NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
637043 |
6e3c   |
27435 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | ambi |
# Restraints file 1: ambig.tbl
ASSI { 351} (( resid 10 and name HN )) (( resid 11 and name HA )) 3.127 0.938 0.938 peak 351 weight 1.00000E+00 volume 1.48594E+04 ppm1 8.297 ppm2 4.399
OR { 351} (( resid 10 and name HN )) (( resid 8 and name HA ))
ASSI { 74} (( resid 24 and name HN )) (( resid 10 and name HZ3 )) 3.240 0.972 0.972 peak 74 weight 1.00000E+00 volume 1.65996E+04 ppm1 8.247 ppm2 7.217
OR { 74} (( resid 24 and name HN )) (( resid 38 and name HD21))
OR { 74} (( resid 38 and name HN )) (( resid 10 and name HZ3 ))
OR { 74} (( resid 38 and name HN )) (( resid 38 and name HD21))
ASSI { 106} (( resid 30 and name HN )) (( resid 29 and name HG12)) 3.335 1.000 1.000 peak 106 weight 1.00000E+00 volume 1.64526E+04 ppm1 8.271 ppm2 1.180
OR { 106} (( resid 30 and name HN )) ( resid 39 and name HB# )
ASSI { 213} (( resid 54 and name HN )) (( resid 56 and name HN )) 2.393 0.673 0.718 peak 213 weight 1.00000E+00 volume 8.16194E+04 ppm1 7.744 ppm2 7.644
OR { 213} (( resid 57 and name HN )) (( resid 56 and name HN ))
ASSI { 212} (( resid 56 and name HN )) (( resid 59 and name HN )) 3.085 0.926 0.926 peak 212 weight 1.00000E+00 volume 2.76639E+05 ppm1 7.742 ppm2 8.190
OR { 212} (( resid 58 and name HN )) (( resid 56 and name HN ))
ASSI { 215} (( resid 57 and name HN )) (( resid 55 and name HN )) 2.403 0.683 0.721 peak 215 weight 1.00000E+00 volume 7.35868E+04 ppm1 8.398 ppm2 7.638
OR { 215} (( resid 54 and name HN )) (( resid 55 and name HN ))
ASSI { 210} (( resid 57 and name HN )) (( resid 56 and name HN )) 2.458 0.737 0.737 peak 210 weight 1.00000E+00 volume 6.07561E+04 ppm1 7.633 ppm2 7.743
OR { 210} (( resid 54 and name HN )) (( resid 57 and name HN ))
ASSI { 221} (( resid 58 and name HN )) (( resid 55 and name HN )) 3.284 0.985 0.985 peak 221 weight 1.00000E+00 volume 7.25288E+03 ppm1 8.402 ppm2 8.238
OR { 221} (( resid 55 and name HN )) (( resid 53 and name HN ))
ASSI { 261} (( resid 61 and name HN )) (( resid 60 and name HD1 )) 3.136 0.941 1.941 peak 261 weight 1.00000E+00 volume 1.78904E+04 ppm1 7.275 ppm2 3.566
OR { 261} (( resid 61 and name HN )) (( resid 65 and name HB2 ))
ASSI { 41} (( resid 67 and name HN )) ( resid 74 and name HD1#) 4.400 1.320 1.320 peak 41 weight 1.00000E+00 volume 3.28810E+04 ppm1 8.936 ppm2 1.237
OR { 41} (( resid 67 and name HN )) (( resid 24 and name HB2 ))
ASSI { 34} (( resid 69 and name HN )) (( resid 72 and name HN )) 3.498 1.049 1.049 peak 34 weight 1.00000E+00 volume 1.50729E+04 ppm1 8.755 ppm2 7.912
OR { 34} (( resid 72 and name HN )) (( resid 26 and name HN ))
OR { 34} (( resid 26 and name HN )) (( resid 64 and name HN ))
OR { 34} (( resid 69 and name HN )) (( resid 64 and name HN ))
ASSI { 21} (( resid 71 and name HB1 )) (( resid 71 and name HN )) 2.833 0.850 0.850 peak 21 weight 1.00000E+00 volume 4.61416E+05 ppm1 7.614 ppm2 2.661
OR { 21} (( resid 71 and name HB2 )) (( resid 71 and name HN ))
ASSI { 20} (( resid 71 and name HN )) ( resid 71 and name HE# ) 2.908 0.872 0.872 peak 20 weight 1.00000E+00 volume 2.69094E+04 ppm1 7.609 ppm2 7.401
OR { 20} (( resid 73 and name HN )) (( resid 71 and name HN ))
ASSI { 16} (( resid 72 and name HN )) (( resid 68 and name HG2 )) 3.283 0.985 0.985 peak 16 weight 1.00000E+00 volume 1.90443E+05 ppm1 7.913 ppm2 1.818
OR { 16} (( resid 72 and name HN )) (( resid 70 and name HB2 ))
