 1.500 peak 514 spectrum 1 weight 0.10000E+01 volume 0.72461E-03 ppm1 2.683 ppm2 8.466 CV 1 ASSI { 515} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 9 and name HN )) 2.700 2.700 3.300 peak 515 spectrum 1 weight 0.10000E+01 volume 0.29161E-02 ppm1 3.039 ppm2 8.638 CV 1 OR { 515} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 9 and name HN )) ASSI { 516} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 22 and name HN )) 4.100 2.100 2.100 peak 516 spectrum 1 weight 0.10000E+01 volume 0.27376E-03 ppm1 2.737 ppm2 8.628 CV 1 ASSI { 517} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 6 and name HN )) 3.000 1.100 1.100 peak 517 spectrum 1 weight 0.10000E+01 volume 0.16664E-02 ppm1 3.605 ppm2 8.471 CV 1 ASSI { 518} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 6 and name HN )) 3.100 1.200 1.200 peak 518 spectrum 1 weight 0.10000E+01 volume 0.14632E-02 ppm1 3.760 ppm2 8.470 CV 1 ASSI { 519} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 17 and name HN )) 3.100 1.200 1.200 peak 519 spectrum 1 weight 0.10000E+01 volume 0.13141E-02 ppm1 2.877 ppm2 8.463 CV 1 ASSI { 520} (( segid " " and resid 9 and name HG2 )) (( segid " " and resid 10 and name HN )) 3.200 1.300 1.300 peak 520 spectrum 1 weight 0.10000E+01 volume 0.12014E-02 ppm1 2.389 ppm2 8.835 CV 1 ASSI { 521} (( segid " " and resid 9 and name HG3 )) (( segid " " and resid 10 and name HN )) 3.200 1.300 1.300 peak 521 spectrum 1 weight 0.10000E+01 volume 0.10393E-02 ppm1 2.276 ppm2 8.836 CV 1 ASSI { 522} (( segid " " and resid 9 and name HB2 )) (( segid " " and resid 10 and name HN )) 3.100 1.200 1.200 peak 522 spectrum 1 weight 0.10000E+01 volume 0.14922E-02 ppm1 2.087 ppm2 8.835 CV 1 ASSI { 523} (( segid " " and resid 9 and name HB3 )) (( segid " " and resid 10 and name HN )) 3.100 1.200 1.200 peak 523 spectrum 1 weight 0.10000E+01 volume 0.13267E-02 ppm1 1.998 ppm2 8.835 CV 1 ASSI { 524} (( segid " " and resid 21 and name HB2 )) (( segid " " and resid 23 and name HN )) 3.000 1.100 1.100 peak 524 spectrum 1 weight 0.10000E+01 volume 0.17738E-02 ppm1 2.036 ppm2 8.880 CV 1 ASSI { 526} (( segid " " and resid 13 and name HD3 )) (( segid " " and resid 14 and name HN )) 3.700 1.700 1.700 peak 526 spectrum 1 weight 0.10000E+01 volume 0.50644E-03 ppm1 1.548 ppm2 8.877 CV 1 ASSI { 527} ( segid " " and resid 26 and name HB% ) (( segid " " and resid 23 and name HN )) 3.200 1.200 1.200 peak 527 spectrum 1 weight 0.10000E+01 volume 0.12268E-02 ppm1 1.440 ppm2 8.882 CV 1 OR { 527} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 23 and name HN )) ASSI { 528} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 10 and name HN )) 3.600 1.600 1.600 peak 528 spectrum 1 weight 0.10000E+01 volume 0.60457E-03 ppm1 1.526 ppm2 8.837 CV 1 ASSI { 529} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 19 and name HN )) 2.800 1.000 1.000 peak 529 spectrum 1 weight 0.10000E+01 volume 0.26171E-02 ppm1 1.512 ppm2 8.744 CV 1 ASSI { 530} ( segid " " and resid 26 and name HB% ) (( segid " " and resid 29 and name HN )) 3.400 1.400 1.400 peak 530 spectrum 1 weight 0.10000E+01 volume 0.84291E-03 ppm1 1.447 ppm2 8.710 CV 1 ASSI { 531} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 29 and name HN )) 3.800 1.800 1.800 peak 531 spectrum 1 weight 0.10000E+01 volume 0.42849E-03 ppm1 1.553 ppm2 8.707 CV 1 ASSI { 532} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 29 and name HN )) 3.800 1.800 1.800 peak 532 spectrum 1 weight 0.10000E+01 volume 0.39133E-03 ppm1 1.678 ppm2 8.708 CV 1 ASSI { 533} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 29 and name HN )) 3.200 1.300 1.300 peak 533 spectrum 1 weight 0.10000E+01 volume 0.11096E-02 ppm1 1.859 ppm2 8.711 CV 1 OR { 533} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 29 and name HN )) ASSI { 534} (( segid " " and resid 7 and name HG3 )) (( segid " " and resid 9 and name HN )) 4.500 2.500 1.800 peak 534 spectrum 1 weight 0.10000E+01 volume 0.14515E-03 ppm1 1.802 ppm2 8.626 CV 1 ASSI { 535} (( segid " " and resid 21 and name HG2 )) (( segid " " and resid 22 and name HN )) 3.400 1.400 1.400 peak 535 spectrum 1 weight 0.10000E+01 volume 0.81330E-03 ppm1 1.571 ppm2 8.629 CV 1 ASSI { 537} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 16 and name HN )) 3.100 1.200 1.200 peak 537 spectrum 1 weight 0.10000E+01 volume 0.13064E-02 ppm1 1.532 ppm2 8.535 CV 1 ASSI { 538} (( segid " " and resid 5 and name HB )) (( segid " " and resid 4 and name HN )) 3.000 1.200 1.200 peak 538 spectrum 1 weight 0.10000E+01 volume 0.15488E-02 ppm1 1.780 ppm2 8.530 CV 1 ASSI { 539} (( segid " " and resid 21 and name HB3 )) (( segid " " and resid 23 and name HN )) 3.000 1.100 1.100 peak 539 spectrum 1 weight 0.10000E+01 volume 0.16548E-02 ppm1 1.098 ppm2 8.881 CV 1 ASSI { 540} ( segid " " and resid 25 and name HD1%) (( segid " " and resid 10 and name HN )) 3.000 1.100 1.100 peak 540 spectrum 1 weight 0.10000E+01 volume 0.16562E-02 ppm1 1.181 ppm2 8.836 CV 1 ASSI { 541} ( segid " " and resid 25 and name HD2%) (( segid " " and resid 10 and name HN )) 3.600 1.600 1.600 peak 541 spectrum 1 weight 0.10000E+01 volume 0.60065E-03 ppm1 1.096 ppm2 8.831 CV 1 ASSI { 542} ( segid " " and resid 25 and name HD1%) (( segid " " and resid 29 and name HN )) 3.300 1.400 1.400 peak 542 spectrum 1 weight 0.10000E+01 volume 0.86875E-03 ppm1 1.181 ppm2 8.713 CV 1 ASSI { 543} ( segid " " and resid 25 and name HD2%) (( segid " " and resid 19 and name HN )) 3.700 1.700 1.700 peak 543 spectrum 1 weight 0.10000E+01 volume 0.47146E-03 ppm1 1.100 ppm2 8.739 CV 1 ASSI { 544} ( segid " " and resid 25 and name HD1%) (( segid " " and resid 19 and name HN )) 3.400 1.400 1.400 peak 544 spectrum 1 weight 0.10000E+01 volume 0.83492E-03 ppm1 1.181 ppm2 8.739 CV 1 ASSI { 545} (( segid " " and resid 21 and name HB3 )) (( segid " " and resid 22 and name HN )) 2.700 0.900 0.900 peak 545 spectrum 1 weight 0.10000E+01 volume 0.33487E-02 ppm1 1.094 ppm2 8.635 CV 1 ASSI { 547} (( segid " " and resid 16 and name HA )) (( segid " " and resid 17 and name HN )) 2.700 0.900 0.900 peak 547 spectrum 1 weight 0.10000E+01 volume 0.29510E-02 ppm1 4.899 ppm2 8.459 CV 1 ASSI { 548} (( segid " " and resid 15 and name HA )) (( segid " " and resid 32 and name HE1 )) 3.700 1.700 1.700 peak 548 spectrum 1 weight 0.10000E+01 volume 0.51094E-03 ppm1 4.620 ppm2 7.892 CV 1 ASSI { 549} (( segid " " and resid 23 and name HA )) (( segid " " and resid 26 and name HN )) 2.700 0.900 0.900 peak 549 spectrum 1 weight 0.10000E+01 volume 0.31948E-02 ppm1 4.318 ppm2 7.966 CV 1 ASSI { 551} (( segid " " and resid 13 and name HA )) (( segid " " and resid 15 and name HN )) 2.900 2.900 3.100 peak 551 spectrum 1 weight 0.10000E+01 volume 0.20612E-02 ppm1 4.090 ppm2 8.198 CV 1 ASSI { 552} (( segid " " and resid 6 and name HA )) (( segid " " and resid 8 and name HN )) 2.900 1.100 1.100 peak 552 spectrum 1 weight 0.10000E+01 volume 0.19843E-02 ppm1 4.495 ppm2 8.202 CV 1 ASSI { 553} (( segid " " and resid 34 and name HA )) (( segid " " and resid 35 and name HN )) 2.200 0.600 0.600 peak 553 spectrum 1 weight 0.10000E+01 volume 0.10759E-01 ppm1 4.411 ppm2 7.683 CV 1 ASSI { 554} (( segid " " and resid 17 and name HA )) (( segid " " and resid 18 and name HN )) 2.200 0.600 0.600 peak 554 spectrum 1 weight 0.10000E+01 volume 0.97471E-02 ppm1 4.177 ppm2 7.795 CV 1 ASSI { 555} (( segid " " and resid 32 and name HA )) (( segid " " and resid 34 and name HN )) 3.100 1.200 1.200 peak 555 spectrum 1 weight 0.10000E+01 volume 0.14042E-02 ppm1 3.947 ppm2 7.859 CV 1 ASSI { 557} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 32 and name HE1 )) 2.900 1.000 1.000 peak 557 spectrum 1 weight 0.10000E+01 volume 0.21280E-02 ppm1 3.384 ppm2 7.892 CV 1 ASSI { 558} (( segid " " and resid 25 and name HA )) (( segid " " and resid 26 and name HN )) 3.100 1.200 1.200 peak 558 spectrum 1 weight 0.10000E+01 volume 0.13353E-02 ppm1 3.384 ppm2 7.963 CV 1 ASSI { 559} (( segid " " and resid 22 and name HA )) (( segid " " and resid 26 and name HN )) 3.300 1.300 1.300 peak 559 spectrum 1 weight 0.10000E+01 volume 0.98676E-03 