NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
637046 |
6e3c   |
27435 | cing | 1-original | 4 | XPLOR/CNS | distance | NOE | ambi |
# Restraints file 4: unambig.tbl
!!!!!!!!!!!!!!!!!
!!CARBON 171206!!
!!!!Part Two!!!!!
!!!!!!!!!!!!!!!!!
!5.5 Bound!
ASSI { 96} (( resid 68 and name HN )) (( resid 24 and name HG )) 3.566 1.070 1.934 peak 96 weight 1.00000E+00 volume 3.78057E+03 ppm1 9.197 ppm2 1.496
ASSI { 711} ( resid 74 and name HD2#) (( resid 58 and name HD#)) 4.600 0.900 0.900 peak 697 weight 1.00000E+00 volume 2.21090E+04 ppm1 6.303 ppm2 1.451
ASSI { 697} ( resid 19 and name HG1#) (( resid 70 and name HE22)) 3.674 1.102 1.102 peak 697 weight 1.00000E+00 volume 2.21090E+04 ppm1 6.303 ppm2 1.451
ASSI { 360} (( resid 5 and name HN )) (( resid 4 and name HD2 )) 3.127 0.938 0.938 peak 360 weight 1.00000E+00 volume 2.55025E+05 ppm1 8.273 ppm2 3.686
ASSI { 359} (( resid 6 and name HN )) (( resid 5 and name HN )) 2.289 0.569 0.687 peak 359 weight 1.00000E+00 volume 1.65714E+06 ppm1 8.276 ppm2 7.883
ASSI { 358} (( resid 6 and name HN )) ( resid 6 and name HE# ) 4.002 1.201 1.201 peak 358 weight 1.00000E+00 volume 1.78529E+04 ppm1 7.903 ppm2 7.247
ASSI { 355} (( resid 7 and name HN )) (( resid 6 and name HB1 )) 3.066 0.920 0.920 peak 355 weight 1.00000E+00 volume 2.87054E+05 ppm1 8.004 ppm2 3.012
OR { 355} (( resid 7 and name HN )) (( resid 6 and name HB2 ))
ASSI { 356} (( resid 7 and name HN )) ( resid 6 and name HD# ) 4.001 1.200 1.200 peak 356 weight 1.00000E+00 volume 5.81304E+04 ppm1 8.009 ppm2 7.111
ASSI { 341} (( resid 10 and name HZ3 )) (( resid 10 and name HN )) 3.461 1.038 1.038 peak 341 weight 1.00000E+00 volume 1.38914E+05 ppm1 8.285 ppm2 7.211
ASSI { 343} (( resid 10 and name HZ2 )) (( resid 10 and name HN )) 4.070 1.221 1.221 peak 343 weight 1.00000E+00 volume 9.44595E+03 ppm1 8.289 ppm2 7.447
ASSI { 198} (( resid 12 and name HB2 )) (( resid 12 and name HN )) 2.913 0.874 0.874 peak 198 weight 1.00000E+00 volume 3.90790E+05 ppm1 7.910 ppm2 1.411
ASSI { 181} (( resid 15 and name HN )) (( resid 14 and name HN )) 3.156 0.947 0.947 peak 181 weight 1.00000E+00 volume 2.41604E+05 ppm1 8.358 ppm2 9.200
ASSI { 187} (( resid 15 and name HN )) (( resid 15 and name HB2 )) 3.177 0.953 0.953 peak 187 weight 1.00000E+00 volume 1.87670E+04 ppm1 8.354 ppm2 2.806
ASSI { 179} (( resid 17 and name HN )) (( resid 18 and name HA2 )) 3.668 1.100 1.100 peak 179 weight 1.00000E+00 volume 9.80001E+04 ppm1 7.873 ppm2 3.308
!5.5 bound
ASSI { 137} (( resid 18 and name HN )) ( resid 19 and name HG2#) 3.105 0.931 2.395 peak 137 weight 1.00000E+00 volume 2.66279E+05 ppm1 8.002 ppm2 0.878
ASSI { 135} (( resid 19 and name HA )) (( resid 19 and name HN )) 4.274 1.282 1.282 peak 135 weight 1.00000E+00 volume 3.91232E+04 ppm1 8.037 ppm2 4.577
ASSI { 136} ( resid 19 and name HG1#) (( resid 19 and name HN )) 3.240 0.972 0.972 peak 136 weight 1.00000E+00 volume 2.06263E+05 ppm1 8.032 ppm2 0.732
ASSI { 27} (( resid 20 and name HN )) (( resid 19 and name HA )) 2.524 0.757 0.757 peak 27 weight 1.00000E+00 volume 5.37077E+04 ppm1 8.432 ppm2 4.662
ASSI { 132} (( resid 20 and name HN )) (( resid 19 and name HN )) 3.833 1.150 1.150 peak 132 weight 1.00000E+00 volume 7.52577E+04 ppm1 8.432 ppm2 7.958
ASSI { 127} (( resid 20 and name HN )) (( resid 21 and name HN )) 3.319 0.996 0.996 peak 127 weight 1.00000E+00 volume 1.78618E+05 ppm1 8.925 ppm2 8.511
ASSI { 39} (( resid 21 and name HA )) (( resid 22 and name HN )) 2.696 0.809 0.809 peak 39 weight 1.00000E+00 volume 6.21679E+05 ppm1 8.017 ppm2 4.653
!1.8 Bound!
ASSI { 200} (( resid 22 and name HA )) (( resid 13 and name HN )) 4.928 3.128 1.072 peak 200 weight 1.00000E+00 volume -1.66561E+04 ppm1 9.516 ppm2 4.290
ASSI { 122} (( resid 23 and name HN )) (( resid 22 and name HA )) 2.467 0.740 0.740 peak 122 weight 1.00000E+00 volume 1.05771E+06 ppm1 8.651 ppm2 4.226
ASSI { 119} (( resid 24 and name HN )) (( resid 23 and name HN )) 3.190 0.957 0.957 peak 119 weight 1.00000E+00 volume 2.26524E+05 ppm1 8.654 ppm2 8.264
ASSI { 71} ( resid 24 and name HD1#) (( resid 24 and name HN )) 2.928 0.878 0.878 peak 71 weight 1.00000E+00 volume 2.37430E+04 ppm1 8.250 ppm2 -0.147
ASSI { 118} (( resid 24 and name HN )) (( resid 67 and name HA )) 3.571 1.071 1.071 peak 118 weight 1.00000E+00 volume 1.15043E+05 ppm1 8.250 ppm2 5.878
!5.5 Bound!
ASSI { 115} (( resid 27 and name HN )) (( resid 41 and name HN )) 3.054 0.916 2.446 peak 115 weight 1.00000E+00 volume 2.94290E+05 ppm1 9.015 ppm2 8.924
!5.5 Bound!
ASSI { 116} (( resid 27 and name HN )) ( resid 41 and name HD# ) 3.264 0.979 2.236 peak 116 weight 1.00000E+00 volume 1.97399E+05 ppm1 9.013 ppm2 7.099
ASSI { 104} ( resid 29 and name HD1#) (( resid 29 and name HN )) 3.326 0.998 0.998 peak 104 weight 1.00000E+00 volume 1.76357E+05 ppm1 8.364 ppm2 -0.139
ASSI { 108} (( resid 29 and name HN )) (( resid 29 and name HA )) 3.203 0.961 0.961 peak 108 weight 1.00000E+00 volume 1.88740E+04 ppm1 8.378 ppm2 4.383
ASSI { 105} (( resid 30 and name HN )) (( resid 39 and name HA )) 3.876 1.163 1.163 peak 105 weight 1.00000E+00 volume 7.03312E+04 ppm1 8.267 ppm2 4.505
ASSI { 97} (( resid 31 and name HN )) (( resid 30 and name HN )) 3.091 0.927 0.927 peak 97 weight 1.00000E+00 volume 2.73499E+05 ppm1 8.284 ppm2 8.928
ASSI { 94} (( resid 32 and name HN )) (( resid 31 and name HN )) 3.527 1.058 1.058 peak 94 weight 1.00000E+00 volume 1.51586E+04 ppm1 8.676 ppm2 8.946
ASSI { 95} (( resid 32 and name HN )) (( resid 33 and name HN )) 3.181 0.954 0.954 peak 95 weight 1.00000E+00 volume 2.30249E+05 ppm1 8.676 ppm2 8.817
ASSI { 145} (( resid 33 and name HN )) (( resid 33 and name HD21)) 3.216 0.965 0.965 peak 145 weight 1.00000E+00 volume 1.75158E+04 ppm1 8.818 ppm2 7.600
ASSI { 149} (( resid 33 and name HN )) (( resid 33 and name HD22)) 3.155 0.947 0.947 peak 149 weight 1.00000E+00 volume 2.41850E+05 ppm1 8.817 ppm2 6.892
ASSI { 153} (( resid 33 and name HN )) (( resid 33 and name HA )) 3.181 0.954 0.954 peak 153 weight 1.00000E+00 volume 1.53356E+04 ppm1 8.810 ppm2 4.544
ASSI { 142} (( resid 34 and name HN )) (( resid 33 and name HD21)) 3.218 0.965 0.965 peak 142 weight 1.00000E+00 volume 2.14842E+05 ppm1 7.802 ppm2 7.590
!5.5 Bound!
ASSI { 146} (( resid 35 and name HN )) (( resid 33 and name HN )) 3.126 0.938 2.374 peak 146 weight 1.00000E+00 volume 1.82949E+04 ppm1 8.806 ppm2 7.898
ASSI { 83} (( resid 36 and name HN )) (( resid 35 and name HN )) 3.297 0.989 0.989 peak 83 weight 1.00000E+00 volume 7.99709E+03 ppm1 8.611 ppm2 7.894
ASSI { 87} (( resid 36 and name HN )) (( resid 36 and name HB2 )) 3.152 0.946 0.946 peak 87 weight 1.00000E+00 volume 2.43443E+05 ppm1 8.602 ppm2 4.139
!5.5 Bound!
ASSI { 70} (( resid 38 and name HN )) (( resid 32 and name HN )) 3.056 0.917 2.444 peak 70 weight 1.00000E+00 volume 2.79234E+04 ppm1 8.249 ppm2 8.649
!1.8 Bound!
ASSI { 160} (( resid 38 and name HA )) (( resid 50 and name HN )) 5.788 3.988 0.212 peak 160 weight 1.00000E+00 volume 9.44065E+03 ppm1 8.166 ppm2 5.166
!5.5 BOUND!
ASSI { 62} (( resid 39 and name HN )) ( resid 29 and name HG2#) 2.661 0.798 2.839 peak 62 weight 1.00000E+00 volume 6.71338E+05 ppm1 8.913 ppm2 0.958
ASSI { 59} (( resid 39 and name HN )) (( resid 48 and name HN )) 2.693 0.808 0.808 peak 59 weight 1.00000E+00 volume 2.92161E+04 ppm1 8.743 ppm2 8.909
!5.5 Bound!
ASSI { 112} (( resid 40 and name HN )) (( resid 28 and name HN )) 3.045 0.913 2.455 peak 112 weight 1.00000E+00 volume 2.99495E+05 ppm1 7.560 ppm2 8.280
ASSI { 68} (( resid 40 and name HN )) (( resid 40 and name HB1 )) 3.436 1.031 1.031 peak 68 weight 1.00000E+00 volume 1.44965E+05 ppm1 8.383 ppm2 1.847
OR { 68} (( resid 40 and name HN )) (( resid 40 and name HB2 ))
ASSI { 177} (( resid 41 and name HN )) (( resid 40 and name HA )) 3.385 1.016 1.016 peak 177 weight 1.00000E+00 volume 1.58476E+05 ppm1 8.933 ppm2 4.910
ASSI { 173} ( resid 41 and name HD# ) (( resid 42 and name HN )) 3.022 0.906 0.906 peak 173 weight 1.00000E+00 volume 2.08118E+04 ppm1 9.044 ppm2 7.101
ASSI { 164} (( resid 48 and name HN )) (( resid 40 and name HA )) 3.563 1.069 1.069 peak 164 weight 1.00000E+00 volume 1.20736E+04 ppm1 8.742 ppm2 4.864
ASSI { 163} (( resid 48 and name HN )) (( resid 47 and name HN )) 3.848 1.154 1.154 peak 163 weight 1.00000E+00 volume 1.37118E+04 ppm1 8.747 ppm2 8.353
ASSI { 167} (( resid 48 and name HN )) (( resid 48 and name HB2 )) 2.816 0.845 0.845 peak 167 weight 1.00000E+00 volume 4.78510E+05 ppm1 8.742 ppm2 2.470
ASSI { 161} (( resid 50 and name HN )) (( resid 37 and name HA )) 5.590 1.677 0.410 peak 161 weight 1.00000E+00 volume 7.81832E+03 ppm1 8.164 ppm2 4.916
ASSI { 246} (( resid 52 and name HN )) (( resid 52 and name HA )) 3.314 0.994 0.994 peak 246 weight 1.00000E+00 volume 1.74204E+04 ppm1 8.957 ppm2 4.650
ASSI { 234} (( resid 54 and name HN )) (( resid 52 and name HN )) 3.224 0.967 0.967 peak 234 weight 1.00000E+00 volume 1.68025E+04 ppm1 8.957 ppm2 7.656
ASSI { 239} (( resid 54 and name HN )) (( resid 52 and name HA )) 3.014 0.904 0.904 peak 239 weight 1.00000E+00 volume 3.18473E+05 ppm1 7.643 ppm2 4.654
ASSI { 219} (( resid 54 and name HN )) (( resid 53 and name HN )) 2.477 0.743 0.743 peak 219 weight 1.00000E+00 volume 1.03413E+06 ppm1 7.639 ppm2 8.251
ASSI { 240} (( resid 54 and name HN )) (( resid 53 and name HG2 )) 3.588 1.076 1.076 peak 240 weight 1.00000E+00 volume 1.11884E+05 ppm1 7.645 ppm2 2.395
ASSI { 218} (( resid 54 and name HN )) (( resid 55 and name HN )) 2.413 0.693 0.724 peak 218 weight 1.00000E+00 volume 1.20923E+06 ppm1 7.639 ppm2 8.395
!5.5 Bound!
ASSI { 220} (( resid 54 and name HN )) (( resid 56 and name HN )) 2.888 0.867 2.612 peak 220 weight 1.00000E+00 volume 4.10855E+05 ppm1 7.641 ppm2 7.723
!Adjusted Ambig -> Unambig, 5.5 Bound!
ASSI { 188} ( resid 39 and name HB# ) (( resid 47 and name HA )) 2.557 0.639 2.943 peak 188 weight 1.00000E+00 volume -1.88606E+06 ppm1 4.637 ppm2 1.203
ASSI { 237} (( resid 55 and name HN )) ( resid 54 and name HG2#) 3.048 0.915 0.915 peak 237 weight 1.00000E+00 volume 2.20367E+04 ppm1 8.389 ppm2 0.942
ASSI { 211} (( resid 56 and name HN )) (( resid 55 and name HN )) 2.403 0.683 0.721 peak 211 weight 1.00000E+00 volume 1.24056E+06 ppm1 7.741 ppm2 8.396
ASSI { 214} (( resid 56 and name HN )) (( resid 55 and name HN )) 2.469 0.741 0.741 peak 214 weight 1.00000E+00 volume 6.19896E+04 ppm1 8.398 ppm2 7.738
ASSI { 247} (( resid 56 and name HN )) (( resid 59 and name HN )) 3.598 1.079 1.079 peak 247 weight 1.00000E+00 volume 1.35051E+04 ppm1 8.169 ppm2 7.695
ASSI { 225} (( resid 57 and name HN )) (( resid 54 and name HA )) 3.480 1.044 1.044 peak 225 weight 1.00000E+00 volume 8.67608E+03 ppm1 7.628 ppm2 3.644
ASSI { 223} (( resid 57 and name HN )) (( resid 55 and name HN )) 3.193 0.958 0.958 peak 223 weight 1.00000E+00 volume 1.39303E+04 ppm1 7.631 ppm2 8.392
ASSI { 235} (( resid 36 and name HN )) (( resid 52 and name HN )) 3.111 0.933 1.433 peak 235 weight 1.00000E+00 volume 1.53070E+04 ppm1 8.963 ppm2 8.650
ASSI { 476} (( resid 36 and name HA )) (( resid 55 and name HN )) 3.711 1.113 1.613 peak 476 weight 1.00000E+00 volume 3.93649E+03 ppm1 8.406 ppm2 5.525
ASSI { 480} (( resid 51 and name HB1 )) (( resid 53 and name HN )) 3.502 1.051 1.051 peak 480 weight 1.00000E+00 volume 2.94452E+04 ppm1 8.250 ppm2 3.894
ASSI { 459} ( resid 57 and name HG2#) (( resid 58 and name HN )) 3.259 0.978 0.978 peak 459 weight 1.00000E+00 volume 2.86873E+03 ppm1 8.218 ppm2 0.904
ASSI { 470} (( resid 56 and name HN )) (( resid 55 and name HB )) 3.187 0.956 0.956 peak 470 weight 1.00000E+00 volume 5.18754E+03 ppm1 7.723 ppm2 2.102
ASSI { 703} (( resid 48 and name HE22)) (( resid 46 and name HA )) 3.365 1.009 1.009 peak 703 weight 1.00000E+00 volume 2.77095E+03 ppm1 6.881 ppm2 4.374
ASSI { 704} (( resid 46 and name HA )) (( resid 48 and name HE21)) 3.334 1.000 1.000 peak 704 weight 1.00000E+00 volume 3.95457E+04 ppm1 6.974 ppm2 4.320
ASSI { 448} (( resid 51 and name HB1 )) (( resid 54 and name HN )) 3.312 0.994 0.994 peak 448 weight 1.00000E+00 volume 3.18222E+03 ppm1 7.633 ppm2 3.896
ASSI { 207} (( resid 58 and name HN )) (( resid 56 and name HN )) 3.145 0.943 0.943 peak 207 weight 1.00000E+00 volume 2.50699E+04 ppm1 8.214 ppm2 7.757
ASSI { 206} (( resid 58 and name HN )) (( resid 57 and name HN )) 2.439 0.719 0.732 peak 206 weight 1.00000E+00 volume 7.13769E+04 ppm1 8.218 ppm2 7.635
ASSI { 209} (( resid 58 and name HN )) (( resid 57 and name HN )) 2.330 0.610 0.699 peak 209 weight 1.00000E+00 volume 1.48946E+06 ppm1 7.629 ppm2 8.208
ASSI { 217} (( resid 58 and name HN )) (( resid 57 and name HA )) 3.299 0.990 0.990 peak 217 weight 1.00000E+00 volume 1.36441E+04 ppm1 8.217 ppm2 3.811
ASSI { 226} (( resid 58 and name HB2 )) (( resid 57 and name HN )) 3.445 1.034 1.034 peak 226 weight 1.00000E+00 volume 1.63268E+04 ppm1 7.627 ppm2 2.775
ASSI { 208} (( resid 58 and name HN )) ( resid 58 and name HD# ) 2.877 0.863 0.863 peak 208 weight 1.00000E+00 volume 3.28962E+04 ppm1 8.214 ppm2 7.223
ASSI { 248} ( resid 58 and name HD# ) (( resid 59 and name HN )) 3.428 1.028 1.528 peak 248 weight 1.00000E+00 volume 1.31357E+04 ppm1 8.168 ppm2 7.251
ASSI { 252} (( resid 59 and name HN )) (( resid 55 and name HA )) 3.233 0.970 0.970 peak 252 weight 1.00000E+00 volume 1.73859E+04 ppm1 8.175 ppm2 3.145
ASSI { 253} (( resid 59 and name HN )) ( resid 56 and name HB# ) 3.813 1.144 1.144 peak 253 weight 1.00000E+00 volume 7.76048E+04 ppm1 8.183 ppm2 1.528
ASSI { 249} (( resid 59 and name HN )) (( resid 58 and name HA )) 3.629 1.089 1.089 peak 249 weight 1.00000E+00 volume 1.09887E+04 ppm1 8.179 ppm2 4.579
ASSI { 255} (( resid 59 and name HN )) (( resid 59 and name HD2 )) 3.730 1.119 1.119 peak 255 weight 1.00000E+00 volume 8.85711E+04 ppm1 8.179 ppm2 1.208
ASSI { 256} (( resid 59 and name HN )) (( resid 59 and name HG2 )) 3.413 1.024 1.024 peak 256 weight 1.00000E+00 volume 1.51086E+05 ppm1 8.180 ppm2 1.632
ASSI { 259} (( resid 61 and name HN )) (( resid 60 and name HD2 )) 3.166 0.950 0.950 peak 259 weight 1.00000E+00 volume 2.16162E+04 ppm1 7.272 ppm2 4.677
!5.5 Bound!
ASSI { 51} (( resid 63 and name HN )) (( resid 27 and name HN )) 3.273 0.982 2.227 peak 51 weight 1.00000E+00 volume 1.94136E+05 ppm1 8.941 ppm2 9.076
ASSI { 54} (( resid 63 and name HN )) (( resid 62 and name HB )) 3.412 1.024 1.024 peak 54 weight 1.00000E+00 volume 1.51242E+05 ppm1 8.934 ppm2 2.068
ASSI { 263} (( resid 63 and name HN )) (( resid 62 and name HN )) 3.145 0.943 0.943 peak 263 weight 1.00000E+00 volume 2.46680E+05 ppm1 8.443 ppm2 8.927
ASSI { 53} (( resid 64 and name HN )) (( resid 63 and name HN )) 2.463 0.739 0.739 peak 53 weight 1.00000E+00 volume 1.06778E+06 ppm1 8.938 ppm2 7.895
ASSI { 45} (( resid 64 and name HN )) (( resid 65 and name HN )) 3.201 0.960 0.960 peak 45 weight 1.00000E+00 volume 2.21785E+05 ppm1 8.422 ppm2 7.887
ASSI { 75} ( resid 67 and name HD# ) (( resid 24 and name HN )) 3.648 1.094 1.594 peak 75 weight 1.00000E+00 volume 1.30363E+04 ppm1 8.245 ppm2 6.563
ASSI { 37} (( resid 68 and name HN )) (( resid 21 and name HA )) 3.233 0.970 0.970 peak 37 weight 1.00000E+00 volume 1.80739E+04 ppm1 9.201 ppm2 4.662
!5.5 Bound!
