Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
635731 | 6mpo RC | 26844 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | simple |
# Restraints file 1: dist.tbl
!!!! Aromatic NOEs
!!!! HN-HN NOEs
!!!! dist constraints from NOESY peaked picks
!!!!N15
assign { 1977} (( resid 3 and name HN )) ( resid 2 and name HB# ) 2.720 0.816 0.816 peak 1977 weight 1.00000E+00 volume 6.27488E+06 ppm1 8.571 ppm2 1.314
assign { 1972} (( resid 3 and name HN )) ( resid 3 and name HD# ) 2.881 0.864 1.164 peak_x 1972 weight 1.00000E+00 volume 4.44636E+05 ppm1 8.571 ppm2 7.416
assign { 1973} (( resid 3 and name HN )) (( resid 3 and name HA )) 2.788 0.836 0.836 peak 1973 weight 1.00000E+00 volume 5.06757E+05 ppm1 8.572 ppm2 4.606
assign { 1975} (( resid 3 and name HN )) (( resid 3 and name HB2 )) 2.623 0.787 0.787 peak 1975 weight 1.00000E+00 volume 7.80533E+06 ppm1 8.571 ppm2 3.181
assign { 1976} (( resid 3 and name HN )) (( resid 3 and name HB1 )) 2.607 0.782 0.782 peak 1976 weight 1.00000E+00 volume 8.10409E+06 ppm1 8.569 ppm2 2.887
assign { 1979} ( resid 3 and name HD# ) (( resid 4 and name HN )) 3.192 0.958 0.958 peak 1979 weight 1.00000E+00 volume 2.05633E+05 ppm1 8.529 ppm2 7.433
assign { 1981} (( resid 3 and name HA )) (( resid 4 and name HN )) 2.806 0.842 0.842 peak 1981 weight 1.00000E+00 volume 4.55561E+05 ppm1 8.532 ppm2 4.611
assign { 1986} ( resid 3 and name HD# ) (( resid 5 and name HN )) 2.955 0.887 0.887 peak 1986 weight 1.00000E+00 volume 3.81402E+06 ppm1 5.906 ppm2 7.422
assign { 1987} (( resid 3 and name HA )) (( resid 5 and name HN )) 3.692 1.108 1.108 peak 1987 weight 1.00000E+00 volume 1.00358E+06 ppm1 5.911 ppm2 4.619
assign { 1980} (( resid 4 and name HN )) (( resid 5 and name HN )) 2.989 0.897 0.897 peak 1980 weight 1.00000E+00 volume 1.95023E+05 ppm1 8.537 ppm2 5.898
assign { 1988} (( resid 5 and name HN )) (( resid 4 and name HA1 )) 2.689 0.807 0.807 peak 1988 weight 1.00000E+00 volume 6.31741E+05 ppm1 5.904 ppm2 4.160
assign { 1989} (( resid 5 and name HN )) (( resid 4 and name HA2 )) 2.724 0.817 0.817 peak 1989 weight 1.00000E+00 volume 5.13240E+05 ppm1 5.901 ppm2 3.636
!assign { 1992} (( resid 6 and name HN )) (( resid 5 and name HN )) 3.071 0.921 1.221 peak_x 1992 weight 1.00000E+00 volume 3.84670E+05 ppm1 8.467 ppm2 5.899
assign { 1994} (( resid 6 and name HN )) (( resid 5 and name HA2 )) 2.369 0.649 0.711 peak 1994 weight 1.00000E+00 volume 1.43719E+07 ppm1 8.458 ppm2 4.158
assign { 1995} (( resid 6 and name HN )) (( resid 5 and name HA1 )) 2.533 0.760 0.760 peak 1995 weight 1.00000E+00 volume 9.62987E+06 ppm1 8.462 ppm2 3.650
!assign { 1501} (( resid 6 and name HG2# )) (( resid 33 and name HN )) 3.867 1.160 1.960 peak_zx 1501 weight 1.00000E+00 volume 3.80181E+04 ppm1 8.638 ppm2 1.349
assign { 96} (( resid 7 and name HN )) (( resid 6 and name HG2# )) 3.335 1.000 1.000 peak 96 weight 1.00000E+00 volume 1.84827E+06 ppm1 9.199 ppm2 1.280
assign { 939} (( resid 7 and name HN )) (( resid 6 and name HA )) 3.153 0.946 0.946 peak 939 weight 1.00000E+00 volume 1.97886E+05 ppm1 9.196 ppm2 4.745
assign { 1457} (( resid 7 and name HN )) (( resid 6 and name HB )) 3.565 1.069 1.069 peak 1457 weight 1.00000E+00 volume 1.33533E+05 ppm1 9.196 ppm2 4.109
assign { 1455} (( resid 7 and name HN )) (( resid 6 and name HN )) 3.520 1.056 1.056 peak 1455 weight 1.00000E+00 volume 1.09004E+05 ppm1 9.196 ppm2 8.487
assign { 2269} (( resid 7 and name HN )) (( resid 7 and name HG )) 3.498 1.049 1.049 peak 2269 weight 1.00000E+00 volume 1.84731E+04 ppm1 9.200 ppm2 0.815
assign { 2270} (( resid 7 and name HN )) (( resid 7 and name HA )) 3.932 1.180 1.180 peak 2270 weight 1.00000E+00 volume 1.70482E+04 ppm1 9.201 ppm2 5.186
assign { 1467} (( resid 7 and name HN )) (( resid 8 and name HN )) 3.701 1.110 1.110 peak 1467 weight 1.00000E+00 volume 8.07812E+04 ppm1 8.509 ppm2 9.150
assign { 1475} (( resid 7 and name HB2 )) (( resid 8 and name HN )) 3.182 0.955 0.955 peak 1475 weight 1.00000E+00 volume 2.44654E+06 ppm1 8.509 ppm2 1.525
!assign { 1047} (( resid 7 and name HB1 )) (( resid 31 and name HN )) 3.349 1.005 1.605 peak_zx 1047 weight 1.00000E+00 volume 1.80140E+06 ppm1 9.276 ppm2 1.472
! assign { 1496} (( resid 7 and name HB2 )) (( resid 33 and name HN )) 3.893 1.168 1.668 peak_z 1496 weight 1.00000E+00 volume 3.95069E+04 ppm1 8.636 ppm2 1.504
assign { 467} (( resid 7 and name HN )) (( resid 118 and name HN )) 3.814 1.144 1.144 peak 467 weight 1.00000E+00 volume 8.26095E+05 ppm1 8.583 ppm2 9.194
assign { 1460} (( resid 7 and name HN )) ( resid 118 and name HG2#) 4.142 1.243 1.243 peak 1460 weight 1.00000E+00 volume 5.02951E+05 ppm1 9.198 ppm2 0.400
assign { 1461} (( resid 7 and name HN )) ( resid 118 and name HG1#) 3.908 1.172 1.172 peak 1461 weight 1.00000E+00 volume 7.13863E+05 ppm1 9.198 ppm2 0.275
assign { 2271} (( resid 7 and name HN )) (( resid 119 and name HA )) 3.874 1.162 1.162 peak 2271 weight 1.00000E+00 volume 1.42526E+04 ppm1 9.197 ppm2 4.988
assign { 1469} (( resid 8 and name HN )) (( resid 7 and name HA )) 2.985 0.895 0.895 peak 1469 weight 1.00000E+00 volume 3.59383E+06 ppm1 8.509 ppm2 5.183
!assign { 1477} (( resid 8 and name HN )) (( resid 7 and name HG )) 3.165 0.949 1.249 peak_x 1477 weight 1.00000E+00 volume 2.52884E+06 ppm1 8.507 ppm2 0.805
assign { 1470} (( resid 8 and name HN )) (( resid 8 and name HA )) 3.315 0.995 0.995 peak 1470 weight 1.00000E+00 volume 1.63652E+05 ppm1 8.512 ppm2 5.328
assign { 1471} (( resid 8 and name HN )) (( resid 8 and name HB )) 3.093 0.928 0.928 peak 1471 weight 1.00000E+00 volume 2.64496E+05 ppm1 8.509 ppm2 3.771
assign { 1476} (( resid 8 and name HN )) (( resid 8 and name HG2# )) 2.930 0.879 1.179 peak_x 1476 weight 1.00000E+00 volume 4.01555E+06 ppm1 8.509 ppm2 1.163
assign { 1502} (( resid 8 and name HN )) (( resid 9 and name HN )) 4.147 1.244 1.244 peak 1502 weight 1.00000E+00 volume 3.47360E+04 ppm1 9.114 ppm2 8.562
assign { 1504} (( resid 8 and name HA )) (( resid 9 and name HN )) 3.299 0.990 0.990 peak 1504 weight 1.00000E+00 volume 1.97309E+06 ppm1 9.114 ppm2 5.335
assign { 1508} (( resid 8 and name HB )) (( resid 9 and name HN )) 3.608 1.082 1.082 peak 1508 weight 1.00000E+00 volume 1.15148E+06 ppm1 9.110 ppm2 3.763
assign { 1512} (( resid 8 and name HG2# )) (( resid 9 and name HN )) 2.871 0.861 0.861 peak 1512 weight 1.00000E+00 volume 3.00359E+05 ppm1 9.116 ppm2 1.170
assign { 1523} (( resid 10 and name HN )) (( resid 9 and name HN )) 4.718 2.915 1.415 peak 1523 weight 1.00000E+00 volume 2.30487E+05 ppm1 9.697 ppm2 9.140
assign { 1932} (( resid 10 and name HN )) (( resid 10 and name HA )) 3.998 2.199 1.199 peak 1932 weight 1.00000E+00 volume 4.87834E+04 ppm1 9.693 ppm2 4.382
assign { 942} (( resid 10 and name HN )) (( resid 30 and name HA )) 3.996 2.099 1.199 peak 942 weight 1.00000E+00 volume 6.23972E+05 ppm1 9.687 ppm2 5.282
assign { 940} (( resid 10 and name HN )) (( resid 31 and name HN )) 4.532 2.060 1.360 peak 940 weight 1.00000E+00 volume 1.93232E+04 ppm1 9.696 ppm2 9.256
! assign { 941} (( resid 11 and name HN )) (( resid 10 and name HN )) 3.212 1.364 0.964 peak 941 weight 1.00000E+00 volume 7.60409E+05 ppm1 9.694 ppm2 7.225
assign { 951} (( resid 11 and name HN )) (( resid 11 and name HA )) 3.427 1.028 1.028 peak 951 weight 1.00000E+00 volume 1.31539E+05 ppm1 7.229 ppm2 4.687
! assign { 952} (( resid 11 and name HN )) (( resid 11 and name HB )) 3.127 0.938 0.938 peak 952 weight 1.00000E+00 volume 2.72073E+06 ppm1 7.231 ppm2 4.369
! assign { 959} (( resid 11 and name HN )) ( resid 11 and name HG2#) 2.591 0.777 0.777 peak 959 weight 1.00000E+00 volume 5.42626E+05 ppm1 7.226 ppm2 1.187
