NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
8729 | 1mqy | 5582 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | simple |
ASSI { 5} (( segid " " and resid 16 and name HN )) (( segid " " and resid 15 and name HA )) 2.200 0.600 0.600 peak 5 weight 0.10000E+01 volume 0.94368E-02 ppm1 10.476 ppm2 4.993 CV 1 ASSI { 6} (( segid " " and resid 16 and name HN )) (( segid " " and resid 15 and name HB )) 2.200 0.600 0.600 peak 6 weight 0.10000E+01 volume 0.88421E-02 ppm1 10.476 ppm2 3.675 CV 1 ASSI { 12} (( segid " " and resid 7 and name HN )) (( segid " " and resid 6 and name HB2 )) 3.300 1.400 1.400 peak 12 weight 0.10000E+01 volume 0.77266E-03 ppm1 8.689 ppm2 2.202 CV 1 ASSI { 13} (( segid " " and resid 7 and name HN )) (( segid " " and resid 6 and name HB1 )) 3.000 1.200 1.200 peak 13 weight 0.10000E+01 volume 0.12776E-02 ppm1 8.689 ppm2 1.937 CV 1 ASSI { 14} (( segid " " and resid 8 and name HN )) (( segid " " and resid 8 and name HA2 )) 2.500 0.800 0.800 peak 14 weight 0.10000E+01 volume 0.37715E-02 ppm1 8.683 ppm2 3.868 CV 1 ASSI { 15} (( segid " " and resid 12 and name HN )) (( segid " " and resid 11 and name HA )) 2.100 0.600 0.600 peak 15 weight 0.10000E+01 volume 0.10534E-01 ppm1 8.671 ppm2 4.261 CV 1 ASSI { 16} (( segid " " and resid 12 and name HN )) (( segid " " and resid 12 and name HA )) 2.700 0.900 0.900 peak 16 weight 0.10000E+01 volume 0.26875E-02 ppm1 8.671 ppm2 4.181 CV 1 ASSI { 18} (( segid " " and resid 12 and name HN )) (( segid " " and resid 12 and name HB1 )) 2.600 0.800 0.800 peak 18 weight 0.10000E+01 volume 0.32791E-02 ppm1 8.671 ppm2 2.876 CV 1 ASSI { 19} (( segid " " and resid 12 and name HN )) (( segid " " and resid 12 and name HB2 )) 2.400 0.700 0.700 peak 19 weight 0.10000E+01 volume 0.46264E-02 ppm1 8.671 ppm2 2.765 CV 1 ASSI { 20} (( segid " " and resid 12 and name HN )) (( segid " " and resid 11 and name HB )) 2.900 1.100 1.100 peak 20 weight 0.10000E+01 volume 0.15730E-02 ppm1 8.671 ppm2 2.111 CV 1 ASSI { 21} (( segid " " and resid 12 and name HN )) ( segid " " and resid 11 and name HG2%) 2.600 0.900 0.900 peak 21 weight 0.10000E+01 volume 0.30895E-02 ppm1 8.671 ppm2 0.911 CV 1 ASSI { 22} (( segid " " and resid 3 and name HN )) (( segid " " and resid 3 and name HA )) 2.700 0.900 0.900 peak 22 weight 0.10000E+01 volume 0.25095E-02 ppm1 8.642 ppm2 4.611 CV 1 ASSI { 23} (( segid " " and resid 3 and name HN )) (( segid " " and resid 2 and name HA )) 2.200 0.600 0.600 peak 23 weight 0.10000E+01 volume 0.85838E-02 ppm1 8.643 ppm2 4.353 CV 1 ASSI { 24} (( segid " " and resid 3 and name HN )) (( segid " " and resid 2 and name HB )) 2.200 0.600 0.600 peak 24 weight 0.10000E+01 volume 0.88603E-02 ppm1 8.643 ppm2 3.423 CV 1 ASSI { 26} (( segid " " and resid 3 and name HN )) (( segid " " and resid 3 and name HB2 )) 2.500 0.800 0.800 peak 26 weight 0.10000E+01 volume 0.39525E-02 ppm1 8.643 ppm2 3.006 CV 1 ASSI { 27} (( segid " " and resid 3 and name HN )) ( segid " " and resid 2 and name HG2%) 3.100 1.200 1.200 peak 27 weight 0.10000E+01 volume 0.11392E-02 ppm1 8.643 ppm2 1.475 CV 1 ASSI { 28} (( segid " " and resid 17 and name HN )) (( segid " " and resid 17 and name HA )) 2.700 0.900 0.900 peak 28 weight 0.10000E+01 volume 0.24374E-02 ppm1 8.635 ppm2 4.260 CV 1 ASSI { 29} (( segid " " and resid 17 and name HN )) (( segid " " and resid 17 and name HG2 )) 2.600 0.900 0.900 peak 29 weight 0.10000E+01 volume 0.30034E-02 ppm1 8.634 ppm2 2.447 CV 1 OR { 29} (( segid " " and resid 17 and name HN )) (( segid " " and resid 17 and name HG1 )) ASSI { 30} (( segid " " and resid 17 and name HN )) (( segid " " and resid 17 and name HB1 )) 2.900 1.100 1.100 peak 30 weight 0.10000E+01 volume 0.16167E-02 ppm1 8.634 ppm2 2.231 CV 1 ASSI { 31} (( segid " " and resid 17 and name HN )) (( segid " " and resid 17 and name HB2 )) 2.600 0.900 0.900 peak 31 weight 0.10000E+01 volume 0.29349E-02 ppm1 8.634 ppm2 2.012 CV 1 ASSI { 32} (( segid " " and resid 15 and name HN )) (( segid " " and resid 15 and name HA )) 2.700 0.900 0.900 peak 32 weight 0.10000E+01 volume 0.25875E-02 ppm1 8.584 ppm2 4.994 CV 1 ASSI { 33} (( segid " " and resid 15 and name HN )) (( segid " " and resid 14 and name HA )) 2.200 0.600 0.600 peak 33 weight 0.10000E+01 volume 0.83701E-02 ppm1 8.584 ppm2 4.940 CV 1 ASSI { 34} (( segid " " and resid 15 and name HN )) (( segid " " and resid 18 and name HB2 )) 3.200 1.300 1.300 peak 34 weight 0.10000E+01 volume 0.89864E-03 ppm1 8.583 ppm2 3.241 CV 1 ASSI { 35} (( segid " " and resid 15 and name HN )) (( segid " " and resid 14 and name HB1 )) 3.500 1.600 1.600 peak 35 weight 0.10000E+01 volume 0.50659E-03 ppm1 8.585 ppm2 1.485 CV 1 ASSI { 36} (( segid " " and resid 15 and name HN )) ( segid " " and resid 15 and name HG2%) 2.700 0.900 0.900 peak 36 weight 0.10000E+01 volume 0.26520E-02 ppm1 8.584 ppm2 1.382 CV 1 ASSI { 38} (( segid " " and resid 11 and name HN )) (( segid " " and resid 11 and name HA )) 2.800 1.000 1.000 peak 38 weight 0.10000E+01 volume 0.19439E-02 ppm1 8.392 ppm2 4.262 CV 1 ASSI { 39} (( segid " " and resid 11 and name HN )) (( segid " " and resid 10 and name HA1 )) 2.400 0.700 0.700 peak 39 weight 0.10000E+01 volume 0.49790E-02 ppm1 8.391 ppm2 4.028 CV 1 ASSI { 41} (( segid " " and resid 11 and name HN )) (( segid " " and resid 11 and name HB )) 2.600 0.900 0.900 peak 41 weight 0.10000E+01 volume 0.30173E-02 ppm1 8.391 ppm2 2.109 CV 1 ASSI { 42} (( segid " " and resid 11 and name HN )) ( segid " " and resid 11 and name HG1%) ! loosen 'caue 14/30 ciolation ! 