ASSI { 36} (( resid 68 and name HN )) (( resid 24 and name HN )) 2.741 0.822 2.759 peak 36 weight 1.00000E+00 volume 2.94596E+04 ppm1 9.199 ppm2 8.253
!5.5 Bound!
ASSI { 69} (( resid 68 and name HN )) (( resid 24 and name HN )) 2.627 0.788 2.873 peak 69 weight 1.00000E+00 volume 7.26451E+05 ppm1 8.246 ppm2 9.199
ASSI { 40} (( resid 68 and name HN )) (( resid 67 and name HN )) 3.529 1.059 1.059 peak 40 weight 1.00000E+00 volume 1.23465E+05 ppm1 8.944 ppm2 9.175
!5.5 Bound!
ASSI { 123} (( resid 69 and name HA )) (( resid 22 and name HN )) 3.497 1.049 2.003 peak 123 weight 1.00000E+00 volume 1.30578E+05 ppm1 8.017 ppm2 4.871
ASSI { 23} (( resid 69 and name HN )) (( resid 70 and name HN )) 3.358 1.008 1.008 peak 23 weight 1.00000E+00 volume 1.52172E+04 ppm1 9.478 ppm2 8.764
ASSI { 24} (( resid 69 and name HA )) (( resid 70 and name HN )) 3.101 0.930 0.930 peak 24 weight 1.00000E+00 volume 2.68092E+05 ppm1 9.484 ppm2 4.824
ASSI { 25} (( resid 70 and name HN )) (( resid 70 and name HA )) 3.090 0.927 0.927 peak 25 weight 1.00000E+00 volume 1.60236E+04 ppm1 9.486 ppm2 4.029
ASSI { 32} (( resid 70 and name HB2 )) (( resid 70 and name HN )) 2.751 0.825 0.825 peak 32 weight 1.00000E+00 volume 5.50579E+05 ppm1 9.483 ppm2 1.837
ASSI { 33} (( resid 70 and name HB1 )) (( resid 70 and name HN )) 3.231 0.969 0.969 peak 33 weight 1.00000E+00 volume 2.09914E+05 ppm1 9.484 ppm2 1.665
ASSI { 22} (( resid 71 and name HN )) (( resid 70 and name HN )) 2.895 0.869 0.869 peak 22 weight 1.00000E+00 volume 4.05108E+05 ppm1 9.486 ppm2 7.602
ASSI { 19} ( resid 71 and name HD# ) (( resid 71 and name HN )) 2.935 0.881 0.881 peak 19 weight 1.00000E+00 volume 2.97884E+04 ppm1 7.607 ppm2 7.158
ASSI { 14} (( resid 72 and name HN )) ( resid 71 and name HD# ) 3.309 0.993 0.993 peak 14 weight 1.00000E+00 volume 1.81880E+05 ppm1 7.918 ppm2 7.141
ASSI { 15} (( resid 72 and name HN )) (( resid 71 and name HB2 )) 3.414 1.024 1.024 peak 15 weight 1.00000E+00 volume 1.42157E+04 ppm1 7.916 ppm2 2.647
OR { 15} (( resid 72 and name HN )) (( resid 71 and name HB1 ))
!5.5 Bound!
ASSI { 10} (( resid 73 and name HN )) (( resid 69 and name HN )) 2.966 0.890 2.534 peak 10 weight 1.00000E+00 volume 2.37280E+04 ppm1 7.405 ppm2 8.757
ASSI { 9} (( resid 74 and name HN )) (( resid 73 and name HN )) 3.449 1.035 1.035 peak 9 weight 1.00000E+00 volume 1.60253E+04 ppm1 7.408 ppm2 8.358
ASSI { 11} (( resid 74 and name HN )) (( resid 73 and name HN )) 3.449 1.035 1.035 peak 11 weight 1.00000E+00 volume 1.41818E+05 ppm1 7.408 ppm2 8.347
ASSI { 292} (( resid 78 and name HN )) (( resid 77 and name HA )) 2.554 0.766 0.766 peak 292 weight 1.00000E+00 volume 8.59898E+05 ppm1 8.446 ppm2 4.197
ASSI { 283} (( resid 78 and name HN )) (( resid 79 and name HN )) 3.637 1.091 1.091 peak 283 weight 1.00000E+00 volume 1.03086E+05 ppm1 8.980 ppm2 8.441
ASSI { 288} (( resid 78 and name HN )) (( resid 79 and name HN )) 3.823 1.147 1.147 peak 288 weight 1.00000E+00 volume 1.13326E+04 ppm1 8.448 ppm2 8.936
ASSI { 274} (( resid 81 and name HN )) (( resid 80 and name HA )) 3.268 0.980 0.980 peak 274 weight 1.00000E+00 volume 1.12136E+04 ppm1 7.479 ppm2 3.949
ASSI { 276} (( resid 81 and name HN )) (( resid 82 and name HA )) 4.357 1.307 1.307 peak 276 weight 1.00000E+00 volume 1.25966E+04 ppm1 7.485 ppm2 4.859
ASSI { 268} (( resid 83 and name HN )) (( resid 82 and name HN )) 2.496 0.749 0.749 peak 268 weight 1.00000E+00 volume 9.86589E+05 ppm1 8.105 ppm2 8.934
!5.5 Peak!
ASSI { 294} (( resid 83 and name HN )) (( resid 85 and name HN )) 3.072 0.922 2.428 peak 294 weight 1.00000E+00 volume 2.28908E+04 ppm1 7.138 ppm2 8.101
ASSI { 270} (( resid 84 and name HN )) (( resid 82 and name HN )) 3.449 1.035 1.035 peak 270 weight 1.00000E+00 volume 1.41648E+05 ppm1 8.924 ppm2 7.232
ASSI { 267} (( resid 84 and name HN )) (( resid 83 and name HN )) 2.476 0.743 0.743 peak 267 weight 1.00000E+00 volume 1.03649E+06 ppm1 8.106 ppm2 7.237
ASSI { 293} (( resid 84 and name HN )) (( resid 85 and name HN )) 2.361 0.641 0.708 peak 293 weight 1.00000E+00 volume 1.37748E+06 ppm1 7.142 ppm2 7.233
ASSI { 264} (( resid 84 and name HN )) (( resid 86 and name HN )) 3.033 0.910 0.910 peak 264 weight 1.00000E+00 volume 3.06362E+05 ppm1 7.242 ppm2 7.827
ASSI { 298} (( resid 84 and name HN )) (( resid 86 and name HN )) 2.780 0.834 0.834 peak 298 weight 1.00000E+00 volume 3.01642E+04 ppm1 7.841 ppm2 7.240
!5.5 Bound!
ASSI { 329} (( resid 85 and name HN )) (( resid 81 and name HA )) 3.392 1.018 2.108 peak 329 weight 1.00000E+00 volume 1.56655E+05 ppm1 7.152 ppm2 4.069
ASSI { 296} (( resid 85 and name HD22)) (( resid 85 and name HN )) 2.907 0.872 0.872 peak 296 weight 1.00000E+00 volume 2.75322E+04 ppm1 7.137 ppm2 6.890
ASSI { 324} (( resid 86 and name HN )) ( resid 84 and name HB# ) 3.308 0.992 1.492 peak 324 weight 1.00000E+00 volume 1.82038E+05 ppm1 7.823 ppm2 1.350
ASSI { 297} ( resid 86 and name HE# ) (( resid 85 and name HN )) 3.228 0.968 0.968 peak 297 weight 1.00000E+00 volume 1.82096E+04 ppm1 7.142 ppm2 5.936
ASSI { 319} (( resid 87 and name HN )) (( resid 86 and name HB2 )) 4.170 1.251 1.251 peak 319 weight 1.00000E+00 volume 9.13262E+03 ppm1 8.596 ppm2 3.134
ASSI { 302} (( resid 87 and name HN )) (( resid 87 and name HA )) 3.073 0.922 0.922 peak 302 weight 1.00000E+00 volume 2.83487E+05 ppm1 8.596 ppm2 4.664
ASSI { 301} (( resid 88 and name HN )) (( resid 89 and name HN )) 3.545 1.064 1.064 peak 301 weight 1.00000E+00 volume 1.20129E+05 ppm1 8.944 ppm2 8.275
ASSI { 312} (( resid 88 and name HN )) ( resid 89 and name HB# ) 3.729 1.119 1.119 peak 312 weight 1.00000E+00 volume 8.87738E+04 ppm1 8.942 ppm2 1.302
ASSI { 331} (( resid 88 and name HN )) (( resid 89 and name HN )) 3.678 1.103 1.103 peak 331 weight 1.00000E+00 volume 9.64227E+04 ppm1 8.290 ppm2 8.946
ASSI { 334} (( resid 89 and name HN )) (( resid 88 and name HB2 )) 2.906 0.872 0.872 peak 334 weight 1.00000E+00 volume 3.95843E+05 ppm1 8.296 ppm2 3.826
ASSI { 427} (( resid 92 and name HA )) (( resid 92 and name HN )) 3.010 0.903 0.903 peak 427 weight 1.00000E+00 volume 3.21085E+05 ppm1 8.148 ppm2 4.407
ASSI { 424} (( resid 93 and name HN )) (( resid 92 and name HB2 )) 3.066 0.920 0.920 peak 424 weight 1.00000E+00 volume 2.87041E+05 ppm1 8.051 ppm2 3.820
ASSI { 422} (( resid 93 and name HN )) (( resid 93 and name HA )) 3.220 0.966 0.966 peak 422 weight 1.00000E+00 volume 2.13659E+04 ppm1 8.050 ppm2 4.098
ASSI { 419} ( resid 93 and name HG1#) (( resid 94 and name HN )) 3.316 0.995 0.995 peak 419 weight 1.00000E+00 volume 1.74097E+04 ppm1 8.221 ppm2 0.859
ASSI { 420} (( resid 94 and name HN )) (( resid 92 and name HA )) 3.585 1.075 1.075 peak 420 weight 1.00000E+00 volume 1.12476E+05 ppm1 8.223 ppm2 4.527
ASSI { 418} (( resid 95 and name HN )) ( resid 93 and name HG1#) 3.555 1.066 1.066 peak 418 weight 1.00000E+00 volume 1.18682E+04 ppm1 8.195 ppm2 0.886
ASSI { 416} (( resid 98 and name HN )) (( resid 98 and name HA )) 3.096 0.929 0.929 peak 416 weight 1.00000E+00 volume 2.71134E+05 ppm1 7.936 ppm2 4.264
ASSI { 415} (( resid 100 and name HN )) (( resid 100 and name HA )) 3.338 1.002 1.002 peak 415 weight 1.00000E+00 volume 1.72353E+05 ppm1 8.229 ppm2 4.544
ASSI { 413} (( resid 105 and name HN )) ( resid 104 and name HG2#) 4.380 1.314 1.314 peak 413 weight 1.00000E+00 volume 3.37854E+04 ppm1 8.090 ppm2 1.230
ASSI { 411} (( resid 106 and name HN )) (( resid 106 and name HA )) 3.512 1.054 1.054 peak 411 weight 1.00000E+00 volume 1.40973E+04 ppm1 8.153 ppm2 4.351
ASSI { 412} (( resid 106 and name HN )) ( resid 107 and name HG2#) 3.315 0.995 0.995 peak 412 weight 1.00000E+00 volume 1.43440E+04 ppm1 8.148 ppm2 0.910
ASSI { 410} (( resid 108 and name HN )) (( resid 103 and name HA )) 3.588 1.077 1.077 peak 410 weight 1.00000E+00 volume 1.55452E+04 ppm1 8.141 ppm2 4.498
ASSI { 409} (( resid 108 and name HN )) (( resid 108 and name HA )) 3.550 1.065 1.065 peak 409 weight 1.00000E+00 volume 1.69785E+04 ppm1 8.145 ppm2 4.206
ASSI { 405} (( resid 109 and name HN )) (( resid 107 and name HB )) 3.348 1.005 1.005 peak 405 weight 1.00000E+00 volume 1.69300E+05 ppm1 8.167 ppm2 4.141
ASSI { 402} ( resid 110 and name HD2#) (( resid 111 and name HN )) 3.458 1.037 1.037 peak 402 weight 1.00000E+00 volume 1.69864E+04 ppm1 8.026 ppm2 0.910
ASSI { 403} (( resid 111 and name HN )) (( resid 110 and name HB2 )) 3.208 0.962 0.962 peak 403 weight 1.00000E+00 volume 2.18996E+05 ppm1 8.029 ppm2 1.602
ASSI { 404} (( resid 111 and name HN )) (( resid 111 and name HA )) 3.289 0.987 0.987 peak 404 weight 1.00000E+00 volume 1.88366E+05 ppm1 8.019 ppm2 4.329
ASSI { 400} (( resid 114 and name HN )) ( resid 110 and name HD1#) 3.162 0.949 0.949 peak 400 weight 1.00000E+00 volume 1.46618E+04 ppm1 8.104 ppm2 0.886
OR { 400} (( resid 114 and name HN )) ( resid 110 and name HD2#)
ASSI { 399} (( resid 114 and name HA )) (( resid 114 and name HN )) 3.557 1.067 1.067 peak 399 weight 1.00000E+00 volume 1.43464E+04 ppm1 8.109 ppm2 4.219
ASSI { 396} (( resid 114 and name HB )) (( resid 117 and name HN )) 3.278 0.983 0.983 peak 396 weight 1.00000E+00 volume 1.15130E+04 ppm1 8.556 ppm2 2.006
ASSI { 397} (( resid 116 and name HN )) (( resid 114 and name HA )) 3.403 1.021 1.021 peak 397 weight 1.00000E+00 volume 1.47967E+04 ppm1 8.319 ppm2 4.178
ASSI { 398} (( resid 116 and name HN )) (( resid 115 and name HA )) 3.781 1.134 1.134 peak 398 weight 1.00000E+00 volume 1.51879E+04 ppm1 8.316 ppm2 4.427
ASSI { 393} (( resid 117 and name HN )) ( resid 114 and name HG1#) 2.653 0.796 0.796 peak 393 weight 1.00000E+00 volume 6.84714E+05 ppm1 8.557 ppm2 0.990
OR { 393} (( resid 117 and name HN )) ( resid 114 and name HG2#)
ASSI { 395} (( resid 117 and name HN )) (( resid 116 and name HA2 )) 3.250 0.975 0.975 peak 395 weight 1.00000E+00 volume 1.10938E+04 ppm1 8.556 ppm2 4.037
OR { 395} (( resid 117 and name HN )) (( resid 116 and name HA1 ))
ASSI { 392} (( resid 117 and name HB1 )) (( resid 117 and name HN )) 2.580 0.774 0.774 peak 392 weight 1.00000E+00 volume 4.46445E+04 ppm1 8.556 ppm2 3.776
ASSI { 391} (( resid 118 and name HN )) ( resid 113 and name HB# ) 3.832 1.150 1.150 peak 391 weight 1.00000E+00 volume 1.36963E+04 ppm1 8.303 ppm2 1.441
ASSI { 384} (( resid 118 and name HN )) (( resid 114 and name HB )) 3.555 1.066 1.066 peak 384 weight 1.00000E+00 volume 1.60545E+04 ppm1 8.303 ppm2 2.077
ASSI { 388} (( resid 118 and name HN )) (( resid 117 and name HB2 )) 4.927 1.478 1.073 peak 388 weight 1.00000E+00 volume 1.44317E+04 ppm1 8.305 ppm2 3.853
ASSI { 389} (( resid 118 and name HN )) (( resid 118 and name HA )) 2.518 0.755 0.755 peak 389 weight 1.00000E+00 volume 4.16013E+04 ppm1 8.303 ppm2 4.409
ASSI { 382} (( resid 119 and name HN )) (( resid 119 and name HB2 )) 3.514 1.054 1.054 peak 382 weight 1.00000E+00 volume 1.82332E+04 ppm1 8.078 ppm2 3.813
ASSI { 380} (( resid 121 and name HN )) (( resid 120 and name HA )) 3.222 0.967 0.967 peak 380 weight 1.00000E+00 volume 2.13291E+05 ppm1 8.216 ppm2 4.637
ASSI { 379} (( resid 121 and name HN )) (( resid 121 and name HA )) 3.075 0.922 0.922 peak 379 weight 1.00000E+00 volume 2.82326E+05 ppm1 8.218 ppm2 4.609
ASSI { 381} (( resid 121 and name HN )) (( resid 122 and name HA2 )) 3.285 0.986 0.986 peak 381 weight 1.00000E+00 volume 1.42902E+04 ppm1 8.136 ppm2 3.812
OR { 381} (( resid 121 and name HN )) (( resid 122 and name HA1 ))
ASSI { 378} (( resid 124 and name HN )) (( resid 124 and name HA )) 2.917 0.875 0.875 peak 378 weight 1.00000E+00 volume 2.02579E+04 ppm1 8.177 ppm2 4.252
ASSI { 374} (( resid 128 and name HN )) ( resid 126 and name HG1#) 3.210 0.963 0.963 peak 374 weight 1.00000E+00 volume 1.30234E+04 ppm1 8.119 ppm2 1.009
ASSI { 162} (( resid 131 and name HN )) (( resid 131 and name HB )) 2.912 0.874 0.874 peak 162 weight 1.00000E+00 volume 3.82898E+04 ppm1 8.164 ppm2 3.900
ASSI { 373} (( resid 131 and name HN )) ( resid 131 and name HG2#) 3.340 1.002 1.002 peak 373 weight 1.00000E+00 volume 1.71755E+05 ppm1 8.196 ppm2 1.149
ASSI { 369} (( resid 132 and name HN )) (( resid 131 and name HB )) 3.355 1.006 1.006 peak 369 weight 1.00000E+00 volume 1.67342E+05 ppm1 8.318 ppm2 4.397
ASSI { 368} (( resid 133 and name HA2 )) (( resid 132 and name HN )) 2.897 0.869 0.869 peak 368 weight 1.00000E+00 volume 4.03388E+05 ppm1 8.315 ppm2 4.669
ASSI { 365} (( resid 134 and name HN )) (( resid 133 and name HA2 )) 2.892 0.868 0.868 peak 365 weight 1.00000E+00 volume 4.08099E+05 ppm1 7.876 ppm2 4.646
ASSI { 363} (( resid 134 and name HN )) (( resid 134 and name HB2 )) 2.156 0.436 0.647 peak 363 weight 1.00000E+00 volume 2.37835E+06 ppm1 7.874 ppm2 3.812
ASSI { 364} (( resid 134 and name HN )) (( resid 134 and name HB1 )) 2.376 0.656 0.713 peak 364 weight 1.00000E+00 volume 1.32466E+06 ppm1 7.874 ppm2 3.879
ASSI { 554} (( resid 2 and name HA )) (( resid 2 and name HN )) 2.738 0.821 0.821 peak 554 weight 1.00000E+00 volume 1.07146E+04 ppm1 8.300 ppm2 4.268
ASSI { 558} ( resid 2 and name HB# ) (( resid 2 and name HN )) 2.356 0.636 0.707 peak 558 weight 1.00000E+00 volume 3.17352E+05 ppm1 8.303 ppm2 1.324
ASSI { 677} ( resid 2 and name HB# ) (( resid 3 and name HD21)) 3.368 1.011 1.011 peak 677 weight 1.00000E+00 volume 3.71987E+04 ppm1 7.557 ppm2 1.414
ASSI { 550} (( resid 3 and name HN )) (( resid 2 and name HA )) 2.253 0.533 1.076 peak 550 weight 1.00000E+00 volume 2.98464E+04 ppm1 8.293 ppm2 4.255
ASSI { 553} (( resid 3 and name HN )) ( resid 2 and name HB# ) 2.918 0.875 0.875 peak 553 weight 1.00000E+00 volume 9.43984E+03 ppm1 8.293 ppm2 1.320
ASSI { 549} (( resid 3 and name HN )) (( resid 3 and name HA )) 3.186 0.956 0.956 peak 549 weight 1.00000E+00 volume 6.55331E+03 ppm1 8.290 ppm2 4.914
ASSI { 551} (( resid 3 and name HN )) (( resid 3 and name HB2 )) 2.717 0.815 0.815 peak 551 weight 1.00000E+00 volume 1.08062E+04 ppm1 8.290 ppm2 2.784
ASSI { 552} (( resid 3 and name HN )) (( resid 3 and name HB1 )) 2.727 0.818 0.818 peak 552 weight 1.00000E+00 volume 1.02203E+04 ppm1 8.287 ppm2 2.649
ASSI { 672} (( resid 3 and name HB1 )) (( resid 3 and name HD21)) 3.153 0.946 0.946 peak 672 weight 1.00000E+00 volume 5.23908E+03 ppm1 7.557 ppm2 2.664
ASSI { 673} (( resid 3 and name HB1 )) (( resid 3 and name HD22)) 3.396 1.019 1.019 peak 673 weight 1.00000E+00 volume 3.73131E+03 ppm1 6.956 ppm2 2.640
ASSI { 674} (( resid 3 and name HB2 )) (( resid 3 and name HD21)) 3.470 1.041 1.041 peak 674 weight 1.00000E+00 volume 3.09455E+03 ppm1 7.561 ppm2 2.791
ASSI { 675} (( resid 3 and name HB2 )) (( resid 3 and name HD22)) 3.508 1.052 1.052 peak 675 weight 1.00000E+00 volume 1.94484E+03 ppm1 6.958 ppm2 2.759
ASSI { 544} (( resid 5 and name HN )) (( resid 4 and name HA )) 2.729 0.819 0.819 peak 544 weight 1.00000E+00 volume 1.37509E+04 ppm1 8.267 ppm2 4.382
ASSI { 548} (( resid 5 and name HN )) (( resid 4 and name HB1 )) 3.685 1.106 1.106 peak 548 weight 1.00000E+00 volume 3.24928E+03 ppm1 8.270 ppm2 2.183