ASSI { 290} (( resid 81 and name HN )) (( resid 78 and name HN )) 3.375 1.012 1.012 peak 290 weight 1.00000E+00 volume 1.61457E+05 ppm1 8.445 ppm2 7.480
OR { 290} (( resid 78 and name HN )) ( resid 76 and name HE# )
ASSI { 315} (( resid 88 and name HN )) (( resid 82 and name HB2 )) 3.239 0.972 1.472 peak 315 weight 1.00000E+00 volume 1.16083E+04 ppm1 8.943 ppm2 2.499
OR { 315} (( resid 65 and name HB1 )) (( resid 88 and name HN ))
OR { 315} (( resid 88 and name HN )) (( resid 83 and name HG2 ))
ASSI { 314} (( resid 88 and name HN )) (( resid 82 and name HB2 )) 3.707 1.112 1.112 peak 314 weight 1.00000E+00 volume 1.26245E+04 ppm1 8.944 ppm2 2.416
OR { 314} (( resid 88 and name HN )) (( resid 83 and name HG2 ))
ASSI { 307} (( resid 88 and name HN )) (( resid 83 and name HA )) 3.301 0.990 0.990 peak 307 weight 1.00000E+00 volume 1.84400E+05 ppm1 8.939 ppm2 3.908
OR { 307} (( resid 88 and name HN )) (( resid 90 and name HB2 ))
ASSI { 306} (( resid 88 and name HN )) (( resid 90 and name HB1 )) 2.932 0.879 1.079 peak 306 weight 1.00000E+00 volume 2.25999E+04 ppm1 8.939 ppm2 3.962
OR { 306} (( resid 88 and name HN )) (( resid 83 and name HA ))
OR { 306} (( resid 88 and name HN )) (( resid 91 and name HA2 ))
OR { 306} (( resid 88 and name HN )) (( resid 90 and name HB2 ))
OR { 306} (( resid 88 and name HN )) (( resid 10 and name HB2 ))
ASSI { 423} (( resid 90 and name HB1 )) (( resid 93 and name HN )) 3.137 0.941 0.941 peak 423 weight 1.00000E+00 volume 2.50168E+05 ppm1 8.051 ppm2 3.911
OR { 423} (( resid 90 and name HB2 )) (( resid 93 and name HN ))
ASSI { 547} (( resid 5 and name HN )) (( resid 4 and name HG1 )) 3.087 0.926 0.926 peak 547 weight 1.00000E+00 volume 2.39373E+03 ppm1 8.265 ppm2 1.918
OR { 547} (( resid 5 and name HN )) (( resid 4 and name HB2 ))
OR { 547} (( resid 5 and name HN )) (( resid 4 and name HG2 ))
ASSI { 540} (( resid 6 and name HN )) (( resid 5 and name HA )) 2.941 0.882 0.882 peak 540 weight 1.00000E+00 volume 1.09876E+04 ppm1 7.896 ppm2 4.642
OR { 540} (( resid 6 and name HN )) (( resid 6 and name HA ))
ASSI { 541} (( resid 6 and name HB2 )) (( resid 6 and name HN )) 2.750 0.825 0.825 peak 541 weight 1.00000E+00 volume 1.25578E+05 ppm1 7.897 ppm2 3.004
OR { 541} (( resid 6 and name HB1 )) (( resid 6 and name HN ))
ASSI { 528} (( resid 10 and name HB2 )) (( resid 10 and name HN )) 2.487 0.746 0.746 peak 528 weight 1.00000E+00 volume 1.82785E+04 ppm1 8.311 ppm2 3.930
OR { 528} (( resid 10 and name HN )) (( resid 9 and name HB2 ))
ASSI { 356} (( resid 29 and name HN )) ( resid 28 and name HB# ) 2.505 0.752 0.752 peak 356 weight 1.00000E+00 volume 2.19738E+05 ppm1 8.380 ppm2 1.183
OR { 356} (( resid 29 and name HN )) (( resid 29 and name HG12))
ASSI { 355} (( resid 29 and name HN )) (( resid 28 and name HA )) 2.452 0.732 0.736 peak 355 weight 1.00000E+00 volume 2.08653E+04 ppm1 8.378 ppm2 4.307
OR { 355} (( resid 29 and name HN )) (( resid 29 and name HA ))
ASSI { 254} ( resid 39 and name HB# ) (( resid 41 and name HN )) 3.773 1.132 1.132 peak 254 weight 1.00000E+00 volume 2.68621E+03 ppm1 8.916 ppm2 1.231
OR { 254} (( resid 24 and name HB2 )) (( resid 41 and name HN ))
ASSI { 259} (( resid 39 and name HN )) (( resid 48 and name HB1 )) 3.384 1.015 1.015 peak 259 weight 1.00000E+00 volume 4.45467E+03 ppm1 8.914 ppm2 2.139
OR { 259} (( resid 39 and name HN )) (( resid 38 and name HB2 ))
!REMOVED TWO OPTIONS, 5.5 BOUNDS!