2.400 0.700 0.700 peak 42 weight 0.10000E+01 volume 0.53023E-02 ppm1 8.391 ppm2 0.913 CV 1 2.800 1.000 1.000 peak 42 weight 0.10000E+01 volume 0.53023E-02 ppm1 8.391 ppm2 0.913 CV 1 ASSI { 44} (( segid " " and resid 9 and name HN )) (( segid " " and resid 8 and name HA1 )) 2.900 1.000 1.000 peak 44 weight 0.10000E+01 volume 0.17102E-02 ppm1 8.325 ppm2 3.954 CV 1 ASSI { 46} (( segid " " and resid 18 and name HN )) (( segid " " and resid 17 and name HA )) 3.100 1.200 1.200 peak 46 weight 0.10000E+01 volume 0.10293E-02 ppm1 8.316 ppm2 4.259 CV 1 ASSI { 47} (( segid " " and resid 18 and name HN )) (( segid " " and resid 18 and name HA )) 2.900 1.000 1.000 peak 47 weight 0.10000E+01 volume 0.16810E-02 ppm1 8.314 ppm2 4.765 CV 1 ASSI { 48} (( segid " " and resid 18 and name HN )) (( segid " " and resid 18 and name HB2 )) 2.600 0.900 0.900 peak 48 weight 0.10000E+01 volume 0.29012E-02 ppm1 8.314 ppm2 3.239 CV 1 ASSI { 51} (( segid " " and resid 20 and name HN )) (( segid " " and resid 19 and name HA )) 3.200 1.200 1.200 peak 51 weight 0.10000E+01 volume 0.99892E-03 ppm1 8.288 ppm2 3.890 CV 1 ASSI { 53} (( segid " " and resid 20 and name HN )) ( segid " " and resid 19 and name HD1%) 3.100 1.200 1.200 peak 53 weight 0.10000E+01 volume 0.11936E-02 ppm1 8.285 ppm2 0.895 CV 1 ASSI { 54} (( segid " " and resid 5 and name HN )) (( segid " " and resid 4 and name HB )) 3.500 1.500 1.500 peak 54 weight 0.10000E+01 volume 0.52620E-03 ppm1 8.195 ppm2 3.412 CV 1 ASSI { 55} (( segid " " and resid 5 and name HN )) (( segid " " and resid 5 and name HA )) 2.900 1.100 1.100 peak 55 weight 0.10000E+01 volume 0.16244E-02 ppm1 8.193 ppm2 4.826 CV 1 ASSI { 56} (( segid " " and resid 5 and name HN )) (( segid " " and resid 3 and name HA )) 3.100 1.200 1.200 peak 56 weight 0.10000E+01 volume 0.10776E-02 ppm1 8.189 ppm2 4.609 CV 1 ASSI { 57} (( segid " " and resid 5 and name HN )) (( segid " " and resid 4 and name HA )) 2.600 0.800 0.800 peak 57 weight 0.10000E+01 volume 0.33215E-02 ppm1 8.194 ppm2 4.494 CV 1 ASSI { 58} (( segid " " and resid 5 and name HN )) (( segid " " and resid 5 and name HG )) 2.600 0.800 0.800 peak 58 weight 0.10000E+01 volume 0.34747E-02 ppm1 8.194 ppm2 1.587 CV 1 ASSI { 59} (( segid " " and resid 5 and name HN )) (( segid " " and resid 5 and name HB2 )) 2.700 0.900 0.900 peak 59 weight 0.10000E+01 volume 0.27938E-02 ppm1 8.194 ppm2 1.471 CV 1 OR { 59} (( segid " " and resid 5 and name HN )) (( segid " " and resid 5 and name HB1 )) ASSI { 60} (( segid " " and resid 5 and name HN )) ( segid " " and resid 5 and name HD1%) 3.200 1.300 1.300 peak 60 weight 0.10000E+01 volume 0.86584E-03 ppm1 8.193 ppm2 0.875 CV 1 OR { 60} (( segid " " and resid 5 and name HN )) ( segid " " and resid 5 and name HD2%) ASSI { 61} (( segid " " and resid 5 and name HN )) ( segid " " and resid 4 and name HG2%) 3.400 1.400 1.400 peak 61 weight 0.10000E+01 volume 0.65152E-03 ppm1 8.193 ppm2 0.617 CV 1 ASSI { 62} (( segid " " and resid 4 and name HN )) (( segid " " and resid 3 and name HA )) 2.200 0.600 0.600 peak 62 weight 0.10000E+01 volume 0.95591E-02 ppm1 8.150 ppm2 4.609 CV 1 ASSI { 63} (( segid " " and resid 4 and name HN )) (( segid " " and resid 4 and name HB )) 3.100 1.200 1.200 peak 63 weight 0.10000E+01 volume 0.10526E-02 ppm1 8.151 ppm2 3.414 CV 1 ASSI { 64} (( segid " " and resid 4 and name HN )) (( segid " " and resid 4 and name HA )) 2.800 1.000 1.000 peak 64 weight 0.10000E+01 volume 0.22293E-02 ppm1 8.150 ppm2 4.494 CV 1 ASSI { 65} (( segid " " and resid 4 and name HN )) (( segid " " and resid 3 and name HB1 )) 3.600 1.600 1.600 peak 65 weight 0.10000E+01 volume 0.45659E-03 ppm1 8.150 ppm2 3.138 CV 1 ASSI { 66} (( segid " " and resid 4 and name HN )) ( segid " " and resid 4 and name HG2%) 2.700 0.900 0.900 peak 66 weight 0.10000E+01 volume 0.24102E-02 ppm1 8.150 ppm2 0.617 CV 1 ASSI { 70} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HB2 )) 3.500 1.500 1.500 peak 70 weight 0.10000E+01 volume 0.58227E-03 ppm1 8.077 ppm2 2.766 CV 1 ASSI { 71} (( segid " " and resid 14 and name HN )) (( segid " " and resid 14 and name HB2 )) 2.800 1.000 1.000 peak 71 weight 0.10000E+01 volume 0.19087E-02 ppm1 8.074 ppm2 1.695 CV 1 ASSI { 74} (( segid " " and resid 10 and name HN )) (( segid " " and resid 9 and name HA2 )) 2.900 1.000 1.000 peak 74 weight 0.10000E+01 volume 0.17610E-02 ppm1 8.065 ppm2 4.121 CV 1 ASSI { 75} (( segid " " and resid 10 and name HN )) (( segid " " and resid 10 and name HA1 )) 2.500 0.800 0.800 peak 75 weight 0.10000E+01 volume 0.41341E-02 ppm1 8.066 ppm2 4.028 CV 1 ASSI { 77} (( segid " " and resid 10 and name HN )) (( segid " " and resid 9 and name HA1 )) 2.800 1.000 1.000 peak 77 weight 0.10000E+01 volume 0.20824E-02 ppm1 8.066 ppm2 3.843 CV 1 ASSI { 78} (( segid " " and resid 2 and name HN )) (( segid " " and resid 2 and name HB )) 3.300 1.400 1.400 peak 78 weight 0.10000E+01 volume 0.74240E-03 ppm1 8.062 ppm2 3.422 CV 1 ASSI { 79} (( segid " " and resid 2 and name HN )) ( segid " " and resid 2 and name HG2%) 2.400 0.700 0.700 peak 79 weight 0.10000E+01 volume 0.53970E-02 ppm1 8.065 ppm2 1.477 CV 1 ASSI { 80} (( segid " " and resid 14 and name HN )) ( segid " " and resid 14 and name HD2%) 2.900 1.100 1.100 peak 80 weight 0.10000E+01 volume 0.15942E-02 ppm1 8.067 ppm2 0.911 CV 1 OR { 80} (( segid " " and resid 14 and name HN )) ( segid " " and resid 14 and name HD1%) ASSI { 81} (( segid " " and resid 2 and name HN )) (( segid " " and resid 2 and name HA )) 2.100 0.500 0.500 peak 81 weight 0.10000E+01 volume 0.12729E-01 ppm1 8.060 ppm2 4.355 CV 1 ASSI { 87} (( segid " " and resid 19 and name HN )) (( segid " " and resid 19 and name HB )) 2.500 0.800 0.800 peak 87 weight 0.10000E+01 volume 0.39806E-02 ppm1 8.053 ppm2 2.118 CV 1 ASSI { 88} (( segid " " and resid 19 and name HN )) (( segid " " and resid 19 and name HG11)) 2.900 1.000 1.000 peak 88 weight 0.10000E+01 volume 0.17984E-02 ppm1 8.053 ppm2 1.617 CV 1 OR { 88} (( segid " " and resid 19 and name HN )) (( segid " " and resid 19 and name HG12)) OR { 88} (( segid " " and resid 19 and name HN )) ( segid " " and resid 19 and name HG2%) ASSI { 90} ( segid " " and resid 3 and name HE% ) ( segid " " and resid 4 and name HG2%) 3.000 1.100 1.100 peak 90 weight 0.10000E+01 volume 0.14310E-02 ppm1 7.297 ppm2 1.309 CV 1 ASSI { 96} ( segid " " and resid 3 and name HD% ) ( segid " " and resid 4 and name HG2%) 2.800 1.000 1.000 peak 96 weight 0.10000E+01 volume 0.21583E-02 ppm1 7.275 ppm2 0.617 CV 1 ASSI { 99} (( segid " " and resid 20 and name HA )) (( segid " " and resid 16 and name HB1 )) 3.300 1.400 1.400 peak 99 weight 0.10000E+01 volume 0.71328E-03 ppm1 6.800 ppm2 5.640 CV 1 ASSI { 102} (( segid " " and resid 20 and name HA )) (( segid " " and resid 15 and name HB )) 3.300 1.400 1.400 peak 