ASSI { 543} (( resid 5 and name HN )) (( resid 5 and name HA )) 3.208 0.962 0.962 peak 543 weight 1.00000E+00 volume 4.98250E+04 ppm1 8.264 ppm2 4.630
ASSI { 545} (( resid 5 and name HN )) (( resid 5 and name HB1 )) 2.786 0.836 0.836 peak 545 weight 1.00000E+00 volume 6.16263E+03 ppm1 8.268 ppm2 2.688
ASSI { 546} (( resid 5 and name HN )) (( resid 5 and name HB2 )) 2.907 0.872 0.872 peak 546 weight 1.00000E+00 volume 7.29417E+03 ppm1 8.267 ppm2 2.629
ASSI { 680} (( resid 5 and name HB1 )) (( resid 5 and name HD21)) 3.024 0.907 0.907 peak 680 weight 1.00000E+00 volume 5.00042E+03 ppm1 7.493 ppm2 2.635
ASSI { 681} (( resid 5 and name HB2 )) (( resid 5 and name HD22)) 3.563 1.069 1.069 peak 681 weight 1.00000E+00 volume 3.01231E+03 ppm1 6.872 ppm2 2.540
ASSI { 538} (( resid 7 and name HN )) (( resid 6 and name HA )) 2.691 0.807 0.807 peak 538 weight 1.00000E+00 volume 1.43011E+05 ppm1 8.004 ppm2 4.644
ASSI { 534} (( resid 7 and name HN )) (( resid 7 and name HA )) 3.301 0.990 0.990 peak 534 weight 1.00000E+00 volume 4.19695E+04 ppm1 8.003 ppm2 4.488
ASSI { 539} (( resid 7 and name HN )) ( resid 7 and name HG2#) 3.093 0.928 0.928 peak 539 weight 1.00000E+00 volume 6.20441E+04 ppm1 8.010 ppm2 1.607
ASSI { 490} (( resid 9 and name HN )) (( resid 8 and name HA )) 2.659 0.798 0.798 peak 490 weight 1.00000E+00 volume 1.53650E+05 ppm1 8.382 ppm2 4.344
ASSI { 489} (( resid 9 and name HN )) (( resid 9 and name HA )) 3.253 0.976 0.976 peak 489 weight 1.00000E+00 volume 4.58738E+04 ppm1 8.380 ppm2 4.484
ASSI { 491} (( resid 9 and name HN )) (( resid 9 and name HB2 )) 2.958 0.887 0.887 peak 491 weight 1.00000E+00 volume 8.10766E+04 ppm1 8.384 ppm2 3.895
ASSI { 529} (( resid 10 and name HA )) (( resid 10 and name HN )) 3.153 0.946 0.946 peak 529 weight 1.00000E+00 volume 5.19563E+03 ppm1 8.311 ppm2 5.650
ASSI { 535} (( resid 10 and name HE3 )) (( resid 10 and name HN )) 3.298 0.989 0.989 peak 535 weight 1.00000E+00 volume 4.22025E+04 ppm1 8.310 ppm2 7.111
ASSI { 536} (( resid 10 and name HB1 )) (( resid 10 and name HN )) 2.720 0.816 0.816 peak 536 weight 1.00000E+00 volume 1.34076E+05 ppm1 8.312 ppm2 2.903
ASSI { 313} (( resid 12 and name HN )) (( resid 11 and name HA )) 2.518 0.755 0.755 peak 313 weight 1.00000E+00 volume 1.91968E+04 ppm1 7.911 ppm2 4.379
ASSI { 312} (( resid 12 and name HN )) (( resid 12 and name HA )) 3.323 0.997 0.997 peak 312 weight 1.00000E+00 volume 4.13055E+03 ppm1 7.920 ppm2 5.159
ASSI { 323} (( resid 12 and name HB2 )) (( resid 13 and name HN )) 3.386 1.016 1.016 peak 323 weight 1.00000E+00 volume 4.46688E+03 ppm1 9.513 ppm2 1.452
ASSI { 326} ( resid 12 and name HD1#) (( resid 13 and name HN )) 3.257 0.977 1.477 peak 326 weight 1.00000E+00 volume 4.54809E+04 ppm1 9.505 ppm2 0.804
ASSI { 327} ( resid 12 and name HD2#) (( resid 13 and name HN )) 4.728 1.419 1.272 peak 327 weight 1.00000E+00 volume 4.86140E+03 ppm1 9.511 ppm2 0.321
ASSI { 311} (( resid 13 and name HN )) (( resid 12 and name HA )) 2.786 0.836 0.836 peak 311 weight 1.00000E+00 volume 1.10307E+04 ppm1 9.509 ppm2 5.164
ASSI { 310} (( resid 13 and name HN )) (( resid 13 and name HA )) 3.323 0.997 0.997 peak 310 weight 1.00000E+00 volume 4.03550E+04 ppm1 9.496 ppm2 4.959
ASSI { 321} (( resid 13 and name HN )) (( resid 13 and name HB2 )) 3.899 1.170 1.170 peak 321 weight 1.00000E+00 volume 2.95875E+03 ppm1 9.509 ppm2 2.422
ASSI { 309} (( resid 14 and name HN )) (( resid 13 and name HA )) 2.810 0.843 0.843 peak 309 weight 1.00000E+00 volume 1.10321E+05 ppm1 9.200 ppm2 4.964
ASSI { 308} (( resid 14 and name HN )) (( resid 14 and name HB2 )) 2.926 0.878 0.878 peak 308 weight 1.00000E+00 volume 8.65000E+04 ppm1 9.198 ppm2 1.106
ASSI { 286} (( resid 15 and name HN )) (( resid 14 and name HA )) 2.726 0.818 0.818 peak 286 weight 1.00000E+00 volume 1.32416E+05 ppm1 8.345 ppm2 5.523
ASSI { 290} (( resid 15 and name HN )) (( resid 14 and name HB2 )) 2.877 0.863 0.863 peak 290 weight 1.00000E+00 volume 7.03092E+03 ppm1 8.344 ppm2 1.108
ASSI { 288} (( resid 15 and name HN )) (( resid 15 and name HA )) 3.425 1.028 1.028 peak 288 weight 1.00000E+00 volume 2.66503E+03 ppm1 8.345 ppm2 4.857
ASSI { 293} (( resid 16 and name HN )) (( resid 15 and name HA )) 2.932 0.879 0.879 peak 293 weight 1.00000E+00 volume 8.56056E+04 ppm1 8.465 ppm2 4.809
ASSI { 291} (( resid 16 and name HN )) ( resid 16 and name HB# ) 2.525 0.758 0.758 peak 291 weight 1.00000E+00 volume 2.09591E+05 ppm1 8.463 ppm2 1.277
ASSI { 292} (( resid 16 and name HA )) (( resid 16 and name HN )) 3.320 0.996 0.996 peak 292 weight 1.00000E+00 volume 4.05712E+04 ppm1 8.461 ppm2 3.971
ASSI { 294} (( resid 17 and name HN )) (( resid 16 and name HN )) 3.329 0.999 0.999 peak 294 weight 1.00000E+00 volume 4.45876E+03 ppm1 8.459 ppm2 7.845
ASSI { 295} (( resid 17 and name HN )) (( resid 16 and name HN )) 3.565 1.069 1.069 peak 295 weight 1.00000E+00 volume 2.64860E+04 ppm1 7.856 ppm2 8.464
ASSI { 297} (( resid 17 and name HN )) (( resid 16 and name HA )) 3.190 0.957 0.957 peak 297 weight 1.00000E+00 volume 5.15422E+04 ppm1 7.851 ppm2 3.966
ASSI { 303} (( resid 17 and name HN )) ( resid 16 and name HB# ) 2.880 0.864 0.864 peak 303 weight 1.00000E+00 volume 7.84840E+03 ppm1 7.851 ppm2 1.289
ASSI { 298} (( resid 17 and name HN )) (( resid 17 and name HA )) 2.759 0.828 0.828 peak 298 weight 1.00000E+00 volume 1.23321E+05 ppm1 7.857 ppm2 4.716
ASSI { 307} (( resid 17 and name HN )) (( resid 17 and name HB1 )) 2.781 0.834 0.834 peak 307 weight 1.00000E+00 volume 1.08355E+04 ppm1 7.851 ppm2 2.723
ASSI { 278} (( resid 18 and name HN )) (( resid 17 and name HA )) 3.303 0.991 0.991 peak 278 weight 1.00000E+00 volume 4.18374E+04 ppm1 8.007 ppm2 4.713
ASSI { 283} (( resid 18 and name HN )) (( resid 17 and name HB1 )) 3.253 0.976 0.976 peak 283 weight 1.00000E+00 volume 4.58326E+04 ppm1 8.009 ppm2 2.761
ASSI { 279} (( resid 18 and name HN )) (( resid 18 and name HA1 )) 2.890 0.867 0.867 peak 279 weight 1.00000E+00 volume 7.86947E+03 ppm1 8.011 ppm2 4.119
ASSI { 280} (( resid 18 and name HN )) (( resid 18 and name HA2 )) 2.736 0.821 0.821 peak 280 weight 1.00000E+00 volume 1.21800E+04 ppm1 8.013 ppm2 3.307
ASSI { 276} (( resid 19 and name HN )) (( resid 17 and name HB2 )) 3.911 1.173 1.673 peak 276 weight 1.00000E+00 volume 1.51809E+04 ppm1 8.039 ppm2 3.208
ASSI { 274} (( resid 19 and name HN )) (( resid 18 and name HA2 )) 3.400 1.020 1.020 peak 274 weight 1.00000E+00 volume 3.23288E+03 ppm1 8.038 ppm2 3.294
ASSI { 272} (( resid 19 and name HN )) (( resid 19 and name HB )) 2.790 0.837 0.837 peak 272 weight 1.00000E+00 volume 1.21633E+04 ppm1 8.034 ppm2 2.192
ASSI { 273} (( resid 19 and name HN )) ( resid 19 and name HG2#) 2.645 0.793 0.793 peak 273 weight 1.00000E+00 volume 1.36127E+04 ppm1 8.030 ppm2 0.911
ASSI { 266} (( resid 20 and name HB2 )) (( resid 21 and name HN )) 2.871 0.861 0.861 peak 266 weight 1.00000E+00 volume 9.70322E+04 ppm1 8.931 ppm2 2.716
ASSI { 710} (( resid 21 and name HN )) (( resid 20 and name HA )) 2.997 0.899 0.899 peak 710 weight 1.00000E+00 volume 7.49902E+04 ppm1 8.932 ppm2 4.869
ASSI { 151} (( resid 22 and name HN )) (( resid 22 and name HA )) 3.241 0.972 0.972 peak 151 weight 1.00000E+00 volume 4.69066E+04 ppm1 8.003 ppm2 4.226
ASSI { 152} (( resid 22 and name HN )) (( resid 22 and name HB1 )) 3.409 1.023 1.023 peak 152 weight 1.00000E+00 volume 3.45965E+04 ppm1 8.009 ppm2 4.083
ASSI { 155} (( resid 22 and name HN )) (( resid 22 and name HB2 )) 2.883 0.865 0.865 peak 155 weight 1.00000E+00 volume 6.56069E+03 ppm1 8.017 ppm2 3.940
ASSI { 149} (( resid 22 and name HB2 )) (( resid 23 and name HN )) 2.935 0.881 0.881 peak 149 weight 1.00000E+00 volume 8.49451E+04 ppm1 8.648 ppm2 3.940
ASSI { 150} (( resid 22 and name HB1 )) (( resid 23 and name HN )) 2.679 0.804 1.304 peak 150 weight 1.00000E+00 volume 1.47120E+05 ppm1 8.654 ppm2 4.083
ASSI { 158} (( resid 22 and name HN )) (( resid 23 and name HN )) 3.902 1.170 1.170 peak 158 weight 1.00000E+00 volume 1.54057E+04 ppm1 8.008 ppm2 8.627
!!Switched HD1 to HD2!!
ASSI { 156} (( resid 23 and name HN )) ( resid 12 and name HD2#) 2.925 0.878 0.878 peak 156 weight 1.00000E+00 volume 6.11844E+03 ppm1 8.652 ppm2 0.823
ASSI { 147} (( resid 23 and name HN )) (( resid 23 and name HA )) 3.306 0.992 0.992 peak 147 weight 1.00000E+00 volume 4.15862E+04 ppm1 8.650 ppm2 4.902
ASSI { 148} (( resid 23 and name HN )) ( resid 23 and name HB# ) 3.036 0.911 0.911 peak 148 weight 1.00000E+00 volume 6.94386E+04 ppm1 8.651 ppm2 0.709
ASSI { 137} (( resid 24 and name HN )) (( resid 23 and name HA )) 2.598 0.779 0.779 peak 137 weight 1.00000E+00 volume 1.51180E+04 ppm1 8.251 ppm2 4.848
ASSI { 142} (( resid 24 and name HN )) ( resid 23 and name HB# ) 2.927 0.878 0.878 peak 142 weight 1.00000E+00 volume 7.29191E+03 ppm1 8.233 ppm2 0.699
ASSI { 369} (( resid 27 and name HN )) ( resid 26 and name HG2#) 3.286 0.986 1.486 peak 369 weight 1.00000E+00 volume 4.31850E+04 ppm1 9.018 ppm2 0.554
ASSI { 366} (( resid 27 and name HN )) (( resid 27 and name HA )) 3.122 0.937 0.937 peak 366 weight 1.00000E+00 volume 5.86531E+04 ppm1 9.018 ppm2 4.290
ASSI { 373} (( resid 27 and name HN )) (( resid 27 and name HG1 )) 3.046 0.914 0.914 peak 373 weight 1.00000E+00 volume 5.98930E+03 ppm1 9.022 ppm2 1.435
OR { 373} (( resid 27 and name HN )) (( resid 27 and name HG2 ))
ASSI { 362} (( resid 28 and name HN )) (( resid 27 and name HA )) 2.718 0.815 0.815 peak 362 weight 1.00000E+00 volume 1.34915E+05 ppm1 7.550 ppm2 4.309
ASSI { 374} (( resid 28 and name HN )) (( resid 27 and name HG2 )) 2.760 0.828 0.828 peak 374 weight 1.00000E+00 volume 1.22904E+05 ppm1 7.549 ppm2 1.429
OR { 374} (( resid 28 and name HN )) (( resid 27 and name HG1 ))
!5.5 Bound
ASSI { 375} (( resid 29 and name HG11)) (( resid 28 and name HN )) 2.777 0.833 2.73 peak 375 weight 1.00000E+00 volume 1.18394E+05 ppm1 7.552 ppm2 1.503
ASSI { 357} ( resid 29 and name HG2#) (( resid 29 and name HN )) 3.153 0.946 0.946 peak 357 weight 1.00000E+00 volume 5.52655E+04 ppm1 8.384 ppm2 0.920
!5.5
ASSI { 358} (( resid 29 and name HN )) ( resid 39 and name HB# ) 3.604 1.081 2.096 peak 358 weight 1.00000E+00 volume 2.47879E+04 ppm1 8.384 ppm2 1.075
ASSI { 351} (( resid 30 and name HN )) (( resid 29 and name HA )) 2.559 0.768 0.768 peak 351 weight 1.00000E+00 volume 1.34128E+04 ppm1 8.273 ppm2 4.311
ASSI { 349} (( resid 30 and name HN )) (( resid 30 and name HA )) 3.053 0.916 0.916 peak 349 weight 1.00000E+00 volume 5.75857E+03 ppm1 8.271 ppm2 4.593
ASSI { 352} (( resid 30 and name HN )) (( resid 30 and name HB2 )) 2.929 0.879 0.879 peak 352 weight 1.00000E+00 volume 6.97938E+03 ppm1 8.270 ppm2 1.667
ASSI { 342} (( resid 31 and name HN )) (( resid 30 and name HA )) 2.441 0.721 0.732 peak 342 weight 1.00000E+00 volume 2.57115E+05 ppm1 8.957 ppm2 4.582
ASSI { 344} (( resid 31 and name HN )) (( resid 30 and name HB2 )) 3.317 0.995 0.995 peak 344 weight 1.00000E+00 volume 4.24177E+03 ppm1 8.959 ppm2 1.690
ASSI { 348} (( resid 31 and name HN )) (( resid 30 and name HE2 )) 3.156 0.947 0.947 peak 348 weight 1.00000E+00 volume 5.49373E+04 ppm1 8.960 ppm2 3.115
ASSI { 343} (( resid 31 and name HN )) (( resid 31 and name HB2 )) 2.784 0.835 0.835 peak 343 weight 1.00000E+00 volume 1.16733E+05 ppm1 8.962 ppm2 2.730
ASSI { 345} (( resid 31 and name HN )) ( resid 31 and name HD# ) 3.019 0.906 0.906 peak 345 weight 1.00000E+00 volume 7.85467E+03 ppm1 8.956 ppm2 7.077
ASSI { 338} (( resid 32 and name HN )) (( resid 31 and name HA )) 2.517 0.755 0.755 peak 338 weight 1.00000E+00 volume 1.68101E+04 ppm1 8.662 ppm2 4.588
ASSI { 341} (( resid 32 and name HN )) ( resid 31 and name HD# ) 3.551 1.065 1.065 peak 341 weight 1.00000E+00 volume 2.71178E+04 ppm1 8.664 ppm2 7.058
ASSI { 347} (( resid 32 and name HN )) (( resid 31 and name HN )) 3.237 0.971 0.971 peak 347 weight 1.00000E+00 volume 4.72663E+04 ppm1 8.952 ppm2 8.663
ASSI { 336} (( resid 32 and name HN )) ( resid 32 and name HB# ) 2.838 0.851 0.851 peak 336 weight 1.00000E+00 volume 5.38656E+03 ppm1 8.664 ppm2 1.525
ASSI { 337} (( resid 32 and name HN )) (( resid 32 and name HA )) 2.970 0.891 0.891 peak 337 weight 1.00000E+00 volume 4.59064E+03 ppm1 8.657 ppm2 4.736
ASSI { 330} (( resid 33 and name HN )) (( resid 32 and name HA )) 2.419 0.699 0.726 peak 330 weight 1.00000E+00 volume 2.51014E+04 ppm1 8.813 ppm2 4.769
ASSI { 331} (( resid 33 and name HN )) ( resid 32 and name HB# ) 2.616 0.785 0.785 peak 331 weight 1.00000E+00 volume 1.63520E+04 ppm1 8.817 ppm2 1.495
ASSI { 332} (( resid 33 and name HN )) (( resid 33 and name HB1 )) 2.521 0.756 0.756 peak 332 weight 1.00000E+00 volume 2.11579E+05 ppm1 8.813 ppm2 2.855
ASSI { 682} (( resid 33 and name HB1 )) (( resid 33 and name HD21)) 2.900 0.870 0.870 peak 682 weight 1.00000E+00 volume 9.13385E+04 ppm1 7.577 ppm2 2.876
ASSI { 683} (( resid 33 and name HB1 )) (( resid 33 and name HD22)) 3.174 0.952 0.952 peak 683 weight 1.00000E+00 volume 5.31547E+04 ppm1 6.898 ppm2 2.876
ASSI { 686} (( resid 33 and name HD22)) (( resid 33 and name HA )) 3.392 1.018 1.018 peak 686 weight 1.00000E+00 volume 3.56894E+04 ppm1 6.908 ppm2 4.618
ASSI { 329} (( resid 33 and name HN )) (( resid 34 and name HN )) 3.583 1.075 1.075 peak 329 weight 1.00000E+00 volume 4.17248E+03 ppm1 8.813 ppm2 7.793
ASSI { 222} (( resid 34 and name HN )) (( resid 33 and name HA )) 3.112 0.934 0.934 peak 222 weight 1.00000E+00 volume 5.97958E+04 ppm1 7.785 ppm2 4.570
ASSI { 231} (( resid 34 and name HN )) (( resid 33 and name HB2 )) 3.411 1.023 1.023 peak 231 weight 1.00000E+00 volume 3.45017E+04 ppm1 7.783 ppm2 3.113
ASSI { 232} (( resid 34 and name HN )) (( resid 33 and name HB1 )) 3.313 0.994 0.994 peak 232 weight 1.00000E+00 volume 4.11184E+04 ppm1 7.787 ppm2 2.906
ASSI { 229} (( resid 34 and name HN )) (( resid 34 and name HB1 )) 2.954 0.886 0.886 peak 229 weight 1.00000E+00 volume 8.18460E+04 ppm1 7.789 ppm2 2.611
ASSI { 226} (( resid 35 and name HN )) ( resid 32 and name HB# ) 3.232 0.969 0.969 peak 226 weight 1.00000E+00 volume 3.44064E+03 ppm1 7.881 ppm2 1.478
ASSI { 221} (( resid 35 and name HN )) (( resid 34 and name HA )) 3.173 0.952 0.952 peak 221 weight 1.00000E+00 volume 5.32058E+04 ppm1 7.873 ppm2 4.593
ASSI { 228} (( resid 35 and name HN )) (( resid 34 and name HB1 )) 3.828 1.149 1.149 peak 228 weight 1.00000E+00 volume 1.72557E+04 ppm1 7.873 ppm2 2.595
ASSI { 223} (( resid 35 and name HN )) (( resid 35 and name HA2 )) 2.734 0.820 0.820 peak 223 weight 1.00000E+00 volume 1.20863E+04 ppm1 7.877 ppm2 3.752
ASSI { 224} (( resid 35 and name HN )) (( resid 35 and name HA1 )) 2.642 0.793 0.793 peak 224 weight 1.00000E+00 volume 1.20547E+04 ppm1 7.877 ppm2 4.387
ASSI { 220} (( resid 36 and name HN )) (( resid 36 and name HA )) 3.255 0.976 0.976 peak 220 weight 1.00000E+00 volume 3.11850E+03 ppm1 8.618 ppm2 5.400
!5.5 bound!