ppm1 3.137 ppm2 7.966 CV 1 ASSI { 560} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 32 and name HE1 )) 2.600 0.800 0.800 peak 560 spectrum 1 weight 0.10000E+01 volume 0.43575E-02 ppm1 2.890 ppm2 7.893 CV 1 ASSI { 561} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 32 and name HE1 )) 3.000 1.100 1.100 peak 561 spectrum 1 weight 0.10000E+01 volume 0.17694E-02 ppm1 2.705 ppm2 7.892 CV 1 OR { 561} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 32 and name HE1 )) ASSI { 562} (( segid " " and resid 7 and name HD3 )) (( segid " " and resid 8 and name HN )) 3.000 1.200 1.200 peak 562 spectrum 1 weight 0.10000E+01 volume 0.15531E-02 ppm1 3.655 ppm2 8.201 CV 1 ASSI { 563} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 8 and name HN )) 3.400 1.400 1.400 peak 563 spectrum 1 weight 0.10000E+01 volume 0.81664E-03 ppm1 3.719 ppm2 8.199 CV 1 ASSI { 564} (( segid " " and resid 17 and name HD3 )) (( segid " " and resid 15 and name HN )) 3.600 1.600 1.600 peak 564 spectrum 1 weight 0.10000E+01 volume 0.53068E-03 ppm1 3.148 ppm2 8.196 CV 1 OR { 564} (( segid " " and resid 17 and name HD2 )) (( segid " " and resid 15 and name HN )) OR { 564} (( segid " " and resid 21 and name HD2 )) (( segid " " and resid 8 and name HN )) OR { 564} (( segid " " and resid 22 and name HA )) (( segid " " and resid 8 and name HN )) ASSI { 565} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 15 and name HN )) 2.900 1.000 1.000 peak 565 spectrum 1 weight 0.10000E+01 volume 0.21454E-02 ppm1 2.701 ppm2 8.202 CV 1 ASSI { 566} (( segid " " and resid 17 and name HD3 )) (( segid " " and resid 18 and name HN )) 3.100 1.200 1.200 peak 566 spectrum 1 weight 0.10000E+01 volume 0.14951E-02 ppm1 3.150 ppm2 7.795 CV 1 OR { 566} (( segid " " and resid 17 and name HD2 )) (( segid " " and resid 18 and name HN )) ASSI { 567} (( segid " " and resid 17 and name HD2 )) (( segid " " and resid 28 and name HE1 )) 3.100 1.200 1.200 peak 567 spectrum 1 weight 0.10000E+01 volume 0.12544E-02 ppm1 3.150 ppm2 7.824 CV 1 ASSI { 568} (( segid " " and resid 33 and name HG2 )) (( segid " " and resid 34 and name HN )) 3.500 1.500 1.500 peak 568 spectrum 1 weight 0.10000E+01 volume 0.67888E-03 ppm1 2.587 ppm2 7.858 CV 1 ASSI { 569} (( segid " " and resid 33 and name HG3 )) (( segid " " and resid 34 and name HN )) 3.000 1.200 1.200 peak 569 spectrum 1 weight 0.10000E+01 volume 0.15125E-02 ppm1 2.234 ppm2 7.859 CV 1 ASSI { 570} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 34 and name HN )) 3.100 1.200 1.200 peak 570 spectrum 1 weight 0.10000E+01 volume 0.13758E-02 ppm1 1.997 ppm2 7.861 CV 1 OR { 570} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 34 and name HN )) ASSI { 572} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 28 and name HE1 )) 2.700 0.900 0.900 peak 572 spectrum 1 weight 0.10000E+01 volume 0.32326E-02 ppm1 1.567 ppm2 7.826 CV 1 OR { 572} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 28 and name HE1 )) ASSI { 573} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 18 and name HN )) 2.900 2.900 3.100 peak 573 spectrum 1 weight 0.10000E+01 volume 0.20147E-02 ppm1 1.525 ppm2 7.793 CV 1 ASSI { 574} (( segid " " and resid 17 and name HG2 )) (( segid " " and resid 18 and name HN )) 3.900 1.900 1.900 peak 574 spectrum 1 weight 0.10000E+01 volume 0.35505E-03 ppm1 1.774 ppm2 7.796 CV 1 ASSI { 575} (( segid " " and resid 34 and name HB3 )) (( segid " " and resid 35 and name HN )) 3.300 1.400 1.400 peak 575 spectrum 1 weight 0.10000E+01 volume 0.91824E-03 ppm1 1.706 ppm2 7.681 CV 1 OR { 575} (( segid " " and resid 34 and name HB2 )) (( segid " " and resid 35 and name HN )) ASSI { 576} (( segid " " and resid 34 and name HG )) (( segid " " and resid 35 and name HN )) 3.300 1.300 1.300 peak 576 spectrum 1 weight 0.10000E+01 volume 0.96992E-03 ppm1 1.644 ppm2 7.681 CV 1 ASSI { 577} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 26 and name HN )) 2.700 2.700 3.300 peak 577 spectrum 1 weight 0.10000E+01 volume 0.34924E-02 ppm1 1.976 ppm2 7.965 CV 1 ASSI { 578} (( segid " " and resid 25 and name HG )) (( segid " " and resid 26 and name HN )) 2.800 1.000 1.000 peak 578 spectrum 1 weight 0.10000E+01 volume 0.26462E-02 ppm1 1.672 ppm2 7.965 CV 1 ASSI { 579} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 26 and name HN )) 4.400 2.400 1.900 peak 579 spectrum 1 weight 0.10000E+01 volume 0.16765E-03 ppm1 1.544 ppm2 7.967 CV 1 ASSI { 581} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 8 and name HN )) 3.100 1.200 1.200 peak 581 spectrum 1 weight 0.10000E+01 volume 0.12563E-02 ppm1 1.527 ppm2 8.202 CV 1 ASSI { 582} (( segid " " and resid 13 and name HD2 )) (( segid " " and resid 15 and name HN )) 3.900 1.900 1.900 peak 582 spectrum 1 weight 0.10000E+01 volume 0.32732E-03 ppm1 1.631 ppm2 8.204 CV 1 ASSI { 584} (( segid " " and resid 7 and name HG2 )) (( segid " " and resid 8 and name HN )) 4.000 2.000 2.000 peak 584 spectrum 1 weight 0.10000E+01 volume 0.29002E-03 ppm1 1.885 ppm2 8.198 CV 1 ASSI { 586} (( segid " " and resid 17 and name HG3 )) (( segid " " and resid 28 and name HE1 )) 3.200 1.300 1.300 peak 586 spectrum 1 weight 0.10000E+01 volume 0.11830E-02 ppm1 1.300 ppm2 7.826 CV 1 ASSI { 587} ( segid " " and resid 25 and name HD2%) (( segid " " and resid 26 and name HN )) 3.200 1.300 1.300 peak 587 spectrum 1 weight 0.10000E+01 volume 0.10727E-02 ppm1 1.094 ppm2 7.964 CV 1 ASSI { 588} ( segid " " and resid 25 and name HD1%) (( segid " " and resid 26 and name HN )) 3.600 1.600 1.600 peak 588 spectrum 1 weight 0.10000E+01 volume 0.55449E-03 ppm1 1.179 ppm2 7.964 CV 1 ASSI { 589} ( segid " " and resid 25 and name HD2%) (( segid " " and resid 8 and name HN )) 3.000 3.000 3.000 peak 589 spectrum 1 weight 0.10000E+01 volume 0.16199E-02 ppm1 1.098 ppm2 8.199 CV 1 ASSI { 590} ( segid " " and resid 25 and name HD1%) (( segid " " and resid 11 and name HN )) 2.900 1.100 1.100 peak 590 spectrum 1 weight 0.10000E+01 volume 0.19538E-02 ppm1 1.181 ppm2 8.199 CV 1 ASSI { 592} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HE1 )) 4.000 2.000 2.000 peak 592 spectrum 1 weight 0.10000E+01 volume 0.28436E-03 ppm1 0.584 ppm2 7.893 CV 1 ASSI { 593} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 12 and name HZ3 )) 3.300 1.400 1.400 peak 593 spectrum 1 weight 0.10000E+01 volume 0.86265E-03 ppm1 0.584 ppm2 7.077 CV 1 ASSI { 594} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 12 and name HH2 )) 3.900 1.900 1.900 peak 594 spectrum 1 weight 0.10000E+01 volume 0.35897E-03 ppm1 0.588 ppm2 7.158 CV 1 ASSI { 595} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 33 and name HN )) 3.000 1.100 1.100 peak 595 spectrum 1 weight 0.10000E+01 volume 0.16112E-02 ppm1 0.580 ppm2 7.295 CV 1 ASSI { 596} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 12 and name HE3 )) 3.600 1.600 1.600 peak 596 spectrum 1 weight 0.10000E+01 volume 0.57931E-03 ppm1 0.582 ppm2 7.392 CV 1 ASSI { 597} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 12 and name HZ2 )) 3.100 1.200 1.200 peak 597 spectrum 1 weight 0.10000E+01 volume 0.14347E-02 ppm1 0.584 ppm2 7.500 CV 1 ASSI { 598} (( segid " " and resid 27 and name HG )) (( segid " " and resid 28 and name HN )) 3.400 1.500 1.500 peak 598 spectrum 1 weight 0.10000E+01 volume 0.72533E-03 ppm1 0.859 ppm2 7.437 CV 1 ASSI { 599} (( segid " " and resid 27 and name HG )) (( segid " " and resid 30 and name HN )) 4.200 2.200 2.100 peak 599 spectrum 1 weight 0.10000E+01 volume 0.23399E-03 ppm1 0.867 ppm2 7.314 CV 1 ASSI { 600} (( segid " " and resid 27 and name HG )) (( segid " " and resid 24 and name HD2 )) 2.800 1.000 1.000 peak 600 spectrum 1 weight 0.10000E+01 volume 0.27115E-02 ppm1 0.871 ppm2 6.925 CV 1 ASSI { 601} ( segid " " and resid 25 and name HD2%) ( segid " " and resid 19 and name HE% ) 3.700 1.700 1.700 peak 601 spectrum 1 weight 0.10000E+01 volume 0.44722E-03 ppm1 1.091 ppm2 6.928 CV 1 ASSI { 602} ( segid " " and resid 25 and name HD1%) ( segid " " and resid 19 and name HE% ) 2.600 0.900 0.900 peak 602 spectrum 1 weight 0.10000E+01 volume 0.38335E-02 ppm1 1.179 ppm2 6.932 CV 1 ASSI { 