102 weight 0.10000E+01 volume 0.72936E-03 ppm1 6.799 ppm2 3.675 CV 1 ASSI { 107} (( segid " " and resid 11 and name HN )) (( segid " " and resid 10 and name HN )) 3.500 1.500 1.500 peak 107 weight 0.10000E+01 volume 0.56963E-03 ppm1 8.390 ppm2 8.071 CV 1 ASSI { 109} (( segid " " and resid 20 and name HN )) (( segid " " and resid 19 and name HN )) 2.600 0.800 0.800 peak 109 weight 0.10000E+01 volume 0.32385E-02 ppm1 8.284 ppm2 8.058 CV 1 ASSI { 110} (( segid " " and resid 20 and name HN )) (( segid " " and resid 20 and name HA )) 2.800 1.000 1.000 peak 110 weight 0.10000E+01 volume 0.22368E-02 ppm1 8.293 ppm2 6.805 CV 1 ASSI { 113} (( segid " " and resid 16 and name HB1 )) (( segid " " and resid 16 and name HB2 )) 1.800 0.400 0.400 peak 113 weight 0.10000E+01 volume 0.29370E-01 ppm1 5.641 ppm2 5.242 CV 1 ASSI { 119} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HA )) 2.800 1.000 1.000 peak 119 weight 0.10000E+01 volume 0.21854E-02 ppm1 3.243 ppm2 4.764 CV 1 ASSI { 122} (( segid " " and resid 3 and name HB1 )) (( segid " " and resid 2 and name HB )) 3.100 1.200 1.200 peak 122 weight 0.10000E+01 volume 0.11082E-02 ppm1 3.140 ppm2 3.422 CV 1 ASSI { 123} (( segid " " and resid 3 and name HB2 )) (( segid " " and resid 3 and name HA )) 2.400 0.700 0.700 peak 123 weight 0.10000E+01 volume 0.47185E-02 ppm1 3.007 ppm2 4.609 CV 1 ASSI { 124} (( segid " " and resid 18 and name HB1 )) (( segid " " and resid 18 and name HA )) 2.400 0.700 0.700 peak 124 weight 0.10000E+01 volume 0.52366E-02 ppm1 2.962 ppm2 4.764 CV 1 ASSI { 129} (( segid " " and resid 12 and name HB1 )) (( segid " " and resid 4 and name HB )) 2.400 0.700 0.700 peak 129 weight 0.10000E+01 volume 0.50704E-02 ppm1 2.880 ppm2 3.411 CV 1 ASSI { 131} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HA )) 2.400 0.700 0.700 peak 131 weight 0.10000E+01 volume 0.50512E-02 ppm1 2.769 ppm2 4.181 CV 1 ASSI { 132} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 6 and name HD1 )) 3.100 1.200 1.200 peak 132 weight 0.10000E+01 volume 0.10779E-02 ppm1 2.767 ppm2 3.710 CV 1 ASSI { 133} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 4 and name HB )) 2.500 0.800 0.800 peak 133 weight 0.10000E+01 volume 0.38727E-02 ppm1 2.769 ppm2 3.411 CV 1 ASSI { 134} (( segid " " and resid 17 and name HB1 )) (( segid " " and resid 17 and name HA )) 2.500 0.800 0.800 peak 134 weight 0.10000E+01 volume 0.41264E-02 ppm1 2.452 ppm2 4.258 CV 1 ASSI { 137} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HD2 )) 3.200 1.300 1.300 peak 137 weight 0.10000E+01 volume 0.99336E-03 ppm1 2.208 ppm2 3.710 CV 1 ASSI { 146} (( segid " " and resid 6 and name HG1 )) (( segid " " and resid 6 and name HA )) 3.100 1.200 1.200 peak 146 weight 0.10000E+01 volume 0.10201E-02 ppm1 1.839 ppm2 4.351 CV 1 ASSI { 148} (( segid " " and resid 6 and name HG1 )) (( segid " " and resid 6 and name HD2 )) 2.600 0.800 0.800 peak 148 weight 0.10000E+01 volume 0.35297E-02 ppm1 1.839 ppm2 3.710 CV 1 ASSI { 149} (( segid " " and resid 6 and name HG1 )) (( segid " " and resid 6 and name HD1 )) 2.900 1.100 1.100 peak 149 weight 0.10000E+01 volume 0.15259E-02 ppm1 1.839 ppm2 3.631 CV 1 ASSI { 151} (( segid " " and resid 5 and name HG )) (( segid " " and resid 5 and name HA )) 3.000 1.100 1.100 peak 151 weight 0.10000E+01 volume 0.14797E-02 ppm1 1.594 ppm2 4.821 CV 1 ASSI { 156} (( segid " " and resid 5 and name HB1 )) (( segid " " and resid 6 and name HD2 )) 3.200 1.300 1.300 peak 156 weight 0.10000E+01 volume 0.90911E-03 ppm1 1.474 ppm2 3.709 CV 1 OR { 156} (( segid " " and resid 5 and name HB2 )) (( segid " " and resid 6 and name HD2 )) ASSI { 162} (( segid " " and resid 19 and name HG12)) (( segid " " and resid 19 and name HA )) 2.800 1.000 1.000 peak 162 weight 0.10000E+01 volume 0.22450E-02 ppm1 1.234 ppm2 3.890 CV 1 ASSI { 165} ( segid " " and resid 11 and name HG1%) (( segid " " and resid 11 and name HA )) 2.100 0.600 0.600 peak 165 weight 0.10000E+01 volume 0.11631E-01 ppm1 0.917 ppm2 4.261 CV 1 OR { 165} ( segid " " and resid 11 and name HG2%) (( segid " " and resid 11 and name HA )) ASSI { 166} ( segid " " and resid 11 and name HG1%) (( segid " " and resid 12 and name HA )) 3.500 1.500 1.500 peak 166 weight 0.10000E+01 volume 0.54145E-03 ppm1 0.920 ppm2 4.184 CV 1 OR { 166} ( segid " " and resid 11 and name HG2%) (( segid " " and resid 12 and name HA )) ASSI { 167} ( segid " " and resid 11 and name HG2%) (( segid " " and resid 10 and name HA1 )) 3.300 1.400 1.400 peak 167 weight 0.10000E+01 volume 0.75117E-03 ppm1 0.917 ppm2 4.028 CV 1 OR { 167} ( segid " " and resid 11 and name HG1%) (( segid " " and resid 10 and name HA1 )) ASSI { 168} ( segid " " and resid 11 and name HG1%) (( segid " " and resid 10 and name HA2 )) 3.400 1.400 1.400 peak 168 weight 0.10000E+01 volume 0.66010E-03 ppm1 0.918 ppm2 3.977 CV 1 ASSI { 173} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 2 and name HA )) 3.400 1.400 1.400 peak 173 weight 0.10000E+01 volume 0.69369E-03 ppm1 0.877 ppm2 4.353 CV 1 OR { 173} ( segid " " and resid 5 and name HD2%) (( segid " " and resid 2 and name HA )) ASSI { 174} ( segid " " and resid 4 and name HG2%) (( segid " " and resid 4 and name HB )) 2.200 0.600 0.600 peak 174 weight 0.10000E+01 volume 0.89521E-02 ppm1 0.624 ppm2 3.411 CV 1 ASSI { 175} ( segid " " and resid 4 and name HG2%) (( segid " " and resid 4 and name HA )) 2.200 0.600 0.600 peak 175 weight 0.10000E+01 volume 0.83506E-02 ppm1 0.623 ppm2 4.494 CV 1 ASSI { 178} (( segid " " and resid 14 and name HB1 )) (( segid " " and resid 14 and name HA )) 2.500 0.800 0.800 peak 178 weight 0.10000E+01 volume 0.42664E-02 ppm1 1.490 ppm2 4.940 CV 1 ASSI { 181} ( segid " " and resid 15 and name HG2%) (( segid " " and resid 14 and name HA )) 3.100 1.200 1.200 peak 181 weight 0.10000E+01 volume 0.10882E-02 ppm1 1.389 ppm2 4.943 CV 1 ASSI { 182} ( segid " " and resid 14 and name HD2%) (( segid " " and resid 14 and name HA )) 2.500 0.800 0.800 peak 182 weight 0.10000E+01 volume 0.36864E-02 ppm1 0.952 ppm2 4.940 CV 1 ASSI { 187} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 5 and name HA )) 2.400 0.700 0.700 peak 187 weight 0.10000E+01 volume 