ASSI { 139} (( resid 38 and name HN )) (( resid 30 and name HA )) 3.609 1.083 2.431 peak 139 weight 1.00000E+00 volume 3.32595E+03 ppm1 8.224 ppm2 4.579
ASSI { 141} (( resid 38 and name HN )) (( resid 31 and name HA )) 3.434 1.030 1.030 peak 141 weight 1.00000E+00 volume 3.64440E+03 ppm1 8.252 ppm2 4.622
!5.5 Bound
ASSI { 340} (( resid 38 and name HN )) (( resid 32 and name HN )) 3.112 0.934 2.388 peak 340 weight 1.00000E+00 volume 5.98142E+04 ppm1 8.659 ppm2 8.245
ASSI { 138} (( resid 38 and name HN )) (( resid 37 and name HA )) 2.625 0.788 0.788 peak 138 weight 1.00000E+00 volume 1.16099E+04 ppm1 8.227 ppm2 4.897
ASSI { 145} (( resid 38 and name HN )) (( resid 38 and name HB1 )) 3.103 0.931 0.931 peak 145 weight 1.00000E+00 volume 5.50860E+03 ppm1 8.237 ppm2 2.371
ASSI { 706} (( resid 38 and name HB1 )) (( resid 38 and name HD22)) 3.400 1.020 1.020 peak 706 weight 1.00000E+00 volume 3.51716E+04 ppm1 6.721 ppm2 2.445
ASSI { 255} (( resid 39 and name HN )) (( resid 38 and name HA )) 2.657 0.797 0.797 peak 255 weight 1.00000E+00 volume 1.17093E+04 ppm1 8.908 ppm2 5.246
ASSI { 256} (( resid 39 and name HN )) (( resid 38 and name HN )) 3.581 1.074 1.074 peak 256 weight 1.00000E+00 volume 3.11292E+03 ppm1 8.906 ppm2 8.254
ASSI { 260} (( resid 39 and name HN )) (( resid 38 and name HB1 )) 3.241 0.972 0.972 peak 260 weight 1.00000E+00 volume 4.57825E+03 ppm1 8.915 ppm2 2.384
ASSI { 257} (( resid 39 and name HN )) ( resid 39 and name HB# ) 2.901 0.870 0.870 peak 257 weight 1.00000E+00 volume 8.05851E+03 ppm1 8.912 ppm2 1.008
ASSI { 180} (( resid 39 and name HN )) (( resid 48 and name HN )) 3.260 0.978 0.978 peak 180 weight 1.00000E+00 volume 3.40541E+03 ppm1 8.736 ppm2 8.861
ASSI { 258} (( resid 39 and name HN )) (( resid 49 and name HA )) 3.494 1.048 1.048 peak 258 weight 1.00000E+00 volume 2.50565E+03 ppm1 8.923 ppm2 4.392
ASSI { 488} (( resid 40 and name HN )) (( resid 39 and name HA )) 2.967 0.890 0.890 peak 488 weight 1.00000E+00 volume 7.96537E+04 ppm1 8.367 ppm2 4.494
ASSI { 533} (( resid 40 and name HN )) ( resid 39 and name HB# ) 3.436 1.031 1.031 peak 533 weight 1.00000E+00 volume 3.30400E+04 ppm1 8.373 ppm2 1.168
ASSI { 245} (( resid 41 and name HN )) (( resid 41 and name HB1 )) 3.460 1.038 1.038 peak 245 weight 1.00000E+00 volume 3.45853E+03 ppm1 8.917 ppm2 3.258
ASSI { 246} (( resid 41 and name HN )) (( resid 41 and name HB2 )) 3.135 0.941 0.941 peak 246 weight 1.00000E+00 volume 3.03035E+03 ppm1 8.921 ppm2 2.508
ASSI { 248} (( resid 41 and name HN )) (( resid 41 and name HD#)) 3.440 1.032 1.032 peak 248 weight 1.00000E+00 volume 3.73112E+03 ppm1 8.915 ppm2 7.109
ASSI { 250} (( resid 41 and name HN )) (( resid 41 and name HA )) 2.611 0.783 0.783 peak 250 weight 1.00000E+00 volume 1.41032E+04 ppm1 8.914 ppm2 4.241
ASSI { 235} (( resid 41 and name HB1 )) (( resid 42 and name HN )) 3.222 0.967 0.967 peak 235 weight 1.00000E+00 volume 3.71369E+03 ppm1 9.038 ppm2 3.216
ASSI { 236} (( resid 41 and name HB2 )) (( resid 42 and name HN )) 3.256 0.977 0.977 peak 236 weight 1.00000E+00 volume 4.55765E+04 ppm1 9.040 ppm2 2.527
!5.5 Bound!
ASSI { 200} (( resid 41 and name HB2 )) (( resid 43 and name HN )) 3.337 1.001 2.163 peak 200 weight 1.00000E+00 volume 3.93488E+04 ppm1 8.192 ppm2 2.515
ASSI { 233} (( resid 42 and name HN )) (( resid 42 and name HA )) 2.918 0.875 0.875 peak 233 weight 1.00000E+00 volume 8.80802E+04 ppm1 9.044 ppm2 4.879
ASSI { 237} (( resid 42 and name HB2 )) (( resid 42 and name HN )) 3.399 1.020 1.020 peak 237 weight 1.00000E+00 volume 3.52327E+04 ppm1 9.042 ppm2 2.818
ASSI { 197} (( resid 42 and name HB2 )) (( resid 43 and name HN )) 3.042 0.913 0.913 peak 197 weight 1.00000E+00 volume 6.85340E+04 ppm1 8.186 ppm2 2.813
ASSI { 199} (( resid 43 and name HN )) (( resid 25 and name HD2 )) 3.458 1.037 1.537 peak 199 weight 1.00000E+00 volume 3.17690E+04 ppm1 8.186 ppm2 4.125
ASSI { 196} (( resid 43 and name HN )) (( resid 42 and name HA )) 2.520 0.756 0.756 peak 196 weight 1.00000E+00 volume 2.12059E+05 ppm1 8.186 ppm2 4.859
ASSI { 194} (( resid 43 and name HN )) (( resid 43 and name HA2 )) 2.823 0.847 0.847 peak 194 weight 1.00000E+00 volume 1.07366E+05 ppm1 8.184 ppm2 4.475
ASSI { 195} (( resid 43 and name HN )) (( resid 43 and name HA1 )) 2.816 0.845 0.845 peak 195 weight 1.00000E+00 volume 1.09006E+05 ppm1 8.182 ppm2 3.759
ASSI { 189} (( resid 45 and name HN )) (( resid 44 and name HA )) 2.810 0.843 1.343 peak 189 weight 1.00000E+00 volume 7.94994E+03 ppm1 7.460 ppm2 4.572
ASSI { 190} (( resid 45 and name HN )) (( resid 45 and name HB2 )) 3.044 0.913 0.913 peak 190 weight 1.00000E+00 volume 6.82427E+04 ppm1 7.457 ppm2 2.296
ASSI { 191} (( resid 45 and name HN )) ( resid 45 and name HD# ) 3.228 0.968 0.968 peak 191 weight 1.00000E+00 volume 3.63450E+03 ppm1 7.460 ppm2 7.092
ASSI { 176} (( resid 46 and name HN )) (( resid 45 and name HA )) 2.673 0.802 0.802 peak 176 weight 1.00000E+00 volume 1.29192E+04 ppm1 8.509 ppm2 4.591
ASSI { 175} (( resid 46 and name HN )) (( resid 46 and name HA )) 3.208 0.962 0.962 peak 175 weight 1.00000E+00 volume 3.83527E+03 ppm1 8.509 ppm2 4.353
ASSI { 192} (( resid 46 and name HN )) ( resid 46 and name HB# ) 2.567 0.770 0.770 peak 192 weight 1.00000E+00 volume 1.60363E+04 ppm1 8.509 ppm2 1.564
ASSI { 174} (( resid 47 and name HN )) (( resid 46 and name HA )) 2.458 0.737 0.737 peak 174 weight 1.00000E+00 volume 2.46609E+05 ppm1 8.373 ppm2 4.338
ASSI { 184} (( resid 47 and name HN )) ( resid 46 and name HB# ) 2.732 0.819 0.819 peak 184 weight 1.00000E+00 volume 1.30785E+05 ppm1 8.375 ppm2 1.547
ASSI { 172} (( resid 47 and name HN )) (( resid 47 and name HA )) 3.293 0.988 0.988 peak 172 weight 1.00000E+00 volume 3.19469E+03 ppm1 8.382 ppm2 4.750
ASSI { 188} (( resid 47 and name HN )) (( resid 47 and name HB2 )) 2.744 0.823 0.823 peak 188 weight 1.00000E+00 volume 1.27228E+05 ppm1 8.370 ppm2 2.579
OR { 188} (( resid 47 and name HN )) (( resid 47 and name HB1 ))
ASSI { 181} (( resid 48 and name HN )) ( resid 39 and name HB# ) 3.224 0.967 0.967 peak 181 weight 1.00000E+00 volume 3.21789E+03 ppm1 8.726 ppm2 1.182
ASSI { 173} (( resid 48 and name HN )) (( resid 47 and name HA )) 2.961 0.888 0.888 peak 173 weight 1.00000E+00 volume 8.06096E+04 ppm1 8.727 ppm2 4.740
ASSI { 182} (( resid 48 and name HN )) (( resid 48 and name HG2 )) 3.239 0.972 0.972 peak 182 weight 1.00000E+00 volume 3.44576E+03 ppm1 8.733 ppm2 2.562
ASSI { 670} (( resid 48 and name HE22)) (( resid 48 and name HG2 )) 3.440 1.032 1.032 peak 670 weight 1.00000E+00 volume 2.65353E+03 ppm1 6.880 ppm2 2.607
ASSI { 671} (( resid 48 and name HE22)) (( resid 48 and name HA )) 4.403 1.321 1.321 peak 671 weight 1.00000E+00 volume 2.10302E+03 ppm1 6.884 ppm2 4.959
ASSI { 170} (( resid 49 and name HN )) (( resid 49 and name HB2 )) 2.981 0.894 0.894 peak 170 weight 1.00000E+00 volume 7.74330E+04 ppm1 8.066 ppm2 1.652
ASSI { 168} (( resid 50 and name HN )) (( resid 49 and name HA )) 3.127 0.938 0.938 peak 168 weight 1.00000E+00 volume 5.80695E+04 ppm1 8.164 ppm2 4.414
ASSI { 167} (( resid 51 and name HN )) (( resid 50 and name HA )) 2.661 0.798 0.798 peak 167 weight 1.00000E+00 volume 1.53176E+05 ppm1 8.559 ppm2 4.278
ASSI { 165} (( resid 51 and name HN )) (( resid 51 and name HA )) 3.456 1.037 1.037 peak 165 weight 1.00000E+00 volume 2.73481E+03 ppm1 8.551 ppm2 4.425
ASSI { 166} (( resid 51 and name HB2 )) (( resid 51 and name HN )) 2.689 0.807 0.807 peak 166 weight 1.00000E+00 volume 8.74482E+03 ppm1 8.553 ppm2 4.132
ASSI { 133} (( resid 51 and name HB1 )) (( resid 52 and name HN )) 2.853 0.856 0.856 peak 133 weight 1.00000E+00 volume 1.00761E+05 ppm1 8.956 ppm2 3.911
ASSI { 166} (( resid 48 and name HN )) (( resid 39 and name HA )) 3.428 1.028 1.028 peak 166 weight 1.00000E+00 volume 1.47031E+05 ppm1 8.744 ppm2 4.411
ASSI { 449} (( resid 51 and name HB1 )) (( resid 55 and name HN )) 3.437 1.031 1.031 peak 449 weight 1.00000E+00 volume 3.94111E+03 ppm1 8.406 ppm2 3.891
ASSI { 132} (( resid 52 and name HN )) (( resid 51 and name HA )) 3.099 0.930 0.930 peak 132 weight 1.00000E+00 volume 6.13518E+04 ppm1 8.955 ppm2 4.423
ASSI { 135} (( resid 52 and name HN )) ( resid 52 and name HB# ) 2.614 0.784 0.784 peak 135 weight 1.00000E+00 volume 9.55007E+03 ppm1 8.955 ppm2 1.375
ASSI { 131} (( resid 53 and name HN )) (( resid 52 and name HN )) 3.334 1.000 1.000 peak 131 weight 1.00000E+00 volume 3.95980E+04 ppm1 8.961 ppm2 8.246
ASSI { 485} (( resid 53 and name HN )) ( resid 52 and name HB# ) 2.780 0.834 0.834 peak 485 weight 1.00000E+00 volume 9.52771E+03 ppm1 8.260 ppm2 1.364
ASSI { 478} (( resid 53 and name HA )) (( resid 53 and name HN )) 2.845 0.854 0.854 peak 478 weight 1.00000E+00 volume 1.02422E+05 ppm1 8.259 ppm2 4.058
ASSI { 481} (( resid 53 and name HN )) (( resid 53 and name HB2 )) 2.680 0.804 0.804 peak 481 weight 1.00000E+00 volume 1.46637E+05 ppm1 8.258 ppm2 2.036
ASSI { 484} (( resid 53 and name HN )) (( resid 53 and name HB2 )) 2.703 0.811 0.811 peak 484 weight 1.00000E+00 volume 9.06330E+03 ppm1 8.261 ppm2 1.935
ASSI { 486} (( resid 53 and name HN )) (( resid 53 and name HG2 )) 3.127 0.938 0.938 peak 486 weight 1.00000E+00 volume 5.02006E+03 ppm1 8.265 ppm2 2.375
ASSI { 688} (( resid 53 and name HG2 )) (( resid 53 and name HE21)) 3.238 0.972 0.972 peak 688 weight 1.00000E+00 volume 4.71098E+04 ppm1 7.396 ppm2 2.354
ASSI { 689} (( resid 53 and name HE22)) (( resid 53 and name HG2 )) 3.376 1.013 1.013 peak 689 weight 1.00000E+00 volume 3.66805E+04 ppm1 6.822 ppm2 2.370
ASSI { 479} (( resid 54 and name HN )) (( resid 53 and name HN )) 2.907 0.872 0.872 peak 479 weight 1.00000E+00 volume 9.00643E+04 ppm1 8.260 ppm2 7.648
ASSI { 482} (( resid 54 and name HN )) (( resid 53 and name HB2 )) 3.340 1.002 1.002 peak 482 weight 1.00000E+00 volume 3.91526E+04 ppm1 7.644 ppm2 2.044
ASSI { 444} (( resid 54 and name HN )) (( resid 54 and name HA )) 3.063 0.919 0.919 peak 444 weight 1.00000E+00 volume 6.57944E+04 ppm1 7.639 ppm2 3.646
ASSI { 445} (( resid 54 and name HB )) (( resid 54 and name HN )) 2.758 0.827 0.827 peak 445 weight 1.00000E+00 volume 1.23543E+05 ppm1 7.639 ppm2 4.105
ASSI { 483} (( resid 54 and name HN )) ( resid 54 and name HG2#) 3.420 1.026 1.026 peak 483 weight 1.00000E+00 volume 3.14017E+03 ppm1 7.644 ppm2 0.863
ASSI { 450} (( resid 54 and name HN )) (( resid 55 and name HN )) 3.058 0.917 0.917 peak 450 weight 1.00000E+00 volume 6.64407E+04 ppm1 8.396 ppm2 7.633
ASSI { 477} (( resid 55 and name HN )) (( resid 54 and name HA )) 3.739 1.122 1.122 peak 477 weight 1.00000E+00 volume 1.98779E+04 ppm1 8.400 ppm2 3.609
ASSI { 447} (( resid 55 and name HN )) (( resid 55 and name HA )) 3.408 1.022 1.022 peak 447 weight 1.00000E+00 volume 2.58583E+03 ppm1 8.392 ppm2 3.143
ASSI { 468} (( resid 55 and name HN )) (( resid 55 and name HB )) 2.777 0.833 0.833 peak 468 weight 1.00000E+00 volume 1.18555E+05 ppm1 8.405 ppm2 2.096
ASSI { 469} ( resid 55 and name HG2#) (( resid 55 and name HN )) 2.791 0.837 0.837 peak 469 weight 1.00000E+00 volume 1.15052E+05 ppm1 8.402 ppm2 0.848
ASSI { 471} ( resid 55 and name HG2#) (( resid 56 and name HN )) 3.079 0.924 1.4 peak 471 weight 1.00000E+00 volume 6.38013E+04 ppm1 7.724 ppm2 0.854
ASSI { 451} (( resid 56 and name HN )) (( resid 55 and name HN )) 3.002 0.901 0.901 peak 451 weight 1.00000E+00 volume 7.42379E+04 ppm1 7.721 ppm2 8.411
ASSI { 435} (( resid 56 and name HN )) (( resid 56 and name HA )) 2.724 0.817 0.817 peak 435 weight 1.00000E+00 volume 9.73176E+03 ppm1 7.724 ppm2 4.062
ASSI { 439} (( resid 56 and name HN )) ( resid 56 and name HB# ) 2.487 0.746 0.746 peak 439 weight 1.00000E+00 volume 2.29754E+05 ppm1 7.726 ppm2 1.440
ASSI { 467} (( resid 57 and name HN )) (( resid 55 and name HA )) 3.105 0.931 0.931 peak 467 weight 1.00000E+00 volume 6.06679E+04 ppm1 7.625 ppm2 3.144
ASSI { 437} (( resid 57 and name HN )) (( resid 56 and name HA )) 3.350 1.005 1.005 peak 437 weight 1.00000E+00 volume 3.63485E+03 ppm1 7.625 ppm2 4.067
ASSI { 440} (( resid 57 and name HN )) ( resid 56 and name HB# ) 3.106 0.932 0.932 peak 440 weight 1.00000E+00 volume 6.05257E+04 ppm1 7.615 ppm2 1.440
ASSI { 452} (( resid 57 and name HN )) (( resid 56 and name HN )) 3.059 0.918 0.918 peak 452 weight 1.00000E+00 volume 6.62816E+04 ppm1 7.724 ppm2 7.608
ASSI { 472} ( resid 57 and name HG2#) (( resid 56 and name HN )) 3.070 0.921 0.921 peak 472 weight 1.00000E+00 volume 6.09225E+03 ppm1 7.724 ppm2 0.965
ASSI { 436} (( resid 57 and name HN )) (( resid 57 and name HA )) 3.133 0.940 0.940 peak 436 weight 1.00000E+00 volume 4.84463E+03 ppm1 7.628 ppm2 3.802
ASSI { 441} (( resid 57 and name HN )) (( resid 57 and name HB )) 2.816 0.845 0.845 peak 441 weight 1.00000E+00 volume 1.28217E+04 ppm1 7.613 ppm2 1.842
ASSI { 443} ( resid 57 and name HG2#) (( resid 57 and name HN )) 2.838 0.851 0.851 peak 443 weight 1.00000E+00 volume 1.04088E+05 ppm1 7.610 ppm2 0.935
ASSI { 458} ( resid 57 and name HG1#) (( resid 57 and name HN )) 3.363 1.009 1.009 peak 458 weight 1.00000E+00 volume 3.75319E+04 ppm1 7.619 ppm2 0.659
ASSI { 438} (( resid 58 and name HN )) (( resid 56 and name HA )) 3.344 1.003 1.003 peak 438 weight 1.00000E+00 volume 3.89140E+03 ppm1 8.220 ppm2 4.053
ASSI { 442} (( resid 58 and name HN )) (( resid 57 and name HB )) 2.980 0.894 0.894 peak 442 weight 1.00000E+00 volume 6.76288E+03 ppm1 8.226 ppm2 1.842
ASSI { 453} (( resid 58 and name HN )) (( resid 57 and name HN )) 2.900 0.870 0.870 peak 453 weight 1.00000E+00 volume 9.00954E+03 ppm1 7.617 ppm2 8.225