603} (( segid " " and resid 17 and name HG3 )) ( segid " " and resid 19 and name HE% ) 2.700 0.900 0.900 peak 603 spectrum 1 weight 0.10000E+01 volume 0.32239E-02 ppm1 1.298 ppm2 6.932 CV 1 ASSI { 604} (( segid " " and resid 25 and name HB3 )) ( segid " " and resid 19 and name HE% ) 3.700 1.700 1.700 peak 604 spectrum 1 weight 0.10000E+01 volume 0.50078E-03 ppm1 1.433 ppm2 6.925 CV 1 ASSI { 605} (( segid " " and resid 17 and name HB3 )) ( segid " " and resid 19 and name HE% ) 3.000 1.100 1.100 peak 605 spectrum 1 weight 0.10000E+01 volume 0.18406E-02 ppm1 1.548 ppm2 6.929 CV 1 ASSI { 608} ( segid " " and resid 25 and name HD2%) ( segid " " and resid 8 and name HD% ) 2.300 0.700 0.700 peak 608 spectrum 1 weight 0.10000E+01 volume 0.80691E-02 ppm1 1.099 ppm2 7.185 CV 1 ASSI { 609} ( segid " " and resid 25 and name HD1%) (( segid " " and resid 28 and name HD2 )) 2.500 0.800 0.800 peak 609 spectrum 1 weight 0.10000E+01 volume 0.49251E-02 ppm1 1.185 ppm2 7.196 CV 1 ASSI { 610} (( segid " " and resid 21 and name HB3 )) (( segid " " and resid 24 and name HN )) 2.700 0.900 0.900 peak 610 spectrum 1 weight 0.10000E+01 volume 0.29684E-02 ppm1 1.101 ppm2 7.353 CV 1 ASSI { 611} ( segid " " and resid 25 and name HD2%) ( segid " " and resid 19 and name HD% ) 2.900 1.100 1.100 peak 611 spectrum 1 weight 0.10000E+01 volume 0.19581E-02 ppm1 1.095 ppm2 7.428 CV 1 ASSI { 612} ( segid " " and resid 25 and name HD1%) ( segid " " and resid 19 and name HD% ) 2.400 0.700 0.700 peak 612 spectrum 1 weight 0.10000E+01 volume 0.65334E-02 ppm1 1.177 ppm2 7.432 CV 1 ASSI { 613} (( segid " " and resid 25 and name HB3 )) ( segid " " and resid 19 and name HD% ) 3.200 1.300 1.300 peak 613 spectrum 1 weight 0.10000E+01 volume 0.10328E-02 ppm1 1.437 ppm2 7.430 CV 1 ASSI { 614} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 28 and name HN )) 2.800 1.000 1.000 peak 614 spectrum 1 weight 0.10000E+01 volume 0.25808E-02 ppm1 1.554 ppm2 7.437 CV 1 ASSI { 615} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 28 and name HN )) 2.500 2.500 3.500 peak 615 spectrum 1 weight 0.10000E+01 volume 0.46188E-02 ppm1 1.671 ppm2 7.435 CV 1 ASSI { 617} ( segid " " and resid 26 and name HB% ) (( segid " " and resid 27 and name HN )) 2.400 0.700 0.700 peak 617 spectrum 1 weight 0.10000E+01 volume 0.68208E-02 ppm1 1.449 ppm2 7.542 CV 1 ASSI { 619} (( segid " " and resid 25 and name HB3 )) (( segid " " and resid 24 and name HN )) 3.600 1.600 1.600 peak 619 spectrum 1 weight 0.10000E+01 volume 0.59092E-03 ppm1 1.429 ppm2 7.351 CV 1 ASSI { 621} (( segid " " and resid 25 and name HB3 )) ( segid " " and resid 8 and name HD% ) 2.800 1.000 1.000 peak 621 spectrum 1 weight 0.10000E+01 volume 0.23254E-02 ppm1 1.429 ppm2 7.192 CV 1 ASSI { 622} (( segid " " and resid 25 and name HG )) ( segid " " and resid 8 and name HD% ) 3.100 3.100 2.900 peak 622 spectrum 1 weight 0.10000E+01 volume 0.12534E-02 ppm1 1.654 ppm2 7.193 CV 1 ASSI { 623} (( segid " " and resid 7 and name HG3 )) ( segid " " and resid 8 and name HE% ) 2.800 1.000 1.000 peak 623 spectrum 1 weight 0.10000E+01 volume 0.25852E-02 ppm1 1.791 ppm2 7.400 CV 1 ASSI { 624} (( segid " " and resid 7 and name HG2 )) ( segid " " and resid 8 and name HE% ) 3.800 1.800 1.800 peak 624 spectrum 1 weight 0.10000E+01 volume 0.40629E-03 ppm1 1.871 ppm2 7.401 CV 1 ASSI { 625} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 31 and name HN )) 2.500 0.800 0.800 peak 625 spectrum 1 weight 0.10000E+01 volume 0.52284E-02 ppm1 1.861 ppm2 7.514 CV 1 OR { 625} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 31 and name HN )) ASSI { 626} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 27 and name HN )) 3.200 1.300 1.300 peak 626 spectrum 1 weight 0.10000E+01 volume 0.11881E-02 ppm1 1.990 ppm2 7.538 CV 1 OR { 626} (( segid " " and resid 29 and name HG3 )) (( segid " " and resid 27 and name HN )) OR { 626} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 27 and name HN )) ASSI { 627} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 31 and name HN )) 3.400 1.400 1.400 peak 627 spectrum 1 weight 0.10000E+01 volume 0.85771E-03 ppm1 2.084 ppm2 7.513 CV 1 ASSI { 628} (( segid " " and resid 25 and name HB2 )) ( segid " " and resid 19 and name HD% ) 3.100 1.200 1.200 peak 628 spectrum 1 weight 0.10000E+01 volume 0.12591E-02 ppm1 1.984 ppm2 7.430 CV 1 ASSI { 630} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 32 and name HN )) 3.500 1.500 1.500 peak 630 spectrum 1 weight 0.10000E+01 volume 0.65566E-03 ppm1 2.010 ppm2 6.968 CV 1 OR { 630} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 32 and name HN )) ASSI { 631} (( segid " " and resid 29 and name HG3 )) ( segid " " and resid 19 and name HE% ) 3.200 1.300 1.300 peak 631 spectrum 1 weight 0.10000E+01 volume 0.12003E-02 ppm1 2.002 ppm2 6.925 CV 1 OR { 631} (( segid " " and resid 29 and name HG2 )) ( segid " " and resid 19 and name HE% ) OR { 631} (( segid " " and resid 29 and name HB2 )) ( segid " " and resid 19 and name HE% ) ASSI { 632} (( segid " " and resid 17 and name HG2 )) ( segid " " and resid 19 and name HE% ) 3.000 1.100 1.100 peak 632 spectrum 1 weight 0.10000E+01 volume 0.17244E-02 ppm1 1.766 ppm2 6.949 CV 1 ASSI { 633} (( segid " " and resid 7 and name HG3 )) ( segid " " and resid 8 and name HD% ) 2.800 0.900 0.900 peak 633 spectrum 1 weight 0.10000E+01 volume 0.27884E-02 ppm1 1.801 ppm2 7.185 CV 1 ASSI { 634} (( segid " " and resid 23 and name HB3 )) (( segid " " and resid 24 and name HN )) 3.200 1.300 1.300 peak 634 spectrum 1 weight 0.10000E+01 volume 0.11315E-02 ppm1 2.623 ppm2 7.353 CV 1 ASSI { 636} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 21 and name HN )) 2.800 1.000 1.000 peak 636 spectrum 1 weight 0.10000E+01 volume 0.22818E-02 ppm1 2.818 ppm2 7.480 CV 1 ASSI { 637} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HE3 )) 2.300 0.600 0.600 peak 637 spectrum 1 weight 0.10000E+01 volume 0.88776E-02 ppm1 2.718 ppm2 7.396 CV 1 ASSI { 638} (( segid " " and resid 23 and name HB2 )) (( segid " " and resid 24 and name HN )) 3.500 1.500 1.500 peak 638 spectrum 1 weight 0.10000E+01 volume 0.66742E-03 ppm1 2.738 ppm2 7.353 CV 1 ASSI { 639} (( segid " " and resid 33 and name HG2 )) (( segid " " and resid 12 and name HH2 )) 3.000 3.000 3.000 peak 639 spectrum 1 weight 0.10000E+01 volume 0.15880E-02 ppm1 2.585 ppm2 7.164 CV 1 ASSI { 640} (( segid " " and resid 33 and name HG2 )) (( segid " " and resid 12 and name HZ3 )) 2.900 2.900 3.100 peak 640 spectrum 1 weight 0.10000E+01 volume 0.18797E-02 ppm1 2.589 ppm2 7.081 CV 1 ASSI { 641} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HZ3 )) 3.100 3.100 2.900 peak 641 spectrum 1 weight 0.10000E+01 volume 0.13845E-02 ppm1 2.718 ppm2 7.080 CV 1 OR { 641} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 12 and name HZ3 )) ASSI { 642} (( segid " " and resid 33 and name HG2 )) (( segid " " and resid 32 and name HN )) 3.400 1.400 1.400 peak 642 spectrum 1 weight 0.10000E+01 volume 0.81257E-03 ppm1 2.599 ppm2 6.965 CV 1 ASSI { 643} (( segid " " and resid 21 and name HD3 )) ( segid " " and resid 19 and name HE% ) 3.700 1.700 1.700 peak 643 spectrum 1 weight 0.10000E+01 volume 0.50426E-03 ppm1 2.629 ppm2 6.924 CV 1 ASSI { 645} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 25 and name HN )) 3.700 1.700 1.700 peak 645 spectrum 1 weight 0.10000E+01 volume 0.46565E-03 ppm1 2.802 ppm2 7.112 CV 1 ASSI { 646} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 25 and name HN )) 3.900 1.900 1.900 peak 646 spectrum 1 weight 0.10000E+01 volume 0.32268E-03 ppm1 2.878 ppm2 7.111 CV 1 ASSI { 647} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 12 and name HD1 )) 2.600 0.900 0.900 peak 647 spectrum 1 weight 0.10000E+01 volume 0.36884E-02 ppm1 2.894 ppm2 6.953 CV 1 ASSI { 648} (( segid " " and resid 28 and name HB3 )) ( segid " " and resid 19 and name HE% ) 3.100 1.200 1.200 peak 648 spectrum 1 weight 0.10000E+01 volume 0.13865E-02 ppm1 2.861 ppm2 6.917 CV 1 ASSI { 649} (( segid " " and resid 21 and name HB2 )) (( segid " " and resid 24 and name HN )) 2.700 0.900 0.900 peak 649 spectrum 1 weight 