ASSI { 493} (( resid 40 and name HN )) (( resid 47 and name HA )) 3.605 1.081 1.895 peak 493 weight 1.00000E+00 volume 2.47753E+04 ppm1 8.373 ppm2 4.667
OR { 493} (( resid 40 and name HN )) (( resid 26 and name HA ))
ASSI { 371} (( resid 40 and name HB2 )) (( resid 28 and name HN )) 3.027 0.908 0.908 peak 371 weight 1.00000E+00 volume 7.06509E+04 ppm1 7.547 ppm2 1.842
OR { 371} (( resid 27 and name HB2 )) (( resid 28 and name HN ))
OR { 371} (( resid 40 and name HB1 )) (( resid 28 and name HN ))
ASSI { 446} (( resid 54 and name HB )) (( resid 55 and name HN )) 2.741 0.822 0.822 peak 446 weight 1.00000E+00 volume 8.79763E+03 ppm1 8.405 ppm2 4.097
OR { 446} (( resid 53 and name HA )) (( resid 55 and name HN ))
ASSI { 696} (( resid 69 and name HB1 )) (( resid 70 and name HE21)) 3.307 0.992 0.992 peak 696 weight 1.00000E+00 volume 4.15439E+04 ppm1 6.407 ppm2 3.979
OR { 696} (( resid 70 and name HA )) (( resid 70 and name HE21))
ASSI { 49} (( resid 77 and name HN )) ( resid 77 and name HE# ) 3.269 0.981 0.981 peak 49 weight 1.00000E+00 volume 4.45300E+04 ppm1 8.194 ppm2 2.118
OR { 49} (( resid 77 and name HN )) (( resid 67 and name HB1 ))
ASSI { 413} (( resid 83 and name HN )) (( resid 82 and name HB2 )) 2.938 0.881 0.881 peak 413 weight 1.00000E+00 volume 7.36230E+03 ppm1 8.098 ppm2 2.474
OR { 413} (( resid 83 and name HN )) (( resid 83 and name HG2 ))
ASSI { 242} (( resid 83 and name HN )) (( resid 82 and name HN )) 3.268 0.980 0.980 peak 242 weight 1.00000E+00 volume 3.83850E+03 ppm1 8.921 ppm2 8.098
OR { 242} (( resid 82 and name HN )) (( resid 80 and name HN ))
ASSI { 425} (( resid 86 and name HN )) (( resid 85 and name HB2 )) 3.567 1.070 1.070 peak 425 weight 1.00000E+00 volume 3.03966E+03 ppm1 7.826 ppm2 2.278
OR { 425} (( resid 86 and name HN )) (( resid 83 and name HB2 ))
OR { 425} (( resid 86 and name HN )) (( resid 83 and name HB1 ))
ASSI { 633} (( resid 94 and name HN )) (( resid 95 and name HD21)) 3.920 1.176 1.176 peak 633 weight 1.00000E+00 volume 1.49816E+04 ppm1 8.226 ppm2 7.501
OR { 633} ( resid 76 and name HE# ) (( resid 94 and name HN ))
ASSI { 598} (( resid 98 and name HA )) (( resid 99 and name HN )) 2.822 0.847 0.847 peak 598 weight 1.00000E+00 volume 1.07498E+05 ppm1 8.180 ppm2 4.258
OR { 598} (( resid 99 and name HA )) (( resid 99 and name HN ))
ASSI { 585} (( resid 105 and name HN )) (( resid 104 and name HA )) 2.831 0.849 0.849 peak 585 weight 1.00000E+00 volume 1.05527E+05 ppm1 8.092 ppm2 4.281
OR { 585} (( resid 105 and name HN )) (( resid 105 and name HA ))
ASSI { 614} (( resid 106 and name HN )) (( resid 96 and name HA )) 3.399 1.020 1.020 peak 614 weight 1.00000E+00 volume 4.37742E+03 ppm1 8.163 ppm2 4.228
OR { 614} (( resid 96 and name HA )) (( resid 96 and name HN ))