ASSI { 433} (( resid 58 and name HB2 )) (( resid 58 and name HN )) 2.852 0.856 0.856 peak 433 weight 1.00000E+00 volume 6.31755E+03 ppm1 8.224 ppm2 2.767
ASSI { 434} (( resid 58 and name HN )) (( resid 58 and name HA )) 3.109 0.933 0.933 peak 434 weight 1.00000E+00 volume 4.87816E+03 ppm1 8.217 ppm2 4.564
ASSI { 432} (( resid 58 and name HB2 )) (( resid 59 and name HN )) 3.345 1.004 1.004 peak 432 weight 1.00000E+00 volume 4.09228E+03 ppm1 8.166 ppm2 2.767
ASSI { 461} (( resid 58 and name HB1 )) (( resid 59 and name HN )) 3.273 0.982 0.982 peak 461 weight 1.00000E+00 volume 4.41608E+04 ppm1 8.171 ppm2 3.446
ASSI { 431} (( resid 59 and name HN )) (( resid 56 and name HA )) 4.159 1.248 1.248 peak 431 weight 1.00000E+00 volume 1.05011E+04 ppm1 8.185 ppm2 4.133
ASSI { 430} (( resid 59 and name HN )) (( resid 59 and name HA )) 2.922 0.876 0.876 peak 430 weight 1.00000E+00 volume 8.73678E+04 ppm1 8.172 ppm2 3.911
ASSI { 463} (( resid 59 and name HN )) (( resid 59 and name HG1 )) 2.951 0.885 1.385 peak 463 weight 1.00000E+00 volume 8.22312E+04 ppm1 8.175 ppm2 1.294
ASSI { 464} (( resid 59 and name HN )) (( resid 59 and name HB2 )) 3.214 0.964 0.964 peak 464 weight 1.00000E+00 volume 4.93326E+04 ppm1 8.179 ppm2 1.940
ASSI { 465} (( resid 59 and name HN )) (( resid 59 and name HG2 )) 3.470 1.041 1.041 peak 465 weight 1.00000E+00 volume 3.11239E+04 ppm1 8.171 ppm2 1.674
ASSI { 212} (( resid 61 and name HN )) (( resid 60 and name HA )) 2.658 0.797 0.797 peak 212 weight 1.00000E+00 volume 1.54237E+05 ppm1 7.271 ppm2 2.955
ASSI { 211} (( resid 61 and name HA )) (( resid 61 and name HN )) 3.193 0.958 0.958 peak 211 weight 1.00000E+00 volume 5.13021E+04 ppm1 7.268 ppm2 4.533
ASSI { 213} (( resid 61 and name HG2 )) (( resid 61 and name HN )) 3.403 1.021 1.021 peak 213 weight 1.00000E+00 volume 3.49682E+04 ppm1 7.272 ppm2 2.376
ASSI { 214} (( resid 61 and name HB2 )) (( resid 61 and name HN )) 3.338 1.002 1.002 peak 214 weight 1.00000E+00 volume 3.92502E+04 ppm1 7.269 ppm2 1.836
ASSI { 203} (( resid 61 and name HA )) (( resid 62 and name HN )) 2.652 0.796 0.796 peak 203 weight 1.00000E+00 volume 1.59328E+04 ppm1 8.454 ppm2 4.567
ASSI { 207} (( resid 61 and name HG2 )) (( resid 62 and name HN )) 3.488 1.046 1.046 peak 207 weight 1.00000E+00 volume 3.01947E+04 ppm1 8.461 ppm2 2.406
ASSI { 202} (( resid 62 and name HN )) (( resid 62 and name HA )) 3.256 0.977 0.977 peak 202 weight 1.00000E+00 volume 3.18555E+03 ppm1 8.460 ppm2 3.188
ASSI { 204} (( resid 62 and name HB )) (( resid 62 and name HN )) 3.307 0.992 0.992 peak 204 weight 1.00000E+00 volume 4.03138E+03 ppm1 8.462 ppm2 2.075
ASSI { 205} ( resid 62 and name HG1#) (( resid 62 and name HN )) 2.584 0.775 1.275 peak 205 weight 1.00000E+00 volume 1.59338E+04 ppm1 8.457 ppm2 0.914
ASSI { 370} (( resid 63 and name HN )) ( resid 26 and name HG2#) 3.697 1.109 1.109 peak 370 weight 1.00000E+00 volume 2.12968E+04 ppm1 8.925 ppm2 0.563
ASSI { 112} (( resid 63 and name HN )) (( resid 62 and name HN )) 3.316 0.995 0.995 peak 112 weight 1.00000E+00 volume 4.08493E+04 ppm1 8.919 ppm2 8.478
ASSI { 113} (( resid 63 and name HN )) (( resid 62 and name HA )) 2.634 0.790 0.790 peak 113 weight 1.00000E+00 volume 1.62735E+05 ppm1 8.926 ppm2 3.152
ASSI { 120} (( resid 63 and name HN )) ( resid 62 and name HG1#) 2.930 0.879 0.879 peak 120 weight 1.00000E+00 volume 8.58067E+04 ppm1 8.924 ppm2 0.896
ASSI { 107} (( resid 63 and name HN )) (( resid 63 and name HA1 )) 3.116 0.935 0.935 peak 107 weight 1.00000E+00 volume 5.93185E+04 ppm1 8.919 ppm2 4.336
ASSI { 110} (( resid 63 and name HN )) (( resid 63 and name HA2 )) 2.866 0.860 0.860 peak 110 weight 1.00000E+00 volume 8.19297E+03 ppm1 8.926 ppm2 3.431
ASSI { 118} (( resid 64 and name HN )) (( resid 61 and name HB2 )) 3.142 0.943 0.943 peak 118 weight 1.00000E+00 volume 5.64707E+04 ppm1 7.903 ppm2 1.794
ASSI { 106} (( resid 64 and name HN )) (( resid 63 and name HA1 )) 3.173 0.952 0.952 peak 106 weight 1.00000E+00 volume 5.32562E+04 ppm1 7.895 ppm2 4.362
ASSI { 111} (( resid 64 and name HN )) (( resid 63 and name HN )) 3.460 1.038 1.038 peak 111 weight 1.00000E+00 volume 3.74375E+03 ppm1 7.898 ppm2 8.920
ASSI { 108} (( resid 64 and name HN )) (( resid 64 and name HA2 )) 2.710 0.813 0.813 peak 108 weight 1.00000E+00 volume 1.37030E+05 ppm1 7.896 ppm2 4.286
ASSI { 109} (( resid 64 and name HN )) (( resid 64 and name HA1 )) 2.743 0.823 0.823 peak 109 weight 1.00000E+00 volume 8.06549E+03 ppm1 7.901 ppm2 4.185
ASSI { 99} (( resid 65 and name HN )) (( resid 64 and name HA2 )) 2.977 0.893 0.893 peak 99 weight 1.00000E+00 volume 6.92148E+03 ppm1 8.414 ppm2 4.264
ASSI { 100} (( resid 65 and name HN )) (( resid 64 and name HA1 )) 2.937 0.881 0.881 peak 100 weight 1.00000E+00 volume 4.45327E+03 ppm1 8.418 ppm2 4.159
ASSI { 98} (( resid 65 and name HN )) (( resid 65 and name HA )) 3.559 1.068 1.068 peak 98 weight 1.00000E+00 volume 2.21124E+03 ppm1 8.409 ppm2 4.698
ASSI { 129} (( resid 66 and name HN )) (( resid 65 and name HA )) 2.902 0.870 0.870 peak 129 weight 1.00000E+00 volume 7.95056E+03 ppm1 8.007 ppm2 4.707
ASSI { 130} (( resid 66 and name HN )) (( resid 66 and name HB1 )) 3.080 0.924 0.924 peak 130 weight 1.00000E+00 volume 6.36212E+04 ppm1 8.011 ppm2 1.795
ASSI { 123} (( resid 67 and name HN )) (( resid 66 and name HA )) 2.774 0.832 0.832 peak 123 weight 1.00000E+00 volume 8.96102E+03 ppm1 8.944 ppm2 5.290
ASSI { 124} (( resid 67 and name HN )) (( resid 66 and name HB2 )) 3.329 0.999 0.999 peak 124 weight 1.00000E+00 volume 3.99554E+04 ppm1 8.942 ppm2 1.641
ASSI { 121} ( resid 67 and name HD# ) (( resid 67 and name HN )) 3.127 0.938 0.938 peak 121 weight 1.00000E+00 volume 5.81616E+04 ppm1 8.930 ppm2 6.588
ASSI { 122} (( resid 67 and name HN )) (( resid 67 and name HA )) 3.215 0.965 0.965 peak 122 weight 1.00000E+00 volume 3.61300E+03 ppm1 8.933 ppm2 5.946
ASSI { 95} ( resid 67 and name HD# ) (( resid 68 and name HN )) 3.195 0.959 0.959 peak 95 weight 1.00000E+00 volume 3.83538E+03 ppm1 9.197 ppm2 6.624
ASSI { 94} (( resid 68 and name HN )) (( resid 67 and name HA )) 3.284 0.985 0.985 peak 94 weight 1.00000E+00 volume 5.16268E+03 ppm1 9.192 ppm2 5.948
ASSI { 93} (( resid 68 and name HN )) (( resid 68 and name HA )) 3.604 1.081 1.081 peak 93 weight 1.00000E+00 volume 2.89984E+03 ppm1 9.193 ppm2 5.428
ASSI { 85} (( resid 69 and name HN )) (( resid 68 and name HA )) 2.816 0.845 0.845 peak 85 weight 1.00000E+00 volume 1.08885E+05 ppm1 8.746 ppm2 5.360
ASSI { 84} (( resid 69 and name HN )) (( resid 69 and name HA )) 3.260 0.978 0.978 peak 84 weight 1.00000E+00 volume 4.52938E+04 ppm1 8.745 ppm2 4.806
ASSI { 86} (( resid 69 and name HN )) (( resid 69 and name HB1 )) 3.076 0.923 0.923 peak 86 weight 1.00000E+00 volume 6.40927E+04 ppm1 8.751 ppm2 4.045
ASSI { 91} (( resid 69 and name HN )) ( resid 74 and name HD2#) 3.570 1.071 1.071 peak 91 weight 1.00000E+00 volume 3.46834E+03 ppm1 8.752 ppm2 0.426
ASSI { 76} (( resid 71 and name HN )) (( resid 71 and name HA )) 3.296 0.989 0.989 peak 76 weight 1.00000E+00 volume 4.08872E+03 ppm1 7.604 ppm2 4.684
ASSI { 71} (( resid 72 and name HN )) (( resid 71 and name HN )) 2.928 0.878 1.378 peak 71 weight 1.00000E+00 volume 8.62687E+04 ppm1 7.907 ppm2 7.601
ASSI { 72} (( resid 72 and name HN )) (( resid 71 and name HA )) 3.288 0.986 0.986 peak 72 weight 1.00000E+00 volume 3.48155E+03 ppm1 7.922 ppm2 4.724
ASSI { 77} (( resid 72 and name HA1 )) (( resid 72 and name HN )) 3.052 0.915 0.915 peak 77 weight 1.00000E+00 volume 5.99810E+03 ppm1 7.911 ppm2 4.036
ASSI { 78} (( resid 72 and name HA2 )) (( resid 72 and name HN )) 2.963 0.889 0.889 peak 78 weight 1.00000E+00 volume 4.76938E+03 ppm1 7.912 ppm2 3.328
ASSI { 70} (( resid 73 and name HN )) (( resid 72 and name HN )) 3.230 0.969 0.969 peak 70 weight 1.00000E+00 volume 4.78193E+04 ppm1 7.906 ppm2 7.407
ASSI { 67} (( resid 73 and name HN )) (( resid 73 and name HB2 )) 2.835 0.851 0.851 peak 67 weight 1.00000E+00 volume 7.55438E+03 ppm1 7.387 ppm2 1.878
ASSI { 79} (( resid 73 and name HN )) (( resid 73 and name HA )) 3.082 0.925 0.925 peak 79 weight 1.00000E+00 volume 6.32693E+03 ppm1 7.385 ppm2 4.224
ASSI { 64} (( resid 74 and name HN )) (( resid 73 and name HG2 )) 3.605 1.081 1.081 peak 64 weight 1.00000E+00 volume 4.11220E+03 ppm1 8.395 ppm2 2.279
!5.5 Bound!
ASSI { 62} (( resid 74 and name HN )) ( resid 74 and name HD1#) 2.957 0.887 2.543 peak 62 weight 1.00000E+00 volume 8.12458E+04 ppm1 8.389 ppm2 1.217
ASSI { 54} (( resid 75 and name HN )) (( resid 74 and name HA )) 3.028 0.908 0.908 peak 54 weight 1.00000E+00 volume 5.96368E+03 ppm1 9.005 ppm2 4.645
ASSI { 159} (( resid 50 and name HN )) (( resid 36 and name HA )) 3.594 1.078 1.078 peak 159 weight 1.00000E+00 volume 1.04846E+04 ppm1 8.163 ppm2 5.354
ASSI { 216} (( resid 58 and name HN )) (( resid 54 and name HA )) 3.231 0.969 0.969 peak 216 weight 1.00000E+00 volume 9.05931E+03 ppm1 8.223 ppm2 3.665
ASSI { 51} (( resid 76 and name HN )) (( resid 75 and name HA )) 2.955 0.886 0.886 peak 51 weight 1.00000E+00 volume 8.16512E+04 ppm1 6.114 ppm2 4.234
ASSI { 53} (( resid 76 and name HN )) ( resid 75 and name HD1#) 2.939 0.882 0.882 peak 53 weight 1.00000E+00 volume 6.04809E+03 ppm1 6.108 ppm2 0.732
ASSI { 80} (( resid 76 and name HN )) (( resid 76 and name HA )) 3.465 1.039 1.039 peak 80 weight 1.00000E+00 volume 3.14185E+04 ppm1 6.101 ppm2 5.455
ASSI { 46} (( resid 77 and name HN )) (( resid 76 and name HA )) 2.712 0.814 0.814 peak 46 weight 1.00000E+00 volume 1.36564E+05 ppm1 8.194 ppm2 5.480
ASSI { 47} (( resid 77 and name HN )) ( resid 76 and name HD# ) 3.268 0.980 0.980 peak 47 weight 1.00000E+00 volume 4.46086E+04 ppm1 8.199 ppm2 6.838
ASSI { 48} (( resid 77 and name HN )) (( resid 76 and name HB2 )) 3.116 0.935 0.935 peak 48 weight 1.00000E+00 volume 5.93272E+04 ppm1 8.194 ppm2 2.788
ASSI { 81} (( resid 77 and name HN )) (( resid 77 and name HA )) 3.505 1.052 1.052 peak 81 weight 1.00000E+00 volume 3.01626E+03 ppm1 8.188 ppm2 4.279
ASSI { 400} (( resid 78 and name HN )) ( resid 76 and name HE# ) 3.545 1.063 1.563 peak 400 weight 1.00000E+00 volume 2.73790E+04 ppm1 8.453 ppm2 7.537
ASSI { 386} (( resid 78 and name HN )) (( resid 77 and name HA )) 2.275 0.555 0.683 peak 386 weight 1.00000E+00 volume 3.91651E+05 ppm1 8.449 ppm2 4.277
ASSI { 404} (( resid 78 and name HN )) ( resid 77 and name HE# ) 3.222 0.967 1.467 peak 404 weight 1.00000E+00 volume 4.85347E+04 ppm1 8.448 ppm2 2.079
ASSI { 388} (( resid 79 and name HN )) (( resid 79 and name HA )) 2.506 0.752 0.752 peak 388 weight 1.00000E+00 volume 1.82143E+04 ppm1 8.988 ppm2 4.279
ASSI { 394} (( resid 79 and name HB2 )) (( resid 79 and name HN )) 2.988 0.896 0.896 peak 394 weight 1.00000E+00 volume 5.76972E+03 ppm1 8.989 ppm2 2.117
ASSI { 393} (( resid 79 and name HB2 )) (( resid 80 and name HN )) 3.139 0.942 0.942 peak 393 weight 1.00000E+00 volume 5.73845E+03 ppm1 8.076 ppm2 2.095
!5.5 Bound!
ASSI { 157} (( resid 51 and name HN )) (( resid 54 and name HN )) 3.407 1.022 2.093 peak 157 weight 1.00000E+00 volume 1.51047E+04 ppm1 8.562 ppm2 7.700
ASSI { 380} (( resid 80 and name HN )) (( resid 79 and name HN )) 3.074 0.922 0.922 peak 380 weight 1.00000E+00 volume 5.95140E+03 ppm1 8.082 ppm2 8.984
ASSI { 397} (( resid 80 and name HN )) (( resid 79 and name HG1 )) 2.703 0.811 0.811 peak 397 weight 1.00000E+00 volume 1.05593E+04 ppm1 8.079 ppm2 1.742
ASSI { 383} (( resid 80 and name HA )) (( resid 80 and name HN )) 2.905 0.871 0.871 peak 383 weight 1.00000E+00 volume 9.05032E+04 ppm1 8.077 ppm2 3.939
ASSI { 387} (( resid 80 and name HN )) (( resid 80 and name HB )) 2.681 0.804 0.804 peak 387 weight 1.00000E+00 volume 1.02363E+04 ppm1 8.075 ppm2 4.054
ASSI { 395} (( resid 80 and name HN )) ( resid 80 and name HG2#) 2.899 0.870 0.870 peak 395 weight 1.00000E+00 volume 8.42305E+03 ppm1 8.077 ppm2 1.236
ASSI { 379} (( resid 81 and name HN )) (( resid 80 and name HN )) 3.133 0.940 0.940 peak 379 weight 1.00000E+00 volume 6.05625E+03 ppm1 7.483 ppm2 8.089
ASSI { 381} (( resid 81 and name HN )) (( resid 81 and name HA )) 2.783 0.835 0.835 peak 381 weight 1.00000E+00 volume 1.17006E+05 ppm1 7.487 ppm2 4.071
ASSI { 382} (( resid 81 and name HN )) ( resid 81 and name HB# ) 2.621 0.786 0.786 peak 382 weight 1.00000E+00 volume 1.67751E+05 ppm1 7.491 ppm2 1.410
ASSI { 241} (( resid 81 and name HN )) (( resid 82 and name HN )) 3.043 0.913 0.913 peak 241 weight 1.00000E+00 volume 6.84636E+04 ppm1 8.927 ppm2 7.479
ASSI { 378} (( resid 81 and name HN )) (( resid 82 and name HN )) 2.967 0.890 0.890 peak 378 weight 1.00000E+00 volume 6.47876E+03 ppm1 7.490 ppm2 8.940
ASSI { 240} (( resid 82 and name HN )) ( resid 81 and name HB# ) 2.805 0.842 0.842 peak 240 weight 1.00000E+00 volume 1.11485E+05 ppm1 8.925 ppm2 1.415
ASSI { 239} (( resid 82 and name HN )) (( resid 82 and name HB2 )) 2.725 0.818 0.818 peak 239 weight 1.00000E+00 volume 1.32569E+05 ppm1 8.925 ppm2 2.486
ASSI { 416} (( resid 83 and name HN )) ( resid 81 and name HB# ) 3.458 1.037 1.037 peak 416 weight 1.00000E+00 volume 3.17909E+04 ppm1 8.102 ppm2 1.398
ASSI { 417} (( resid 83 and name HN )) (( resid 82 and name HB1 )) 3.158 0.947 0.947 peak 417 weight 1.00000E+00 volume 4.41089E+03 ppm1 8.101 ppm2 2.870
ASSI { 406} (( resid 83 and name HN )) (( resid 83 and name HA )) 2.919 0.876 0.876 peak 406 weight 1.00000E+00 volume 8.79188E+04 ppm1 8.103 ppm2 3.958
!5.5 Bound!