0.10000E+01 volume 0.29728E-02 ppm1 2.019 ppm2 7.349 CV 1 ASSI { 650} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 33 and name HN )) 3.300 1.300 1.300 peak 650 spectrum 1 weight 0.10000E+01 volume 0.10199E-02 ppm1 2.109 ppm2 7.302 CV 1 ASSI { 651} (( segid " " and resid 19 and name HB3 )) ( segid " " and resid 19 and name HD% ) 2.500 0.800 0.800 peak 651 spectrum 1 weight 0.10000E+01 volume 0.46290E-02 ppm1 2.808 ppm2 7.432 CV 1 ASSI { 652} (( segid " " and resid 19 and name HB3 )) ( segid " " and resid 8 and name HD% ) 3.400 1.400 1.400 peak 652 spectrum 1 weight 0.10000E+01 volume 0.80517E-03 ppm1 2.792 ppm2 7.188 CV 1 ASSI { 653} (( segid " " and resid 12 and name HB3 )) (( segid " " and resid 12 and name HD1 )) 2.500 0.800 0.800 peak 653 spectrum 1 weight 0.10000E+01 volume 0.50252E-02 ppm1 2.703 ppm2 6.950 CV 1 ASSI { 657} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 25 and name HN )) 2.400 0.700 0.700 peak 657 spectrum 1 weight 0.10000E+01 volume 0.62184E-02 ppm1 3.156 ppm2 7.114 CV 1 ASSI { 659} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 27 and name HN )) 3.300 3.300 2.700 peak 659 spectrum 1 weight 0.10000E+01 volume 0.89255E-03 ppm1 3.088 ppm2 7.546 CV 1 ASSI { 660} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 21 and name HN )) 3.400 1.400 1.400 peak 660 spectrum 1 weight 0.10000E+01 volume 0.82810E-03 ppm1 3.336 ppm2 7.483 CV 1 ASSI { 661} (( segid " " and resid 25 and name HA )) ( segid " " and resid 19 and name HD% ) 2.700 0.900 0.900 peak 661 spectrum 1 weight 0.10000E+01 volume 0.31106E-02 ppm1 3.386 ppm2 7.437 CV 1 ASSI { 662} (( segid " " and resid 22 and name HB3 )) ( segid " " and resid 8 and name HE% ) 2.800 1.000 1.000 peak 662 spectrum 1 weight 0.10000E+01 volume 0.24444E-02 ppm1 3.453 ppm2 7.405 CV 1 OR { 662} (( segid " " and resid 22 and name HB2 )) ( segid " " and resid 8 and name HE% ) ASSI { 663} (( segid " " and resid 19 and name HB2 )) ( segid " " and resid 19 and name HD% ) 2.300 0.700 0.700 peak 663 spectrum 1 weight 0.10000E+01 volume 0.79414E-02 ppm1 3.726 ppm2 7.430 CV 1 ASSI { 664} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 21 and name HN )) 2.700 0.900 0.900 peak 664 spectrum 1 weight 0.10000E+01 volume 0.29887E-02 ppm1 3.718 ppm2 7.483 CV 1 ASSI { 665} (( segid " " and resid 29 and name HA )) (( segid " " and resid 31 and name HN )) 3.300 1.400 1.400 peak 665 spectrum 1 weight 0.10000E+01 volume 0.95511E-03 ppm1 3.660 ppm2 7.512 CV 1 ASSI { 666} (( segid " " and resid 29 and name HA )) (( segid " " and resid 30 and name HN )) 3.000 1.100 1.100 peak 666 spectrum 1 weight 0.10000E+01 volume 0.17157E-02 ppm1 3.656 ppm2 7.314 CV 1 ASSI { 667} (( segid " " and resid 29 and name HA )) (( segid " " and resid 28 and name HD2 )) 2.700 0.900 0.900 peak 667 spectrum 1 weight 0.10000E+01 volume 0.34401E-02 ppm1 3.654 ppm2 7.197 CV 1 ASSI { 668} (( segid " " and resid 7 and name HD2 )) ( segid " " and resid 8 and name HD% ) 3.500 1.500 1.500 peak 668 spectrum 1 weight 0.10000E+01 volume 0.67366E-03 ppm1 3.738 ppm2 7.182 CV 1 ASSI { 669} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 25 and name HN )) 3.600 1.700 1.700 peak 669 spectrum 1 weight 0.10000E+01 volume 0.52531E-03 ppm1 3.718 ppm2 7.110 CV 1 ASSI { 670} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 28 and name HD2 )) 2.400 0.700 0.700 peak 670 spectrum 1 weight 0.10000E+01 volume 0.58192E-02 ppm1 3.422 ppm2 7.196 CV 1 ASSI { 671} (( segid " " and resid 29 and name HA )) (( segid " " and resid 32 and name HN )) 2.900 1.100 1.100 peak 671 spectrum 1 weight 0.10000E+01 volume 0.20322E-02 ppm1 3.658 ppm2 6.966 CV 1 ASSI { 672} (( segid " " and resid 19 and name HB2 )) ( segid " " and resid 19 and name HE% ) 3.800 1.800 1.800 peak 672 spectrum 1 weight 0.10000E+01 volume 0.43633E-03 ppm1 3.714 ppm2 6.930 CV 1 ASSI { 673} (( segid " " and resid 25 and name HA )) ( segid " " and resid 19 and name HE% ) 2.800 1.000 1.000 peak 673 spectrum 1 weight 0.10000E+01 volume 0.23167E-02 ppm1 3.392 ppm2 6.944 CV 1 ASSI { 674} (( segid " " and resid 28 and name HB2 )) ( segid " " and resid 19 and name HE% ) 3.100 1.200 1.200 peak 674 spectrum 1 weight 0.10000E+01 volume 0.13559E-02 ppm1 3.082 ppm2 6.932 CV 1 ASSI { 675} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 25 and name HN )) 3.400 1.500 1.500 peak 675 spectrum 1 weight 0.10000E+01 volume 0.75567E-03 ppm1 3.055 ppm2 7.114 CV 1 OR { 675} (( segid " " and resid 8 and name HB2 )) (( segid " " and resid 25 and name HN )) ASSI { 676} (( segid " " and resid 30 and name HE3 )) (( segid " " and resid 30 and name HN )) 3.500 1.600 1.600 peak 676 spectrum 1 weight 0.10000E+01 volume 0.63258E-03 ppm1 2.965 ppm2 7.317 CV 1 OR { 676} (( segid " " and resid 30 and name HE2 )) (( segid " " and resid 30 and name HN )) ASSI { 677} (( segid " " and resid 27 and name HA )) (( segid " " and resid 28 and name HN )) 2.900 1.000 1.000 peak 677 spectrum 1 weight 0.10000E+01 volume 0.21715E-02 ppm1 4.009 ppm2 7.437 CV 1 ASSI { 679} (( segid " " and resid 18 and name HB3 )) ( segid " " and resid 19 and name HD% ) 3.300 3.300 2.700 peak 679 spectrum 1 weight 0.10000E+01 volume 0.85975E-03 ppm1 3.605 ppm2 7.437 CV 1 ASSI { 680} (( segid " " and resid 22 and name HA )) ( segid " " and resid 8 and name HE% ) 2.800 1.000 1.000 peak 680 spectrum 1 weight 0.10000E+01 volume 0.23428E-02 ppm1 3.152 ppm2 7.402 CV 1 ASSI { 681} (( segid " " and resid 24 and name HB3 )) ( segid " " and resid 19 and name HD% ) 2.900 1.000 1.000 peak 681 spectrum 1 weight 0.10000E+01 volume 0.20539E-02 ppm1 3.185 ppm2 7.433 CV 1 ASSI { 682} (( segid " " and resid 32 and name HA )) (( segid " " and resid 33 and name HN )) 3.000 1.100 1.100 peak 682 spectrum 1 weight 0.10000E+01 volume 0.18159E-02 ppm1 3.947 ppm2 7.298 CV 1 ASSI { 683} (( segid " " and resid 24 and name HA )) (( segid " " and resid 28 and name HN )) 3.300 1.400 1.400 peak 683 spectrum 1 weight 0.10000E+01 volume 0.86904E-03 ppm1 4.365 ppm2 7.433 CV 1 ASSI { 684} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HE3 )) 2.600 0.900 0.900 peak 684 spectrum 1 weight 0.10000E+01 volume 0.36114E-02 ppm1 4.445 ppm2 7.394 CV 1 ASSI { 685} (( segid " " and resid 33 and name HA )) (( segid " " and resid 12 and name HZ2 )) 3.400 1.500 1.500 peak 685 spectrum 1 weight 0.10000E+01 volume 0.77570E-03 ppm1 4.406 ppm2 7.497 CV 1 ASSI { 686} (( segid " " and resid 24 and name HA )) (( segid " " and resid 27 and name HN )) 3.000 1.100 1.100 peak 686 spectrum 1 weight 0.10000E+01 volume 0.17985E-02 ppm1 4.367 ppm2 7.547 CV 1 ASSI { 687} (( segid " " and resid 20 and name HA )) (( segid " " and resid 21 and name HN )) 3.100 1.200 1.200 peak 687 spectrum 1 weight 0.10000E+01 volume 0.13772E-02 ppm1 4.713 ppm2 7.483 CV 1 ASSI { 688} (( segid " " and resid 21 and name HA )) ( segid " " and resid 8 and name HE% ) 2.500 0.800 0.800 peak 688 spectrum 1 weight 0.10000E+01 volume 0.56116E-02 ppm1 4.613 ppm2 7.404 CV 1 ASSI { 689} (( segid " " and resid 8 and name HA )) ( segid " " and resid 19 and name HD% ) 4.300 2.300 2.000 peak 689 spectrum 1 weight 0.10000E+01 volume 0.20409E-03 ppm1 4.746 ppm2 7.435 CV 1 ASSI { 690} (( segid " " and resid 18 and name HA )) ( segid " " and resid 19 and name HD% ) 2.700 0.900 0.900 peak 690 spectrum 1 weight 0.10000E+01 volume 0.30598E-02 ppm1 5.111 ppm2 7.430 CV 1 ASSI { 691} (( segid " " and resid 18 and name HA )) ( segid " " and resid 19 and name HE% ) 3.400 1.400 1.400 peak 691 spectrum 1 weight 0.10000E+01 volume 0.80299E-03 ppm1 5.107 ppm2 6.924 CV 1 ASSI { 692} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HD1 )) 3.600 1.600 1.600 peak 692 spectrum 1 weight 0.10000E+01 volume 0.58744E-03 ppm1 4.449 ppm2 6.952 CV 1 ASSI { 693} (( segid " " and resid 15 and name HA )) (( segid " " and resid 12 and name HD1 )) 3.500 1.500 1.500 peak 693 spectrum 1 weight 0.10000E+01 volume 0.64202E-03 ppm1 4.607 ppm2 6.947 CV 1 ASSI { 694} (( segid " " and resid 33 and name HA )) (( segid " " and resid 12 and name HZ3 )) 3.500 1.600 1.600 peak 694 spectrum 1 weight 0.10000E+01 volume 0.62111E-03 