assign { 950} (( resid 11 and name HN )) (( resid 30 and name HA )) 1.8 0.0 3.2 peak 950 weight 1.00000E+00 volume 7.31840E+05 ppm1 7.231 ppm2 5.286
assign { 954} (( resid 11 and name HN )) (( resid 114 and name HA )) 1.8 0.0 3.2 peak_z 954 weight 1.00000E+00 volume 5.88824E+05 ppm1 7.228 ppm2 3.747
assign { 1544} (( resid 12 and name HN )) (( resid 11 and name HA )) 2.781 0.834 0.834 peak 1544 weight 1.00000E+00 volume 5.49149E+06 ppm1 8.457 ppm2 4.680
! assign { 1545} (( resid 12 and name HN )) (( resid 11 and name HB )) 2.658 0.798 0.798 peak 1545 weight 1.00000E+00 volume 5.51124E+05 ppm1 8.455 ppm2 4.375
! assign { 1550} (( resid 12 and name HN )) (( resid 11 and name HG2# )) 4.176 1.253 1.253 peak 1550 weight 1.00000E+00 volume 4.79057E+05 ppm1 8.455 ppm2 1.070
assign { 744} (( resid 12 and name HN )) ( resid 28 and name HG1#) 3.977 1.193 1.193 peak 744 weight 1.00000E+00 volume 6.42728E+05 ppm1 8.454 ppm2 0.957
assign { 1549} (( resid 12 and name HN )) (( resid 28 and name HB )) 4.939 1.482 1.482 peak 1549 weight 1.00000E+00 volume 1.75085E+05 ppm1 8.460 ppm2 1.644
assign { 2239} (( resid 12 and name HN )) (( resid 28 and name HA )) 3.513 1.054 1.054 peak 2239 weight 1.00000E+00 volume 1.35169E+06 ppm1 8.453 ppm2 4.840
assign { 1555} (( resid 14 and name HN )) (( resid 13 and name HA )) 2.956 0.887 0.887 peak 1555 weight 1.00000E+00 volume 3.06208E+05 ppm1 8.848 ppm2 5.031
assign { 1556} (( resid 14 and name HN )) (( resid 14 and name HA )) 3.579 1.074 1.074 peak 1556 weight 1.00000E+00 volume 8.70541E+04 ppm1 8.848 ppm2 4.728
assign { 1558} (( resid 14 and name HN )) (( resid 14 and name HB )) 3.232 0.970 0.970 peak 1558 weight 1.00000E+00 volume 1.81241E+05 ppm1 8.845 ppm2 4.155
assign { 1553} (( resid 14 and name HN )) ( resid 26 and name HD# ) 4.058 1.217 2.217 peak 1553 weight 1.00000E+00 volume 5.69303E+05 ppm1 8.845 ppm2 7.016
assign { 1554} (( resid 14 and name HN )) (( resid 26 and name HA )) 4.415 1.324 1.324 peak 1554 weight 1.00000E+00 volume 3.39124E+04 ppm1 8.845 ppm2 6.044
assign { 1568} (( resid 14 and name HN )) (( resid 27 and name HN )) 3.828 1.948 1.148 peak 1568 weight 1.00000E+00 volume 1.01086E+05 ppm1 9.002 ppm2 8.839
!assign { 1564} (( resid 14 and name HN )) (( resid 14 and name HG2# )) 3.094 0.928 1.228 peak_x 1564 weight 1.00000E+00 volume 2.37299E+05 ppm1 8.845 ppm2 1.271
! assign { 55} (( resid 15 and name HN )) (( resid 14 and name HN )) 3.642 1.092 1.092 peak 55 weight 1.00000E+00 volume 4.80921E+05 ppm1 9.168 ppm2 8.837
assign { 1655} (( resid 15 and name HN )) (( resid 14 and name HA )) 2.913 1.100 0.874 peak 1655 weight 1.00000E+00 volume 4.16100E+06 ppm1 9.173 ppm2 4.733
! assign { 1656} (( resid 15 and name HN )) (( resid 14 and name HB )) 3.442 1.033 1.533 peak 1656 weight 1.00000E+00 volume 1.52735E+06 ppm1 9.173 ppm2 4.159
! assign { 1658} (( resid 15 and name HN )) (( resid 14 and name HG2# )) 2.965 0.889 0.889 peak 1658 weight 1.00000E+00 volume 3.74194E+06 ppm1 9.173 ppm2 1.272
! assign { 1638} (( resid 15 and name HN )) (( resid 16 and name HN )) 3.837 2.051 1.151 peak 1638 weight 1.00000E+00 volume 6.96012E+04 ppm1 9.321 ppm2 9.192
assign { 1645} (( resid 16 and name HN )) (( resid 15 and name HA )) 3.244 1.400 0.973 peak 1645 weight 1.00000E+00 volume 1.69222E+05 ppm1 9.322 ppm2 4.893
assign { 1646} (( resid 16 and name HB )) (( resid 16 and name HN )) 3.482 1.045 1.045 peak 1646 weight 1.00000E+00 volume 1.42597E+06 ppm1 9.322 ppm2 4.071
assign { 1651} (( resid 16 and name HG2# )) (( resid 16 and name HN )) 2.784 0.835 1.435 peak_z 1651 weight 1.00000E+00 volume 5.31027E+05 ppm1 9.321 ppm2 1.170
! assign { 1660} (( resid 16 and name HN )) (( resid 17 and name HN )) 4.012 1.204 1.204 peak 1660 weight 1.00000E+00 volume 6.09220E+05 ppm1 8.764 ppm2 9.298
!assign { 1670} (( resid 16 and name HB )) (( resid 17 and name HN )) 2.992 0.898 1.198 peak_x 1670 weight 1.00000E+00 volume 3.99416E+05 ppm1 8.764 ppm2 4.064
assign { 1672} (( resid 16 and name HG2# )) (( resid 17 and name HN )) 2.847 0.854 1.154 peak_x 1672 weight 1.00000E+00 volume 4.77614E+06 ppm1 8.761 ppm2 1.175
assign { 1668} (( resid 17 and name HN )) (( resid 16 and name HA )) 2.892 0.868 0.868 peak 1668 weight 1.00000E+00 volume 3.80460E+05 ppm1 8.764 ppm2 4.787
assign { 1663} ( resid 17 and name HD# ) (( resid 17 and name HN )) 4.219 1.266 1.266 peak 1663 weight 1.00000E+00 volume 4.50836E+05 ppm1 8.761 ppm2 7.113
assign { 1669} (( resid 17 and name HA )) (( resid 17 and name HN )) 3.330 0.999 0.999 peak 1669 weight 1.00000E+00 volume 1.51586E+05 ppm1 8.761 ppm2 4.622
! assign { 1613} (( resid 18 and name HN )) (( resid 17 and name HN )) 4.275 1.283 1.283 peak 1613 weight 1.00000E+00 volume 2.44856E+04 ppm1 8.344 ppm2 8.770
assign { 1622} (( resid 18 and name HN )) ( resid 17 and name HD# ) 3.883 1.165 2.165 peak 1622 weight 1.00000E+00 volume 7.34426E+04 ppm1 8.344 ppm2 7.110
!assign { 1623} (( resid 18 and name HN )) ( resid 17 and name HE# ) 4.176 1.253 1.753 peak_z 1623 weight 1.00000E+00 volume 5.07738E+04 ppm1 8.342 ppm2 6.748
assign { 1633} (( resid 18 and name HN )) (( resid 17 and name HA )) 2.886 0.866 0.866 peak 1633 weight 1.00000E+00 volume 3.21459E+05 ppm1 8.344 ppm2 4.587
assign { 1636} (( resid 18 and name HN )) ( resid 19 and name HB# ) 4.153 1.246 1.246 peak 1636 weight 1.00000E+00 volume 4.95495E+05 ppm1 8.341 ppm2 1.444
assign { 1945} (( resid 18 and name HA )) (( resid 20 and name HN )) 3.555 1.066 1.066 peak 1945 weight 1.00000E+00 volume 1.25941E+06 ppm1 7.734 ppm2 4.525
assign { 1634} (( resid 18 and name HN )) (( resid 22 and name HA )) 4.276 1.283 1.283 peak 1634 weight 1.00000E+00 volume 4.24346E+04 ppm1 8.341 ppm2 4.074
assign { 1007} (( resid 18 and name HN )) (( resid 23 and name HN )) 3.342 1.003 1.003 peak 1007 weight 1.00000E+00 volume 2.03914E+05 ppm1 7.383 ppm2 8.334
assign { 1612} (( resid 18 and name HN )) (( resid 24 and name HN )) 3.945 1.183 1.183 peak 1612 weight 1.00000E+00 volume 3.48765E+04 ppm1 8.341 ppm2 8.992
assign { 1624} (( resid 18 and name HN )) ( resid 24 and name HE# ) 3.801 1.140 1.140 peak 1624 weight 1.00000E+00 volume 9.55204E+04 ppm1 8.344 ppm2 6.447
assign { 1625} (( resid 18 and name HN )) ( resid 24 and name HD# ) 3.184 0.955 0.955 peak 1625 weight 1.00000E+00 volume 2.50079E+05 ppm1 8.342 ppm2 6.062
assign { 1626} (( resid 18 and name HN )) (( resid 24 and name HA )) 3.542 1.063 1.063 peak 1626 weight 1.00000E+00 volume 1.39363E+05 ppm1 8.344 ppm2 5.283
assign { 1940} (( resid 19 and name HN )) (( resid 18 and name HA )) 2.636 0.791 0.791 peak 1940 weight 1.00000E+00 volume 7.57298E+06 ppm1 8.439 ppm2 4.526
assign { 1941} (( resid 19 and name HN )) ( resid 19 and name HB# ) 2.551 0.765 0.765 peak 1941 weight 1.00000E+00 volume 9.23187E+06 ppm1 8.439 ppm2 1.448
assign { 1167} (( resid 19 and name HN )) (( resid 20 and name HN )) 3.171 0.951 0.951 peak 1167 weight 1.00000E+00 volume 2.50027E+06 ppm1 7.732 ppm2 8.435
assign { 108} (( resid 19 and name HN )) (( resid 21 and name HA )) 4.574 1.372 1.672 peak_x 108 weight 1.00000E+00 volume 2.77396E+05 ppm1 8.441 ppm2 4.120
assign { 104} (( resid 19 and name HN )) (( resid 21 and name HN )) 3.750 1.125 1.125 peak 104 weight 1.00000E+00 volume 9.13157E+05 ppm1 8.440 ppm2 7.010
assign { 1953} (( resid 19 and name HN )) (( resid 22 and name HN )) 3.981 1.194 1.194 peak 1953 weight 1.00000E+00 volume 4.07136E+04 ppm1 7.846 ppm2 8.401
assign { 105} (( resid 19 and name HN )) ( resid 24 and name HE# ) 3.868 1.160 1.160 peak 105 weight 1.00000E+00 volume 7.59244E+05 ppm1 8.440 ppm2 6.434