ASSI { 410} (( resid 84 and name HN )) (( resid 81 and name HA )) 3.169 0.951 2.331 peak 410 weight 1.00000E+00 volume 5.36555E+04 ppm1 7.237 ppm2 4.093
ASSI { 407} (( resid 84 and name HN )) (( resid 83 and name HN )) 2.877 0.863 0.863 peak 407 weight 1.00000E+00 volume 9.58114E+04 ppm1 7.233 ppm2 8.101
ASSI { 409} (( resid 84 and name HN )) (( resid 84 and name HA )) 2.830 0.849 0.849 peak 409 weight 1.00000E+00 volume 1.05833E+05 ppm1 7.233 ppm2 4.223
ASSI { 412} (( resid 84 and name HN )) ( resid 84 and name HB# ) 2.424 0.704 0.727 peak 412 weight 1.00000E+00 volume 2.67913E+05 ppm1 7.234 ppm2 1.357
ASSI { 408} (( resid 84 and name HN )) (( resid 85 and name HN )) 2.787 0.836 0.836 peak 408 weight 1.00000E+00 volume 1.15893E+05 ppm1 7.234 ppm2 7.132
ASSI { 426} (( resid 85 and name HN )) ( resid 84 and name HB# ) 2.972 0.892 0.892 peak 426 weight 1.00000E+00 volume 7.89292E+03 ppm1 7.135 ppm2 1.358
ASSI { 420} (( resid 85 and name HN )) (( resid 85 and name HA )) 3.153 0.946 0.946 peak 420 weight 1.00000E+00 volume 5.53038E+04 ppm1 7.138 ppm2 4.413
ASSI { 423} (( resid 85 and name HN )) (( resid 85 and name HB2 )) 2.846 0.854 0.854 peak 423 weight 1.00000E+00 volume 8.91141E+03 ppm1 7.137 ppm2 2.150
ASSI { 427} (( resid 85 and name HN )) (( resid 85 and name HB1 )) 3.082 0.925 0.925 peak 427 weight 1.00000E+00 volume 6.33537E+04 ppm1 7.134 ppm2 1.840
ASSI { 692} (( resid 85 and name HA )) (( resid 85 and name HD21)) 3.369 1.011 1.011 peak 692 weight 1.00000E+00 volume 3.71307E+04 ppm1 7.534 ppm2 4.491
ASSI { 693} (( resid 85 and name HB2 )) (( resid 85 and name HD21)) 3.589 1.077 1.077 peak 693 weight 1.00000E+00 volume 2.54175E+04 ppm1 7.538 ppm2 2.253
ASSI { 422} (( resid 86 and name HN )) (( resid 82 and name HA )) 3.628 1.088 1.088 peak 422 weight 1.00000E+00 volume 2.84839E+03 ppm1 7.810 ppm2 4.909
ASSI { 419} (( resid 86 and name HN )) (( resid 85 and name HN )) 2.806 0.842 0.842 peak 419 weight 1.00000E+00 volume 1.11316E+05 ppm1 7.135 ppm2 7.823
ASSI { 424} (( resid 86 and name HN )) (( resid 85 and name HB2 )) 3.300 0.990 0.990 peak 424 weight 1.00000E+00 volume 4.34045E+03 ppm1 7.831 ppm2 2.179
ASSI { 428} (( resid 86 and name HN )) (( resid 85 and name HB1 )) 3.075 0.922 0.922 peak 428 weight 1.00000E+00 volume 6.80084E+03 ppm1 7.825 ppm2 1.843
ASSI { 656} (( resid 86 and name HN )) (( resid 85 and name HN )) 2.645 0.794 0.794 peak 656 weight 1.00000E+00 volume 1.09941E+04 ppm1 7.826 ppm2 7.140
ASSI { 421} (( resid 86 and name HN )) (( resid 86 and name HA )) 3.042 0.913 0.913 peak 421 weight 1.00000E+00 volume 5.20666E+03 ppm1 7.816 ppm2 4.472
ASSI { 429} ( resid 86 and name HE# ) (( resid 86 and name HN )) 3.024 0.907 0.907 peak 429 weight 1.00000E+00 volume 7.10555E+04 ppm1 7.825 ppm2 5.948
ASSI { 651} (( resid 86 and name HN )) ( resid 87 and name HG2#) 3.083 0.925 0.925 peak 651 weight 1.00000E+00 volume 6.32736E+04 ppm1 7.827 ppm2 1.104
ASSI { 648} (( resid 87 and name HN )) (( resid 86 and name HA )) 2.715 0.814 0.814 peak 648 weight 1.00000E+00 volume 1.25281E+04 ppm1 8.582 ppm2 4.521
ASSI { 652} (( resid 87 and name HN )) ( resid 87 and name HG2#) 3.039 0.912 0.912 peak 652 weight 1.00000E+00 volume 6.89730E+04 ppm1 8.586 ppm2 1.160
ASSI { 660} (( resid 88 and name HN )) (( resid 88 and name HB1 )) 2.743 0.823 0.823 peak 660 weight 1.00000E+00 volume 1.16210E+04 ppm1 8.944 ppm2 3.680
ASSI { 661} (( resid 88 and name HN )) (( resid 88 and name HB2 )) 2.764 0.829 0.829 peak 661 weight 1.00000E+00 volume 1.21838E+05 ppm1 8.951 ppm2 3.812
ASSI { 642} (( resid 89 and name HN )) (( resid 88 and name HA )) 3.192 0.958 0.958 peak 642 weight 1.00000E+00 volume 5.13600E+04 ppm1 8.292 ppm2 4.970
ASSI { 643} (( resid 89 and name HN )) (( resid 88 and name HB1 )) 2.579 0.774 0.774 peak 643 weight 1.00000E+00 volume 1.84455E+05 ppm1 8.294 ppm2 3.672
ASSI { 641} (( resid 89 and name HN )) (( resid 89 and name HA )) 3.171 0.951 0.951 peak 641 weight 1.00000E+00 volume 4.22922E+03 ppm1 8.291 ppm2 4.492
ASSI { 644} (( resid 89 and name HN )) ( resid 89 and name HB# ) 2.903 0.871 0.871 peak 644 weight 1.00000E+00 volume 9.08624E+04 ppm1 8.300 ppm2 1.257
ASSI { 639} ( resid 89 and name HB# ) (( resid 90 and name HN )) 2.932 0.880 0.880 peak 639 weight 1.00000E+00 volume 7.00393E+03 ppm1 8.021 ppm2 1.257
ASSI { 640} (( resid 89 and name HN )) (( resid 90 and name HN )) 3.261 0.978 0.978 peak 640 weight 1.00000E+00 volume 4.03642E+03 ppm1 8.295 ppm2 8.005
ASSI { 638} (( resid 90 and name HN )) (( resid 89 and name HA )) 2.739 0.822 0.822 peak 638 weight 1.00000E+00 volume 1.04558E+04 ppm1 8.020 ppm2 4.476
ASSI { 637} (( resid 90 and name HB2 )) (( resid 91 and name HN )) 2.772 0.832 0.832 peak 637 weight 1.00000E+00 volume 1.19802E+05 ppm1 8.315 ppm2 3.863
OR { 637} (( resid 90 and name HB1 )) (( resid 91 and name HN ))
ASSI { 635} (( resid 91 and name HN )) (( resid 90 and name HA )) 3.056 0.917 0.917 peak 635 weight 1.00000E+00 volume 6.67255E+04 ppm1 8.315 ppm2 4.435
ASSI { 634} (( resid 91 and name HA2 )) (( resid 91 and name HN )) 2.636 0.791 0.791 peak 634 weight 1.00000E+00 volume 1.26846E+04 ppm1 8.314 ppm2 3.966
ASSI { 636} (( resid 91 and name HA2 )) (( resid 92 and name HN )) 3.226 0.968 0.968 peak 636 weight 1.00000E+00 volume 4.29858E+03 ppm1 8.149 ppm2 3.982
ASSI { 627} (( resid 92 and name HA )) (( resid 93 and name HN )) 2.978 0.894 0.894 peak 627 weight 1.00000E+00 volume 8.28446E+03 ppm1 8.046 ppm2 4.466
ASSI { 624} (( resid 93 and name HN )) (( resid 93 and name HB )) 3.591 1.077 1.077 peak 624 weight 1.00000E+00 volume 2.53579E+04 ppm1 8.049 ppm2 2.049
ASSI { 625} ( resid 93 and name HG1#) (( resid 93 and name HN )) 3.130 0.939 0.939 peak 625 weight 1.00000E+00 volume 6.64830E+03 ppm1 8.045 ppm2 0.862
ASSI { 626} (( resid 93 and name HN )) (( resid 93 and name HA )) 3.830 1.149 1.149 peak 626 weight 1.00000E+00 volume 2.30897E+03 ppm1 8.047 ppm2 4.137
ASSI { 628} (( resid 93 and name HN )) (( resid 95 and name HD22)) 3.541 1.062 1.062 peak 628 weight 1.00000E+00 volume 2.70686E+03 ppm1 8.044 ppm2 6.810
ASSI { 622} (( resid 94 and name HN )) (( resid 93 and name HA )) 2.869 0.861 0.861 peak 622 weight 1.00000E+00 volume 9.74853E+04 ppm1 8.224 ppm2 4.088
ASSI { 623} (( resid 94 and name HN )) ( resid 94 and name HB# ) 2.945 0.884 0.884 peak 623 weight 1.00000E+00 volume 8.32259E+04 ppm1 8.223 ppm2 1.315
ASSI { 619} (( resid 95 and name HN )) ( resid 94 and name HB# ) 3.771 1.131 1.131 peak 619 weight 1.00000E+00 volume 2.75047E+03 ppm1 8.197 ppm2 1.314
ASSI { 621} (( resid 95 and name HN )) (( resid 94 and name HA )) 2.966 0.890 0.890 peak 621 weight 1.00000E+00 volume 7.97663E+04 ppm1 8.200 ppm2 4.232
ASSI { 618} (( resid 95 and name HN )) (( resid 95 and name HB1 )) 3.518 1.055 1.055 peak 618 weight 1.00000E+00 volume 2.86776E+04 ppm1 8.203 ppm2 2.787
OR { 618} (( resid 95 and name HN )) (( resid 95 and name HB2 ))
ASSI { 620} (( resid 95 and name HN )) (( resid 95 and name HA )) 3.287 0.986 0.986 peak 620 weight 1.00000E+00 volume 4.39120E+03 ppm1 8.198 ppm2 4.618
ASSI { 691} (( resid 95 and name HA )) (( resid 95 and name HD21)) 3.303 0.991 0.991 peak 691 weight 1.00000E+00 volume 4.18475E+04 ppm1 7.581 ppm2 4.691
ASSI { 615} (( resid 95 and name HA )) (( resid 96 and name HN )) 3.129 0.939 0.939 peak 615 weight 1.00000E+00 volume 6.80435E+03 ppm1 8.166 ppm2 4.624
ASSI { 617} (( resid 96 and name HN )) (( resid 95 and name HB2 )) 3.596 1.079 1.079 peak 617 weight 1.00000E+00 volume 3.14264E+03 ppm1 8.162 ppm2 2.779
OR { 617} (( resid 96 and name HN )) (( resid 95 and name HB1 ))
ASSI { 616} (( resid 96 and name HN )) ( resid 96 and name HB# ) 2.994 0.898 0.898 peak 616 weight 1.00000E+00 volume 9.68806E+03 ppm1 8.164 ppm2 1.360
ASSI { 613} (( resid 97 and name HN )) (( resid 96 and name HA )) 2.389 0.669 0.717 peak 613 weight 1.00000E+00 volume 2.92316E+05 ppm1 8.271 ppm2 4.228
ASSI { 605} (( resid 97 and name HN )) (( resid 97 and name HB2 )) 3.240 0.972 0.972 peak 605 weight 1.00000E+00 volume 3.97640E+03 ppm1 8.271 ppm2 1.904
ASSI { 606} (( resid 97 and name HN )) (( resid 97 and name HB1 )) 2.947 0.884 0.884 peak 606 weight 1.00000E+00 volume 6.99953E+03 ppm1 8.271 ppm2 2.003
ASSI { 607} (( resid 97 and name HN )) (( resid 97 and name HG2 )) 3.376 1.013 1.013 peak 607 weight 1.00000E+00 volume 4.47803E+03 ppm1 8.272 ppm2 2.383
OR { 607} (( resid 97 and name HN )) (( resid 97 and name HG1 ))
ASSI { 609} (( resid 98 and name HN )) (( resid 95 and name HA )) 3.345 1.003 1.003 peak 609 weight 1.00000E+00 volume 3.88101E+04 ppm1 7.940 ppm2 4.639
ASSI { 608} (( resid 98 and name HN )) (( resid 97 and name HG1 )) 3.554 1.066 1.066 peak 608 weight 1.00000E+00 volume 2.69798E+04 ppm1 7.937 ppm2 2.406
OR { 608} (( resid 98 and name HN )) (( resid 97 and name HG2 ))
ASSI { 610} (( resid 98 and name HN )) (( resid 97 and name HA )) 3.143 0.943 0.943 peak 610 weight 1.00000E+00 volume 5.64117E+04 ppm1 7.938 ppm2 4.390
ASSI { 611} (( resid 98 and name HN )) (( resid 98 and name HB )) 3.174 0.952 0.952 peak 611 weight 1.00000E+00 volume 5.31311E+04 ppm1 7.938 ppm2 3.548
ASSI { 599} (( resid 99 and name HN )) ( resid 99 and name HB# ) 2.870 0.861 0.861 peak 599 weight 1.00000E+00 volume 9.72961E+04 ppm1 8.177 ppm2 1.369
ASSI { 597} (( resid 100 and name HN )) (( resid 99 and name HA )) 3.196 0.959 0.959 peak 597 weight 1.00000E+00 volume 3.98406E+03 ppm1 8.228 ppm2 4.235
ASSI { 600} (( resid 100 and name HN )) (( resid 100 and name HB2 )) 2.908 0.872 0.872 peak 600 weight 1.00000E+00 volume 6.48659E+03 ppm1 8.229 ppm2 2.730
OR { 600} (( resid 100 and name HN )) (( resid 100 and name HB1 ))
ASSI { 596} (( resid 100 and name HA )) (( resid 101 and name HN )) 3.112 0.934 0.934 peak 596 weight 1.00000E+00 volume 4.42563E+03 ppm1 8.062 ppm2 4.543
ASSI { 601} (( resid 101 and name HN )) (( resid 100 and name HB1 )) 3.664 1.099 1.099 peak 601 weight 1.00000E+00 volume 2.24469E+04 ppm1 8.065 ppm2 2.724
OR { 601} (( resid 101 and name HN )) (( resid 100 and name HB2 ))
ASSI { 595} (( resid 101 and name HN )) (( resid 101 and name HA )) 4.426 1.328 1.328 peak 595 weight 1.00000E+00 volume 7.22703E+03 ppm1 8.062 ppm2 4.246
ASSI { 602} (( resid 101 and name HN )) (( resid 101 and name HB2 )) 2.833 0.850 0.850 peak 602 weight 1.00000E+00 volume 6.58346E+03 ppm1 8.064 ppm2 1.776
OR { 602} (( resid 101 and name HN )) (( resid 101 and name HB1 ))
ASSI { 603} (( resid 101 and name HG2 )) (( resid 101 and name HN )) 3.595 1.078 1.078 peak 603 weight 1.00000E+00 volume 2.70972E+03 ppm1 8.068 ppm2 1.402
ASSI { 591} (( resid 103 and name HA )) (( resid 103 and name HN )) 2.732 0.820 0.820 peak 591 weight 1.00000E+00 volume 1.05962E+04 ppm1 8.014 ppm2 4.481
ASSI { 593} (( resid 103 and name HB2 )) (( resid 103 and name HN )) 2.817 0.845 0.845 peak 593 weight 1.00000E+00 volume 1.08837E+05 ppm1 8.014 ppm2 3.850
OR { 593} (( resid 103 and name HB1 )) (( resid 103 and name HN ))
ASSI { 586} (( resid 103 and name HA )) (( resid 104 and name HN )) 2.806 0.842 0.842 peak 586 weight 1.00000E+00 volume 1.11317E+05 ppm1 8.005 ppm2 4.428
ASSI { 590} (( resid 104 and name HN )) (( resid 101 and name HG2 )) 3.244 0.973 0.973 peak 590 weight 1.00000E+00 volume 4.85724E+03 ppm1 8.017 ppm2 1.495
ASSI { 588} (( resid 104 and name HN )) (( resid 103 and name HB2 )) 2.925 0.877 0.877 peak 588 weight 1.00000E+00 volume 5.76496E+03 ppm1 8.011 ppm2 3.907
OR { 588} (( resid 104 and name HN )) (( resid 103 and name HB1 ))
ASSI { 594} ( resid 104 and name HG2#) (( resid 103 and name HN )) 2.876 0.863 0.863 peak 594 weight 1.00000E+00 volume 9.61027E+04 ppm1 8.018 ppm2 1.257
ASSI { 587} (( resid 104 and name HA )) (( resid 104 and name HN )) 2.909 0.873 0.873 peak 587 weight 1.00000E+00 volume 8.97006E+04 ppm1 8.006 ppm2 4.258
ASSI { 584} (( resid 105 and name HN )) ( resid 105 and name HB# ) 3.088 0.926 0.926 peak 584 weight 1.00000E+00 volume 6.26959E+04 ppm1 8.091 ppm2 1.346
ASSI { 581} (( resid 106 and name HN )) (( resid 105 and name HA )) 2.775 0.832 0.832 peak 581 weight 1.00000E+00 volume 1.14751E+04 ppm1 8.162 ppm2 4.290
ASSI { 582} (( resid 106 and name HN )) (( resid 106 and name HB2 )) 3.412 1.023 1.023 peak 582 weight 1.00000E+00 volume 2.16950E+03 ppm1 8.157 ppm2 1.791
ASSI { 583} (( resid 106 and name HN )) (( resid 106 and name HG2 )) 3.899 1.170 1.170 peak 583 weight 1.00000E+00 volume 1.54718E+04 ppm1 8.151 ppm2 1.587
ASSI { 579} (( resid 106 and name HA )) (( resid 107 and name HN )) 2.741 0.822 0.822 peak 579 weight 1.00000E+00 volume 1.27738E+04 ppm1 8.089 ppm2 4.348
ASSI { 580} (( resid 107 and name HB )) (( resid 107 and name HN )) 3.534 1.060 1.060 peak 580 weight 1.00000E+00 volume 3.72100E+03 ppm1 8.091 ppm2 4.134
ASSI { 577} (( resid 108 and name HN )) (( resid 107 and name HA )) 2.742 0.823 0.823 peak 577 weight 1.00000E+00 volume 1.27712E+05 ppm1 8.145 ppm2 4.282
ASSI { 578} (( resid 108 and name HN )) (( resid 108 and name HB )) 3.055 0.917 0.917 peak 578 weight 1.00000E+00 volume 6.67846E+04 ppm1 8.144 ppm2 1.836
ASSI { 575} (( resid 109 and name HN )) (( resid 108 and name HA )) 2.781 0.834 0.834 peak 575 weight 1.00000E+00 volume 1.17543E+05 ppm1 8.168 ppm2 4.229
ASSI { 576} (( resid 109 and name HN )) (( resid 109 and name HB )) 3.418 1.025 1.025 peak 576 weight 1.00000E+00 volume 3.40967E+04 ppm1 8.168 ppm2 4.038
ASSI { 527} (( resid 111 and name HN )) (( resid 110 and name HA )) 2.810 0.843 0.843 peak 527 weight 1.00000E+00 volume 1.10279E+05 ppm1 8.024 ppm2 4.425
ASSI { 526} (( resid 111 and name HA )) (( resid 112 and name HN )) 3.325 0.998 0.998 peak 526 weight 1.00000E+00 volume 4.01973E+04 ppm1 8.273 ppm2 4.323
ASSI { 525} (( resid 112 and name HA1 )) (( resid 112 and name HN )) 2.842 0.853 0.853 peak 525 weight 1.00000E+00 volume 1.03134E+05 ppm1 8.271 ppm2 3.936
OR { 525} (( resid 112 and name HA2 )) (( resid 112 and name HN ))
ASSI { 269} (( resid 113 and name HN )) (( resid 112 and name HA2 )) 2.904 0.871 0.871 peak 269 weight 1.00000E+00 volume 9.06271E+04 ppm1 8.023 ppm2 3.920
ASSI { 270} ( resid 113 and name HB# ) (( resid 113 and name HN )) 3.391 1.017 1.017 peak 270 weight 1.00000E+00 volume 3.57619E+04 ppm1 8.014 ppm2 1.348
ASSI { 271} (( resid 113 and name HN )) (( resid 113 and name HA )) 3.453 1.036 1.036 peak 271 weight 1.00000E+00 volume 3.20421E+04 ppm1 8.037 ppm2 4.389
ASSI { 524} (( resid 114 and name HN )) (( resid 113 and name HA )) 3.064 0.919 0.919 peak 524 weight 1.00000E+00 volume 8.10750E+03 ppm1 8.108 ppm2 4.334
ASSI { 523} (( resid 116 and name HN )) (( resid 115 and name HA )) 3.202 0.960 0.960 peak 523 weight 1.00000E+00 volume 5.15101E+03 ppm1 8.320 ppm2 4.330
ASSI { 522} (( resid 116 and name HA2 )) (( resid 116 and name HN )) 3.194 0.958 0.958 peak 522 weight 1.00000E+00 volume 6.73265E+03 ppm1 8.319 ppm2 3.996
OR { 522} (( resid 116 and name HA1 )) (( resid 116 and name HN ))
ASSI { 520} (( resid 117 and name HN )) (( resid 117 and name HA )) 2.344 0.624 0.703 peak 520 weight 1.00000E+00 volume 3.11108E+04 ppm1 8.561 ppm2 4.674
ASSI { 521} (( resid 117 and name HB2 )) (( resid 117 and name HN )) 2.504 0.751 0.751 peak 521 weight 1.00000E+00 volume 2.20311E+05 ppm1 8.558 ppm2 3.860
ASSI { 519} (( resid 118 and name HN )) ( resid 118 and name HB# ) 2.800 0.840 0.840 peak 519 weight 1.00000E+00 volume 3.43131E+03 ppm1 8.309 ppm2 1.321
ASSI { 517} (( resid 119 and name HN )) (( resid 118 and name HA )) 3.094 0.928 0.928 peak 517 weight 1.00000E+00 volume 6.19497E+04 ppm1 8.078 ppm2 4.316
ASSI { 518} (( resid 119 and name HN )) (( resid 119 and name HB1 )) 3.388 1.016 1.016 peak 518 weight 1.00000E+00 volume 3.05985E+03 ppm1 8.079 ppm2 3.701
ASSI { 515} (( resid 120 and name HN )) (( resid 119 and name HA )) 3.514 1.054 1.054 peak 515 weight 1.00000E+00 volume 5.72334E+03 ppm1 8.136 ppm2 4.376
ASSI { 516} (( resid 120 and name HN )) ( resid 120 and name HD# ) 3.339 1.002 1.002 peak 516 weight 1.00000E+00 volume 3.94863E+03 ppm1 8.134 ppm2 7.265
ASSI { 514} (( resid 121 and name HA )) (( resid 122 and name HN )) 3.403 1.021 1.021 peak 514 weight 1.00000E+00 volume 3.50045E+04 ppm1 7.879 ppm2 4.618
ASSI { 513} (( resid 122 and name HA1 )) (( resid 122 and name HN )) 3.124 0.937 0.937 peak 513 weight 1.00000E+00 volume 5.84638E+04 ppm1 7.881 ppm2 3.891
OR { 513} (( resid 122 and name HA2 )) (( resid 122 and name HN ))
ASSI { 509} (( resid 124 and name HN )) (( resid 123 and name HA )) 3.342 1.003 1.003 peak 509 weight 1.00000E+00 volume 5.82054E+03 ppm1 8.177 ppm2 4.389
ASSI { 510} (( resid 124 and name HN )) ( resid 124 and name HB# ) 2.937 0.881 0.881 peak 510 weight 1.00000E+00 volume 4.94265E+03 ppm1 8.177 ppm2 1.360
ASSI { 507} (( resid 124 and name HA )) (( resid 125 and name HN )) 3.329 0.999 0.999 peak 507 weight 1.00000E+00 volume 3.20038E+03 ppm1 8.237 ppm2 4.326
ASSI { 508} (( resid 125 and name HN )) ( resid 124 and name HB# ) 3.510 1.053 1.053 peak 508 weight 1.00000E+00 volume 3.30085E+03 ppm1 8.222 ppm2 1.346
ASSI { 687} (( resid 125 and name HD21)) (( resid 125 and name HB2 )) 3.395 1.019 1.019 peak 687 weight 1.00000E+00 volume 3.54711E+04 ppm1 7.310 ppm2 2.714
ASSI { 504} (( resid 127 and name HN )) (( resid 127 and name HA )) 2.588 0.776 0.776 peak 504 weight 1.00000E+00 volume 1.33063E+04 ppm1 8.255 ppm2 4.374
ASSI { 505} (( resid 127 and name HN )) ( resid 127 and name HG2#) 3.040 0.912 0.912 peak 505 weight 1.00000E+00 volume 5.33847E+03 ppm1 8.242 ppm2 1.199
ASSI { 506} (( resid 128 and name HN )) (( resid 127 and name HA )) 2.981 0.894 0.894 peak 506 weight 1.00000E+00 volume 7.19852E+03 ppm1 8.118 ppm2 4.326
ASSI { 503} (( resid 129 and name HN )) (( resid 127 and name HB )) 3.048 0.914 0.914 peak 503 weight 1.00000E+00 volume 4.56356E+03 ppm1 8.381 ppm2 4.159
ASSI { 530} (( resid 129 and name HN )) (( resid 129 and name HA )) 3.725 1.117 1.117 peak 530 weight 1.00000E+00 volume 2.03439E+04 ppm1 8.378 ppm2 4.429
ASSI { 501} (( resid 131 and name HN )) (( resid 131 and name HB )) 2.912 0.874 0.874 peak 501 weight 1.00000E+00 volume 8.90228E+04 ppm1 8.160 ppm2 4.322
ASSI { 500} (( resid 134 and name HN )) (( resid 133 and name HA1 )) 2.781 0.834 0.834 peak 500 weight 1.00000E+00 volume 1.09469E+04 ppm1 7.864 ppm2 4.080
ASSI { 498} (( resid 134 and name HN )) (( resid 134 and name HA )) 2.973 0.892 0.892 peak 498 weight 1.00000E+00 volume 8.83258E+03 ppm1 7.861 ppm2 4.303
ASSI { 62} (( resid 2 and name HN )) (( resid 3 and name HN )) 2.594 0.778 0.778 peak 62 weight 1.00000E+00 volume 4.41722E+04 ppm1 8.290
ASSI { 74} (( resid 5 and name HN )) (( resid 6 and name HN )) 3.039 0.912 0.912 peak 74 weight 1.00000E+00 volume 2.53017E+04 ppm1 8.267
ASSI { 63} (( resid 9 and name HN )) (( resid 10 and name HN )) 3.010 0.903 0.903 peak 63 weight 1.00000E+00 volume 1.94740E+05 ppm1 8.408
ASSI { 93} (( resid 22 and name HN )) (( resid 68 and name HN )) 3.416 1.025 1.025 peak 93 weight 1.00000E+00 volume 1.64851E+04 ppm1 7.990
!5.5 bound
ASSI { 95} (( resid 24 and name HN )) (( resid 66 and name HN )) 3.525 1.058 1.975 peak 95 weight 1.00000E+00 volume 1.40306E+05 ppm1 8.266
!5.5 bound!