0.56061E-02 ppm1 3.712 ppm2 4.826 CV 1 ASSI { 188} (( segid " " and resid 6 and name HD1 )) (( segid " " and resid 5 and name HA )) 2.400 0.700 0.700 peak 188 weight 0.10000E+01 volume 0.48665E-02 ppm1 3.633 ppm2 4.825 CV 1 ASSI { 190} (( segid " " and resid 4 and name HB )) (( segid " " and resid 4 and name HA )) 2.200 0.600 0.600 peak 190 weight 0.10000E+01 volume 0.77473E-02 ppm1 3.414 ppm2 4.494 CV 1 ASSI { 191} (( segid " " and resid 2 and name HB )) (( segid " " and resid 2 and name HA )) 2.100 0.600 0.600 peak 191 weight 0.10000E+01 volume 0.10135E-01 ppm1 3.425 ppm2 4.353 CV 1 ASSI { 193} (( segid " " and resid 10 and name HA2 )) (( segid " " and resid 10 and name HA1 )) 1.800 0.400 0.400 peak 193 weight 0.10000E+01 volume 0.29212E-01 ppm1 3.984 ppm2 4.027 CV 1 ASSI { 194} (( segid " " and resid 7 and name HA1 )) (( segid " " and resid 7 and name HA2 )) 1.900 0.400 0.400 peak 194 weight 0.10000E+01 volume 0.22673E-01 ppm1 3.915 ppm2 4.012 CV 1 ASSI { 196} (( segid " " and resid 9 and name HA1 )) (( segid " " and resid 9 and name HA2 )) 2.000 0.500 0.500 peak 196 weight 0.10000E+01 volume 0.17766E-01 ppm1 3.829 ppm2 4.121 CV 1 ASSI { 197} (( segid " " and resid 8 and name HA2 )) (( segid " " and resid 8 and name HA1 )) 2.000 0.500 0.500 peak 197 weight 0.10000E+01 volume 0.16815E-01 ppm1 3.854 ppm2 3.955 CV 1 ASSI { 198} (( segid " " and resid 6 and name HD1 )) (( segid " " and resid 6 and name HD2 )) 1.800 0.400 0.400 peak 198 weight 0.10000E+01 volume 0.30558E-01 ppm1 3.633 ppm2 3.710 CV 1 ASSI { 199} (( segid " " and resid 18 and name HB1 )) (( segid " " and resid 18 and name HB2 )) 1.800 0.400 0.400 peak 199 weight 0.10000E+01 volume 0.26501E-01 ppm1 2.961 ppm2 3.240 CV 1 ASSI { 200} (( segid " " and resid 3 and name HB2 )) (( segid " " and resid 3 and name HB1 )) 1.700 0.400 0.500 peak 200 weight 0.10000E+01 volume 0.42815E-01 ppm1 3.007 ppm2 3.138 CV 1 ASSI { 201} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 12 and name HB1 )) 1.700 0.400 0.500 peak 201 weight 0.10000E+01 volume 0.35322E-01 ppm1 2.769 ppm2 2.876 CV 1 ASSI { 207} (( segid " " and resid 14 and name HG )) (( segid " " and resid 12 and name HB1 )) 3.200 1.300 1.300 peak 207 weight 0.10000E+01 volume 0.86261E-03 ppm1 1.315 ppm2 2.877 CV 1 ASSI { 209} ( segid " " and resid 4 and name HG2%) (( segid " " and resid 12 and name HB1 )) 2.900 1.100 1.100 peak 209 weight 0.10000E+01 volume 0.15495E-02 ppm1 0.623 ppm2 2.876 CV 1 ASSI { 212} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 17 and name HG1 )) 2.400 0.700 0.700 peak 212 weight 0.10000E+01 volume 0.55009E-02 ppm1 2.012 ppm2 2.447 CV 1 OR { 212} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 17 and name HG2 )) ASSI { 215} (( segid " " and resid 6 and name HG1 )) (( segid " " and resid 6 and name HB2 )) 2.600 0.900 0.900 peak 215 weight 0.10000E+01 volume 0.29456E-02 ppm1 1.839 ppm2 2.202 CV 1 ASSI { 216} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 11 and name HB )) 2.800 1.000 1.000 peak 216 weight 0.10000E+01 volume 0.18935E-02 ppm1 1.699 ppm2 2.110 CV 1 ASSI { 219} (( segid " " and resid 14 and name HB1 )) (( segid " " and resid 11 and name HB )) 2.800 1.000 1.000 peak 219 weight 0.10000E+01 volume 0.19549E-02 ppm1 1.489 ppm2 2.110 CV 1 ASSI { 220} ( segid " " and resid 19 and name HG2%) (( segid " " and resid 19 and name HB )) 2.600 0.900 0.900 peak 220 weight 0.10000E+01 volume 0.29456E-02 ppm1 1.240 ppm2 2.119 CV 1 OR { 220} (( segid " " and resid 19 and name HG11)) (( segid " " and resid 19 and name HB )) OR { 220} (( segid " " and resid 19 and name HG12)) (( segid " " and resid 19 and name HB )) ASSI { 223} (( segid " " and resid 14 and name HB1 )) (( segid " " and resid 14 and name HB2 )) 1.800 0.400 0.400 peak 223 weight 0.10000E+01 volume 0.32942E-01 ppm1 1.490 ppm2 1.694 CV 1 ASSI { 225} ( segid " " and resid 15 and name HG2%) (( segid " " and resid 14 and name HB2 )) 2.900 1.100 1.100 peak 225 weight 0.10000E+01 volume 0.15516E-02 ppm1 1.388 ppm2 1.695 CV 1 ASSI { 230} ( segid " " and resid 14 and name HD1%) (( segid " " and resid 14 and name HB2 )) 2.300 0.700 0.700 peak 230 weight 0.10000E+01 volume 0.62017E-02 ppm1 0.918 ppm2 1.695 CV 1 ASSI { 232} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 5 and name HG )) 2.400 0.700 0.700 peak 232 weight 0.10000E+01 volume 0.58991E-02 ppm1 0.877 ppm2 1.588 CV 1 OR { 232} ( segid " " and resid 5 and name HD2%) (( segid " " and resid 5 and name HG )) ASSI { 233} ( segid " " and resid 14 and name HD2%) (( segid " " and resid 14 and name HB1 )) 2.100 0.500 0.500 peak 233 weight 0.10000E+01 volume 0.12463E-01 ppm1 0.946 ppm2 1.482 CV 1 ASSI { 239} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 5 and name HB2 )) 2.000 0.500 0.500 peak 239 weight 0.10000E+01 volume 0.14541E-01 ppm1 0.872 ppm2 1.468 CV 1 OR { 239} ( segid " " and resid 5 and name HD2%) (( segid " " and resid 5 and name HB1 )) OR { 239} ( segid " " and resid 5 and name HD2%) (( segid " " and resid 5 and name HB2 )) ASSI { 240} (( segid " " and resid 20 and name HA )) (( segid " " and resid 19 and name HA )) 3.600 1.600 1.600 peak 240 weight 0.10000E+01 volume 0.43652E-03 ppm1 6.795 ppm2 3.887 CV 1 ASSI { 242} ( segid " " and resid 3 and name HD% ) (( segid " " and resid 17 and name HB1 )) ! loosen 'cause 4/30 violation ! 