assign { 106} (( resid 19 and name HN )) ( resid 24 and name HD# ) 4.124 1.237 1.237 peak 106 weight 1.00000E+00 volume 5.16627E+05 ppm1 8.440 ppm2 6.063
!assign { 491} ( resid 20 and name HG1#) (( resid 22 and name HN )) 3.645 1.094 1.894 peak_zx 491 weight 1.00000E+00 volume 1.08321E+06 ppm1 7.846 ppm2 0.915
assign { 199} (( resid 21 and name HN )) (( resid 18 and name HA )) 4.684 1.405 1.405 peak 199 weight 1.00000E+00 volume 2.40607E+05 ppm1 7.014 ppm2 4.541
assign { 115} (( resid 21 and name HG2 )) (( resid 19 and name HN )) 4.261 1.278 1.278 peak 115 weight 1.00000E+00 volume 4.24359E+05 ppm1 8.439 ppm2 1.211
assign { 1942} (( resid 21 and name HG1 )) (( resid 19 and name HN )) 4.008 1.202 1.202 peak 1942 weight 1.00000E+00 volume 6.13462E+05 ppm1 8.439 ppm2 1.323
assign { 1168} (( resid 21 and name HN )) (( resid 20 and name HN )) 2.910 0.873 0.873 peak 1168 weight 1.00000E+00 volume 4.18821E+06 ppm1 7.735 ppm2 7.015
assign { 207} (( resid 21 and name HG1 )) (( resid 21 and name HN )) 2.859 0.858 0.858 peak 207 weight 1.00000E+00 volume 4.65199E+06 ppm1 7.016 ppm2 1.291
assign { 1948} (( resid 21 and name HN )) (( resid 21 and name HA )) 3.083 0.925 0.925 peak 1948 weight 1.00000E+00 volume 2.96219E+06 ppm1 7.016 ppm2 4.162
assign { 1950} (( resid 21 and name HN )) (( resid 21 and name HE1 )) 3.859 1.158 1.158 peak 1950 weight 1.00000E+00 volume 5.22193E+04 ppm1 7.011 ppm2 2.909
assign { 1951} (( resid 21 and name HB1 )) (( resid 21 and name HN )) 3.361 1.008 1.008 peak 1951 weight 1.00000E+00 volume 8.80607E+04 ppm1 7.016 ppm2 1.854
assign { 473} (( resid 21 and name HN )) (( resid 22 and name HN )) 2.995 0.898 0.898 peak 473 weight 1.00000E+00 volume 2.73909E+06 ppm1 7.846 ppm2 7.021
assign { 477} (( resid 21 and name HA )) (( resid 22 and name HN )) 2.845 0.854 0.854 peak 477 weight 1.00000E+00 volume 4.78799E+06 ppm1 7.846 ppm2 4.111
assign { 1177} (( resid 21 and name HN )) (( resid 23 and name HN )) 3.937 1.181 1.181 peak 1177 weight 1.00000E+00 volume 4.93968E+04 ppm1 7.016 ppm2 7.381
assign { 1960} (( resid 22 and name HN )) ( resid 19 and name HB# ) 3.244 0.973 0.973 peak 1960 weight 1.00000E+00 volume 1.63579E+05 ppm1 7.845 ppm2 1.423
assign { 1957} (( resid 22 and name HB1 )) (( resid 22 and name HN )) 3.152 0.946 0.946 peak 1957 weight 1.00000E+00 volume 2.59238E+06 ppm1 7.846 ppm2 3.205
assign { 2280} (( resid 22 and name HB2 )) (( resid 22 and name HN )) 3.252 0.976 0.976 peak 2280 weight 1.00000E+00 volume 7.83795E+04 ppm1 7.843 ppm2 2.403
assign { 472} (( resid 22 and name HN )) (( resid 23 and name HN )) 2.881 0.864 0.864 peak 472 weight 1.00000E+00 volume 2.39319E+06 ppm1 7.846 ppm2 7.383
assign { 1018} (( resid 22 and name HB1 )) (( resid 23 and name HN )) 3.521 1.056 1.056 peak 1018 weight 1.00000E+00 volume 1.48762E+05 ppm1 7.381 ppm2 3.197
!assign { 1020} (( resid 22 and name HB2 )) (( resid 23 and name HN )) 3.093 0.928 1.228 peak_x 1020 weight 1.00000E+00 volume 2.33120E+05 ppm1 7.383 ppm2 2.373
assign { 1013} (( resid 23 and name HN )) (( resid 17 and name HA )) 3.681 1.104 2.404 peak_x 1013 weight 1.00000E+00 volume 9.90075E+04 ppm1 7.383 ppm2 4.526
assign { 1023} (( resid 23 and name HN )) ( resid 19 and name HB# ) 3.566 1.070 1.070 peak 1023 weight 1.00000E+00 volume 9.87394E+04 ppm1 7.383 ppm2 1.425
assign { 1014} (( resid 23 and name HN )) (( resid 22 and name HA )) 2.803 0.841 0.841 peak 1014 weight 1.00000E+00 volume 4.40168E+05 ppm1 7.385 ppm2 4.112
assign { 1012} (( resid 23 and name HN )) (( resid 23 and name HA )) 3.298 0.989 0.989 peak 1012 weight 1.00000E+00 volume 1.97409E+06 ppm1 7.383 ppm2 4.880
assign { 1015} (( resid 23 and name HN )) (( resid 23 and name HB2 )) 3.228 0.968 0.968 peak 1015 weight 1.00000E+00 volume 2.38697E+05 ppm1 7.383 ppm2 3.853
assign { 1017} (( resid 23 and name HN )) (( resid 23 and name HB1 )) 3.269 0.981 0.981 peak 1017 weight 1.00000E+00 volume 2.39363E+05 ppm1 7.383 ppm2 3.554
! assign { 1665} ( resid 24 and name HE# ) (( resid 17 and name HN )) 4.537 1.361 1.661 peak_x 1665 weight 1.00000E+00 volume 3.53143E+04 ppm1 8.766 ppm2 6.451
assign { 1667} (( resid 24 and name HA )) (( resid 17 and name HN )) 4.472 1.342 1.342 peak 1667 weight 1.00000E+00 volume 4.39694E+04 ppm1 8.764 ppm2 5.282
!assign { 474} ( resid 24 and name HE# ) (( resid 22 and name HN )) 3.749 1.125 1.725 peak_zx 474 weight 1.00000E+00 volume 9.15822E+05 ppm1 7.845 ppm2 6.433
assign { 1954} ( resid 24 and name HD# ) (( resid 22 and name HN )) 5.198 1.559 1.559 peak 1954 weight 1.00000E+00 volume 1.28811E+05 ppm1 7.843 ppm2 6.049
assign { 1008} (( resid 24 and name HN )) (( resid 23 and name HN )) 3.724 1.117 1.117 peak 1008 weight 1.00000E+00 volume 1.09575E+05 ppm1 7.380 ppm2 8.997
!assign { 1010} ( resid 24 and name HE# ) (( resid 23 and name HN )) 3.244 0.973 1.273 peak_x 1010 weight 1.00000E+00 volume 2.33268E+05 ppm1 7.385 ppm2 6.447
assign { 1679} (( resid 24 and name HN )) (( resid 23 and name HA )) 2.968 0.890 0.890 peak 1679 weight 1.00000E+00 volume 3.37967E+05 ppm1 9.008 ppm2 4.874
assign { 1680} (( resid 24 and name HN )) (( resid 23 and name HB2 )) 3.035 0.911 1.411 peak_z 1680 weight 1.00000E+00 volume 3.33877E+05 ppm1 9.006 ppm2 3.851
assign { 1681} (( resid 24 and name HN )) (( resid 23 and name HB1 )) 3.220 0.966 0.966 peak 1681 weight 1.00000E+00 volume 2.42845E+05 ppm1 9.006 ppm2 3.561
assign { 1677} ( resid 24 and name HD# ) (( resid 24 and name HN )) 4.904 1.471 1.471 peak 1677 weight 1.00000E+00 volume 3.85259E+04 ppm1 9.008 ppm2 6.061
assign { 1678} (( resid 24 and name HN )) (( resid 24 and name HA )) 3.583 1.075 1.075 peak 1678 weight 1.00000E+00 volume 1.32870E+05 ppm1 9.008 ppm2 5.282
assign { 1682} (( resid 24 and name HN )) (( resid 24 and name HB2 )) 3.253 0.976 0.976 peak 1682 weight 1.00000E+00 volume 1.88064E+05 ppm1 9.006 ppm2 2.955
assign { 1683} (( resid 24 and name HN )) (( resid 24 and name HB1 )) 3.145 0.944 0.944 peak 1683 weight 1.00000E+00 volume 2.41303E+05 ppm1 9.008 ppm2 2.694
assign { 526} ( resid 24 and name HD# ) (( resid 25 and name HN )) 4.260 1.278 1.278 peak 526 weight 1.00000E+00 volume 4.25444E+05 ppm1 9.010 ppm2 6.068
assign { 1348} (( resid 24 and name HN )) (( resid 94 and name HN )) 1.8 0.0 3.2 peak 1348 weight 1.00000E+00 volume 3.46482E+04 ppm1 8.414 ppm2 9.025
!assign { 1598} (( resid 25 and name HN )) (( resid 15 and name HA )) 4.143 1.243 2.043 peak_zx 1598 weight 1.00000E+00 volume 3.53945E+04 ppm1 9.007 ppm2 4.886
assign { 537} (( resid 25 and name HN )) (( resid 16 and name HB )) 4.160 1.248 1.248 peak 537 weight 1.00000E+00 volume 4.90127E+05 ppm1 9.010 ppm2 4.058
assign { 544} (( resid 25 and name HN )) (( resid 16 and name HG2# )) 3.303 0.991 0.991 peak 544 weight 1.00000E+00 volume 1.95797E+06 ppm1 9.012 ppm2 1.166
assign { 1593} (( resid 25 and name HN )) (( resid 16 and name HN )) 3.475 1.043 1.043 peak 1593 weight 1.00000E+00 volume 1.30278E+05 ppm1 9.012 ppm2 9.343
assign { 1650} (( resid 25 and name HB2 )) (( resid 16 and name HN )) 3.571 1.071 1.071 peak 1650 weight 1.00000E+00 volume 1.22611E+06 ppm1 9.317 ppm2 2.095
assign { 527} (( resid 25 and name HN )) ( resid 17 and name HE# ) 4.404 1.321 2.321 peak 527 weight 1.00000E+00 volume 3.48117E+05 ppm1 9.012 ppm2 6.759
assign { 1595} (( resid 25 and name HN )) ( resid 17 and name HD# ) 3.364 1.009 2.309 peak_x 1595 weight 1.00000E+00 volume 1.75438E+06 ppm1 9.007 ppm2 7.124
assign { 1599} (( resid 25 and name HN )) (( resid 17 and name HA )) 3.560 1.068 1.068 peak 1599 weight 1.00000E+00 volume 1.04328E+05 ppm1 9.007 ppm2 4.599