ASSI { 574} (( resid 110 and name HB2 )) (( resid 110 and name HN )) 2.940 0.882 0.882 peak 574 weight 1.00000E+00 volume 8.41015E+04 ppm1 8.305 ppm2 1.636
OR { 574} (( resid 110 and name HN )) (( resid 110 and name HG ))
ASSI { 502} (( resid 131 and name HB )) (( resid 131 and name HN )) 3.252 0.976 0.976 peak 502 weight 1.00000E+00 volume 6.41508E+03 ppm1 8.203 ppm2 4.434
OR { 502} (( resid 131 and name HN )) (( resid 131 and name HA ))
!!!!!!!!!!!!!!!!!
!!CARBON 171206!!
!!!!Part Two!!!!!
!!!!!!!!!!!!!!!!!
!1.8 Bound!
ASSI { 100} (( resid 10 and name HA )) (( resid 10 and name HH2 )) 5.758 3.958 1.439 peak 100 weight 1.00000E+00 volume 1.44636E+04 ppm1 5.704 ppm2 7.266
OR { 100} (( resid 10 and name HA )) (( resid 10 and name HE3 ))
OR { 100} (( resid 10 and name HA )) (( resid 10 and name HZ3 ))
ASSI { 78} ( resid 12 and name HB# ) (( resid 10 and name HB2 )) 4.201 1.050 1.050 peak 78 weight 1.00000E+00 volume 1.30672E+04 ppm1 1.452 ppm2 3.000
OR { 78} ( resid 12 and name HB# ) (( resid 20 and name HB2 ))
ASSI { 91} (( resid 14 and name HB2 )) (( resid 20 and name HA )) 4.123 1.031 1.031 peak 91 weight 1.00000E+00 volume 1.07240E+05 ppm1 1.056 ppm2 4.870
OR { 91} (( resid 14 and name HB2 )) (( resid 19 and name HA ))
ASSI { 83} ( resid 20 and name HD# ) (( resid 12 and name HG )) 3.914 0.979 0.979 peak 83 weight 1.00000E+00 volume 1.46549E+05 ppm1 0.931 ppm2 6.726
OR { 83} (( resid 12 and name HG )) ( resid 20 and name HE# )
OR { 83} (( resid 12 and name HG )) ( resid 13 and (name HD* or name HE* ))
!5.5 BOUND!
ASSI { 162} (( resid 22 and name HN )) (( resid 68 and name HB2 )) 3.472 1.042 2.028 peak 162 weight 1.00000E+00 volume 3.02770E+03 ppm1 8.007 ppm2 1.947
OR { 162} (( resid 68 and name HG1 )) (( resid 22 and name HN ))
ASSI { 120} ( resid 21 and name HG2#) (( resid 68 and name HA )) 4.056 1.014 1.014 peak 120 weight 1.00000E+00 volume 1.18424E+05 ppm1 5.388 ppm2 1.121
OR { 120} ( resid 74 and name HD2#) (( resid 68 and name HA ))
ASSI { 71} ( resid 21 and name HG1#) ( resid 73 and name HB# ) 3.853 0.963 1.463 peak 71 weight 1.00000E+00 volume -8.10188E+03 ppm1 0.660 ppm2 1.810
OR { 71} ( resid 21 and name HG1#) ( resid 68 and name HG# )
ASSI { 19} (( resid 24 and name HA )) ( resid 12 and name HD1#) 4.355 1.089 1.089 peak 19 weight 1.00000E+00 volume 7.72074E+04 ppm1 5.786 ppm2 0.655
OR { 19} (( resid 24 and name HA )) ( resid 23 and name HB# )
ASSI { 16} ( resid 24 and name HD2#) ( resid 68 and name HB# ) 4.184 1.046 1.046 peak 16 weight 1.00000E+00 volume 7.97041E+03 ppm1 -0.088 ppm2 2.074
OR { 16} ( resid 24 and name HD2#) (( resid 67 and name HB2 ))
OR { 16} ( resid 24 and name HD2#) (( resid 48 and name HB2 ))
!Removed the 40 option!