ASSI { 50} (( resid 30 and name HN )) (( resid 38 and name HN )) 3.156 0.947 2.344 peak 50 weight 1.00000E+00 volume 2.24231E+04 ppm1 8.256
ASSI { 20} (( resid 31 and name HN )) (( resid 30 and name HN )) 3.190 0.957 0.957 peak 20 weight 1.00000E+00 volume 2.55319E+05 ppm1 8.941
ASSI { 16} (( resid 35 and name HN )) (( resid 34 and name HN )) 2.943 0.883 0.883 peak 16 weight 1.00000E+00 volume 3.91021E+04 ppm1 7.870
ASSI { 35} (( resid 53 and name HN )) (( resid 52 and name HN )) 3.404 1.021 1.021 peak 35 weight 1.00000E+00 volume 3.19964E+04 ppm1 8.260
ASSI { 33} (( resid 54 and name HN )) (( resid 53 and name HN )) 3.588 1.076 1.076 peak 33 weight 1.00000E+00 volume 1.90794E+04 ppm1 7.650
ASSI { 71} (( resid 55 and name HN )) (( resid 52 and name HN )) 3.407 1.022 1.022 peak 71 weight 1.00000E+00 volume 1.72246E+05 ppm1 8.953
ASSI { 31} (( resid 55 and name HN )) (( resid 54 and name HN )) 3.499 1.050 1.050 peak 31 weight 1.00000E+00 volume 1.58238E+04 ppm1 8.404
ASSI { 30} (( resid 56 and name HN )) (( resid 54 and name HN )) 3.671 1.101 1.101 peak 30 weight 1.00000E+00 volume 1.08588E+05 ppm1 7.753
ASSI { 28} (( resid 56 and name HN )) (( resid 55 and name HN )) 3.194 0.958 0.958 peak 28 weight 1.00000E+00 volume 5.55950E+04 ppm1 7.750
ASSI { 24} (( resid 57 and name HN )) (( resid 56 and name HN )) 3.173 0.952 0.952 peak 24 weight 1.00000E+00 volume 1.44499E+05 ppm1 7.747
ASSI { 27} (( resid 57 and name HN )) (( resid 59 and name HN )) 3.797 1.139 1.139 peak 27 weight 1.00000E+00 volume 1.62623E+04 ppm1 8.173
ASSI { 21} (( resid 58 and name HN )) (( resid 57 and name HN )) 3.179 0.954 0.954 peak 21 weight 1.00000E+00 volume 9.56554E+04 ppm1 8.203
ASSI { 22} (( resid 58 and name HN )) (( resid 59 and name HN )) 3.319 0.996 0.996 peak 22 weight 1.00000E+00 volume 2.01311E+05 ppm1 8.206
ASSI { 14} (( resid 63 and name HN )) (( resid 64 and name HN )) 2.914 0.874 0.874 peak 14 weight 1.00000E+00 volume 4.39560E+05 ppm1 8.936
ASSI { 89} (( resid 67 and name HN )) (( resid 75 and name HN )) 3.608 1.082 1.582 peak 89 weight 1.00000E+00 volume 9.63231E+03 ppm1 8.971
ASSI { 73} (( resid 70 and name HN )) ( resid 70 and name HE2#) 3.652 1.096 1.096 peak 73 weight 1.00000E+00 volume 1.35672E+04 ppm1 9.514
ASSI { 49} (( resid 71 and name HN )) (( resid 70 and name HN )) 3.461 1.038 1.038 peak 49 weight 1.00000E+00 volume 1.30955E+04 ppm1 9.500
ASSI { 91} (( resid 72 and name HN )) (( resid 69 and name HN )) 3.847 1.154 1.154 peak 91 weight 1.00000E+00 volume 8.72756E+03 ppm1 8.767
ASSI { 44} (( resid 72 and name HN )) (( resid 71 and name HN )) 2.906 0.872 0.872 peak 44 weight 1.00000E+00 volume 4.46966E+05 ppm1 7.918
ASSI { 46} (( resid 72 and name HN )) (( resid 73 and name HN )) 3.148 0.944 0.944 peak 46 weight 1.00000E+00 volume 1.80032E+04 ppm1 7.911
!1.8 Bound!
ASSI { 5} (( resid 79 and name HN )) (( resid 80 and name HN )) 3.180 1.380 0.954 peak 5 weight 1.00000E+00 volume 2.55627E+05 ppm1 8.986
ASSI { 4} (( resid 81 and name HN )) (( resid 80 and name HN )) 3.047 0.914 0.914 peak 4 weight 1.00000E+00 volume 2.43816E+05 ppm1 7.493
ASSI { 1} (( resid 84 and name HN )) (( resid 85 and name HN )) 2.734 0.820 0.820 peak 1 weight 1.00000E+00 volume 5.16671E+04 ppm1 7.255
ASSI { 79} (( resid 84 and name HN )) (( resid 86 and name HN )) 2.821 0.846 0.846 peak 79 weight 1.00000E+00 volume 5.34631E+05 ppm1 7.255
ASSI { 2} (( resid 86 and name HN )) (( resid 85 and name HN )) 2.874 0.862 0.862 peak 2 weight 1.00000E+00 volume 4.87806E+04 ppm1 7.829
ASSI { 3} (( resid 89 and name HN )) (( resid 90 and name HN )) 3.051 0.915 0.915 peak 3 weight 1.00000E+00 volume 2.60116E+04 ppm1 8.300
ASSI { 81} (( resid 90 and name HN )) (( resid 91 and name HN )) 3.294 0.988 0.988 peak 81 weight 1.00000E+00 volume 2.10880E+05 ppm1 8.359
ASSI { 82} (( resid 91 and name HN )) (( resid 92 and name HN )) 3.022 0.907 0.907 peak 82 weight 1.00000E+00 volume 3.53621E+05 ppm1 8.370
ASSI { 69} (( resid 96 and name HN )) (( resid 95 and name HN )) 3.371 1.011 1.011 peak 69 weight 1.00000E+00 volume 1.83304E+05 ppm1 8.140
ASSI { 57} (( resid 99 and name HN )) (( resid 97 and name HN )) 2.726 0.818 0.818 peak 57 weight 1.00000E+00 volume 2.09593E+04 ppm1 8.186
ASSI { 56} (( resid 99 and name HN )) (( resid 98 and name HN )) 3.090 0.927 0.927 peak 56 weight 1.00000E+00 volume 2.12026E+04 ppm1 8.180
ASSI { 54} (( resid 104 and name HN )) (( resid 105 and name HN )) 3.236 0.971 0.971 peak 54 weight 1.00000E+00 volume 1.91212E+04 ppm1 8.012
ASSI { 70} (( resid 108 and name HN )) (( resid 106 and name HN )) 4.571 1.371 1.371 peak 70 weight 1.00000E+00 volume 2.94974E+04 ppm1 8.149
ASSI { 66} (( resid 108 and name HN )) (( resid 109 and name HN )) 3.211 0.963 0.963 peak 66 weight 1.00000E+00 volume 2.45405E+05 ppm1 8.144
ASSI { 97} (( resid 108 and name HN )) (( resid 110 and name HN )) 2.990 0.897 0.897 peak 97 weight 1.00000E+00 volume 1.99558E+04 ppm1 8.288
ASSI { 68} (( resid 109 and name HN )) (( resid 110 and name HN )) 3.521 1.056 1.056 peak 68 weight 1.00000E+00 volume 1.41219E+05 ppm1 8.153
ASSI { 65} (( resid 113 and name HN )) (( resid 112 and name HN )) 3.367 1.010 1.010 peak 65 weight 1.00000E+00 volume 1.84620E+05 ppm1 8.020
ASSI { 52} (( resid 118 and name HN )) (( resid 119 and name HN )) 3.432 1.030 1.030 peak 52 weight 1.00000E+00 volume 1.01481E+04 ppm1 8.355
ASSI { 86} (( resid 119 and name HN )) (( resid 117 and name HN )) 3.282 0.984 0.984 peak 86 weight 1.00000E+00 volume 2.15534E+05 ppm1 8.595
!!!!!!!!!!!!!!!!!
!!CARBON 171129!!
!!!!Part One!!!!!
!!!!!!!!!!!!!!!!!
!1.8 Bound!
ASSI { 2} (( resid 14 and name HA )) (( resid 20 and name HA )) 5.756 3.956 1.151 peak 2 weight 1.00E+00 volume 1.63582E+04 ppm1 5.541 ppm2 4.982
ASSI { 35} (( resid 16 and name HB# )) (( resid 16 and name HA )) 3.228 0.646 0.646 peak 35 weight 1.00E+00 volume 2.37379E+06 ppm1 1.289 ppm2 3.922
ASSI { 3} (( resid 21 and name HA )) (( resid 69 and name HA )) 3.098 0.62 0.62 peak 3 weight 1.00E+00 volume -6.09449E+04 ppm1 4.613 ppm2 4.759
!Increased Upper Bound by 1.8!
ASSI { 38} (( resid 28 and name HA )) (( resid 28 and name HB# )) 3.92 2.120 0.784 peak 38 weight 1.00E+00 volume -7.39827E+05 ppm1 1.185 ppm2 4.384
ASSI { 39} (( resid 28 and name HB# )) (( resid 29 and name HD1# )) 3.961 0.792 1.292 peak 39 weight 1.00E+00 volume -6.95168E+05 ppm1 1.182 ppm2 -0.198
!5.5 Bound !
ASSI { 8} (( resid 29 and name HA )) (( resid 39 and name HA )) 2.308 0.462 3.192 peak 8 weight 1.00E+00 volume 1.77766E+07 ppm1 4.329 ppm2 4.45
!ASSI { 11} (( resid 36 and name HA )) (( resid 51 and name HA )) 4.786 0.957 0.957 peak 11 weight 1.00E+00 volume 2.78263E+04 ppm1 5.458 ppm2 4.396
ASSI { 13} (( resid 40 and name HA )) (( resid 47 and name HA )) 3.362 0.672 0.672 peak 13 weight 1.00E+00 volume 1.85827E+06 ppm1 4.931 ppm2 4.679
ASSI { 24} (( resid 54 and name HA )) (( resid 57 and name HB )) 5.36 1.072 1.072 peak 24 weight 1.00E+00 volume 1.13133E+05 ppm1 3.685 ppm2 1.862
ASSI { 26} (( resid 56 and name HB# )) (( resid 53 and name HA )) 3.313 0.663 0.663 peak 26 weight 1.00E+00 volume 3.50837E+05 ppm1 1.407 ppm2 4.06
!1.8 Bound!
ASSI { 23} (( resid 58 and name HB2 )) (( resid 55 and name HA )) 5.675 3.875 1.135 peak 23 weight 1.00E+00 volume 8.03414E+04 ppm1 3.479 ppm2 3.192
ASSI { 16} (( resid 83 and name HA )) (( resid 86 and name HB2 )) 5.606 1.121 1.121 peak 16 weight 1.00E+00 volume 8.64613E+04 ppm1 3.978 ppm2 3.228
!5.5 Bound!
ASSI { 18} (( resid 84 and name HB# )) (( resid 81 and name HA )) 3.406 0.681 2.094 peak 18 weight 1.00E+00 volume 1.72015E+06 ppm1 1.331 ppm2 4.115
!1.8 Bound!
ASSI { 28} (( resid 118 and name HB# )) (( resid 118 and name HA )) 7.134 5.300 0.866 peak 28 weight 1.00E+00 volume -1.19706E+05 ppm1 1.3 ppm2 4.294
!!!!!!!!!!!!!!!!!
!!CARBON 171206!!
!!!!Part Two!!!!!
!!!!!!!!!!!!!!!!!
ASSI { 101} (( resid 10 and name HB1 )) (( resid 10 and name HA )) 1.80 0.00 5.00 peak 101 weight 1.00000E+00 volume 2.07739E+04 ppm1 5.710 ppm2 3.916
ASSI { 98} (( resid 11 and name HB2 )) (( resid 11 and name HA )) 2.903 0.726 0.726 peak 98 weight 1.00000E+00 volume 8.79935E+05 ppm1 4.410 ppm2 2.065
!5.5 Bound!
ASSI { 87} (( resid 12 and name HD2# )) (( resid 20 and name HE# )) 4.243 1.061 1.257 peak 87 weight 1.00000E+00 volume 8.04035E+03 ppm1 0.245 ppm2 6.866
ASSI { 75} (( resid 18 and name HA2 )) (( resid 17 and name HB2 )) 3.57 0.893 1.3 peak 75 weight 1.00000E+00 volume 1.94774E+04 ppm1 3.232 ppm2 4.165
ASSI { 74} (( resid 18 and name HA1 )) (( resid 19 and name HB )) 5.027 1.257 1.257 peak 74 weight 1.00000E+00 volume 3.26786E+04 ppm1 3.234 ppm2 2.065
ASSI { 119} (( resid 19 and name HG1# )) (( resid 69 and name HA )) 4.443 1.111 1.611 peak 119 weight 1.00000E+00 volume 1.14113E+04 ppm1 4.834 ppm2 0.868
ASSI { 77} (( resid 20 and name HD# )) (( resid 12 and name HB2 )) 5.023 1.256 1.756 peak 77 weight 1.00000E+00 volume 1.05246E+04 ppm1 1.462 ppm2 6.726
ASSI { 63} (( resid 21 and name HA )) (( resid 21 and name HG1# )) 3.879 0.97 0.970 peak 63 weight 1.00000E+00 volume 1.54763E+05 ppm1 4.679 ppm2 0.662
!5.5 Bound!
ASSI { 70} (( resid 21 and name HG1# )) (( resid 67 and name HE# )) 3.471 0.868 2.029 peak 70 weight 1.00000E+00 volume 4.82002E+03 ppm1 0.667 ppm2 7.225
ASSI { 68} (( resid 21 and name HG2# )) (( resid 69 and name HB2 )) 2.706 0.677 0.677 peak 68 weight 1.00000E+00 volume -5.91169E+04 ppm1 1.053 ppm2 4.061
ASSI { 117} (( resid 21 and name HG2# )) (( resid 69 and name HA )) 4.33 1.083 1.083 peak 117 weight 1.00000E+00 volume 7.99585E+04 ppm1 4.864 ppm2 1.101
!1.8 Bound!
ASSI { 118} (( resid 21 and name HG1# )) (( resid 69 and name HA )) 6.021 4.221 1.505 peak 118 weight 1.00000E+00 volume 1.10651E+04 ppm1 4.839 ppm2 0.734
ASSI { 135} (( resid 23 and name HB# )) (( resid 66 and name HA )) 4.449 1.112 1.612 peak 135 weight 1.00000E+00 volume -6.79730E+04 ppm1 5.336 ppm2 0.68
ASSI { 14} (( resid 24 and name HD1# )) (( resid 45 and name HE# )) 4.4 1.1 1.100 peak 14 weight 1.00000E+00 volume 7.26276E+04 ppm1 -1.910 ppm2 6.786
ASSI { 15} (( resid 24 and name HD2# )) (( resid 45 and name HE# )) 3.805 0.951 0.951 peak 15 weight 1.00000E+00 volume 1.73786E+05 ppm1 -0.057 ppm2 6.786
ASSI { 205} (( resid 24 and name HD2# )) (( resid 45 and name HB# )) 4.447 1.112 1.112 peak 205 weight 1.00000E+00 volume 6.92355E+03 ppm1 2.336 ppm2 -0.034
ASSI { 30} (( resid 25 and name HA )) (( resid 26 and name HG12 )) 4.087 1.022 1.022 peak 30 weight 1.00000E+00 volume 1.94846E+04 ppm1 4.582 ppm2 1.601
ASSI { 2} (( resid 26 and name HD1# )) (( resid 26 and name HG2# )) 2.799 0.7 0.700 peak 2 weight 1.00000E+00 volume 2.19795E+05 ppm1 0.025 ppm2 0.385
ASSI { 3} (( resid 26 and name HD1# )) (( resid 26 and name HB )) 2.861 0.715 0.715 peak 3 weight 1.00000E+00 volume 9.60971E+05 ppm1 0.025 ppm2 1.118
ASSI { 6} (( resid 26 and name HA )) (( resid 26 and name HB )) 3.572 0.893 0.893 peak 6 weight 1.00000E+00 volume 2.53556E+05 ppm1 4.762 ppm2 1.123
ASSI { 144} (( resid 26 and name HG2# )) (( resid 63 and name HA2 )) 5.059 1.265 1.265 peak 144 weight 1.00000E+00 volume -1.41554E+03 ppm1 3.384 ppm2 0.423
ASSI { 25} (( resid 29 and name HG12 )) (( resid 29 and name HB )) 3.1 0.775 0.775 peak 25 weight 1.00000E+00 volume 3.85954E+04 ppm1 1.850 ppm2 1.418
ASSI { 27} (( resid 29 and name HA )) (( resid 29 and name HB )) 3.452 0.863 0.863 peak 27 weight 1.00000E+00 volume 3.14144E+04 ppm1 4.378 ppm2 1.825
ASSI { 23} (( resid 29 and name HD1# )) (( resid 39 and name HB# )) 3.003 0.751 0.751 peak 23 weight 1.00000E+00 volume 7.18650E+05 ppm1 -0.122 ppm2 0.876
!HG1->HG2!
ASSI { 22} (( resid 29 and name HD1# )) (( resid 62 and name HG2# )) 2.97 0.742 0.742 peak 22 weight 1.00000E+00 volume 2.37418E+03 ppm1 -0.115 ppm2 0.693
!5.5 Bound!
ASSI { 306} (( resid 17 and name HN )) (( resid 15 and name HB2 )) 2.963 0.889 2.537 peak 306 weight 1.00000E+00 volume 8.03662E+04 ppm1 7.852 ppm2 2.903
!5.5 Bound!
ASSI { 282} (( resid 18 and name HN )) (( resid 15 and name HB2 )) 3.110 0.933 2.390 peak 282 weight 1.00000E+00 volume 6.00414E+04 ppm1 8.011 ppm2 2.902
!5.5 Bound!
ASSI { 219} (( resid 36 and name HN )) (( resid 34 and name HB2 )) 3.299 0.990 2.201 peak 219 weight 1.00000E+00 volume 4.93431E+03 ppm1 8.629 ppm2 2.757
ASSI { 253} (( resid 27 and name HB2 )) (( resid 41 and name HN )) 3.371 1.011 1.011 peak 253 weight 1.00000E+00 volume 3.70218E+04 ppm1 8.911 ppm2 1.867
ASSI { 305} (( resid 17 and name HN )) ( resid 19 and name HG2#) 3.508 1.053 1.053 peak 305 weight 1.00000E+00 volume 3.88147E+03 ppm1 7.847 ppm2 0.904
!5.5 Bound!
ASSI { 319} (( resid 21 and name HN )) (( resid 13 and name HN )) 3.374 1.012 2.126 peak 319 weight 1.00000E+00 volume 3.68296E+04 ppm1 9.508 ppm2 8.989
!5.5 Bound!