! assign { 1661} (( resid 25 and name HN )) (( resid 17 and name HN )) 4.210 1.263 1.263 peak 1661 weight 1.00000E+00 volume 4.56583E+05 ppm1 8.766 ppm2 8.986
assign { 1597} (( resid 25 and name HN )) (( resid 24 and name HA )) 3.067 0.920 0.920 peak 1597 weight 1.00000E+00 volume 2.86380E+05 ppm1 9.004 ppm2 5.290
assign { 1600} (( resid 25 and name HN )) (( resid 24 and name HB2 )) 3.338 1.001 1.001 peak 1600 weight 1.00000E+00 volume 1.54850E+05 ppm1 9.006 ppm2 2.962
assign { 1601} (( resid 25 and name HN )) (( resid 24 and name HB1 )) 3.331 0.999 0.999 peak 1601 weight 1.00000E+00 volume 1.85962E+06 ppm1 9.006 ppm2 2.704
assign { 1596} (( resid 25 and name HN )) (( resid 25 and name HA )) 3.759 1.128 1.128 peak 1596 weight 1.00000E+00 volume 9.01509E+05 ppm1 9.007 ppm2 5.628
assign { 1604} (( resid 25 and name HN )) (( resid 25 and name HB2 )) 3.651 1.095 1.095 peak 1604 weight 1.00000E+00 volume 1.07382E+06 ppm1 9.006 ppm2 2.118
assign { 1605} (( resid 25 and name HN )) (( resid 25 and name HB1 )) 3.916 1.175 1.175 peak 1605 weight 1.00000E+00 volume 7.04407E+05 ppm1 9.006 ppm2 1.902
assign { 1687} (( resid 25 and name HN )) (( resid 26 and name HN )) 3.742 1.123 1.123 peak 1687 weight 1.00000E+00 volume 9.25234E+05 ppm1 9.365 ppm2 9.008
assign { 1594} (( resid 25 and name HN )) (( resid 94 and name HN )) 1.8 0.0 3.2 peak_zz 1594 weight 1.00000E+00 volume 6.49028E+04 ppm1 9.010 ppm2 8.380
assign { 1690} (( resid 26 and name HN )) (( resid 25 and name HA )) 3.170 0.951 0.951 peak 1690 weight 1.00000E+00 volume 2.17593E+05 ppm1 9.368 ppm2 5.615
assign { 1696} (( resid 26 and name HN )) (( resid 25 and name HB2 )) 3.221 0.966 0.966 peak 1696 weight 1.00000E+00 volume 2.07641E+05 ppm1 9.364 ppm2 2.124
assign { 1697} (( resid 26 and name HN )) (( resid 25 and name HB1 )) 3.295 0.988 0.988 peak 1697 weight 1.00000E+00 volume 1.98979E+05 ppm1 9.364 ppm2 1.891
assign { 933} (( resid 26 and name HN )) ( resid 26 and name HE# ) 4.388 1.316 1.316 peak 933 weight 1.00000E+00 volume 3.56034E+05 ppm1 9.370 ppm2 6.864
assign { 934} (( resid 26 and name HN )) ( resid 26 and name HD# ) 3.820 1.146 1.146 peak 934 weight 1.00000E+00 volume 8.17569E+05 ppm1 9.371 ppm2 7.031
assign { 1689} (( resid 26 and name HN )) (( resid 26 and name HA )) 4.010 1.203 1.203 peak 1689 weight 1.00000E+00 volume 6.49022E+04 ppm1 9.365 ppm2 6.037
assign { 1691} (( resid 26 and name HN )) (( resid 92 and name HA )) 3.930 1.179 1.179 peak 1691 weight 1.00000E+00 volume 6.89412E+05 ppm1 9.363 ppm2 5.163
assign { 1692} (( resid 26 and name HN )) (( resid 93 and name HA )) 1.8 0.0 3.2 peak 1692 weight 1.00000E+00 volume 9.95732E+05 ppm1 9.368 ppm2 4.467
assign { 1347} (( resid 26 and name HN )) (( resid 94 and name HN )) 1.8 0.0 3.2 peak 1347 weight 1.00000E+00 volume 5.92540E+05 ppm1 8.421 ppm2 9.364
assign { 1572} (( resid 27 and name HN )) (( resid 14 and name HB )) 3.908 1.172 1.672 peak_z 1572 weight 1.00000E+00 volume 7.13065E+05 ppm1 9.003 ppm2 4.138
assign { 557} (( resid 27 and name HN )) (( resid 26 and name HN )) 3.517 1.055 1.055 peak 557 weight 1.00000E+00 volume 1.34293E+06 ppm1 9.000 ppm2 9.319
assign { 559} (( resid 27 and name HN )) ( resid 26 and name HD# ) 3.849 1.155 1.155 peak 559 weight 1.00000E+00 volume 7.81220E+05 ppm1 9.000 ppm2 7.009
assign { 1569} (( resid 27 and name HN )) (( resid 26 and name HA )) 3.421 1.026 1.026 peak 1569 weight 1.00000E+00 volume 1.58534E+06 ppm1 9.000 ppm2 6.035
assign { 567} (( resid 27 and name HN )) (( resid 27 and name HB )) 4.487 2.646 1.346 peak 567 weight 1.00000E+00 volume 3.11418E+05 ppm1 9.016 ppm2 3.953
assign { 1570} (( resid 27 and name HN )) (( resid 27 and name HA )) 3.824 1.147 1.147 peak 1570 weight 1.00000E+00 volume 8.12444E+05 ppm1 9.004 ppm2 5.495
assign { 556} (( resid 27 and name HN )) (( resid 28 and name HN )) 3.573 1.072 1.072 peak 556 weight 1.00000E+00 volume 1.22168E+06 ppm1 9.000 ppm2 9.198
assign { 1968} (( resid 27 and name HN )) (( resid 28 and name HA )) 3.868 1.160 1.160 peak 1968 weight 1.00000E+00 volume 5.19144E+04 ppm1 9.000 ppm2 4.929
assign { 2063} (( resid 27 and name HA )) (( resid 90 and name HN )) 4.376 1.313 1.313 peak 2063 weight 1.00000E+00 volume 3.62092E+05 ppm1 9.124 ppm2 5.486
!assign { 1589} (( resid 28 and name HN )) ( resid 26 and name HD# ) 4.353 1.306 1.806 peak_z 1589 weight 1.00000E+00 volume 3.73309E+05 ppm1 9.204 ppm2 7.012
assign { 1029} (( resid 28 and name HN )) (( resid 27 and name HA )) 3.178 0.953 0.953 peak 1029 weight 1.00000E+00 volume 2.08576E+05 ppm1 9.199 ppm2 5.502
assign { 1031} (( resid 28 and name HN )) (( resid 90 and name HA )) 3.726 1.118 1.118 peak 1031 weight 1.00000E+00 volume 9.50410E+05 ppm1 9.202 ppm2 4.898
!assign { 1034} (( resid 28 and name HN )) (( resid 90 and name HB )) 4.108 1.232 1.732 peak_z 1034 weight 1.00000E+00 volume 5.29027E+05 ppm1 9.200 ppm2 1.750
assign { 2062} (( resid 28 and name HN )) (( resid 90 and name HN )) 3.530 1.059 1.059 peak 2062 weight 1.00000E+00 volume 7.43150E+04 ppm1 9.124 ppm2 9.276
assign { 946} (( resid 29 and name HN )) (( resid 11 and name HN )) 1.8 0.0 3.2 peak 946 weight 1.00000E+00 volume 7.22715E+04 ppm1 7.230 ppm2 7.971
assign { 1586} (( resid 29 and name HN )) ( resid 11 and name HG2#) 1.8 0.0 3.2 peak_z 1586 weight 1.00000E+00 volume 5.25956E+05 ppm1 7.982 ppm2 1.220
assign { 1582} (( resid 29 and name HN )) (( resid 28 and name HA )) 3.286 0.986 0.986 peak 1582 weight 1.00000E+00 volume 2.01849E+06 ppm1 7.975 ppm2 4.919
assign { 1580} (( resid 29 and name HN )) (( resid 30 and name HA )) 3.990 1.197 1.197 peak 1580 weight 1.00000E+00 volume 5.37709E+04 ppm1 7.972 ppm2 5.273
assign { 372} (( resid 30 and name HN )) (( resid 29 and name HN )) 4.484 1.345 1.345 peak 372 weight 1.00000E+00 volume 3.12640E+05 ppm1 7.979 ppm2 9.704
assign { 2268} (( resid 30 and name HN )) (( resid 30 and name HA )) 3.444 1.033 1.033 peak 2268 weight 1.00000E+00 volume 1.04966E+05 ppm1 9.715 ppm2 5.286
assign { 1040} (( resid 30 and name HN )) (( resid 31 and name HN )) 3.791 1.137 1.137 peak 1040 weight 1.00000E+00 volume 8.55689E+05 ppm1 9.275 ppm2 9.698
assign { 69} (( resid 30 and name HN )) (( resid 88 and name HB )) 3.873 1.162 1.662 peak_z 69 weight 1.00000E+00 volume 7.53058E+05 ppm1 9.716 ppm2 1.461
assign { 2265} (( resid 30 and name HN )) ( resid 89 and name HG2#) 3.386 1.016 1.016 peak 2265 weight 1.00000E+00 volume 1.68599E+06 ppm1 9.717 ppm2 1.044
assign { 2061} (( resid 30 and name HN )) (( resid 90 and name HN )) 3.962 1.189 1.189 peak 2061 weight 1.00000E+00 volume 6.57095E+05 ppm1 9.123 ppm2 9.703
assign { 1054} (( resid 31 and name HN )) (( resid 8 and name HN )) 3.317 0.995 0.995 peak 1054 weight 1.00000E+00 volume 6.31982E+04 ppm1 9.274 ppm2 8.507
assign { 1482} (( resid 31 and name HN )) (( resid 8 and name HB )) 4.040 1.212 1.212 peak 1482 weight 1.00000E+00 volume 4.02878E+04 ppm1 9.273 ppm2 3.774
assign { 1507} (( resid 31 and name HB )) (( resid 9 and name HN )) 4.178 1.253 1.553 peak_x 1507 weight 1.00000E+00 volume 4.77618E+05 ppm1 9.114 ppm2 3.955
assign { 1053} (( resid 31 and name HN )) (( resid 30 and name HA )) 3.264 0.979 0.979 peak 1053 weight 1.00000E+00 volume 2.10199E+06 ppm1 9.276 ppm2 5.285
!assign { 1045} (( resid 31 and name HG2# )) (( resid 31 and name HN )) 2.863 0.859 1.359 peak_z 1045 weight 1.00000E+00 volume 4.61259E+06 ppm1 9.276 ppm2 1.156
assign { 1051} (( resid 31 and name HN )) (( resid 31 and name HB )) 3.661 1.098 1.098 peak 1051 weight 1.00000E+00 volume 1.05564E+06 ppm1 9.273 ppm2 3.926
assign { 1481} (( resid 31 and name HN )) (( resid 31 and name HA )) 3.797 1.139 1.139 peak 1481 weight 1.00000E+00 volume 8.47373E+05 ppm1 9.276 ppm2 5.429