ppm1 4.422 ppm2 7.079 CV 1 ASSI { 695} (( segid " " and resid 24 and name HA )) (( segid " " and resid 25 and name HN )) 3.100 1.200 1.200 peak 695 spectrum 1 weight 0.10000E+01 volume 0.12655E-02 ppm1 4.357 ppm2 7.112 CV 1 ASSI { 696} (( segid " " and resid 33 and name HA )) (( segid " " and resid 12 and name HH2 )) 3.000 1.200 1.200 peak 696 spectrum 1 weight 0.10000E+01 volume 0.15227E-02 ppm1 4.402 ppm2 7.163 CV 1 ASSI { 697} (( segid " " and resid 6 and name HA )) ( segid " " and resid 8 and name HD% ) 3.400 3.400 2.600 peak 697 spectrum 1 weight 0.10000E+01 volume 0.80618E-03 ppm1 4.500 ppm2 7.190 CV 1 ASSI { 698} (( segid " " and resid 21 and name HA )) ( segid " " and resid 8 and name HD% ) 3.000 1.100 1.100 peak 698 spectrum 1 weight 0.10000E+01 volume 0.17680E-02 ppm1 4.609 ppm2 7.188 CV 1 ASSI { 699} (( segid " " and resid 28 and name HA )) (( segid " " and resid 30 and name HN )) 3.500 1.500 1.500 peak 699 spectrum 1 weight 0.10000E+01 volume 0.71546E-03 ppm1 4.119 ppm2 7.314 CV 1 ASSI { 700} (( segid " " and resid 28 and name HA )) (( segid " " and resid 31 and name HN )) 3.300 1.400 1.400 peak 700 spectrum 1 weight 0.10000E+01 volume 0.89357E-03 ppm1 4.119 ppm2 7.511 CV 1 ASSI { 701} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 21 and name HN )) 3.600 1.600 1.600 peak 701 spectrum 1 weight 0.10000E+01 volume 0.54404E-03 ppm1 4.160 ppm2 7.484 CV 1 ASSI { 702} (( segid " " and resid 9 and name HA )) ( segid " " and resid 19 and name HD% ) 3.400 1.500 1.500 peak 702 spectrum 1 weight 0.10000E+01 volume 0.75436E-03 ppm1 4.496 ppm2 7.432 CV 1 ASSI { 703} ( segid " " and resid 25 and name HD1%) (( segid " " and resid 19 and name HZ )) 3.600 1.600 1.600 peak 703 spectrum 1 weight 0.10000E+01 volume 0.59078E-03 ppm1 1.174 ppm2 6.335 CV 1 ASSI { 704} (( segid " " and resid 17 and name HG3 )) (( segid " " and resid 19 and name HZ )) 2.800 1.000 1.000 peak 704 spectrum 1 weight 0.10000E+01 volume 0.27550E-02 ppm1 1.294 ppm2 6.332 CV 1 ASSI { 705} (( segid " " and resid 17 and name HB3 )) (( segid " " and resid 19 and name HZ )) 2.700 0.900 0.900 peak 705 spectrum 1 weight 0.10000E+01 volume 0.32573E-02 ppm1 1.534 ppm2 6.332 CV 1 OR { 705} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 19 and name HZ )) ASSI { 706} (( segid " " and resid 17 and name HG2 )) (( segid " " and resid 19 and name HZ )) 3.700 1.700 1.700 peak 706 spectrum 1 weight 0.10000E+01 volume 0.49236E-03 ppm1 1.763 ppm2 6.334 CV 1 ASSI { 707} (( segid " " and resid 29 and name HG2 )) (( segid " " and resid 32 and name HD2 )) 2.500 0.800 0.800 peak 707 spectrum 1 weight 0.10000E+01 volume 0.45999E-02 ppm1 2.001 ppm2 6.116 CV 1 ASSI { 708} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 32 and name HD2 )) 2.700 0.900 0.900 peak 708 spectrum 1 weight 0.10000E+01 volume 0.28653E-02 ppm1 2.715 ppm2 6.114 CV 1 ASSI { 709} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 19 and name HZ )) 2.700 0.900 0.900 peak 709 spectrum 1 weight 0.10000E+01 volume 0.32645E-02 ppm1 2.881 ppm2 6.332 CV 1 ASSI { 710} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 19 and name HZ )) 2.900 1.100 1.100 peak 710 spectrum 1 weight 0.10000E+01 volume 0.19915E-02 ppm1 3.101 ppm2 6.332 CV 1 ASSI { 712} (( segid " " and resid 10 and name HB2 )) (( segid " " and resid 19 and name HZ )) 3.600 1.700 1.700 peak 712 spectrum 1 weight 0.10000E+01 volume 0.52430E-03 ppm1 3.421 ppm2 6.336 CV 1 ASSI { 714} (( segid " " and resid 29 and name HA )) (( segid " " and resid 32 and name HD2 )) 2.200 0.600 0.600 peak 714 spectrum 1 weight 0.10000E+01 volume 0.10921E-01 ppm1 3.650 ppm2 6.117 CV 1 ASSI { 715} (( segid " " and resid 28 and name HA )) (( segid " " and resid 19 and name HZ )) 3.500 1.600 1.600 peak 715 spectrum 1 weight 0.10000E+01 volume 0.62271E-03 ppm1 4.116 ppm2 6.334 CV 1 ASSI { 716} (( segid " " and resid 21 and name HN )) (( segid " " and resid 20 and name HN )) 2.500 2.500 3.500 peak 716 spectrum 1 weight 0.10000E+01 volume 0.44315E-02 ppm1 7.491 ppm2 9.888 CV 1 ASSI { 717} (( segid " " and resid 32 and name HE1 )) (( segid " " and resid 12 and name HE1 )) 4.000 2.000 2.000 peak 717 spectrum 1 weight 0.10000E+01 volume 0.28726E-03 ppm1 7.901 ppm2 10.070 CV 1 ASSI { 718} (( segid " " and resid 32 and name HD2 )) (( segid " " and resid 12 and name HN )) 4.200 2.200 2.100 peak 718 spectrum 1 weight 0.10000E+01 volume 0.23660E-03 ppm1 6.120 ppm2 9.399 CV 1 ASSI { 719} (( segid " " and resid 12 and name HD1 )) (( segid " " and resid 12 and name HN )) 3.300 3.300 2.700 peak 719 spectrum 1 weight 0.10000E+01 volume 0.93189E-03 ppm1 6.952 ppm2 9.399 CV 1 ASSI { 720} (( segid " " and resid 12 and name HE3 )) (( segid " " and resid 12 and name HN )) 3.400 1.400 1.400 peak 720 spectrum 1 weight 0.10000E+01 volume 0.84712E-03 ppm1 7.400 ppm2 9.401 CV 1 ASSI { 721} (( segid " " and resid 11 and name HN )) (( segid " " and resid 12 and name HN )) 2.300 0.700 0.700 peak 721 spectrum 1 weight 0.10000E+01 volume 0.77744E-02 ppm1 8.205 ppm2 9.400 CV 1 ASSI { 722} (( segid " " and resid 32 and name HD2 )) (( segid " " and resid 29 and name HN )) 4.100 2.100 2.100 peak 722 spectrum 1 weight 0.10000E+01 volume 0.27231E-03 ppm1 6.117 ppm2 8.710 CV 1 ASSI { 724} ( segid " " and resid 19 and name HE% ) (( segid " " and resid 10 and name HN )) 3.600 1.600 1.600 peak 724 spectrum 1 weight 0.10000E+01 volume 0.57539E-03 ppm1 6.947 ppm2 8.831 CV 1 ASSI { 725} ( segid " " and resid 19 and name HE% ) (( segid " " and resid 19 and name HN )) 3.400 1.500 1.500 peak 725 spectrum 1 weight 0.10000E+01 volume 0.75524E-03 ppm1 6.939 ppm2 8.732 CV 1 ASSI { 726} ( segid " " and resid 8 and name HD% ) (( segid " " and resid 9 and name HN )) 2.900 2.900 3.100 peak 726 spectrum 1 weight 0.10000E+01 volume 0.22557E-02 ppm1 7.186 ppm2 8.634 CV 1 ASSI { 727} (( segid " " and resid 28 and name HD2 )) (( segid " " and resid 29 and name HN )) 3.100 1.200 1.200 peak 727 spectrum 1 weight 0.10000E+01 volume 0.13000E-02 ppm1 7.198 ppm2 8.710 CV 1 ASSI { 728} ( segid " " and resid 8 and name HD% ) (( segid " " and resid 19 and name HN )) 3.700 1.700 1.700 peak 728 spectrum 1 weight 0.10000E+01 volume 0.50412E-03 ppm1 7.197 ppm2 8.744 CV 1 ASSI { 729} (( segid " " and resid 30 and name HN )) (( segid " " and resid 29 and name HN )) 2.600 0.900 0.900 peak 729 spectrum 1 weight 0.10000E+01 volume 0.37058E-02 ppm1 7.316 ppm2 8.711 CV 1 ASSI { 730} ( segid " " and resid 8 and name HE% ) (( segid " " and resid 22 and name HN )) 2.700 0.900 0.900 peak 730 spectrum 1 weight 0.10000E+01 volume 0.31803E-02 ppm1 7.415 ppm2 8.629 CV 1 ASSI { 731} (( segid " " and resid 21 and name HN )) (( segid " " and resid 22 and name HN )) 4.100 2.100 2.100 peak 731 spectrum 1 weight 0.10000E+01 volume 0.24081E-03 ppm1 7.481 ppm2 8.630 CV 1 ASSI { 732} (( segid " " and resid 28 and name HN )) (( segid " " and resid 29 and name HN )) 2.700 0.900 0.900 peak 732 spectrum 1 weight 0.10000E+01 volume 0.29582E-02 ppm1 7.441 ppm2 8.712 CV 1 ASSI { 733} ( segid " " and resid 19 and name HD% ) (( segid " " and resid 19 and name HN )) 2.700 0.900 0.900 peak 733 spectrum 1 weight 0.10000E+01 volume 0.33603E-02 ppm1 7.437 ppm2 8.745 CV 1 ASSI { 734} (( segid " " and resid 27 and name HN )) (( segid " " and resid 29 and name HN )) 4.200 2.200 2.100 peak 734 spectrum 1 weight 0.10000E+01 volume 0.23181E-03 ppm1 7.548 ppm2 8.711 CV 1 ASSI { 735} ( segid " " and resid 19 and name HD% ) (( segid " " and resid 10 and name HN )) 3.500 1.500 1.500 peak 735 spectrum 1 weight 0.10000E+01 volume 0.67569E-03 ppm1 7.440 ppm2 8.831 CV 1 ASSI { 736} (( segid " " and resid 24 and name HN )) (( segid " " and resid 23 and name HN )) 2.600 0.800 0.800 peak 736 spectrum 1 weight 0.10000E+01 volume 0.43764E-02 ppm1 7.359 ppm2 8.883 CV 1 ASSI { 737} ( segid " " and resid 19 and name HD% ) (( segid " " and resid 23 and name HN )) 3.600 3.600 2.400 peak 737 spectrum 1 weight 0.10000E+01 volume 0.60413E-03 ppm1 7.432 ppm2 8.882 CV 1 OR { 737} (( segid " " and resid 28 and name HN )) (( segid " " and resid 23 and name HN )) ASSI { 738} (( segid " " and resid 28 and name HD2 )) (( segid " " and resid 10 and name HN )) 3.700 3.700 2.300 peak 738 spectrum 1 weight 0.10000E+01 volume 0.45186E-03 ppm1 7.197 ppm2 8.834 CV 1 ASSI { 739} (( segid " " and resid 29 and name HE )) (( segid " " and resid 29 and name HN )) 4.100 2.100 2.100 peak 739 spectrum 1 weight 0.10000E+01 volume 0.25533E-03 ppm1 7.648 ppm2 8.708 CV 1 ASSI { 740} (( segid " " and resid 9 and name HE21)) (( segid " " and resid 10 and name HN )) 3.800 1.800 1.800 peak 740 spectrum 1 weight 0.10000E+01 volume 0.38495E-03 ppm1 7.727 ppm2 8.836 CV 1 ASSI { 741} (( segid " " and resid 18 and name HN )) (( segid " " and resid 19 and name HN )) 3.900 1.900 1.900 peak 741 spectrum 1 weight 0.10000E+01 volume 0.32558E-03 ppm1 7.805 ppm2 8.745 CV 1 ASSI { 742} (( segid " " and resid 8 and name HN )) (( segid " " and resid 19 and name HN )) 2.900 1.000 1.000 peak 742 spectrum 1 weight 0.10000E+01 volume 0.21120E-02 ppm1 8.202 ppm2 8.744 CV 1 ASSI { 744} (( segid " " and resid 11 and name HN )) (( segid " " and resid 10 and name HN )) 3.300 1.300 1.300 peak 744 spectrum 1 weight 0.10000E+01 volume 0.10065E-02 ppm1 8.202 ppm2 8.838 CV 1 ASSI { 745} (( segid " " and resid 8 and name HN )) (( segid " " and resid 9 and name HN )) 3.100 1.200 1.200 peak 745 spectrum 1 weight 0.10000E+01 volume 0.14675E-02 ppm1 8.204 ppm2 8.637 CV 1 ASSI { 746} (( segid " " and resid 18 and name HN )) (( segid " " and resid 17 and name HN )) 3.400 1.400 1.400 peak 746 spectrum 1 weight 0.10000E+01 volume 0.79762E-03 ppm1 7.813 ppm2 8.461 CV 1 ASSI { 747} (( segid " " and resid 22 and name HN )) (( segid " " and resid 23 and name HN )) 2.500 0.800 0.800 peak 747 spectrum 1 weight 0.10000E+01 volume 0.46028E-02 ppm1 8.632 ppm2 8.881 CV 1 ASSI { 748} (( segid " " and resid 19 and name HZ )) (( segid " " and resid 28 and name HE1 )) 3.800 1.800 1.800 peak 748 spectrum 1 weight 0.10000E+01 volume 0.38829E-03 ppm1 6.339 ppm2 7.824 CV 1 ASSI { 750} ( segid " " and resid 19 and name HE% ) (( segid " " and resid 21 and name HE )) 2.800 1.000 1.000 peak 750 spectrum 1 weight 0.10000E+01 volume 0.25373E-02 ppm1 6.949 ppm2 8.088 CV 1 ASSI { 751} (( segid " " and resid 12 and name HD1 )) (( segid " " and resid 15 and name HN )) 3.100 1.200 1.200 peak 751 spectrum 1 weight 0.10000E+01 volume 0.14266E-02 ppm1 6.955 ppm2 8.203 CV 1 ASSI { 752} (( segid " " and resid 25 and name HN )) (( segid " " and resid 26 and name HN )) 2.500 0.800 0.800 peak 752 spectrum 1 weight 0.10000E+01 volume 0.44228E-02 ppm1 7.113 ppm2 7.965 CV 1 ASSI { 753} (( segid " " and resid 33 and name HN )) (( segid " " and resid 34 and name HN )) 2.500 0.800 0.800 peak 753 spectrum 1 weight 0.10000E+01 volume 0.56029E-02 ppm1 7.304 ppm2 7.860 CV 1 ASSI { 754} ( segid " " and resid 19 and name HE% ) (( segid " " and resid 28 and name HE1 )) 3.200 1.300 1.300 peak 754 spectrum 1 weight 0.10000E+01 volume 0.11032E-02 ppm1 6.949 ppm2 7.826 CV 1 ASSI { 755} (( segid " " and resid 27 and name HN )) (( segid " " and resid 26 and name HN )) 2.600 0.800 0.800 peak 755 spectrum 1 weight 0.10000E+01 volume 0.40672E-02 ppm1 7.546 ppm2 7.964 CV 1 ASSI { 756} (( segid " " and resid 28 and name HN )) (( segid " " and resid 26 and name HN )) 2.800 1.000 1.000 peak 756 spectrum 1 weight 0.10000E+01 volume 0.27507E-02 ppm1 7.439 ppm2 7.964 CV 1 ASSI { 757} (( segid " " and resid 35 and name HN )) (( segid " " and resid 34 and name HN )) 2.700 0.900 0.900 peak 757 spectrum 1 weight 0.10000E+01 volume 0.28363E-02 ppm1 7.690 ppm2 7.859 CV 1 ASSI { 758} (( segid " " and resid 32 and name HD2 )) (( segid " " and resid 28 and name HD2 )) 3.100 1.200 1.200 peak 758 spectrum 1 weight 0.10000E+01 volume 0.12641E-02 ppm1 6.112 ppm2 7.197 CV 1 ASSI { 759} (( segid " " and resid 19 and name HZ )) (( segid " " and resid 28 and name HD2 )) 3.500 1.500 1.500 peak 759 spectrum 1 weight 0.10000E+01 volume 0.66277E-03 ppm1 6.344 ppm2 7.200 CV 1 ASSI { 760} (( segid " " and resid 32 and name HD2 )) (( segid " " and resid 12 and name HE3 )) 3.900 1.900 1.900 peak 760 spectrum 1 weight 0.10000E+01 volume 0.34576E-03 ppm1 6.123 ppm2 7.392 CV 1 ASSI { 761} (( segid " " and resid 32 and name HN )) (( segid " " and resid 33 and name HN )) 2.200 0.600 0.600 peak 761 spectrum 1 weight 0.10000E+01 volume 0.10165E-01 ppm1 6.963 ppm2 7.301 CV 1 ASSI { 765} (( segid " " and resid 12 and name HD1 )) (( segid " " and resid 29 and name HE )) 2.400 2.400 3.600 peak 765 spectrum 1 weight 0.10000E+01 volume 0.63621E-02 ppm1 6.935 ppm2 7.647 CV 1 OR { 765} ( segid " " and resid 19 and name HE% ) (( segid " " and resid 29 and name HE )) ASSI { 766} (( segid " " and resid 12 and name HZ3 )) (( segid " " and resid 29 and name HE )) 2.800 1.000 1.000 peak 766 spectrum 1 weight 0.10000E+01 volume 0.27550E-02 ppm1 7.083 ppm2 7.647 CV 1 ASSI { 767} (( segid " " and resid 30 and name HN )) (( segid " " and resid 31 and name HN )) 2.700 0.900 0.900 peak 767 spectrum 1 weight 0.10000E+01 volume 0.29031E-02 ppm1 7.321 ppm2 7.513 CV 1 ASSI { 768} (( segid " " and resid 18 and name HA )) (( segid " " and resid 9 and name HA )) 3.300 3.300 2.700 peak 768 spectrum 1 weight 0.10000E+01 volume 0.93348E-03 ppm1 5.108 ppm2 4.490 CV 1 ASSI { 769} (( segid " " and resid 20 and name HA )) (( segid " " and resid 6 and name HA )) 3.700 1.800 1.800 peak 769 spectrum 1 weight 0.10000E+01 volume 0.44069E-03 ppm1 4.721 ppm2 4.489 CV 1 ASSI { 771} (( segid " " and resid 3 and name HA )) (( segid " " and resid 4 and name HA2 )) 3.100 1.200 1.200 peak 771 spectrum 1 weight 0.10000E+01 volume 0.12805E-02 ppm1 4.417 ppm2 3.933 CV 1 OR { 771} (( segid " " and resid 3 and name HA )) (( segid " " and resid 4 and name HA1 )) ASSI { 774} (( segid " " and resid 20 and name HA )) (( segid " " and resid 7 and name HD2 )) 2.900 1.000 1.000 peak 774 spectrum 1 weight 0.10000E+01 volume 0.21280E-02 ppm1 4.719 ppm2 3.720 CV 1 ASSI { 775} (( segid " " and resid 20 and name HA )) (( segid " " and resid 7 and name HD3 )) 2.500 2.500 3.500 peak 775 spectrum 1 weight 0.10000E+01 volume 0.47306E-02 ppm1 4.713 ppm2 3.651 CV 1 ASSI { 777} (( segid " " and resid 9 and name HA )) (( segid " " and resid 18 and name HB3 )) 2.700 0.900 0.900 peak 777 spectrum 1 weight 0.10000E+01 volume 0.30555E-02 ppm1 4.498 ppm2 3.598 CV 1 ASSI { 778} (( segid " " and resid 9 and name HA )) (( segid " " and resid 18 and name HB2 )) 2.900 1.000 1.000 peak 778 spectrum 1 weight 0.10000E+01 volume 0.21367E-02 ppm1 4.501 ppm2 3.767 CV 1 ASSI { 779} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HD3 )) 2.700 0.900 0.900 peak 779 spectrum 1 weight 0.10000E+01 volume 0.34024E-02 ppm1 4.183 ppm2 3.162 CV 1 ASSI { 780} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 21 and name HD2 )) 3.000 3.000 3.000 peak 780 spectrum 1 weight 0.10000E+01 volume 0.17070E-02 ppm1 4.087 ppm2 3.162 CV 1 ASSI { 781} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 8 and name HB2 )) 2.900 1.000 1.000 peak 781 spectrum 1 weight 0.10000E+01 volume 0.20917E-02 ppm1 3.726 ppm2 3.033 CV 1 ASSI { 782} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 24 and name HB3 )) 3.700 1.700 1.700 peak 782 spectrum 1 weight 0.10000E+01 volume 0.50064E-03 ppm1 3.717 ppm2 3.163 CV 1 ASSI { 783} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 24 and name HB2 )) 4.300 2.300 2.000 peak 783 spectrum 1 weight 0.10000E+01 volume 0.20525E-03 ppm1 3.728 ppm2 3.328 CV 1 ASSI { 784} (( segid " " and resid 26 and name HA )) (( segid " " and resid 29 and name HD3 )) 3.300 1.300 1.300 peak 784 spectrum 1 weight 0.10000E+01 volume 0.10084E-02 ppm1 4.033 ppm2 3.385 CV 1 ASSI { 786} (( segid " " and resid 30 and name HA )) (( segid " " and resid 33 and name HG2 )) 3.200 1.300 1.300 peak 786 spectrum 1 weight 0.10000E+01 volume 0.11714E-02 ppm1 3.973 ppm2 2.586 CV 1 ASSI { 787} (( segid " " and resid 28 and name HA )) (( segid " " and resid 28 and name HB3 )) 2.300 0.600 0.600 peak 787 spectrum 1 weight 0.10000E+01 volume 0.89299E-02 ppm1 4.117 ppm2 2.881 CV 1 ASSI { 790} (( segid " " and resid 23 and name HA )) ( segid " " and resid 26 and name HB% ) 2.200 0.600 0.600 peak 790 spectrum 1 weight 0.10000E+01 volume 0.93944E-02 ppm1 4.319 ppm2 1.446 CV 1 ASSI { 791} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HB2 )) 2.600 0.900 0.900 peak 791 spectrum 1 weight 0.10000E+01 volume 0.36361E-02 ppm1 4.489 ppm2 2.084 CV 1 ASSI { 792} (( segid " " and resid 13 and name HA )) (( segid " " and resid 13 and name HB2 )) 2.400 0.700 0.700 peak 792 spectrum 1 weight 0.10000E+01 volume 0.66060E-02 ppm1 4.089 ppm2 2.045 CV 1 ASSI { 793} (( segid " " and resid 26 and name HA )) (( segid " " and resid 29 and name HB2 )) 2.100 0.600 0.600 peak 793 spectrum 1 weight 0.10000E+01 volume 0.12771E-01 ppm1 4.009 ppm2 1.996 CV 1 ASSI { 794} (( segid " " and resid 13 and name HA )) (( segid " " and resid 13 and name HD2 )) 2.300 2.300 3.700 peak 794 spectrum 1 weight 0.10000E+01 volume 0.72838E-02 ppm1 4.089 ppm2 1.622 CV 1 ASSI { 795} (( segid " " and resid 26 and name HA )) ( segid " " and resid 25 and name HD1%) 2.900 2.900 3.100 peak 795 spectrum 1 weight 0.10000E+01 volume 0.18551E-02 ppm1 4.029 ppm2 1.172 CV 1 ASSI { 801} (( segid " " and resid 10 and name HA )) ( segid " " and resid 25 and name HD1%) 2.300 0.700 0.700 peak 801 spectrum 1 weight 0.10000E+01 volume 0.80401E-02 ppm1 4.590 ppm2 1.177 CV 1 ASSI { 803} (( segid " " and resid 24 and name HA )) (( segid " " and resid 27 and name HG )) 2.500 0.800 0.800 peak 803 spectrum 1 weight 0.10000E+01 volume 0.44257E-02 ppm1 4.363 ppm2 0.858 CV 1 ASSI { 804} (( segid " " and resid 7 and name HD3 )) (( segid " " and resid 7 and name HG3 )) 2.400 0.700 0.700 peak 804 spectrum 1 weight 0.10000E+01 volume 0.62184E-02 ppm1 3.659 ppm2 1.797 CV 1 ASSI { 805} (( segid " " and resid 10 and name HB3 )) ( segid " " and resid 25 and name HD1%) 2.600 0.900 0.900 peak 805 spectrum 1 weight 0.10000E+01 volume 0.35882E-02 ppm1 2.862 ppm2 1.174 CV 1 ASSI { 807} (( segid " " and resid 8 and name HB3 )) ( segid " " and resid 25 and name HD2%) 2.200 0.600 0.600 peak 807 spectrum 1 weight 0.10000E+01 volume 0.11519E-01 ppm1 3.035 ppm2 1.088 CV 1 ASSI { 808} (( segid " " and resid 8 and name HB3 )) ( segid " " and resid 25 and name HD1%) 2.800 0.900 0.900 peak 808 spectrum 1 weight 0.10000E+01 volume 0.27841E-02 ppm1 3.046 ppm2 1.181 CV 1 ASSI { 809} (( segid " " and resid 22 and name HA )) ( segid " " and resid 25 and name HD1%) 3.300 3.300 2.700 peak 809 spectrum 1 weight 0.10000E+01 volume 0.90039E-03 ppm1 3.153 ppm2 1.180 CV 1 OR { 809} (( segid " " and resid 24 and name HB3 )) ( segid " " and resid 25 and name HD1%) OR { 809} (( segid " " and resid 17 and name HD3 )) ( segid " " and resid 25 and name HD1%) OR { 809} (( segid " " and resid 17 and name HD2 )) ( segid " " and resid 25 and name HD1%) ASSI { 810} (( segid " " and resid 22 and name HA )) (( segid " " and resid 25 and name HB2 )) 3.200 3.200 2.800 peak 810 spectrum 1 weight 0.10000E+01 volume 0.11612E-02 ppm1 3.144 ppm2 1.970 CV 1 ASSI { 811} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 25 and name HB2 )) 2.800 1.000 1.000 peak 811 spectrum 1 weight 0.10000E+01 volume 0.26621E-02 ppm1 3.046 ppm2 1.974 CV 1 ASSI { 812} (( segid " " and resid 23 and name HB3 )) ( segid " " and resid 26 and name HB% ) 3.700 1.700 1.700 peak 812 spectrum 1 weight 0.10000E+01 volume 0.51326E-03 ppm1 2.620 ppm2 1.444 CV 1 ASSI { 813} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 32 and name HB3 )) 1.900 0.400 0.400 peak 813 spectrum 1 weight 0.10000E+01 volume 0.26868E-01 ppm1 2.086 ppm2 0.580 CV 1 ASSI { 814} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HB3 )) 2.300 0.700 0.700 peak 814 spectrum 1 weight 0.10000E+01 volume 0.78702E-02 ppm1 3.953 ppm2 0.578 CV 1 ASSI { 815} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 8 and name HN )) 3.800 1.800 1.800 peak 815 spectrum 1 weight 0.10000E+01 volume 0.43575E-03 ppm1 1.283 ppm2 8.201 CV 1 ASSI { 816} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 8 and name HN )) 3.000 1.100 1.100 peak 816 spectrum 1 weight 0.10000E+01 volume 0.16925E-02 ppm1 2.016 ppm2 8.199 CV 1 ASSI { 818} (( segid " " and resid 7 and name HB3 )) ( segid " " and resid 8 and name HD% ) 3.000 1.100 1.100 peak 818 spectrum 1 weight 0.10000E+01 volume 0.16968E-02 ppm1 1.283 ppm2 7.187 CV 1 ASSI { 819} (( segid " " and resid 7 and name HB2 )) ( segid " " and resid 8 and name HD% ) 2.800 1.000 1.000 peak 819 spectrum 1 weight 0.10000E+01 volume 0.24473E-02 ppm1 2.012 ppm2 7.188 CV 1 ASSI { 820} (( segid " " and resid 21 and name HD2 )) (( segid " " and resid 21 and name HH22)) 3.600 1.600 1.600 peak 820 spectrum 1 weight 0.10000E+01 volume 0.56479E-03 ppm1 3.151 ppm2 8.283 CV 1 OR { 820} (( segid " " and resid 21 and name HD2 )) (( segid " " and resid 21 and name HH21)) ASSI { 821} (( segid " " and resid 21 and name HD3 )) (( segid " " and resid 21 and name HH22)) 3.100 1.200 1.200 peak 821 spectrum 1 weight 0.10000E+01 volume 0.12823E-02 ppm1 2.642 ppm2 8.284 CV 1 OR { 821} (( segid " " and resid 21 and name HD3 )) (( segid " " and resid 21 and name HH21)) ASSI { 822} (( segid " " and resid 29 and name HD3 )) (( segid " " and resid 29 and name HE )) 2.600 0.800 0.800 peak 822 spectrum 1 weight 0.10000E+01 volume 0.43357E-02 ppm1 3.394 ppm2 7.649 CV 1 ASSI { 823} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 29 and name HE )) 3.000 1.100 1.100 peak 823 spectrum 1 weight 0.10000E+01 volume 0.16170E-02 ppm1 3.556 ppm2 7.649 CV 1 ASSI { 824} (( segid " " and resid 29 and name HG2 )) (( segid " " and resid 29 and name HE )) 2.600 0.900 0.900 peak 824 spectrum 1 weight 0.10000E+01 volume 0.38204E-02 ppm1 2.003 ppm2 7.650 CV 1 ASSI { 826} ( segid " " and resid 11 and name HG2%) (( segid " " and resid 11 and name HN )) 2.800 1.000 1.000 peak 826 spectrum 1 weight 0.10000E+01 volume 0.23602E-02 ppm1 1.320 ppm2 8.201 CV 1 ASSI { 827} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HN )) 2.500 0.800 0.800 peak 827 spectrum 1 weight 0.10000E+01 volume 0.47828E-02 ppm1 3.143 ppm2 8.626 CV 1 ASSI { 828} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 19 and name HB3 )) 2.400 0.700 0.700 peak 828 spectrum 1 weight 0.10000E+01 volume 0.68875E-02 ppm1 3.712 ppm2 2.807 CV 1 ASSI { 829} (( segid " " and resid 3 and name HB )) ( segid " " and resid 3 and name HG2%) 2.900 1.100 1.100 peak 829 spectrum 1 weight 0.10000E+01 volume 0.19625E-02 ppm1 4.287 ppm2 1.231 CV 1 ASSI { 830} (( segid " " and resid 2 and name HB2 )) (( segid " " and resid 2 and name HB3 )) 2.900 2.900 3.100 peak 830 spectrum 1 weight 0.10000E+01 volume 0.20525E-02 ppm1 1.828 ppm2 0.889 CV 1 ASSI { 832} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 32 and name HN )) 2.400 0.700 0.700 peak 832 spectrum 1 weight 0.10000E+01 volume 0.59542E-02 ppm1 2.091 ppm2 6.971 CV 1 ASSI { 833} (( segid " " and resid 7 and name HB2 )) ( segid " " and resid 8 and name HE% ) 3.500 1.500 1.500 peak 833 spectrum 1 weight 0.10000E+01 volume 0.69151E-03 ppm1 2.020 ppm2 7.402 CV 1 ASSI { 834} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 14 and name HN )) 2.500 0.800 0.800 peak 834 spectrum 1 weight 0.10000E+01 volume 0.47131E-02 ppm1 2.972 ppm2 8.873 CV 1 OR { 834} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 14 and name HN )) ASSI { 835} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HN )) 2.400 0.700 0.700 peak 835 spectrum 1 weight 0.10000E+01 volume 0.70530E-02 ppm1 4.269 ppm2 8.874 CV 1 ASSI { 836} (( segid " " and resid 13 and name HA )) (( segid " " and resid 14 and name HN )) 2.000 2.000 4.000 peak 836 spectrum 1 weight 0.10000E+01 volume 0.20075E-01 ppm1 4.087 ppm2 8.874 CV 1 ASSI { 837} (( segid " " and resid 13 and name HD2 )) (( segid " " and resid 14 and name HN )) 2.800 1.000 1.000 peak 837 spectrum 1 weight 0.10000E+01 volume 0.23529E-02 ppm1 1.624 ppm2 8.875 CV 1 ASSI { 838} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HB3 )) 2.100 0.600 0.600 peak 838 spectrum 1 weight 0.10000E+01 volume 0.14016E-01 ppm1 4.270 ppm2 2.970 CV 1 OR { 838} (( segid " " and resid 14 and name HA )) (( segid " " and resid 14 and name HB2 )) ASSI { 839} (( segid " " and resid 2 and name HA )) (( segid " " and resid 2 and name HN )) 3.700 1.800 1.800 peak 839 spectrum 1 weight 0.10000E+01 volume 0.43778E-03 ppm1 4.166 ppm2 8.155 CV 1 ASSI { 840} (( segid " " and resid 2 and name HA )) (( segid " " and resid 2 and name HB2 )) 3.600 1.700 1.700 peak 840 spectrum 1 weight 0.10000E+01 volume 0.52183E-03 ppm1 4.159 ppm2 1.817 CV 1 ASSI { 845} (( segid " " and resid 31 and name HN )) (( segid " " and resid 29 and name HN )) 3.800 1.800 1.800 peak 845 spectrum 1 weight 0.10000E+01 volume 0.38683E-03 ppm1 7.510 ppm2 8.710 CV 1 ASSI { 851} (( segid " " and resid 24 and name HD2 )) (( segid " " and resid 27 and name HN )) 3.500 1.500 1.500 peak 851 spectrum 1 weight 0.10000E+01 volume 0.71154E-03 ppm1 6.938 ppm2 7.538 CV 1 ASSI { 852} (( segid " " and resid 22 and name HB2 )) (( segid " " and resid 23 and name HN )) 3.100 1.200 1.200 peak 852 spectrum 1 weight 0.10000E+01 volume 0.13852E-02 ppm1 3.448 ppm2 8.880 CV 1 OR { 852} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 23 and name HN )) ASSI { 853} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 23 and name HN )) 4.100 2.100 2.100 peak 853 spectrum 1 weight 0.10000E+01 volume 0.26229E-03 ppm1 3.345 ppm2 8.879 CV 1 ASSI { 854} (( segid " " and resid 12 and name HD1 )) (( segid " " and resid 14 and name HN )) 3.700 1.700 1.700 peak 854 spectrum 1 weight 0.10000E+01 volume 0.47117E-03 ppm1 6.945 ppm2 8.879 CV 1 ASSI { 855} (( segid " " and resid 15 and name HN )) (( segid " " and resid 14 and name HN )) 2.500 0.800 0.800 peak 855 spectrum 1 weight 0.10000E+01 volume 0.48060E-02 ppm1 8.200 ppm2 8.877 CV 1 ASSI { 858} (( segid " " and resid 29 and name HD3 )) (( segid " " and resid 32 and name HD2 )) 3.600 1.700 1.700 peak 858 spectrum 1 weight 0.10000E+01 volume 0.52633E-03 ppm1 3.380 ppm2 6.116 CV 1 OR { 858} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 32 and name HD2 )) ASSI { 859} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 32 and name HD2 )) 3.500 1.500 1.500 peak 859 spectrum 1 weight 0.10000E+01 volume 0.65522E-03 ppm1 3.555 ppm2 6.116 CV 1 ASSI { 860} (( segid " " and resid 29 and name HD3 )) (( segid " " and resid 29 and name HN )) 4.000 2.000 2.000 peak 860 spectrum 1 weight 0.10000E+01 volume 0.28436E-03 ppm1 3.386 ppm2 8.710 CV 1 ASSI { 861} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 29 and name HN )) 3.700 1.700 1.700 peak 861 spectrum 1 weight 0.10000E+01 volume 0.50325E-03 ppm1 3.553 ppm2 8.710 CV 1 ASSI { 863} (( segid " " and resid 7 and name HG3 )) (( segid " " and resid 8 and name HN )) 3.300 1.400 1.400 peak 863 spectrum 1 weight 0.10000E+01 volume 0.87528E-03 ppm1 1.811 ppm2 8.197 CV 1 ASSI { 865} (( segid " " and resid 22 and name HB2 )) (( segid " " and resid 22 and name HN )) 2.600 0.900 0.900 peak 865 spectrum 1 weight 0.10000E+01 volume 0.36622E-02 ppm1 3.457 ppm2 8.627 CV 1 OR { 865} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 22 and name HN )) ASSI { 866} (( segid " " and resid 2 and name HA )) (( segid " " and resid 2 and name HB3 )) 6.000 4.500 0.300 peak 866 spectrum 1 weight 0.10000E+01 volume 0.00000E+00 ppm1 4.164 ppm2 0.892 CV 1 ASSI { 867} (( segid " " and resid 19 and name HB2 )) ( segid " " and resid 25 and name HD2%) 3.800 1.800 1.800 peak 867 spectrum 1 weight 0.10000E+01 volume 0.43401E-03 ppm1 3.716 ppm2 1.092 CV 1 ASSI { 868} (( segid " " and resid 19 and name HB2 )) ( segid " " and resid 25 and name HD1%) 3.800 1.800 1.800 peak 868 spectrum 1 weight 0.10000E+01 volume 0.43227E-03 ppm1 3.714 ppm2 1.176 CV 1 ASSI { 869} (( segid " " and resid 29 and name HD2 )) ( segid " " and resid 25 and name HD1%) 3.000 1.100 1.100 peak 869 spectrum 1 weight 0.10000E+01 volume 0.16736E-02 ppm1 3.554 ppm2 1.177 CV 1 ASSI { 870} (( segid " " and resid 29 and name HD2 )) ( segid " " and resid 25 and name HD2%) 3.600 1.600 1.600 peak 870 spectrum 1 weight 0.10000E+01 volume 0.54592E-03 ppm1 3.552 ppm2 1.093 CV 1 ASSI { 871} (( segid " " and resid 23 and name HB2 )) ( segid " " and resid 26 and name HB% ) 3.500 1.500 1.500 peak 871 spectrum 1 weight 0.10000E+01 volume 0.66509E-03 ppm1 2.741 ppm2 1.445 CV 1 ASSI { 872} (( segid " " and resid 34 and name HA )) ( segid " " and resid 35 and name HG2%) 3.600 1.700 1.700 peak 872 spectrum 1 weight 0.10000E+01 volume 0.51907E-03 ppm1 4.420 ppm2 0.941 CV 1 ASSI { 873} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 12 and name HZ2 )) 3.700 1.700 1.700 peak 873 spectrum 1 weight 0.10000E+01 volume 0.47494E-03 ppm1 2.006 ppm2 7.510 CV 1 OR { 873} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 31 and name HN )) OR { 873} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 31 and name HN )) OR { 873} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 12 and name HZ2 )) OR { 873} (( segid " " and resid 29 and name HG2 )) (( segid " " and resid 31 and name HN )) ASSI { 874} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 29 and name HG3 )) 2.200 0.600 0.600 peak 874 spectrum 1 weight 0.10000E+01 volume 0.10905E-01 ppm1 3.555 ppm2 1.996 CV 1 OR { 874} (( segid " " and resid 29 and name HD2 )) (( segid " " and resid 29 and name HG2 )) ASSI { 875} (( segid " " and resid 29 and name HD3 )) (( segid " " and resid 29 and name HG3 )) 2.500 0.800 0.800 peak 875 spectrum 1 weight 0.10000E+01 volume 0.47552E-02 ppm1 3.393 ppm2 1.996 CV 1 OR { 875} (( segid " " and resid 29 and name HD3 )) (( segid " " and resid 29 and name HB3 )) OR { 875} (( segid " " and resid 29 and name HD3 )) (( segid " " and resid 29 and name HG2 )) ASSI { 877} (( segid " " and resid 6 and name HA )) (( segid " " and resid 7 and name HG3 )) 3.800 1.800 1.800 peak 877 spectrum 1 weight 0.10000E+01 volume 0.40193E-03 ppm1 4.471 ppm2 1.795 CV 1 ASSI { 881} (( segid " " and resid 29 and name HA )) (( segid " " and resid 32 and name HB2 )) 3.900 1.900 1.900 peak 881 spectrum 1 weight 0.10000E+01 volume 0.35389E-03 ppm1 3.646 ppm2 2.082 CV 1 ASSI { 882} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HB2 )) 3.500 1.500 1.500 peak 882 spectrum 1 weight 0.10000E+01 volume 0.69296E-03 ppm1 3.951 ppm2 2.084 CV 1 ASSI { 885} (( segid " " and resid 15 and name HN )) (( segid " " and resid 16 and name HN )) 3.100 1.200 1.200 peak 885 spectrum 1 weight 0.10000E+01 volume 0.14544E-02 ppm1 8.202 ppm2 8.543 CV 1 ASSI { 886} (( segid " " and resid 7 and name HD3 )) (( segid " " and resid 6 and name HB2 )) 2.600 2.600 3.400 peak 886 spectrum 1 weight 0.10000E+01 volume 0.41949E-02 ppm1 3.655 ppm2 1.528 CV 1 ASSI { 887} (( segid " " and resid 7 and name HD2 )) (( segid " " and resid 6 and name HB2 )) 2.800 1.000 1.000 peak 887 spectrum 1 weight 0.10000E+01 volume 0.27129E-02 ppm1 3.730 ppm2 1.530 CV 1 ASSI { 888} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HB3 )) 2.400 0.700 0.700 peak 888 spectrum 1 weight 0.10000E+01 volume 0.57365E-02 ppm1 4.176 ppm2 1.553 CV 1 OR { 888} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HB2 )) ASSI { 891} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 27 and name HG )) 2.300 0.700 0.700 peak 891 spectrum 1 weight 0.10000E+01 volume 0.82404E-02 ppm1 1.558 ppm2 0.848 CV 1 ASSI { 892} (( segid " " and resid 8 and name HB3 )) (( segid " " and resid 25 and name HB3 )) 2.600 0.800 0.800 peak 892 spectrum 1 weight 0.10000E+01 volume 0.39496E-02 ppm1 3.043 ppm2 1.431 CV 1 ASSI { 893} (( segid " " and resid 17 and name HD2 )) (( segid " " and resid 17 and name HG3 )) 2.600 0.800 0.800 peak 893 spectrum 1 weight 0.10000E+01 volume 0.42196E-02 ppm1 3.151 ppm2 1.285 CV 1 OR { 893} (( segid " " and resid 17 and name HD3 )) (( segid " " and resid 17 and name HG3 )) ASSI { 895} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 24 and name HD2 )) 2.500 0.800 0.800 peak 895 spectrum 1 weight 0.10000E+01 volume 0.48118E-02 ppm1 3.161 ppm2 6.931 CV 1 OR { 895} (( segid " " and resid 24 and name HB3 )) ( segid " " and resid 19 and name HE% ) OR { 895} (( segid " " and resid 17 and name HD2 )) ( segid " " and resid 19 and name HE% )
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