3.800 1.800 1.800 peak 242 weight 0.10000E+01 volume 0.31503E-03 ppm1 7.271 ppm2 2.230 CV 1 3.800 1.800 1.800 peak 242 weight 0.10000E+01 volume 0.31503E-03 ppm1 7.271 ppm2 2.230 CV 1 ASSI { 246} (( segid " " and resid 17 and name HN )) (( segid " " and resid 16 and name HB2 )) 4.100 2.100 1.900 peak 246 weight 0.10000E+01 volume 0.20233E-03 ppm1 8.630 ppm2 5.237 CV 1 ASSI { 247} (( segid " " and resid 17 and name HN )) (( segid " " and resid 16 and name HB1 )) 3.900 1.900 1.900 peak 247 weight 0.10000E+01 volume 0.29185E-03 ppm1 8.633 ppm2 5.640 CV 1 ASSI { 249} (( segid " " and resid 17 and name HN )) (( segid " " and resid 15 and name HA )) 3.500 1.500 1.500 peak 249 weight 0.10000E+01 volume 0.53004E-03 ppm1 8.630 ppm2 4.993 CV 1 ASSI { 250} (( segid " " and resid 12 and name HN )) (( segid " " and resid 6 and name HD2 )) 3.600 1.600 1.600 peak 250 weight 0.10000E+01 volume 0.48794E-03 ppm1 8.669 ppm2 3.711 CV 1 ASSI { 252} (( segid " " and resid 15 and name HN )) (( segid " " and resid 15 and name HB )) 3.600 1.600 1.600 peak 252 weight 0.10000E+01 volume 0.47596E-03 ppm1 8.585 ppm2 3.673 CV 1 ASSI { 253} (( segid " " and resid 15 and name HN )) (( segid " " and resid 14 and name HB2 )) 3.500 1.500 1.500 peak 253 weight 0.10000E+01 volume 0.58072E-03 ppm1 8.584 ppm2 1.694 CV 1 ASSI { 255} (( segid " " and resid 18 and name HN )) (( segid " " and resid 17 and name HB1 )) 3.700 1.700 1.700 peak 255 weight 0.10000E+01 volume 0.38189E-03 ppm1 8.316 ppm2 2.229 CV 1 ASSI { 256} (( segid " " and resid 18 and name HN )) (( segid " " and resid 17 and name HB2 )) 3.600 1.600 1.600 peak 256 weight 0.10000E+01 volume 0.48754E-03 ppm1 8.314 ppm2 2.014 CV 1 ASSI { 258} (( segid " " and resid 4 and name HN )) (( segid " " and resid 2 and name HA )) 3.800 1.800 1.800 peak 258 weight 0.10000E+01 volume 0.32908E-03 ppm1 8.143 ppm2 4.350 CV 1 ASSI { 259} (( segid " " and resid 5 and name HN )) (( segid " " and resid 2 and name HA )) 4.100 2.100 1.900 peak 259 weight 0.10000E+01 volume 0.21093E-03 ppm1 8.189 ppm2 4.352 CV 1 ASSI { 261} (( segid " " and resid 5 and name HN )) (( segid " " and resid 6 and name HD1 )) 3.800 1.800 1.800 peak 261 weight 0.10000E+01 volume 0.31766E-03 ppm1 8.190 ppm2 3.631 CV 1 ASSI { 262} (( segid " " and resid 4 and name HN )) (( segid " " and resid 3 and name HB2 )) 3.400 1.400 1.400 peak 262 weight 0.10000E+01 volume 0.68227E-03 ppm1 8.149 ppm2 3.002 CV 1 ASSI { 263} (( segid " " and resid 5 and name HN )) (( segid " " and resid 12 and name HB2 )) 3.900 1.900 1.900 peak 263 weight 0.10000E+01 volume 0.28734E-03 ppm1 8.191 ppm2 2.760 CV 1 ASSI { 264} (( segid " " and resid 14 and name HN )) (( segid " " and resid 17 and name HG2 )) 3.900 1.900 1.900 peak 264 weight 0.10000E+01 volume 0.28258E-03 ppm1 8.074 ppm2 2.450 CV 1 OR { 264} (( segid " " and resid 14 and name HN )) (( segid " " and resid 17 and name HG1 )) ASSI { 265} (( segid " " and resid 4 and name HN )) (( segid " " and resid 5 and name HG )) 4.000 2.000 2.000 peak 265 weight 0.10000E+01 volume 0.24935E-03 ppm1 8.148 ppm2 1.582 CV 1 ASSI { 267} (( segid " " and resid 12 and name HN )) (( segid " " and resid 6 and name HG1 )) 3.800 1.800 1.800 peak 267 weight 0.10000E+01 volume 0.34619E-03 ppm1 8.670 ppm2 1.835 CV 1 ASSI { 268} (( segid " " and resid 11 and name HN )) (( segid " " and resid 14 and name HB2 )) 3.700 1.700 1.700 peak 268 weight 0.10000E+01 volume 0.37372E-03 ppm1 8.389 ppm2 1.694 CV 1 ASSI { 269} (( segid " " and resid 11 and name HN )) (( segid " " and resid 14 and name HB1 )) 3.800 1.800 1.800 peak 269 weight 0.10000E+01 volume 0.31229E-03 ppm1 8.389 ppm2 1.488 CV 1 ASSI { 270} ( segid " " and resid 3 and name HD% ) (( segid " " and resid 4 and name HA )) 3.800 1.800 1.800 peak 270 weight 0.10000E+01 volume 0.33206E-03 ppm1 7.275 ppm2 4.492 CV 1 ASSI { 271} (( segid " " and resid 10 and name HN )) (( segid " " and resid 6 and name HB1 )) 3.900 1.900 1.900 peak 271 weight 0.10000E+01 volume 0.27746E-03 ppm1 8.064 ppm2 1.937 CV 1 ASSI { 272} (( segid " " and resid 9 and name HN )) (( segid " " and resid 6 and name HB1 )) 4.200 2.200 1.800 peak 272 weight 0.10000E+01 volume 0.19031E-03 ppm1 8.321 ppm2 1.932 CV 1 ASSI { 275} (( segid " " and resid 12 and name HN )) (( segid " " and resid 11 and name HN )) 3.300 1.300 1.300 peak 275 weight 0.10000E+01 volume 0.82741E-03 ppm1 8.669 ppm2 8.394 CV 1 ASSI { 277} (( segid " " and resid 3 and name HN )) (( segid " " and resid 4 and name HN )) 3.600 1.700 1.700 peak 277 weight 0.10000E+01 volume 0.42551E-03 ppm1 8.640 ppm2 8.150 CV 1 ASSI { 280} ( segid " " and resid 14 and name HD1%) (( segid " " and resid 14 and name HB1 )) 2.100 0.500 0.500 peak 280 weight 0.10000E+01 volume 0.13045E-01 ppm1 0.912 ppm2 1.480 CV 1 ASSI { 287} (( segid " " and resid 15 and name HN )) (( segid " " and resid 20 and name HN )) 3.300 1.400 1.400 peak 287 weight 0.10000E+01 volume 0.70519E-03 ppm1 8.581 ppm2 8.292 CV 1 ASSI { 288} (( segid " " and resid 19 and name HA )) (( segid " " and resid 18 and name HA )) 3.600 1.600 1.600 peak 288 weight 0.10000E+01 volume 0.43591E-03 ppm1 3.896 ppm2 4.765 CV 1 ASSI { 289} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 6 and name HA )) 3.600 1.600 1.600 peak 289 weight 0.10000E+01 volume 0.47133E-03 ppm1 3.709 ppm2 4.348 CV 1 ASSI { 292} (( segid " " and resid 6 and name HD1 )) (( segid " " and resid 6 and name HA )) 3.900 1.900 1.900 peak 292 weight 0.10000E+01 volume 0.26382E-03 ppm1 3.628 ppm2 4.351 CV 1 ASSI { 293} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 11 and name HA )) 3.300 1.400 1.400 peak 293 weight 0.10000E+01 volume 0.71600E-03 ppm1 3.630 ppm2 4.261 CV 1 ASSI { 297} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 14 and name HA )) 3.400 1.500 1.500 peak 297 weight 0.10000E+01 volume 0.61855E-03 ppm1 3.241 ppm2 4.941 CV 1 ASSI { 299} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 13 and name HA )) 3.400 1.500 1.500 peak 299 weight 0.10000E+01 volume 0.59189E-03 ppm1 3.243 ppm2 4.690 CV 1 ASSI { 300} (( segid " " and resid 3 and name HB1 )) (( segid " " and resid 2 and name HA )) 3.900 1.900 1.900 peak 300 weight 0.10000E+01 volume 0.28010E-03 ppm1 3.139 ppm2 4.352 CV 1 ASSI { 301} (( segid " " and resid 18 and name HB1 )) (( segid " " and resid 14 and name HA )) 4.100 2.100 1.900 peak 301 weight 0.10000E+01 volume 0.19883E-03 ppm1 2.956 ppm2 4.940 CV 1 ASSI { 307} (( segid " " and resid 1 and name HB1 )) (( segid " " and resid 2 and name HB )) 3.700 1.700 1.700 peak 307 weight 0.10000E+01 volume 0.40473E-03 ppm1 2.616 ppm2 3.417 CV 1 ASSI { 311} (( segid " " and resid 6 and name HG1 )) (( segid " " and resid 5 and name HA )) 4.300 2.300 1.700 peak 311 weight 0.10000E+01 volume 0.16092E-03 ppm1 1.835 ppm2 4.815 CV 1 ASSI { 312} (( segid " " and resid 6 and name HG1 )) (( segid " " and resid 12 and name HB2 )) 3.900 1.900 1.900 peak 312 weight 0.10000E+01 volume 0.26630E-03 ppm1 1.836 ppm2 2.763 CV 1 ASSI { 317} (( segid " " and resid 14 and