assign { 1061} (( resid 31 and name HB )) (( resid 32 and name HN )) 3.567 1.070 1.070 peak 1061 weight 1.00000E+00 volume 1.23303E+06 ppm1 7.993 ppm2 3.912
assign { 1062} (( resid 31 and name HG2# )) (( resid 32 and name HN )) 3.425 1.028 1.028 peak 1062 weight 1.00000E+00 volume 6.60089E+04 ppm1 7.993 ppm2 1.160
!assign { 1060} (( resid 32 and name HN )) (( resid 8 and name HB )) 3.134 0.940 1.440 peak_z 1060 weight 1.00000E+00 volume 1.09756E+05 ppm1 7.993 ppm2 3.762
assign { 1058} (( resid 32 and name HN )) (( resid 31 and name HA )) 3.389 1.017 1.017 peak 1058 weight 1.00000E+00 volume 7.26534E+04 ppm1 7.995 ppm2 5.439
! assign { 1056} (( resid 32 and name HN )) (( resid 33 and name HN )) 2.990 0.897 1.397 peak 1056 weight 1.00000E+00 volume 1.02767E+05 ppm1 7.995 ppm2 8.630
!assign { 1064} (( resid 32 and name HN )) (( resid 33 and name HA )) 4.287 1.286 1.286 peak 1064 weight 1.00000E+00 volume 2.23785E+04 ppm1 7.993 ppm2 3.557
!assign { 1065} (( resid 32 and name HN )) ( resid 33 and name HB# ) 3.724 1.117 1.417 peak_x 1065 weight 1.00000E+00 volume 4.19739E+04 ppm1 7.995 ppm2 0.009
assign { 1057} (( resid 32 and name HN )) (( resid 87 and name HA )) 3.984 1.195 1.195 peak 1057 weight 1.00000E+00 volume 2.71064E+04 ppm1 7.995 ppm2 5.683
assign { 1499} (( resid 33 and name HN )) (( resid 7 and name HG )) 1.8 0.0 3.2 peak 1499 weight 1.00000E+00 volume 1.40408E+05 ppm1 8.638 ppm2 0.791
! assign { 1493} (( resid 33 and name HN )) (( resid 8 and name HB )) 3.119 0.936 1.936 peak_zz 1493 weight 1.00000E+00 volume 2.76214E+06 ppm1 8.643 ppm2 3.772
!assign { 1500} (( resid 33 and name HN )) (( resid 8 and name HG2# )) 3.470 1.041 2.041 peak_zz 1500 weight 1.00000E+00 volume 9.33545E+04 ppm1 8.638 ppm2 1.153
! assign { 1494} (( resid 33 and name HN )) (( resid 33 and name HA )) 3.216 0.965 0.965 peak 1494 weight 1.00000E+00 volume 1.73620E+05 ppm1 8.643 ppm2 3.559
! assign { 1497} (( resid 33 and name HN )) ( resid 33 and name HB# ) 2.809 0.843 0.843 peak 1497 weight 1.00000E+00 volume 5.48181E+05 ppm1 8.641 ppm2 0.014
assign { 1346} ( resid 33 and name HB# ) (( resid 86 and name HN )) 1.8 0.0 4.7 peak_zz 1346 weight 1.00000E+00 volume 4.51124E+05 ppm1 7.982 ppm2 0.020
assign { 2045} (( resid 33 and name HA )) (( resid 86 and name HN )) 1.8 0.0 3.2 peak_x 2045 weight 1.00000E+00 volume 3.84714E+04 ppm1 7.980 ppm2 3.527
! assign { 1527} (( resid 34 and name HN )) (( resid 33 and name HN )) 3.714 1.114 1.114 peak 1527 weight 1.00000E+00 volume 9.68974E+05 ppm1 5.964 ppm2 8.675
assign { 1533} (( resid 34 and name HN )) (( resid 33 and name HA )) 3.134 0.940 0.940 peak 1533 weight 1.00000E+00 volume 2.68457E+06 ppm1 5.969 ppm2 3.563
! assign { 1537} (( resid 34 and name HN )) ( resid 33 and name HB# ) 3.167 0.950 0.950 peak 1537 weight 1.00000E+00 volume 2.51795E+06 ppm1 5.966 ppm2 0.004
assign { 1534} (( resid 34 and name HN )) (( resid 34 and name HG2# )) 3.287 0.986 0.986 peak 1534 weight 1.00000E+00 volume 2.01529E+06 ppm1 5.966 ppm2 1.351
assign { 184} (( resid 35 and name HN )) (( resid 34 and name HN )) 3.839 1.152 1.152 peak 184 weight 1.00000E+00 volume 7.94392E+05 ppm1 5.966 ppm2 8.694
!assign { 1707} (( resid 35 and name HN )) ( resid 35 and name HB# ) 2.390 0.670 1.017 peak_x 1707 weight 1.00000E+00 volume 1.06927E+06 ppm1 8.701 ppm2 1.349
assign { 1186} (( resid 35 and name HN )) (( resid 36 and name HN )) 4.029 2.109 1.209 peak 1186 weight 1.00000E+00 volume 5.94109E+05 ppm1 7.542 ppm2 8.687
assign { 11} (( resid 35 and name HN )) (( resid 84 and name HB2 )) 2.852 0.856 1.356 peak_z 11 weight 1.00000E+00 volume 4.72048E+06 ppm1 8.694 ppm2 3.954
assign { 12} (( resid 35 and name HN )) (( resid 84 and name HB1 )) 3.406 1.022 1.522 peak_z 12 weight 1.00000E+00 volume 1.62837E+06 ppm1 8.700 ppm2 3.807
assign { 1704} (( resid 35 and name HN )) (( resid 84 and name HA )) 3.934 2.280 1.180 peak 1704 weight 1.00000E+00 volume 5.13336E+04 ppm1 8.701 ppm2 4.297
assign { 1195} (( resid 36 and name HN )) ( resid 35 and name HB# ) 3.035 0.911 0.911 peak 1195 weight 1.00000E+00 volume 2.58836E+05 ppm1 7.540 ppm2 1.328
assign { 1192} (( resid 36 and name HN )) (( resid 36 and name HB2 )) 2.910 0.873 0.873 peak 1192 weight 1.00000E+00 volume 4.18804E+06 ppm1 7.542 ppm2 3.914
assign { 1193} (( resid 36 and name HN )) (( resid 36 and name HA )) 2.982 0.895 0.895 peak 1193 weight 1.00000E+00 volume 3.61382E+06 ppm1 7.543 ppm2 3.759
assign { 1190} (( resid 36 and name HN )) (( resid 83 and name HA )) 4.777 1.433 1.433 peak 1190 weight 1.00000E+00 volume 2.13803E+05 ppm1 7.540 ppm2 4.889
assign { 329} (( resid 37 and name HN )) (( resid 36 and name HN )) 3.681 1.104 1.104 peak 329 weight 1.00000E+00 volume 5.23104E+05 ppm1 8.378 ppm2 7.539
assign { 1856} (( resid 37 and name HN )) (( resid 37 and name HB )) 3.808 1.142 1.142 peak 1856 weight 1.00000E+00 volume 2.72108E+04 ppm1 8.383 ppm2 2.127
assign { 325} (( resid 37 and name HN )) (( resid 38 and name HN )) 4.026 1.208 1.208 peak 325 weight 1.00000E+00 volume 5.96947E+05 ppm1 8.379 ppm2 8.827
assign { 1203} (( resid 38 and name HN )) (( resid 37 and name HB )) 4.036 1.211 1.211 peak 1203 weight 1.00000E+00 volume 5.88106E+05 ppm1 8.832 ppm2 2.146
assign { 1207} (( resid 38 and name HN )) (( resid 37 and name HA )) 2.651 0.795 0.795 peak 1207 weight 1.00000E+00 volume 6.78229E+05 ppm1 8.831 ppm2 4.265
!assign { 1202} (( resid 38 and name HN )) ( resid 38 and name HG2#) 3.075 0.922 1.222 peak_x 1202 weight 1.00000E+00 volume 3.00887E+06 ppm1 8.831 ppm2 1.204
assign { 1206} (( resid 38 and name HN )) (( resid 38 and name HB )) 2.913 0.874 0.874 peak 1206 weight 1.00000E+00 volume 4.26508E+05 ppm1 8.829 ppm2 4.032
assign { 1859} (( resid 38 and name HN )) (( resid 39 and name HN )) 4.290 1.287 1.287 peak 1859 weight 1.00000E+00 volume 4.07419E+05 ppm1 8.832 ppm2 9.571
assign { 1867} (( resid 39 and name HN )) (( resid 38 and name HA )) 3.154 0.946 0.946 peak 1867 weight 1.00000E+00 volume 2.42561E+05 ppm1 9.557 ppm2 4.226
assign { 1868} (( resid 39 and name HN )) (( resid 38 and name HB )) 3.711 1.113 1.113 peak 1868 weight 1.00000E+00 volume 9.73305E+05 ppm1 9.557 ppm2 4.039
assign { 1877} (( resid 39 and name HN )) ( resid 38 and name HG2#) 3.061 0.918 0.918 peak 1877 weight 1.00000E+00 volume 3.08921E+06 ppm1 9.559 ppm2 1.204
assign { 1869} (( resid 39 and name HN )) (( resid 39 and name HA1 )) 3.246 0.974 0.974 peak 1869 weight 1.00000E+00 volume 2.17436E+06 ppm1 9.561 ppm2 3.720
assign { 1870} (( resid 39 and name HN )) (( resid 39 and name HA2 )) 3.280 0.984 0.984 peak 1870 weight 1.00000E+00 volume 2.03942E+06 ppm1 9.559 ppm2 3.547
assign { 1223} (( resid 39 and name HN )) (( resid 40 and name HN )) 3.695 1.109 1.109 peak 1223 weight 1.00000E+00 volume 1.00157E+05 ppm1 7.699 ppm2 9.550
assign { 651} (( resid 39 and name HN )) (( resid 82 and name HN )) 3.944 1.183 1.683 peak_z 651 weight 1.00000E+00 volume 6.07201E+05 ppm1 9.285 ppm2 9.559
assign { 1219} (( resid 40 and name HN )) (( resid 40 and name HA )) 3.229 0.969 0.969 peak 1219 weight 1.00000E+00 volume 1.69876E+05 ppm1 7.699 ppm2 3.785
assign { 1222} (( resid 40 and name HN )) ( resid 40 and name HE# ) 3.442 1.032 1.532 peak_z 1222 weight 1.00000E+00 volume 1.52951E+06 ppm1 7.698 ppm2 7.005
assign { 1880} (( resid 40 and name HN )) (( resid 81 and name HA )) 3.635 1.091 1.091 peak 1880 weight 1.00000E+00 volume 1.10114E+06 ppm1 7.700 ppm2 5.468
assign { 1885} (( resid 41 and name HN )) (( resid 40 and name HA )) 3.296 0.989 0.989 peak 1885 weight 1.00000E+00 volume 1.48087E+05 ppm1 7.711 ppm2 3.781