ASSI { 1} ( resid 26 and name HD1#) (( resid 65 and name HA )) 4.790 1.197 1.197 peak 1 weight 1.00000E+00 volume 4.36497E+04 ppm1 0.040 ppm2 4.851
OR { 1} ( resid 26 and name HD1#) (( resid 26 and name HA ))
OR { 1} ( resid 26 and name HD1#) (( resid 60 and name HD2 ))
ASSI { 20} ( resid 29 and name HD1#) (( resid 28 and name HA )) 3.795 0.949 0.949 peak 20 weight 1.00000E+00 volume 5.70581E+03 ppm1 -0.096 ppm2 4.294
OR { 20} ( resid 29 and name HD1#) (( resid 29 and name HA ))
ASSI { 28} (( resid 29 and name HA )) ( resid 28 and name HB# ) 3.900 0.975 0.975 peak 28 weight 1.00000E+00 volume 3.46985E+04 ppm1 4.321 ppm2 1.106
OR { 28} (( resid 29 and name HA )) ( resid 30 and name HG# )
OR { 28} (( resid 29 and name HA )) (( resid 29 and name HG11))
ASSI { 150} ( resid 29 and name HD1#) (( resid 60 and name HA )) 4.311 1.078 1.078 peak 150 weight 1.00000E+00 volume 5.71716E+03 ppm1 2.953 ppm2 -0.029
OR { 150} ( resid 26 and name HD1#) (( resid 60 and name HA ))
ASSI { 142} (( resid 29 and name HG11)) (( resid 64 and name HA1 )) 4.185 1.046 1.046 peak 142 weight 1.00000E+00 volume 2.12433E+04 ppm1 4.261 ppm2 1.114
OR { 142} (( resid 64 and name HA1 )) (( resid 79 and name HG2 ))
OR { 142} (( resid 26 and name HB )) (( resid 64 and name HA1 ))
OR { 142} (( resid 64 and name HA1 )) ( resid 66 and name HD1#)
OR { 142} ( resid 39 and name HB# ) (( resid 64 and name HA1 ))
ASSI { 42} (( resid 32 and name HA )) (( resid 33 and name HA )) 3.883 0.971 0.971 peak 42 weight 1.00000E+00 volume 2.06779E+04 ppm1 4.765 ppm2 4.453
OR { 42} (( resid 35 and name HA2 )) (( resid 32 and name HA ))
ASSI { 179} (( resid 48 and name HB2 )) (( resid 49 and name HA )) 3.847 0.962 0.962 peak 179 weight 1.00000E+00 volume -1.62641E+05 ppm1 2.166 ppm2 4.399
OR { 179} (( resid 48 and name HB2 )) (( resid 39 and name HA ))
!REMOVED an option, 5.5 Bound!
ASSI { 176} ( resid 55 and name HG1#) (( resid 49 and name HA )) 3.408 0.852 2.092 peak 176 weight 1.00000E+00 volume -3.36398E+05 ppm1 4.414 ppm2 0.882
OR { 176} (( resid 49 and name HA )) ( resid 29 and name HG2#)
ASSI { 54} ( resid 55 and name HG1#) ( resid 51 and name HB# ) 2.665 0.666 0.666 peak 54 weight 1.00000E+00 volume -1.47223E+06 ppm1 0.839 ppm2 4.012
OR { 54} ( resid 55 and name HG1#) (( resid 53 and name HA ))
OR { 54} ( resid 55 and name HG1#) (( resid 59 and name HA ))
ASSI { 159} ( resid 55 and name HG1#) (( resid 56 and name HA )) 3.977 0.994 0.994 peak 159 weight 1.00000E+00 volume 2.55771E+04 ppm1 4.111 ppm2 0.893
OR { 159} (( resid 56 and name HA )) ( resid 57 and name HG1#)
ASSI { 44} (( resid 55 and name HA )) (( resid 59 and name HG2 )) 4.387 1.097 1.097 peak 44 weight 1.00000E+00 volume 7.39047E+04 ppm1 3.163 ppm2 1.589
OR { 44} ( resid 37 and name HB# ) (( resid 55 and name HA ))
!5.5 Bound!