name HB1 )) (( segid " " and resid 11 and name HA )) 4.000 2.000 2.000 peak 317 weight 0.10000E+01 volume 0.22933E-03 ppm1 1.483 ppm2 4.262 CV 1 ASSI { 318} ( segid " " and resid 4 and name HG2%) (( segid " " and resid 3 and name HA )) 3.700 1.700 1.700 peak 318 weight 0.10000E+01 volume 0.41937E-03 ppm1 0.622 ppm2 4.608 CV 1 ASSI { 322} ( segid " " and resid 19 and name HG2%) (( segid " " and resid 18 and name HB1 )) 4.200 2.200 1.800 peak 322 weight 0.10000E+01 volume 0.18596E-03 ppm1 0.921 ppm2 2.965 CV 1 ASSI { 323} ( segid " " and resid 11 and name HG2%) (( segid " " and resid 12 and name HB1 )) 3.800 1.800 1.800 peak 323 weight 0.10000E+01 volume 0.31025E-03 ppm1 0.912 ppm2 2.875 CV 1 ASSI { 324} ( segid " " and resid 11 and name HG2%) (( segid " " and resid 12 and name HB2 )) 4.000 2.000 2.000 peak 324 weight 0.10000E+01 volume 0.22933E-03 ppm1 0.913 ppm2 2.768 CV 1 ASSI { 332} (( segid " " and resid 19 and name HB )) (( segid " " and resid 18 and name HB2 )) 3.900 1.900 1.900 peak 332 weight 0.10000E+01 volume 0.28001E-03 ppm1 2.115 ppm2 3.235 CV 1 ASSI { 333} (( segid " " and resid 19 and name HB )) (( segid " " and resid 18 and name HB1 )) 4.100 2.100 1.900 peak 333 weight 0.10000E+01 volume 0.21169E-03 ppm1 2.121 ppm2 2.960 CV 1 ASSI { 341} (( segid " " and resid 12 and name HB1 )) (( segid " " and resid 6 and name HD2 )) 3.900 1.900 1.900 peak 341 weight 0.10000E+01 volume 0.30488E-03 ppm1 2.884 ppm2 3.626 CV 1 ASSI { 342} (( segid " " and resid 7 and name HA2 )) (( segid " " and resid 6 and name HA )) 3.800 1.800 1.800 peak 342 weight 0.10000E+01 volume 0.34782E-03 ppm1 4.033 ppm2 4.349 CV 1 ASSI { 343} (( segid " " and resid 7 and name HA1 )) (( segid " " and resid 6 and name HA )) 4.300 2.300 1.700 peak 343 weight 0.10000E+01 volume 0.15896E-03 ppm1 3.930 ppm2 4.348 CV 1 ASSI { 344} (( segid " " and resid 10 and name HA1 )) (( segid " " and resid 6 and name HA )) 3.800 1.800 1.800 peak 344 weight 0.10000E+01 volume 0.32422E-03 ppm1 4.042 ppm2 4.264 CV 1 ASSI { 345} (( segid " " and resid 10 and name HA2 )) (( segid " " and resid 6 and name HA )) 3.800 1.800 1.800 peak 345 weight 0.10000E+01 volume 0.32474E-03 ppm1 3.981 ppm2 4.264 CV 1 ASSI { 349} (( segid " " and resid 19 and name HG11)) (( segid " " and resid 18 and name HA )) 4.200 2.200 1.800 peak 349 weight 0.10000E+01 volume 0.17063E-03 ppm1 1.620 ppm2 4.763 CV 1 ASSI { 351} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 12 and name HA )) 3.900 1.900 1.900 peak 351 weight 0.10000E+01 volume 0.27116E-03 ppm1 1.949 ppm2 4.180 CV 1 ASSI { 352} (( segid " " and resid 11 and name HN )) (( segid " " and resid 12 and name HA )) 3.600 1.600 1.600 peak 352 weight 0.10000E+01 volume 0.49579E-03 ppm1 8.394 ppm2 4.178 CV 1 ASSI { 1} (( segid " " and resid 16 and name HN )) (( segid " " and resid 16 and name HB1 )) 2.900 1.000 1.000 peak 1 weight 0.10000E+01 volume 0.18505E-02 ppm1 10.477 ppm2 5.642 CV 1 ASSI { 2} (( segid " " and resid 16 and name HN )) (( segid " " and resid 17 and name HN )) 3.100 1.200 1.200 peak 2 weight 0.10000E+01 volume 0.12116E-02 ppm1 10.476 ppm2 8.638 CV 1 ASSI { 7} (( segid " " and resid 16 and name HN )) ( segid " " and resid 15 and name HG2%) 2.700 0.900 0.900 peak 7 weight 0.10000E+01 volume 0.24427E-02 ppm1 10.477 ppm2 1.382 CV 1 ASSI { 9} (( segid " " and resid 7 and name HN )) (( segid " " and resid 6 and name HA )) 2.200 0.600 0.600 peak 9 weight 0.10000E+01 volume 0.94035E-02 ppm1 8.690 ppm2 4.351 CV 1 ASSI { 25} (( segid " " and resid 3 and name HN )) (( segid " " and resid 3 and name HB1 )) 2.300 0.700 0.700 peak 25 weight 0.10000E+01 volume 0.61477E-02 ppm1 8.642 ppm2 3.138 CV 1 ASSI { 39} (( segid " " and resid 11 and name HN )) (( segid " " and resid 10 and name HA2 )) 2.300 0.700 0.700 peak 39 weight 0.10000E+01 volume 0.59255E-02 ppm1 8.391 ppm2 4.028 CV 1 ASSI { 43} (( segid " " and resid 9 and name HN )) (( segid " " and resid 9 and name HA2 )) 2.600 0.800 0.800 peak 43 weight 0.10000E+01 volume 0.36095E-02 ppm1 8.325 ppm2 4.122 CV 1 ASSI { 49} (( segid " " and resid 18 and name HN )) (( segid " " and resid 18 and name HB1 )) 2.900 1.100 1.100 peak 49 weight 0.10000E+01 volume 0.15904E-02 ppm1 8.314 ppm2 2.962 CV 1 ASSI { 50} (( segid " " and resid 18 and name HN )) (( segid " " and resid 17 and name HG2 )) 3.300 1.400 1.400 peak 50 weight 0.10000E+01 volume 0.74438E-03 ppm1 8.313 ppm2 2.448 CV 1 OR { 50} (( segid " " and resid 18 and name HN )) (( segid " " and resid 17 and name HG1 )) ASSI { 52} (( segid " " and resid 20 and name HN )) (( segid " " and resid 19 and name HB )) 2.500 0.800 0.800 peak 52 weight 0.10000E+01 volume 0.38943E-02 ppm1 8.286 ppm2 2.119 CV 1 ASSI { 68} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HA )) 2.200 0.600 0.600 peak 68 weight 0.10000E+01 volume 0.97862E-02 ppm1 8.077 ppm2 4.181 CV 1 ASSI { 69} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HB1 )) 3.200 1.300 1.300 peak 69 weight 0.10000E+01 volume 0.88929E-03 ppm1 8.074 ppm2 2.877 CV 1 ! ASSI { 72} ! (( segid " " and resid 14 and name HN )) ! (( segid " " and resid 14 and name HG )) ! 2.600 0.800 0.800 peak 72 weight 0.10000E+01 volume 0.31819E-02 ppm1 8.076 ppm2 1.310 CV 1 ASSI { 72} (( segid " " and resid 14 and name HN )) (( segid " " and resid 14 and name HG )) 3.500 1.000 1.000 peak 72 weight 0.10000E+01 volume 0.31819E-02 ppm1 8.076 ppm2 1.310 CV 1 ASSI { 73} (( segid " " and resid 14 and name HN )) (( segid " " and resid 14 and name HA )) 2.800 0.900 0.900 peak 73 weight 0.10000E+01 volume 0.22933E-02 ppm1 8.073 ppm2 4.941 CV 1 ASSI { 75} (( segid " " and resid 10 and name HN )) (( segid " " and resid 10 and name HA2 )) 2.400 0.700 0.700 peak 75 weight 0.10000E+01 volume 0.46963E-02 ppm1 8.066 ppm2 4.028 CV 1 ASSI { 83} (( segid " " and resid 19 and name HN )) (( segid " " and resid 18 and name HA )) 2.800 1.000 1.000 peak 83 weight 0.10000E+01 volume 0.21302E-02 ppm1 8.053 ppm2 4.764 CV 1 ASSI { 84} (( segid " " and resid 19 and name HN )) (( segid " " and resid 19 and name HA )) 2.400 0.700 0.700 peak 84 weight 0.10000E+01 volume 0.56383E-02 ppm1 8.053 ppm2 3.893 CV 1 ASSI { 85} (( segid " " and