assign { 1884} (( resid 41 and name HN )) (( resid 41 and name HA )) 3.564 1.069 1.069 peak 1884 weight 1.00000E+00 volume 1.16059E+05 ppm1 7.711 ppm2 4.426
assign { 1229} (( resid 41 and name HN )) (( resid 80 and name HN )) 3.630 1.089 1.089 peak 1229 weight 1.00000E+00 volume 9.34588E+04 ppm1 7.712 ppm2 9.191
assign { 1883} (( resid 42 and name HA )) (( resid 41 and name HN )) 3.971 1.191 1.191 peak 1883 weight 1.00000E+00 volume 5.57688E+04 ppm1 7.708 ppm2 4.632
assign { 1887} (( resid 42 and name HG2 )) (( resid 41 and name HN )) 3.657 1.097 1.097 peak 1887 weight 1.00000E+00 volume 8.45010E+04 ppm1 7.715 ppm2 1.235
assign { 1230} (( resid 42 and name HN )) (( resid 41 and name HN )) 3.979 1.194 1.194 peak 1230 weight 1.00000E+00 volume 5.86758E+04 ppm1 7.710 ppm2 9.001
assign { 1892} (( resid 42 and name HN )) (( resid 41 and name HA )) 3.153 0.946 0.946 peak 1892 weight 1.00000E+00 volume 2.58665E+06 ppm1 8.994 ppm2 4.431
assign { 1891} (( resid 42 and name HA )) (( resid 42 and name HN )) 3.229 0.969 0.969 peak 1891 weight 1.00000E+00 volume 2.24016E+06 ppm1 8.994 ppm2 4.633
assign { 1889} (( resid 42 and name HN )) (( resid 43 and name HN )) 3.552 1.066 1.066 peak 1889 weight 1.00000E+00 volume 9.39224E+05 ppm1 8.994 ppm2 8.686
assign { 1899} (( resid 42 and name HA )) (( resid 43 and name HN )) 2.801 0.840 0.840 peak 1899 weight 1.00000E+00 volume 2.60410E+05 ppm1 8.655 ppm2 4.652
!assign { 2002} (( resid 42 and name HA )) (( resid 80 and name HN )) 3.023 0.907 1.407 peak_z 2002 weight 1.00000E+00 volume 3.33248E+06 ppm1 9.186 ppm2 4.670
assign { 283} (( resid 42 and name HN )) (( resid 42 and name HG2 )) 3.091 0.927 0.927 peak 283 weight 1.00000E+00 volume 8.04217E+05 ppm1 9.009 ppm2 1.183
assign { 1894} (( resid 42 and name HN )) (( resid 42 and name HG1 )) 3.017 0.905 0.905 peak 1894 weight 1.00000E+00 volume 2.56773E+05 ppm1 8.990 ppm2 1.395
assign { 1903} (( resid 43 and name HN )) ( resid 43 and name HB# ) 2.960 0.888 0.888 peak 1903 weight 1.00000E+00 volume 3.77707E+06 ppm1 8.656 ppm2 1.380
assign { 1236} (( resid 43 and name HN )) (( resid 44 and name HN )) 3.284 0.985 0.985 peak 1236 weight 1.00000E+00 volume 2.02438E+06 ppm1 8.932 ppm2 8.671
assign { 1241} (( resid 44 and name HN )) ( resid 43 and name HB# ) 3.756 1.127 1.127 peak 1241 weight 1.00000E+00 volume 9.05747E+05 ppm1 8.936 ppm2 1.388
!assign { 1904} (( resid 44 and name HN )) (( resid 45 and name HA )) 3.308 0.992 1.292 peak_x 1904 weight 1.00000E+00 volume 1.94008E+06 ppm1 8.932 ppm2 4.473
assign { 1905} (( resid 44 and name HN )) (( resid 77 and name HA )) 1.8 0.0 3.2 peak 1905 weight 1.00000E+00 volume 4.89464E+05 ppm1 8.931 ppm2 4.315
assign { 1245} (( resid 45 and name HN )) (( resid 44 and name HN )) 3.136 0.941 0.941 peak 1245 weight 1.00000E+00 volume 2.67218E+06 ppm1 8.665 ppm2 8.947
assign { 1910} (( resid 45 and name HN )) (( resid 45 and name HA )) 3.312 0.994 0.994 peak 1910 weight 1.00000E+00 volume 1.68809E+05 ppm1 8.666 ppm2 4.465
assign { 1911} (( resid 45 and name HN )) (( resid 77 and name HA )) 1.8 0.0 3.2 peak_x 1911 weight 1.00000E+00 volume 2.97733E+04 ppm1 8.672 ppm2 4.277
assign { 1927} (( resid 46 and name HN )) (( resid 46 and name HA )) 3.598 1.079 1.079 peak 1927 weight 1.00000E+00 volume 1.17112E+06 ppm1 8.708 ppm2 5.199
assign { 1784} (( resid 46 and name HN )) (( resid 47 and name HN )) 3.613 1.084 1.084 peak 1784 weight 1.00000E+00 volume 5.37118E+04 ppm1 8.997 ppm2 8.722
assign { 1928} (( resid 46 and name HN )) (( resid 47 and name HA )) 4.079 1.224 1.224 peak 1928 weight 1.00000E+00 volume 4.43261E+04 ppm1 8.708 ppm2 4.979
assign { 1150} (( resid 46 and name HA )) (( resid 76 and name HN )) 3.780 1.134 1.134 peak 1150 weight 1.00000E+00 volume 6.95845E+04 ppm1 9.202 ppm2 5.181
assign { 1923} (( resid 46 and name HN )) (( resid 76 and name HN )) 4.331 1.299 1.299 peak 1923 weight 1.00000E+00 volume 3.85163E+05 ppm1 8.710 ppm2 9.212
assign { 1765} (( resid 46 and name HN )) (( resid 121 and name HN )) 4.081 1.224 1.224 peak 1765 weight 1.00000E+00 volume 1.39456E+04 ppm1 8.535 ppm2 8.697
! assign { 1930} (( resid 46 and name HN )) (( resid 121 and name HA )) 3.737 1.121 2.121 peak_zz 1930 weight 1.00000E+00 volume 8.57876E+04 ppm1 8.708 ppm2 4.263
assign { 1926} (( resid 46 and name HN )) (( resid 122 and name HN )) 4.158 1.247 1.247 peak 1926 weight 1.00000E+00 volume 4.91793E+05 ppm1 8.708 ppm2 8.078
assign { 1068} (( resid 47 and name HN )) (( resid 46 and name HA )) 3.053 0.916 0.916 peak 1068 weight 1.00000E+00 volume 2.12036E+05 ppm1 8.992 ppm2 5.189
assign { 1785} (( resid 47 and name HN )) (( resid 47 and name HA )) 3.491 1.047 1.047 peak 1785 weight 1.00000E+00 volume 9.87264E+04 ppm1 8.994 ppm2 4.976
assign { 1789} (( resid 47 and name HN )) ( resid 47 and name HG2#) 3.093 0.928 0.928 peak 1789 weight 1.00000E+00 volume 1.95267E+05 ppm1 8.994 ppm2 0.679
assign { 1790} (( resid 47 and name HN )) ( resid 47 and name HG1#) 3.503 1.051 1.051 peak 1790 weight 1.00000E+00 volume 1.37565E+06 ppm1 8.992 ppm2 0.532
assign { 1072} (( resid 47 and name HA )) (( resid 48 and name HN )) 3.244 0.973 0.973 peak 1072 weight 1.00000E+00 volume 2.17921E+06 ppm1 9.214 ppm2 4.981
assign { 1771} ( resid 47 and name HG1#) (( resid 48 and name HN )) 3.468 1.040 1.040 peak 1771 weight 1.00000E+00 volume 1.46086E+06 ppm1 9.217 ppm2 0.543
assign { 1786} (( resid 47 and name HN )) (( resid 73 and name HG2# )) 3.257 0.977 0.977 peak 1786 weight 1.00000E+00 volume 1.59455E+05 ppm1 8.992 ppm2 1.127
assign { 650} (( resid 47 and name HN )) (( resid 74 and name HN )) 3.781 1.134 1.134 peak 650 weight 1.00000E+00 volume 7.88397E+05 ppm1 8.995 ppm2 9.431
assign { 1725} (( resid 47 and name HB )) (( resid 120 and name HN )) 4.307 1.292 1.292 peak 1725 weight 1.00000E+00 volume 3.73923E+04 ppm1 9.337 ppm2 1.761
assign { 1078} (( resid 48 and name HN )) (( resid 47 and name HB )) 3.207 1.362 0.962 peak 1078 weight 1.00000E+00 volume 2.33397E+06 ppm1 9.215 ppm2 1.744
assign { 1767} (( resid 48 and name HN )) (( resid 48 and name HA )) 3.568 1.070 1.070 peak 1767 weight 1.00000E+00 volume 1.23194E+06 ppm1 9.214 ppm2 5.134
assign { 1073} (( resid 48 and name HN )) (( resid 120 and name HA )) 3.699 1.110 1.110 peak 1073 weight 1.00000E+00 volume 9.92447E+05 ppm1 9.214 ppm2 4.307
assign { 1076} (( resid 48 and name HN )) (( resid 120 and name HB )) 3.955 1.186 1.686 peak_z 1076 weight 1.00000E+00 volume 4.86307E+04 ppm1 9.215 ppm2 2.177
assign { 1718} (( resid 48 and name HN )) (( resid 120 and name HN )) 4.519 1.356 1.356 peak 1718 weight 1.00000E+00 volume 5.03455E+04 ppm1 9.331 ppm2 9.208
assign { 1796} (( resid 49 and name HN )) (( resid 48 and name HA )) 3.393 1.018 1.018 peak 1796 weight 1.00000E+00 volume 1.66484E+06 ppm1 9.118 ppm2 5.156
assign { 1795} (( resid 49 and name HN )) (( resid 73 and name HA )) 3.964 2.189 1.189 peak 1795 weight 1.00000E+00 volume 6.55248E+05 ppm1 9.113 ppm2 5.555
assign { 1803} (( resid 49 and name HN )) (( resid 73 and name HG2# )) 3.433 1.030 2.030 peak_zz 1803 weight 1.00000E+00 volume 1.11934E+05 ppm1 9.119 ppm2 1.116
assign { 1780} (( resid 50 and name HN )) (( resid 50 and name HG2# )) 3.507 1.052 1.052 peak 1780 weight 1.00000E+00 volume 1.36546E+06 ppm1 9.362 ppm2 1.243
assign { 1782} (( resid 50 and name HN )) (( resid 50 and name HA )) 3.062 0.918 0.918 peak 1782 weight 1.00000E+00 volume 3.08572E+06 ppm1 9.359 ppm2 5.089
assign { 1733} (( resid 50 and name HN )) (( resid 117 and name HN )) 4.184 1.255 1.255 peak 1733 weight 1.00000E+00 volume 4.35515E+05 ppm1 7.951 ppm2 9.363
!Removed from water refinement ARK!