ASSI { 206} (( resid 24 and name HB# )) (( resid 45 and name HB# )) 3.577 0.894 1.923 peak 206 weight 1.00000E+00 volume 1.99648E+04 ppm1 2.339 ppm2 1.116
5.5 Bound!
ASSI { 87} (( resid 19 and name HN )) (( resid 15 and name HN )) 3.250 0.975 2.250 peak 87 weight 1.00000E+00 volume 2.28243E+05 ppm1 8.374
!5.5 Bound!
ASSI { 40} (( resid 16 and name HN )) (( resid 18 and name HN )) 3.094 0.928 2.406 peak 40 weight 1.00000E+00 volume 2.01494E+04 ppm1 8.016
!5.5 Bound !
ASSI {9} (( resid 37 and name HA )) (( resid 31 and name HA )) 3.227 0.645 2.273 peak 9 weight 1.00E+00 volume 1.09522E+05 ppm1 4.929 ppm2 4.613
ASSI { 83} (( resid 74 and name HN )) (( resid 69 and name HN )) 3.501 1.050 1.550 peak 83 weight 1.00000E+00 volume 3.35787E+03 ppm1 8.747 ppm2 8.435
!5.5 Bound !
ASSI { 10} (( resid 28 and name HA )) (( resid 62 and name HA )) 4.343 0.869 1.157 peak 10 weight 1.00E+00 volume 4.26629E+04 ppm1 4.281 ppm2 3.245
!5.5 Bound!
ASSI { 26} (( resid 62 and name HG2# )) (( resid 29 and name HB )) 3.361 0.84 2.139 peak 26 weight 1.00000E+00 volume 2.23907E+04 ppm1 1.837 ppm2 0.887
ASSI { 35} (( resid 34 and name HA )) (( resid 34 and name HB2 )) 2.704 0.676 0.676 peak 35 weight 1.00000E+00 volume 1.34864E+06 ppm1 4.631 ppm2 2.705
ASSI { 36} (( resid 34 and name HA )) (( resid 34 and name HB1 )) 2.617 0.654 0.654 peak 36 weight 1.00000E+00 volume 1.64202E+06 ppm1 4.636 ppm2 2.549
ASSI { 34} (( resid 37 and name HB# )) (( resid 31 and name HA )) 2.598 0.65 2.902 peak 34 weight 1.00000E+00 volume 1.71389E+06 ppm1 1.512 ppm2 4.648
ASSI { 33} (( resid 38 and name HB2 )) (( resid 30 and name HB# )) 3.06 0.765 0.765 peak 33 weight 1.00000E+00 volume 6.42538E+05 ppm1 2.116 ppm2 1.684
!5.5. Bound!
ASSI { 175} (( resid 38 and name HB2 )) (( resid 49 and name HA )) 2.538 0.635 2.962 peak 175 weight 1.00000E+00 volume 1.97170E+06 ppm1 4.414 ppm2 2.007
ASSI { 177} (( resid 38 and name HB1 )) (( resid 49 and name HA )) 3.204 0.801 0.801 peak 177 weight 1.00000E+00 volume 5.30259E+04 ppm1 4.414 ppm2 2.508
ASSI { 62} (( resid 42 and name HA )) (( resid 27 and name HG# )) 7.028 1.757 0.972 peak 62 weight 1.00000E+00 volume -4.37592E+03 ppm1 4.848 ppm2 1.361
ASSI { 61} (( resid 42 and name HA )) (( resid 42 and name HB2 )) 3.597 0.899 0.899 peak 61 weight 1.00000E+00 volume 3.05404E+04 ppm1 4.866 ppm2 2.774
ASSI { 17} (( resid 45 and name HE# )) (( resid 24 and name HA )) 5.165 1.291 1.291 peak 17 weight 1.00000E+00 volume 1.29059E+04 ppm1 5.798 ppm2 6.821
ASSI { 194} (( resid 45 and name HD# )) (( resid 45 and name HA )) 3.928 0.982 0.982 peak 194 weight 1.00000E+00 volume 9.07133E+03 ppm1 4.763 ppm2 7.019
ASSI { 189} (( resid 46 and name HB# )) (( resid 45 and name HD# )) 4.724 1.181 1.181 peak 189 weight 1.00000E+00 volume 1.78418E+04 ppm1 1.552 ppm2 7.159
ASSI { 190} (( resid 46 and name HB# )) (( resid 46 and name HA )) 2.889 0.722 0.722 peak 190 weight 1.00000E+00 volume 1.84459E+05 ppm1 1.556 ppm2 4.393
ASSI { 180} (( resid 48 and name HA )) (( resid 49 and name HD# )) 4.315 1.079 1.079 peak 180 weight 1.00000E+00 volume -8.16575E+04 ppm1 4.971 ppm2 7.174
!5.5 Bound!
ASSI { 163} (( resid 51 and name HB# )) (( resid 36 and name HB2 )) 3.162 0.79 2.338 peak 163 weight 1.00000E+00 volume 6.29953E+04 ppm1 3.996 ppm2 3.22
ASSI { 154} (( resid 57 and name HB )) (( resid 58 and name HA )) 3.231 0.808 0.808 peak 154 weight 1.00000E+00 volume -4.63550E+05 ppm1 1.874 ppm2 4.391
!5.5 Bound!
ASSI { 160} (( resid 59 and name HG1 )) (( resid 56 and name HA )) 3.249 0.812 2.251 peak 160 weight 1.00000E+00 volume 9.39938E+04 ppm1 4.103 ppm2 1.339
ASSI { 152} (( resid 59 and name HG1 )) (( resid 59 and name HA )) 3.686 0.922 0.922 peak 152 weight 1.00000E+00 volume 2.10071E+05 ppm1 3.929 ppm2 1.357
ASSI { 147} (( resid 62 and name HG1# )) (( resid 61 and name HA )) 4.923 1.231 1.231 peak 147 weight 1.00000E+00 volume 8.52464E+03 ppm1 4.549 ppm2 0.627
ASSI { 138} (( resid 64 and name HA2 )) (( resid 63 and name HA2 )) 4.41 1.102 1.102 peak 138 weight 1.00000E+00 volume 7.16931E+04 ppm1 4.178 ppm2 3.454
ASSI { 139} (( resid 64 and name HA1 )) (( resid 63 and name HA2 )) 4.95 1.238 1.238 peak 139 weight 1.00000E+00 volume 3.58165E+04 ppm1 4.232 ppm2 3.464
ASSI { 69} (( resid 67 and name HB1 )) (( resid 21 and name HG1# )) 4.621 1.155 1.155 peak 69 weight 1.00000E+00 volume 7.46700E+02 ppm1 0.667 ppm2 3.928
ASSI { 133} (( resid 67 and name HD# )) (( resid 66 and name HB2 )) 4.582 1.146 1.146 peak 133 weight 1.00000E+00 volume 5.69206E+04 ppm1 1.812 ppm2 6.538
ASSI { 134} (( resid 67 and name HD# )) (( resid 66 and name HA )) 4.793 1.198 1.198 peak 134 weight 1.00000E+00 volume -4.34996E+04 ppm1 5.336 ppm2 6.535
!5.5 Bound - I checked this, and it seems like noise but it's also necessary. I changed HG# to HG1, and then after an e**or, I changed it back to HG# !
ASSI { 52} (( resid 55 and name HG# )) (( resid 36 and name HA )) 2.685 0.671 2.815 peak 52 weight 1.00000E+00 volume 1.69605E+04 ppm1 0.835 ppm2 5.569
ASSI { 122} (( resid 68 and name HG2 )) (( resid 74 and name HD1#)) 4.651 1.163 1.163 peak 122 weight 1.00000E+00 volume -5.20792E+04 ppm1 1.939 ppm2 0.41
ASSI { 123} (( resid 68 and name HG2 )) (( resid 74 and name HD2#)) 2.816 0.704 0.704 peak 123 weight 1.00000E+00 volume 1.05719E+06 ppm1 1.930 ppm2 1.109
ASSI { 113} (( resid 71 and name HB1 )) (( resid 71 and name HA )) 3.12 0.78 0.780 peak 113 weight 1.00000E+00 volume 4.75370E+04 ppm1 4.624 ppm2 2.669
ASSI { 114} (( resid 71 and name HB2 )) (( resid 71 and name HA )) 3.619 0.905 0.905 peak 114 weight 1.00000E+00 volume 7.17711E+04 ppm1 4.624 ppm2 2.536
ASSI { 104} (( resid 77 and name HB2 )) (( resid 78 and name HA )) 5.947 1.487 1.487 peak 104 weight 1.00000E+00 volume 1.19163E+04 ppm1 2.588 ppm2 4.646
ASSI { 213} (( resid 79 and name HG1 )) (( resid 79 and name HA )) 4.108 1.027 1.027 peak 213 weight 1.00000E+00 volume 1.42881E+04 ppm1 4.273 ppm2 1.826
ASSI { 219} (( resid 82 and name HB1 )) (( resid 83 and name HB# )) 4.003 1.001 1.001 peak 219 weight 1.00000E+00 volume -1.28028E+05 ppm1 2.290 ppm2 2.804
ASSI { 218} (( resid 83 and name HB# )) (( resid 84 and name HA )) 5.629 1.407 1.407 peak 218 weight 1.00000E+00 volume 1.65687E+04 ppm1 2.294 ppm2 4.4
ASSI { 229} (( resid 86 and name HB2 )) (( resid 87 and name HA )) 3.6 0.9 0.900 peak 229 weight 1.00000E+00 volume -7.81741E+03 ppm1 4.677 ppm2 3.227
ASSI { 230} (( resid 88 and name HB1 )) (( resid 88 and name HA )) 4.303 1.076 1.076 peak 230 weight 1.00000E+00 volume 1.45479E+04 ppm1 4.990 ppm2 3.928
ASSI { 231} (( resid 88 and name HB2 )) (( resid 88 and name HA )) 3.765 0.941 0.941 peak 231 weight 1.00000E+00 volume 1.84937E+05 ppm1 4.994 ppm2 3.67
ASSI { 237} (( resid 89 and name HA )) (( resid 93 and name HG1# )) 4.511 1.128 1.128 peak 237 weight 1.00000E+00 volume 6.25255E+04 ppm1 4.488 ppm2 0.657
ASSI { 238} (( resid 92 and name HB2 )) (( resid 97 and name HG# )) 4.779 1.195 1.195 peak 238 weight 1.00000E+00 volume 4.52838E+04 ppm1 3.965 ppm2 2.524
!5.5 Bound!
ASSI { 107} (( resid 77 and name HA )) (( resid 81 and name HB# )) 3.27 0.818 2.300 peak 107 weight 1.00000E+00 volume 4.30880E+05 ppm1 4.248 ppm2 1.375
!! Reinstated Becca Nearest neighbors 5.17.18 !!!
ASSI { 43} (( resid 55 and name HA )) (( resid 55 and name HG1# )) 3.877 0.969 0.969 peak 43 weight 1.00000E+00 volume 2.53461E+04 ppm1 3.158 ppm2 0.872
ASSI { 64} (( resid 21 and name HA )) (( resid 21 and name HG2# )) 3.89 0.972 0.972 peak 64 weight 1.00000E+00 volume 4.09870E+04 ppm1 4.673 ppm2 1.103
ASSI { 300} (( resid 16 and name HN )) (( resid 15 and name HB2 )) 2.711 0.813 0.813 peak 300 weight 1.00000E+00 volume 1.36922E+05 ppm1 8.465 ppm2 2.857
ASSI { 206} (( resid 61 and name HB2 )) (( resid 62 and name HN )) 2.586 0.776 0.776 peak 206 weight 1.00000E+00 volume 1.75118E+04 ppm1 8.459 ppm2 1.871
ASSI { 262} (( resid 21 and name HN )) ( resid 20 and name HE# ) 3.275 0.983 0.983 peak 262 weight 1.00000E+00 volume 3.76516E+03 ppm1 8.919 ppm2 6.983
ASSI { 114} (( resid 27 and name HN )) (( resid 28 and name HN )) 2.483 0.745 0.745 peak 114 weight 1.00000E+00 volume 1.01901E+06 ppm1 9.012 ppm2 7.560
ASSI { 144} (( resid 33 and name HN )) (( resid 34 and name HN )) 2.455 0.735 0.736 peak 144 weight 1.00000E+00 volume 1.09102E+06 ppm1 7.786 ppm2 8.806
ASSI { 227} (( resid 53 and name HN )) (( resid 52 and name HN )) 2.516 0.755 0.755 peak 227 weight 1.00000E+00 volume 6.87577E+04 ppm1 8.262 ppm2 8.954
ASSI { 6} (( resid 17 and name HN )) (( resid 16 and name HN )) 2.951 0.885 0.885 peak 6 weight 1.00000E+00 volume 3.12525E+05 ppm1 7.861
ASSI { 38} (( resid 17 and name HN )) (( resid 18 and name HN )) 3.024 0.907 0.907 peak 38 weight 1.00000E+00 volume 1.52316E+04 ppm1 7.884
ASSI { 93} (( resid 35 and name HN )) (( resid 34 and name HN )) 2.298 0.578 0.690 peak 93 weight 1.00000E+00 volume 1.01697E+05 ppm1 7.885 ppm2 7.793
ASSI { 141} (( resid 17 and name HN )) (( resid 18 and name HN )) 2.262 0.542 0.678 peak 141 weight 1.00000E+00 volume 1.78283E+06 ppm1 8.010 ppm2 7.862
ASSI { 18} (( resid 72 and name HN )) (( resid 71 and name HN )) 2.482 0.744 0.744 peak 18 weight 1.00000E+00 volume 7.74894E+04 ppm1 7.609 ppm2 7.927
ASSI { 12} (( resid 73 and name HN )) (( resid 72 and name HN )) 2.614 0.784 0.784 peak 12 weight 1.00000E+00 volume 7.47482E+05 ppm1 7.394 ppm2 7.912
ASSI { 265} (( resid 20 and name HB1 )) (( resid 21 and name HN )) 2.901 0.870 0.870 peak 265 weight 1.00000E+00 volume 9.11885E+04 ppm1 8.923 ppm2 3.164
ASSI { 227} (( resid 34 and name HN )) ( resid 32 and name HB# ) 2.824 0.847 0.847 peak 227 weight 1.00000E+00 volume 1.07130E+05 ppm1 7.783 ppm2 1.504
ASSI { 128} (( resid 66 and name HN )) (( resid 66 and name HB2 )) 2.936 0.881 0.881 peak 128 weight 1.00000E+00 volume 4.71647E+03 ppm1 8.012 ppm2 1.650
ASSI { 398} (( resid 79 and name HN )) (( resid 79 and name HG1 )) 2.887 0.866 0.866 peak 398 weight 1.00000E+00 volume 9.38198E+04 ppm1 8.991 ppm2 1.726
ASSI { 29} (( resid 70 and name HN )) (( resid 69 and name HB2 )) 2.666 0.800 0.800 peak 29 weight 1.00000E+00 volume 6.64295E+05 ppm1 9.484 ppm2 4.477
ASSI { 57} (( resid 75 and name HN )) (( resid 74 and name HG )) 3.195 0.958 0.958 peak 57 weight 1.00000E+00 volume 4.02282E+03 ppm1 9.004 ppm2 1.557
ASSI { 147} (( resid 33 and name HN )) (( resid 34 and name HN )) 2.389 0.669 0.717 peak 147 weight 1.00000E+00 volume 1.28251E+06 ppm1 8.807 ppm2 7.781
ASSI { 296} (( resid 17 and name HN )) (( resid 18 and name HN )) 2.616 0.785 0.785 peak 296 weight 1.00000E+00 volume 1.69527E+05 ppm1 7.853 ppm2 8.001
ASSI { 127} ( resid 66 and name HD2#) (( resid 67 and name HN )) 2.866 0.860 0.860 peak 127 weight 1.00000E+00 volume 6.12404E+03 ppm1 8.942 ppm2 1.063
ASSI { 364} (( resid 27 and name HN )) (( resid 28 and name HN )) 2.925 0.877 0.877 peak 364 weight 1.00000E+00 volume 8.67990E+04 ppm1 7.549 ppm2 9.025
ASSI { 353} (( resid 30 and name HN )) (( resid 29 and name HG11)) 2.987 0.896 0.896 peak 353 weight 1.00000E+00 volume 7.65700E+04 ppm1 8.271 ppm2 1.551
ASSI { 277} (( resid 17 and name HN )) (( resid 18 and name HN )) 2.701 0.810 0.810 peak 277 weight 1.00000E+00 volume 1.39883E+05 ppm1 8.018 ppm2 7.877
ASSI { 144} (( resid 38 and name HN )) (( resid 38 and name HB2 )) 2.765 0.830 0.830 peak 144 weight 1.00000E+00 volume 9.06222E+03 ppm1 8.236 ppm2 2.178
ASSI { 368} ( resid 26 and name HG2#) (( resid 28 and name HN )) 3.104 0.931 0.931 peak 368 weight 1.00000E+00 volume 6.07392E+04 ppm1 7.552 ppm2 0.556
!!*** Reinstated Becca long-range NOES *** !!!
ASSI { 57} ( resid 55 and name HG1#) ( resid 59 and name HB# ) 2.213 0.493 0.553 peak 57 weight 1.00000E+00 volume 1.96865E+05 ppm1 0.836 ppm2 2.041
! set to 5.5 !
ASSI { 84} (( resid 24 and name HD1# )) (( resid 12 and name HD1# )) 2.772 0.693 2.700 peak 84 weight 1.00000E+00 volume 2.14267E+04 ppm1 0.822 ppm2 -1.965
ASSI { 56} (( resid 75 and name HN )) ( resid 66 and name HD1#) 2.958 0.887 2.542 peak 56 weight 1.00000E+00 volume 8.11582E+04 ppm1 9.005 ppm2 0.992
ASSI { 339} (( resid 32 and name HN )) (( resid 37 and name HA )) 3.118 0.935 2.382 peak 339 weight 1.00000E+00 volume 3.65135E+03 ppm1 8.661 ppm2 4.884
ASSI { 125} ( resid 24 and name HD1#) (( resid 67 and name HN )) 3.285 0.985 1.485 peak 125 weight 1.00000E+00 volume 4.32439E+04 ppm1 8.932 ppm2 -0.053
ASSI { 372} (( resid 27 and name HN )) (( resid 27 and name HB2 )) 3.137 0.941 0.941 peak 372 weight 1.00000E+00 volume 5.69855E+04 ppm1 9.025 ppm2 1.811
ASSI { 50} (( resid 77 and name HN )) ( resid 26 and name HD1#) 3.523 1.057 1.057 peak 50 weight 1.00000E+00 volume 2.84109E+04 ppm1 8.189 ppm2 0.124
!!! Reinstated Becca violations for Terminii !!!
ASSI { 281} (( resid 81 and name HN )) (( resid 80 and name HN )) 2.478 0.743 0.743 peak 281 weight 1.00000E+00 volume 1.02979E+06 ppm1 8.080 ppm2 7.488
ASSI { 220} (( resid 84 and name HA )) (( resid 88 and name HB2 )) 2.816 0.704 0.704 peak 220 weight 1.00000E+00 volume 1.05669E+06 ppm1 4.244 ppm2 3.46
ASSI { 282} (( resid 80 and name HN )) (( resid 79 and name HN )) 2.649 0.795 0.795 peak 282 weight 1.00000E+00 volume 6.90372E+05 ppm1 8.979 ppm2 8.077
ASSI { 333} (( resid 89 and name HN )) (( resid 90 and name HN )) 2.397 0.677 0.719 peak 333 weight 1.00000E+00 volume 1.25764E+06 ppm1 8.023 ppm2 8.288
ASSI { 659} (( resid 88 and name HN )) (( resid 87 and name HA )) 3.216 0.965 0.965 peak 659 weight 1.00000E+00 volume 4.36013E+03 ppm1 8.945 ppm2 4.642
ASSI { 306} (( resid 17 and name HN )) (( resid 15 and name HB2 )) 2.963 0.889 2.537 peak 306 weight 1.00000E+00 volume 8.03662E+04 ppm1 7.852 ppm2 2.903
ASSI { 301} (( resid 16 and name HN )) (( resid 19 and name HB )) 3.184 0.955 0.955 peak 301 weight 1.00000E+00 volume 5.21506E+04 ppm1 8.463 ppm2 2.224
ASSI { 414} (( resid 83 and name HN )) (( resid 79 and name HB2 )) 2.868 0.860 1.360 peak 414 weight 1.00000E+00 volume 7.68681E+03 ppm1 8.102 ppm2 2.048
ASSI { 330} (( resid 89 and name HN )) (( resid 90 and name HN )) 2.635 0.790 0.790 peak 330 weight 1.00000E+00 volume 7.13421E+05 ppm1 8.294 ppm2 8.023
ASSI { 649} (( resid 87 and name HN )) (( resid 83 and name HA )) 3.088 0.926 0.926 peak 649 weight 1.00000E+00 volume 6.26738E+04 ppm1 8.583 ppm2 3.958
!!! Took out not previously violated !!!
!ASSI { 80} ((resid 12 and name HG )) (( resid 11 andname HB2 )) 4.695 1.174 1.174 peak 80 weight 1.00000E+00 volume 1.56465E+04 ppm1 0.981 ppm2 1.976
ASSI { 196} (( resid 14 and name HN )) (( resid 87 and name HN )) 2.468 0.741 0.741 peak 196 weight 1.00000E+00 volume 7.24454E+04 ppm1 9.200 ppm2 8.594
ASSI { 197} (( resid 14 and name HN )) (( resid 87 and name HN )) 2.419 0.699 0.726 peak 197 weight 1.00000E+00 volume 1.19017E+06 ppm1 8.593 ppm2 9.199
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