resid 19 and name HN )) (( segid " " and resid 18 and name HB2 )) 2.300 0.700 0.700 peak 85 weight 0.10000E+01 volume 0.65214E-02 ppm1 8.052 ppm2 3.240 CV 1 ASSI { 86} (( segid " " and resid 19 and name HN )) (( segid " " and resid 18 and name HB1 )) 2.400 0.700 0.700 peak 86 weight 0.10000E+01 volume 0.58138E-02 ppm1 8.052 ppm2 2.963 CV 1 ASSI { 98} (( segid " " and resid 3 and name HZ )) ( segid " " and resid 4 and name HG2%) 3.100 1.200 1.200 peak 98 weight 0.10000E+01 volume 0.12280E-02 ppm1 7.195 ppm2 0.618 CV 1 ASSI { 101} (( segid " " and resid 20 and name HA )) (( segid " " and resid 16 and name HB2 )) 2.900 1.000 1.000 peak 101 weight 0.10000E+01 volume 0.17279E-02 ppm1 6.799 ppm2 5.242 CV 1 ASSI { 103} (( segid " " and resid 20 and name HA )) ( segid " " and resid 19 and name HG2%) 3.200 1.300 1.300 peak 103 weight 0.10000E+01 volume 0.94831E-03 ppm1 6.799 ppm2 0.893 CV 1 ASSI { 104} (( segid " " and resid 8 and name HN )) (( segid " " and resid 9 and name HN )) 2.900 1.100 1.100 peak 104 weight 0.10000E+01 volume 0.16649E-02 ppm1 8.684 ppm2 8.330 CV 1 ASSI { 105} (( segid " " and resid 17 and name HN )) (( segid " " and resid 18 and name HN )) 2.600 0.800 0.800 peak 105 weight 0.10000E+01 volume 0.32193E-02 ppm1 8.634 ppm2 8.321 CV 1 ASSI { 106} (( segid " " and resid 3 and name HN )) (( segid " " and resid 2 and name HN )) 3.400 1.400 1.400 peak 106 weight 0.10000E+01 volume 0.69069E-03 ppm1 8.642 ppm2 8.064 CV 1 ASSI { 108} (( segid " " and resid 9 and name HN )) (( segid " " and resid 10 and name HN )) 2.600 0.900 0.900 peak 108 weight 0.10000E+01 volume 0.30748E-02 ppm1 8.323 ppm2 8.066 CV 1 ASSI { 121} (( segid " " and resid 3 and name HB1 )) (( segid " " and resid 3 and name HA )) 2.500 0.800 0.800 peak 121 weight 0.10000E+01 volume 0.43554E-02 ppm1 3.139 ppm2 4.610 CV 1 ASSI { 125} (( segid " " and resid 18 and name HB1 )) (( segid " " and resid 13 and name HA )) 3.100 1.200 1.200 peak 125 weight 0.10000E+01 volume 0.12316E-02 ppm1 2.962 ppm2 4.690 CV 1 ASSI { 128} (( segid " " and resid 12 and name HB1 )) (( segid " " and resid 12 and name HA )) 2.400 0.700 0.700 peak 128 weight 0.10000E+01 volume 0.49278E-02 ppm1 2.880 ppm2 4.181 CV 1 ASSI { 136} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HA )) 2.300 0.600 0.600 peak 136 weight 0.10000E+01 volume 0.71746E-02 ppm1 2.208 ppm2 4.350 CV 1 ASSI { 138} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HD1 )) 3.200 1.300 1.300 peak 138 weight 0.10000E+01 volume 0.94351E-03 ppm1 2.208 ppm2 3.632 CV 1 ASSI { 139} (( segid " " and resid 19 and name HB )) (( segid " " and resid 19 and name HA )) 2.800 1.000 1.000 peak 139 weight 0.10000E+01 volume 0.20323E-02 ppm1 2.123 ppm2 3.890 CV 1 ASSI { 140} (( segid " " and resid 11 and name HB )) (( segid " " and resid 11 and name HA )) 2.500 0.800 0.800 peak 140 weight 0.10000E+01 volume 0.42189E-02 ppm1 2.114 ppm2 4.260 CV 1 ASSI { 142} (( segid " " and resid 17 and name HB2 )) (( segid " " and resid 17 and name HA )) 2.500 0.800 0.800 peak 142 weight 0.10000E+01 volume 0.40045E-02 ppm1 2.016 ppm2 4.258 CV 1 ASSI { 146} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 6 and name HA )) 3.000 1.100 1.100 peak 146 weight 0.10000E+01 volume 0.13187E-02 ppm1 1.839 ppm2 4.351 CV 1 ASSI { 148} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 6 and name HD2 )) 2.500 0.800 0.800 peak 148 weight 0.10000E+01 volume 0.39829E-02 ppm1 1.839 ppm2 3.710 CV 1 ASSI { 149} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 6 and name HD1 )) 2.700 0.900 0.900 peak 149 weight 0.10000E+01 volume 0.27832E-02 ppm1 1.839 ppm2 3.631 CV 1 ASSI { 150} (( segid " " and resid 19 and name HG11)) (( segid " " and resid 19 and name HA )) 2.900 1.100 1.100 peak 150 weight 0.10000E+01 volume 0.15720E-02 ppm1 1.622 ppm2 3.891 CV 1 ASSI { 152} (( segid " " and resid 5 and name HG )) (( segid " " and resid 6 and name HD1 )) 3.200 1.300 1.300 peak 152 weight 0.10000E+01 volume 0.88450E-03 ppm1 1.595 ppm2 3.631 CV 1 ASSI { 164} ( segid " " and resid 14 and name HD2%) (( segid " " and resid 13 and name HA )) 3.300 1.300 1.300 peak 164 weight 0.10000E+01 volume 0.81519E-03 ppm1 0.919 ppm2 4.693 CV 1 OR { 164} ( segid " " and resid 14 and name HD1%) (( segid " " and resid 13 and name HA )) ASSI { 171} ( segid " " and resid 5 and name HD2%) (( segid " " and resid 6 and name HD2 )) 2.800 1.000 1.000 peak 171 weight 0.10000E+01 volume 0.19081E-02 ppm1 0.884 ppm2 3.710 CV 1 OR { 171} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 6 and name HD2 )) ASSI { 172} ( segid " " and resid 5 and name HD2%) (( segid " " and resid 6 and name HD1 )) 2.700 0.900 0.900 peak 172 weight 0.10000E+01 volume 0.25600E-02 ppm1 0.883 ppm2 3.631 CV 1 OR { 172} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 6 and name HD1 )) ASSI { 173} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 2 and name HA )) 3.200 1.300 1.300 peak 173 weight 0.10000E+01 volume 0.96996E-03 ppm1 0.877 ppm2 4.353 CV 1 ASSI { 177} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 14 and name HA )) 2.700 0.900 0.900 peak 177 weight 0.10000E+01 volume 0.27845E-02 ppm1 1.700 ppm2 4.941 CV 1 ASSI { 186} (( segid " " and resid 15 and name HB )) (( segid " " and resid 15 and name HA )) 2.200 0.600 0.600 peak 186 weight 0.10000E+01 volume 0.88376E-02 ppm1 3.677 ppm2 4.994 CV 1 ASSI { 192} (( segid " " and resid 4 and name HB )) (( segid " " and resid 12 and name HA )) 2.900 1.100 1.100 peak 192 weight 0.10000E+01 volume 0.15552E-02 ppm1 3.413 ppm2 4.181 CV 1 ASSI { 202} (( segid " " and resid 1 and name HB1 )) (( segid " " and resid 1 and name HB2 )) 1.900 0.400 0.400 peak 202 weight 0.10000E+01 volume 0.23391E-01 ppm1 2.616 ppm2 3.084 CV 1 ASSI { 210} ( segid " " and resid 4 and name HG2%) (( segid " " and resid 12 and name HB2 )) 2.800 1.000 1.000 peak 210 weight 0.10000E+01 volume 0.19987E-02 ppm1 0.624 ppm2 2.766 CV 1 ASSI { 215} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 6 and name HB2 )) 2.500 0.800 0.800 peak 215 weight 0.10000E+01 volume 0.41511E-02 ppm1 1.839 ppm2 2.202 CV 1 ASSI { 241} (( segid " " and resid 20 and name HA )) ( segid " " and resid 15 and name