! assign { 1779} (( resid 50 and name HN )) (( resid 118 and name HB )) 3.561 1.068 1.368 peak_x 1779 weight 1.00000E+00 volume 1.24629E+06 ppm1 9.358 ppm2 1.477
assign { 1783} (( resid 50 and name HN )) (( resid 118 and name HA )) 3.051 0.915 0.915 peak 1783 weight 1.00000E+00 volume 3.15049E+06 ppm1 9.363 ppm2 5.054
assign { 151} (( resid 51 and name HN )) (( resid 50 and name HN )) 5.365 1.609 1.609 peak 151 weight 1.00000E+00 volume 1.06610E+05 ppm1 7.886 ppm2 9.357
assign { 2086} (( resid 51 and name HN )) (( resid 50 and name HA )) 3.800 2.040 1.140 peak 2086 weight 1.00000E+00 volume 8.44557E+05 ppm1 7.886 ppm2 5.131
assign { 2089} (( resid 51 and name HN )) (( resid 50 and name HB )) 4.368 1.310 1.310 peak 2089 weight 1.00000E+00 volume 3.11402E+04 ppm1 7.884 ppm2 3.876
assign { 2093} (( resid 51 and name HN )) (( resid 50 and name HG2# )) 3.610 1.083 1.083 peak 2093 weight 1.00000E+00 volume 8.11976E+04 ppm1 7.883 ppm2 1.259
assign { 2088} (( resid 51 and name HN )) (( resid 51 and name HA )) 4.372 1.312 1.312 peak 2088 weight 1.00000E+00 volume 3.63953E+05 ppm1 7.879 ppm2 4.621
assign { 831} (( resid 51 and name HN )) (( resid 52 and name HN )) 4.009 1.203 1.203 peak 831 weight 1.00000E+00 volume 6.11739E+05 ppm1 8.234 ppm2 7.870
assign { 2084} (( resid 51 and name HN )) (( resid 71 and name HA )) 4.626 1.388 1.388 peak 2084 weight 1.00000E+00 volume 2.59221E+05 ppm1 7.886 ppm2 6.238
!assign { 2105} (( resid 52 and name HN )) (( resid 53 and name HN )) 2.639 0.792 1.092 peak_x 2105 weight 1.00000E+00 volume 9.54477E+04 ppm1 8.110 ppm2 8.249
!assign { 2098} (( resid 52 and name HN )) (( resid 67 and name HA )) 2.911 0.873 1.873 peak_zz 2098 weight 1.00000E+00 volume 4.17624E+06 ppm1 8.235 ppm2 4.346
assign { 2101} (( resid 52 and name HN )) (( resid 68 and name HG2# )) 3.672 1.102 1.102 peak 2101 weight 1.00000E+00 volume 6.88058E+04 ppm1 8.228 ppm2 1.216
!assign { 1438} (( resid 52 and name HN )) (( resid 115 and name HN )) 3.907 1.172 1.172 peak 1438 weight 1.00000E+00 volume 7.14855E+05 ppm1 9.175 ppm2 8.255
assign { 2109} (( resid 56 and name HN )) (( resid 55 and name HA )) 3.433 1.030 1.030 peak 2109 weight 1.00000E+00 volume 1.55187E+06 ppm1 8.138 ppm2 4.216
assign { 2110} (( resid 56 and name HN )) (( resid 56 and name HA )) 3.047 0.914 0.914 peak 2110 weight 1.00000E+00 volume 3.17486E+06 ppm1 8.135 ppm2 4.067
assign { 2114} (( resid 56 and name HN )) (( resid 56 and name HB2 )) 2.801 0.840 0.840 peak 2114 weight 1.00000E+00 volume 5.26337E+06 ppm1 8.131 ppm2 2.093
assign { 2107} (( resid 56 and name HN )) (( resid 57 and name HN )) 3.126 0.938 0.938 peak 2107 weight 1.00000E+00 volume 1.67088E+05 ppm1 8.136 ppm2 7.806
assign { 2119} (( resid 57 and name HN )) (( resid 56 and name HA )) 2.866 0.860 0.860 peak 2119 weight 1.00000E+00 volume 4.58273E+06 ppm1 7.766 ppm2 4.067
assign { 2123} (( resid 58 and name HN )) (( resid 57 and name HN )) 2.845 0.854 0.854 peak 2123 weight 1.00000E+00 volume 4.79205E+06 ppm1 7.867 ppm2 7.775
assign { 2124} (( resid 58 and name HN )) (( resid 58 and name HA )) 2.876 0.863 0.863 peak 2124 weight 1.00000E+00 volume 3.15933E+05 ppm1 7.869 ppm2 4.060
assign { 1253} (( resid 59 and name HN )) (( resid 58 and name HA )) 2.940 0.882 0.882 peak 1253 weight 1.00000E+00 volume 3.93221E+06 ppm1 7.848 ppm2 4.054
assign { 371} (( resid 60 and name HN )) (( resid 59 and name HN )) 2.992 0.898 0.898 peak 371 weight 1.00000E+00 volume 3.54259E+06 ppm1 7.995 ppm2 7.849
assign { 2135} (( resid 60 and name HN )) (( resid 60 and name HA )) 2.656 0.797 0.797 peak 2135 weight 1.00000E+00 volume 7.24415E+06 ppm1 7.998 ppm2 4.167
assign { 2138} (( resid 60 and name HN )) (( resid 61 and name HN )) 2.157 0.437 0.647 peak 2138 weight 1.00000E+00 volume 2.52566E+07 ppm1 7.972 ppm2 7.946
assign { 787} (( resid 61 and name HN )) (( resid 61 and name HA )) 2.611 0.783 0.783 peak 787 weight 1.00000E+00 volume 8.02620E+06 ppm1 7.973 ppm2 4.225
assign { 793} (( resid 61 and name HN )) (( resid 61 and name HB2 )) 2.787 0.836 0.836 peak 793 weight 1.00000E+00 volume 5.42351E+06 ppm1 7.973 ppm2 2.010
assign { 2140} (( resid 61 and name HG1 )) (( resid 61 and name HN )) 2.870 0.861 0.861 peak 2140 weight 1.00000E+00 volume 4.91851E+05 ppm1 7.972 ppm2 2.355
assign { 2141} (( resid 61 and name HN )) (( resid 61 and name HB1 )) 2.835 0.850 0.850 peak 2141 weight 1.00000E+00 volume 4.47227E+05 ppm1 7.972 ppm2 2.119
assign { 782} (( resid 61 and name HN )) (( resid 62 and name HN )) 2.665 0.800 0.800 peak 782 weight 1.00000E+00 volume 3.57290E+06 ppm1 7.972 ppm2 8.114
assign { 1258} (( resid 61 and name HG2 )) (( resid 62 and name HN )) 3.403 1.021 1.021 peak 1258 weight 1.00000E+00 volume 1.63591E+05 ppm1 8.117 ppm2 2.340
assign { 1255} (( resid 62 and name HN )) (( resid 61 and name HA )) 2.336 0.616 1.001 peak_x 1255 weight 1.00000E+00 volume 1.56561E+07 ppm1 8.117 ppm2 4.227
assign { 1259} (( resid 62 and name HN )) (( resid 61 and name HB1 )) 3.144 0.943 1.243 peak_x 1259 weight 1.00000E+00 volume 2.29844E+05 ppm1 8.115 ppm2 2.130
assign { 1260} (( resid 62 and name HN )) (( resid 61 and name HB2 )) 3.170 0.951 1.251 peak_x 1260 weight 1.00000E+00 volume 2.50523E+06 ppm1 8.115 ppm2 1.989
assign { 1256} (( resid 62 and name HN )) ( resid 62 and name HB# ) 2.441 0.721 0.732 peak 1256 weight 1.00000E+00 volume 1.20058E+07 ppm1 8.115 ppm2 1.381
assign { 1265} ( resid 62 and name HB# ) (( resid 63 and name HN )) 2.457 0.737 1.037 peak_x 1265 weight 1.00000E+00 volume 1.15600E+07 ppm1 7.955 ppm2 1.354
assign { 2147} (( resid 62 and name HN )) (( resid 63 and name HN )) 1.8 0.0 3.2 peak 2147 weight 1.00000E+00 volume 3.43822E+05 ppm1 7.955 ppm2 8.119
assign { 1262} (( resid 63 and name HN )) (( resid 63 and name HA )) 2.391 0.671 0.717 peak 1262 weight 1.00000E+00 volume 1.35888E+07 ppm1 7.953 ppm2 4.229
assign { 2150} (( resid 64 and name HN )) (( resid 63 and name HN )) 2.175 0.455 0.652 peak 2150 weight 1.00000E+00 volume 1.14422E+06 ppm1 8.013 ppm2 7.960
assign { 2154} (( resid 64 and name HN )) (( resid 63 and name HA )) 2.595 0.778 0.778 peak 2154 weight 1.00000E+00 volume 5.81159E+05 ppm1 8.018 ppm2 4.247
assign { 2153} (( resid 64 and name HN )) (( resid 64 and name HA )) 2.770 0.831 0.831 peak 2153 weight 1.00000E+00 volume 3.38943E+05 ppm1 8.017 ppm2 4.517
assign { 2149} (( resid 64 and name HN )) (( resid 65 and name HN )) 2.975 0.892 0.892 peak 2149 weight 1.00000E+00 volume 2.35409E+05 ppm1 8.017 ppm2 8.228
assign { 2162} (( resid 65 and name HN )) (( resid 64 and name HA )) 2.651 0.795 0.795 peak 2162 weight 1.00000E+00 volume 8.59993E+05 ppm1 8.245 ppm2 4.513
assign { 2161} (( resid 65 and name HN )) (( resid 65 and name HA )) 2.704 0.811 0.811 peak 2161 weight 1.00000E+00 volume 6.49924E+06 ppm1 8.242 ppm2 4.639
!assign { 1267} (( resid 66 and name HN )) (( resid 65 and name HN )) 3.199 0.960 1.260 peak_x 1267 weight 1.00000E+00 volume 2.37101E+06 ppm1 7.805 ppm2 8.225
assign { 1269} (( resid 66 and name HN )) (( resid 65 and name HA )) 2.849 0.855 0.855 peak 1269 weight 1.00000E+00 volume 4.75521E+06 ppm1 7.805 ppm2 4.643
assign { 1274} (( resid 67 and name HN )) (( resid 66 and name HN )) 2.790 0.837 0.837 peak 1274 weight 1.00000E+00 volume 4.62855E+05 ppm1 7.946 ppm2 7.814
assign { 1279} (( resid 67 and name HN )) (( resid 67 and name HA )) 2.760 0.828 0.828 peak 1279 weight 1.00000E+00 volume 5.74733E+06 ppm1 7.946 ppm2 4.381
!assign { 2172} (( resid 67 and name HN )) ( resid 67 and name HB# ) 2.406 0.686 1.022 peak_x 2172 weight 1.00000E+00 volume 1.30938E+07 ppm1 7.940 ppm2 1.350
assign { 2168} (( resid 67 and name HN )) (( resid 68 and name HA )) 3.565 1.069 1.069 peak 2168 weight 1.00000E+00 volume 1.37264E+05 ppm1 7.945 ppm2 4.629
assign { 893} (( resid 68 and name HN )) (( resid 67 and name HN )) 2.949 0.885 1.185 peak_z 893 weight 1.00000E+00 volume 1.62605E+06 ppm1 8.185 ppm2 7.953
assign { 1281} (( resid 68 and name HN )) (( resid 67 and name HA )) 2.388 0.668 0.716 peak 1281 weight 1.00000E+00 volume 1.36949E+07 ppm1 8.185 ppm2 4.377
assign { 1280} (( resid 68 and name HN )) (( resid 68 and name HA )) 3.068 0.920 0.920 peak 1280 weight 1.00000E+00 volume 3.04700E+06 ppm1 8.180 ppm2 4.606
assign { 1282} (( resid 68 and name HN )) (( resid 68 and name HB )) 2.877 0.863 0.863 peak 1282 weight 1.00000E+00 volume 5.07049E+05 ppm1 8.183 ppm2 4.118
!assign { 2176} (( resid 68 and name HN )) (( resid 68 and name HG2# )) 2.669 0.801 1.101 peak_x 2176 weight 1.00000E+00 volume 7.03742E+06 ppm1 8.187 ppm2 1.249
assign { 2096} (( resid 71 and name HN )) (( resid 71 and name HA )) 4.149 1.245 1.245 peak 2096 weight 1.00000E+00 volume 4.97848E+05 ppm1 8.235 ppm2 6.227
assign { 2097} (( resid 71 and name HN )) (( resid 72 and name HA )) 4.522 1.357 1.357 peak 2097 weight 1.00000E+00 volume 2.97116E+05 ppm1 8.237 ppm2 5.142
assign { 618} (( resid 72 and name HN )) (( resid 49 and name HN )) 1.8 0.0 3.2 peak 618 weight 1.00000E+00 volume 6.71703E+05 ppm1 8.745 ppm2 9.118