ASSI { 53} (( resid 60 and name HD2 )) ( resid 55 and name HG1#) 2.671 0.668 2.829 peak 53 weight 1.00000E+00 volume -1.45178E+06 ppm1 0.831 ppm2 4.862
OR { 53} ( resid 55 and name HG1#) (( resid 37 and name HA ))
ASSI { 149} (( resid 60 and name HA )) ( resid 59 and name HB# ) 4.275 1.069 1.069 peak 149 weight 1.00000E+00 volume 8.63605E+04 ppm1 2.941 ppm2 2.055
OR { 149} (( resid 60 and name HA )) (( resid 74 and name HB2 ))
ASSI { 145} (( resid 63 and name HA1 )) (( resid 79 and name HG2 )) 4.347 1.087 1.087 peak 145 weight 1.00000E+00 volume 7.81527E+04 ppm1 4.360 ppm2 1.113
OR { 145} (( resid 26 and name HB )) (( resid 63 and name HA1 ))
ASSI { 130} (( resid 67 and name HA )) (( resid 68 and name HD2 )) 6.133 1.533 1.533 peak 130 weight 1.00000E+00 volume 9.90700E+03 ppm1 5.969 ppm2 2.989
OR { 130} (( resid 67 and name HA )) ( resid 76 and name HB# )
ASSI { 131} (( resid 67 and name HA )) (( resid 68 and name HG1 )) 4.474 1.119 1.119 peak 131 weight 1.00000E+00 volume 5.96630E+03 ppm1 5.964 ppm2 1.589
OR { 131} (( resid 67 and name HA )) ( resid 66 and name HB# )
OR { 131} (( resid 67 and name HA )) (( resid 24 and name HG ))
ASSI { 112} (( resid 71 and name HA )) (( resid 70 and name HA )) 3.060 0.765 1.265 peak 112 weight 1.00000E+00 volume 1.83191E+05 ppm1 4.630 ppm2 3.939
OR { 112} (( resid 72 and name HA2 )) (( resid 71 and name HA ))
ASSI { 115} (( resid 71 and name HA )) (( resid 70 and name HB2 )) 4.632 1.158 1.158 peak 115 weight 1.00000E+00 volume 2.83587E+04 ppm1 4.630 ppm2 1.824
OR { 115} ( resid 68 and name HG# ) (( resid 71 and name HA ))
ASSI { 209} (( resid 77 and name HB2 )) (( resid 78 and name HB2 )) 4.487 1.122 1.122 peak 209 weight 1.00000E+00 volume -6.46089E+04 ppm1 3.928 ppm2 2.580
OR { 209} (( resid 79 and name HB2 )) (( resid 65 and name HB2 ))
OR { 209} (( resid 79 and name HB2 )) (( resid 82 and name HB2 ))
ASSI { 217} (( resid 81 and name HA )) ( resid 83 and name HB# ) 4.486 1.122 1.122 peak 217 weight 1.00000E+00 volume 1.52137E+04 ppm1 4.057 ppm2 2.517
OR { 217} (( resid 81 and name HA )) ( resid 83 and name HG# )
OR { 217} (( resid 82 and name HB2 )) (( resid 81 and name HA ))
ASSI { 240} (( resid 85 and name HB2 )) (( resid 92 and name HB2 )) 3.748 0.937 0.937 peak 240 weight 1.00000E+00 volume -1.90116E+05 ppm1 3.961 ppm2 1.823
OR { 240} (( resid 92 and name HB2 )) (( resid 97 and name HB2 ))
ASSI { 236} ( resid 89 and name HB# ) (( resid 87 and name HB )) 2.864 0.716 0.716 peak 236 weight 1.00000E+00 volume 9.54863E+05 ppm1 1.262 ppm2 4.396
OR { 236} ( resid 89 and name HB# ) (( resid 90 and name HA ))
OR { 236} (( resid 11 and name HA )) ( resid 89 and name HB# )
OR { 236} ( resid 89 and name HB# ) (( resid 89 and name HA ))
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