HG2%) 3.500 1.600 1.600 peak 241 weight 0.10000E+01 volume 0.50607E-03 ppm1 6.801 ppm2 1.382 CV 1 ASSI { 243} ( segid " " and resid 3 and name HD% ) (( segid " " and resid 17 and name HG1 )) 3.800 1.800 1.800 peak 243 weight 0.10000E+01 volume 0.35226E-03 ppm1 7.275 ppm2 2.443 CV 1 OR { 243} ( segid " " and resid 3 and name HD% ) (( segid " " and resid 17 and name HG2 )) ASSI { 251} (( segid " " and resid 12 and name HN )) (( segid " " and resid 6 and name HD1 )) 3.500 1.500 1.500 peak 251 weight 0.10000E+01 volume 0.53596E-03 ppm1 8.668 ppm2 3.631 CV 1 ASSI { 257} (( segid " " and resid 20 and name HN )) ( segid " " and resid 19 and name HG2%) 3.600 1.600 1.600 peak 257 weight 0.10000E+01 volume 0.43822E-03 ppm1 8.287 ppm2 1.613 CV 1 OR { 257} (( segid " " and resid 20 and name HN )) (( segid " " and resid 19 and name HG11)) ASSI { 260} (( segid " " and resid 5 and name HN )) (( segid " " and resid 6 and name HD2 )) 3.400 1.500 1.500 peak 260 weight 0.10000E+01 volume 0.62126E-03 ppm1 8.193 ppm2 3.710 CV 1 ASSI { 266} (( segid " " and resid 4 and name HN )) (( segid " " and resid 5 and name HB2 )) 3.600 1.600 1.600 peak 266 weight 0.10000E+01 volume 0.49404E-03 ppm1 8.149 ppm2 1.475 CV 1 OR { 266} (( segid " " and resid 4 and name HN )) (( segid " " and resid 5 and name HB1 )) ASSI { 267} (( segid " " and resid 12 and name HN )) (( segid " " and resid 6 and name HG2 )) 3.600 1.600 1.600 peak 267 weight 0.10000E+01 volume 0.45967E-03 ppm1 8.670 ppm2 1.835 CV 1 ASSI { 273} (( segid " " and resid 3 and name HN )) ( segid " " and resid 3 and name HD% ) 3.400 1.400 1.400 peak 273 weight 0.10000E+01 volume 0.67103E-03 ppm1 8.641 ppm2 7.276 CV 1 ASSI { 274} (( segid " " and resid 4 and name HN )) ( segid " " and resid 3 and name HD% ) 3.400 1.500 1.500 peak 274 weight 0.10000E+01 volume 0.60367E-03 ppm1 8.149 ppm2 7.275 CV 1 ASSI { 276} (( segid " " and resid 8 and name HN )) (( segid " " and resid 10 and name HN )) 3.500 1.500 1.500 peak 276 weight 0.10000E+01 volume 0.53096E-03 ppm1 8.678 ppm2 8.070 CV 1 ASSI { 278} (( segid " " and resid 15 and name HN )) (( segid " " and resid 19 and name HN )) 3.700 1.700 1.700 peak 278 weight 0.10000E+01 volume 0.38283E-03 ppm1 8.585 ppm2 8.061 CV 1 ASSI { 279} (( segid " " and resid 10 and name HN )) (( segid " " and resid 11 and name HA )) 3.300 1.400 1.400 peak 279 weight 0.10000E+01 volume 0.76442E-03 ppm1 8.067 ppm2 4.258 CV 1 ASSI { 290} (( segid " " and resid 6 and name HD1 )) (( segid " " and resid 11 and name HA )) 3.400 1.500 1.500 peak 290 weight 0.10000E+01 volume 0.62512E-03 ppm1 3.705 ppm2 4.258 CV 1 ASSI { 291} (( segid " " and resid 6 and name HD2 )) (( segid " " and resid 12 and name HA )) 3.400 1.400 1.400 peak 291 weight 0.10000E+01 volume 0.63820E-03 ppm1 3.710 ppm2 4.180 CV 1 ASSI { 295} (( segid " " and resid 2 and name HB )) (( segid " " and resid 3 and name HA )) 3.600 1.600 1.600 peak 295 weight 0.10000E+01 volume 0.46300E-03 ppm1 3.419 ppm2 4.606 CV 1 ASSI { 302} (( segid " " and resid 12 and name HB1 )) (( segid " " and resid 11 and name HA )) 3.500 1.600 1.600 peak 302 weight 0.10000E+01 volume 0.50853E-03 ppm1 2.879 ppm2 4.258 CV 1 ASSI { 303} (( segid " " and resid 12 and name HB2 )) (( segid " " and resid 11 and name HA )) 3.500 1.500 1.500 peak 303 weight 0.10000E+01 volume 0.56395E-03 ppm1 2.768 ppm2 4.261 CV 1 ASSI { 305} (( segid " " and resid 1 and name HB1 )) (( segid " " and resid 1 and name HA )) 3.500 1.500 1.500 peak 305 weight 0.10000E+01 volume 0.52397E-03 ppm1 2.616 ppm2 4.852 CV 1 ASSI { 311} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 5 and name HA )) 3.700 1.700 1.700 peak 311 weight 0.10000E+01 volume 0.41259E-03 ppm1 1.835 ppm2 4.815 CV 1 ASSI { 312} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 12 and name HB2 )) 3.600 1.600 1.600 peak 312 weight 0.10000E+01 volume 0.43453E-03 ppm1 1.836 ppm2 2.763 CV 1 ASSI { 313} (( segid " " and resid 19 and name HG11)) (( segid " " and resid 18 and name HB1 )) 3.400 1.400 1.400 peak 313 weight 0.10000E+01 volume 0.70040E-03 ppm1 1.625 ppm2 2.961 CV 1 ASSI { 314} (( segid " " and resid 5 and name HG )) (( segid " " and resid 6 and name HD2 )) 3.700 1.700 1.700 peak 314 weight 0.10000E+01 volume 0.41678E-03 ppm1 1.591 ppm2 3.712 CV 1 ASSI { 319} ( segid " " and resid 4 and name HG2%) (( segid " " and resid 3 and name HB1 )) 3.800 1.800 1.800 peak 319 weight 0.10000E+01 volume 0.33442E-03 ppm1 0.624 ppm2 3.130 CV 1 ASSI { 320} ( segid " " and resid 4 and name HG2%) (( segid " " and resid 3 and name HB2 )) 3.500 1.600 1.600 peak 320 weight 0.10000E+01 volume 0.49729E-03 ppm1 0.619 ppm2 2.994 CV 1 ASSI { 321} ( segid " " and resid 5 and name HD2%) (( segid " " and resid 4 and name HB )) 3.500 1.600 1.600 peak 321 weight 0.10000E+01 volume 0.50534E-03 ppm1 0.882 ppm2 3.416 CV 1 OR { 321} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 4 and name HB )) ASSI { 330} (( segid " " and resid 16 and name HN )) (( segid " " and resid 20 and name HN )) 3.800 1.800 1.800 peak 330 weight 0.10000E+01 volume 0.31184E-03 ppm1 10.474 ppm2 8.297 CV 1 ASSI { 331} (( segid " " and resid 16 and name HN )) (( segid " " and resid 20 and name HA )) 3.800 1.800 1.800 peak 331 weight 0.10000E+01 volume 0.34669E-03 ppm1 10.475 ppm2 6.804 CV 1 ASSI { 334} ( segid " " and resid 5 and name HD2%) (( segid " " and resid 4 and name HA )) 3.400 1.400 1.400 peak 334 weight 0.10000E+01 volume 0.70250E-03 ppm1 0.880 ppm2 4.491 CV 1 OR { 334} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 4 and name HA )) ASSI { 338} (( segid " " and resid 7 and name HN )) (( segid " " and resid 6 and name HD2 )) 3.600 1.600 1.600 peak 338 weight 0.10000E+01 volume 0.44663E-03 ppm1 8.688 ppm2 3.713 CV 1 ASSI { 347} (( segid " " and resid 19 and name HG12)) (( segid " " and resid 18 and name HB1 )) 3.700 1.700 1.700 peak 347 weight 0.10000E+01 volume 0.40315E-03 ppm1 1.242 ppm2 2.963 CV 1 ASSI { 351} (( segid " " and resid 6 and name HG1 )) (( segid " " and resid 12 and name HA )) 3.500 1.600 1.600 peak 351 weight 0.10000E+01 volume 0.51476E-03 ppm1 1.949 ppm2 4.180 CV 1
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