assign { 1817} (( resid 72 and name HN )) (( resid 50 and name HG2# )) 1.8 0.0 4.7 peak 1817 weight 1.00000E+00 volume 7.03349E+04 ppm1 8.743 ppm2 1.122
! assign { 832} (( resid 72 and name HN )) (( resid 71 and name HN )) 4.264 1.279 1.279 peak 832 weight 1.00000E+00 volume 3.19735E+05 ppm1 8.233 ppm2 8.736
assign { 1808} (( resid 72 and name HN )) (( resid 71 and name HA )) 3.394 1.018 1.018 peak 1808 weight 1.00000E+00 volume 1.66235E+06 ppm1 8.743 ppm2 6.244
! assign { 1807} (( resid 72 and name HN )) ( resid 72 and name HD# ) 3.212 0.964 0.964 peak 1807 weight 1.00000E+00 volume 1.58134E+05 ppm1 8.743 ppm2 6.886
! assign { 1809} (( resid 72 and name HN )) (( resid 72 and name HA )) 3.240 0.972 0.972 peak 1809 weight 1.00000E+00 volume 2.19790E+06 ppm1 8.740 ppm2 5.135
!assign { 901} (( resid 73 and name HN )) ( resid 72 and name HD# ) 3.423 1.027 1.027 peak 901 weight 1.00000E+00 volume 1.58109E+06 ppm1 8.755 ppm2 6.911
assign { 1821} (( resid 73 and name HN )) (( resid 72 and name HA )) 2.793 0.838 0.838 peak 1821 weight 1.00000E+00 volume 4.40833E+05 ppm1 8.757 ppm2 5.162
assign { 913} (( resid 73 and name HN )) (( resid 73 and name HG2# )) 3.531 1.059 1.059 peak 913 weight 1.00000E+00 volume 1.31094E+06 ppm1 8.756 ppm2 1.123
assign { 1820} (( resid 73 and name HN )) (( resid 73 and name HA )) 3.700 1.110 1.110 peak 1820 weight 1.00000E+00 volume 8.94233E+04 ppm1 8.748 ppm2 5.548
assign { 1822} (( resid 73 and name HN )) (( resid 73 and name HB )) 3.114 0.934 0.934 peak 1822 weight 1.00000E+00 volume 2.78674E+06 ppm1 8.754 ppm2 4.017
assign { 1126} (( resid 74 and name HN )) (( resid 47 and name HA )) 4.368 1.310 1.310 peak 1126 weight 1.00000E+00 volume 3.65989E+05 ppm1 9.425 ppm2 4.980
assign { 1129} (( resid 74 and name HN )) (( resid 47 and name HB )) 3.062 0.919 0.919 peak 1129 weight 1.00000E+00 volume 3.08297E+06 ppm1 9.425 ppm2 1.759
assign { 1132} (( resid 74 and name HN )) ( resid 47 and name HG2#) 3.315 0.994 0.994 peak 1132 weight 1.00000E+00 volume 1.17298E+05 ppm1 9.425 ppm2 0.695
assign { 1125} (( resid 74 and name HN )) (( resid 48 and name HA )) 3.088 0.926 0.926 peak 1125 weight 1.00000E+00 volume 2.93236E+06 ppm1 9.422 ppm2 5.150
assign { 1119} (( resid 74 and name HN )) (( resid 73 and name HN )) 3.965 1.189 1.189 peak 1119 weight 1.00000E+00 volume 6.54510E+05 ppm1 9.422 ppm2 8.745
assign { 1124} (( resid 74 and name HN )) (( resid 73 and name HA )) 3.139 0.942 0.942 peak 1124 weight 1.00000E+00 volume 2.65577E+06 ppm1 9.425 ppm2 5.546
assign { 1127} (( resid 74 and name HN )) (( resid 73 and name HB )) 3.466 1.040 1.040 peak 1127 weight 1.00000E+00 volume 1.46501E+06 ppm1 9.422 ppm2 4.023
assign { 1130} (( resid 74 and name HN )) (( resid 73 and name HG2# )) 2.993 0.898 0.898 peak 1130 weight 1.00000E+00 volume 3.13189E+05 ppm1 9.422 ppm2 1.118
assign { 1136} (( resid 74 and name HN )) (( resid 75 and name HN )) 4.297 1.289 1.289 peak 1136 weight 1.00000E+00 volume 4.03679E+05 ppm1 8.508 ppm2 9.437
assign { 1140} ( resid 74 and name HB# ) (( resid 75 and name HN )) 3.025 0.907 0.907 peak 1140 weight 1.00000E+00 volume 1.68700E+05 ppm1 8.508 ppm2 1.748
assign { 1138} (( resid 75 and name HN )) (( resid 74 and name HA )) 2.922 0.877 0.877 peak 1138 weight 1.00000E+00 volume 4.08259E+06 ppm1 8.505 ppm2 5.117
assign { 1824} (( resid 75 and name HN )) (( resid 75 and name HA )) 3.827 1.148 1.148 peak 1824 weight 1.00000E+00 volume 4.87708E+04 ppm1 8.507 ppm2 4.985
assign { 1148} (( resid 75 and name HN )) (( resid 76 and name HN )) 4.764 1.429 1.429 peak 1148 weight 1.00000E+00 volume 2.73229E+04 ppm1 9.202 ppm2 8.488
assign { 1156} (( resid 75 and name HG2# )) (( resid 76 and name HN )) 2.941 0.882 1.482 peak_z 1156 weight 1.00000E+00 volume 3.07078E+05 ppm1 9.202 ppm2 1.177
assign { 1235} (( resid 76 and name HN )) (( resid 44 and name HN )) 4.043 1.213 1.213 peak 1235 weight 1.00000E+00 volume 5.81959E+05 ppm1 8.936 ppm2 9.200
assign { 1906} (( resid 76 and name HB )) (( resid 44 and name HN )) 3.843 1.153 1.153 peak 1906 weight 1.00000E+00 volume 7.89296E+05 ppm1 8.933 ppm2 2.253
! assign { 1826} (( resid 77 and name HN )) (( resid 76 and name HN )) 3.336 1.001 1.001 peak 1826 weight 1.00000E+00 volume 4.23428E+04 ppm1 9.076 ppm2 9.172
! assign { 1831} (( resid 77 and name HN )) (( resid 77 and name HA )) 3.632 1.090 1.090 peak 1831 weight 1.00000E+00 volume 8.56558E+04 ppm1 9.073 ppm2 4.293
! assign { 1832} (( resid 77 and name HN )) (( resid 77 and name HB )) 3.360 1.008 1.008 peak 1832 weight 1.00000E+00 volume 1.13538E+05 ppm1 9.073 ppm2 4.123
! assign { 1834} (( resid 77 and name HN )) ( resid 77 and name HG2#) 3.025 0.907 1.207 peak_x 1834 weight 1.00000E+00 volume 2.37356E+05 ppm1 9.073 ppm2 1.126
assign { 1827} (( resid 77 and name HN )) (( resid 91 and name HN )) 1.8 0.0 3.2 peak 1827 weight 1.00000E+00 volume 4.22341E+04 ppm1 9.084 ppm2 9.175
assign { 1835} (( resid 77 and name HN )) ( resid 91 and name HG2#) 1.8 0.0 4.7 peak_z 1835 weight 1.00000E+00 volume 2.14653E+06 ppm1 9.075 ppm2 0.912
assign { 1830} (( resid 77 and name HN )) (( resid 92 and name HA )) 1.8 0.0 3.2 peak 1830 weight 1.00000E+00 volume 7.48104E+04 ppm1 9.073 ppm2 5.180
assign { 172} (( resid 78 and name HN )) (( resid 42 and name HA )) 3.558 1.068 1.368 peak_x 172 weight 1.00000E+00 volume 1.25168E+06 ppm1 7.065 ppm2 4.624
assign { 1998} (( resid 78 and name HN )) (( resid 43 and name HN )) 3.452 1.036 1.036 peak 1998 weight 1.00000E+00 volume 1.38977E+05 ppm1 7.069 ppm2 8.681
!assign { 1286} (( resid 78 and name HN )) ( resid 77 and name HG2#) 2.924 0.877 1.377 peak_z 1286 weight 1.00000E+00 volume 2.63429E+05 ppm1 7.062 ppm2 1.181
! assign { 1289} (( resid 78 and name HN )) (( resid 77 and name HB )) 3.422 1.027 1.027 peak 1289 weight 1.00000E+00 volume 1.23125E+05 ppm1 7.067 ppm2 4.153
! assign { 167} (( resid 78 and name HN )) (( resid 77 and name HN )) 3.460 1.038 1.038 peak 167 weight 1.00000E+00 volume 1.48193E+06 ppm1 7.065 ppm2 9.089
assign { 2279} (( resid 78 and name HN )) (( resid 77 and name HA )) 3.493 1.048 1.048 peak 2279 weight 1.00000E+00 volume 1.39861E+06 ppm1 7.065 ppm2 4.300
assign { 1287} (( resid 78 and name HN )) ( resid 78 and name HB# ) 2.711 0.813 0.813 peak 1287 weight 1.00000E+00 volume 6.17526E+05 ppm1 7.068 ppm2 1.370
assign { 1851} (( resid 78 and name HN )) (( resid 79 and name HN )) 3.943 1.183 1.183 peak 1851 weight 1.00000E+00 volume 6.76281E+05 ppm1 8.698 ppm2 7.060
assign { 1854} ( resid 78 and name HB# ) (( resid 79 and name HN )) 2.643 0.793 1.093 peak_x 1854 weight 1.00000E+00 volume 4.89027E+05 ppm1 8.702 ppm2 1.370
!assign { 183} (( resid 78 and name HN )) ( resid 90 and name HG1#) 2.936 0.881 1.881 peak_zz 183 weight 1.00000E+00 volume 3.96512E+06 ppm1 7.063 ppm2 0.810
assign { 1093} (( resid 78 and name HN )) (( resid 91 and name HN )) 4.943 1.483 1.483 peak 1093 weight 1.00000E+00 volume 1.74194E+05 ppm1 9.134 ppm2 7.058
!assign { 1290} (( resid 78 and name HN )) (( resid 91 and name HA )) 4.276 1.283 1.583 peak_z 1290 weight 1.00000E+00 volume 4.15823E+05 ppm1 7.063 ppm2 5.179
assign { 1852} (( resid 79 and name HN )) (( resid 79 and name HA )) 2.628 0.789 0.789 peak 1852 weight 1.00000E+00 volume 7.70673E+06 ppm1 8.697 ppm2 4.618
assign { 1292} (( resid 80 and name HN )) (( resid 79 and name HN )) 3.288 0.986 0.986 peak 1292 weight 1.00000E+00 volume 1.38550E+05 ppm1 9.184 ppm2 8.684
assign { 1294} (( resid 80 and name HN )) (( resid 79 and name HA )) 2.996 0.899 0.899 peak 1294 weight 1.00000E+00 volume 2.37711E+05 ppm1 9.188 ppm2 4.624
assign { 1296} (( resid 80 and name HN )) ( resid 80 and name HB# ) 2.867 0.860 0.860 peak 1296 weight 1.00000E+00 volume 3.29835E+05 ppm1 9.184 ppm2 1.412
assign { 494} (( resid 81 and name HN )) (( resid 39 and name HN )) 4.447 1.334 1.634 peak_x 494 weight 1.00000E+00 volume 3.28775E+05 ppm1 9.069 ppm2 9.575
! assign { 497} (( resid 81 and name HN )) (( resid 41 and name HN )) 4.014 1.204 2.204 peak_zz 497 weight 1.00000E+00 volume 6.07884E+05 ppm1 9.067 ppm2 7.714
assign { 2008} (( resid 81 and name HN )) (( resid 80 and name HA )) 2.825 0.847 0.847 peak 2008 weight 1.00000E+00 volume 4.31106E+05 ppm1 9.069 ppm2 4.876
assign { 2013} (( resid 81 and name HN )) ( resid 80 and name HB# ) 2.741 0.822 0.822 peak 2013 weight 1.00000E+00 volume 5.99458E+06 ppm1 9.069 ppm2 1.411
assign { 2007} (( resid 81 and name HN )) (( resid 81 and name HA )) 3.502 1.051 1.051 peak 2007 weight 1.00000E+00 volume 1.36350E+05 ppm1 9.071 ppm2 5.472
assign { 495} (( resid 81 and name HN )) (( resid 82 and name HN )) 3.505 1.052 1.052 peak 495 weight 1.00000E+00 volume 1.37049E+06 ppm1 9.069 ppm2 9.289
assign { 656} (( resid 82 and name HN )) (( resid 40 and name HN )) 3.677 1.103 1.103 peak 656 weight 1.00000E+00 volume 1.02798E+06 ppm1 9.286 ppm2 7.700
assign { 657} (( resid 82 and name HN )) ( resid 40 and name HE# ) 3.916 1.175 1.175 peak 657 weight 1.00000E+00 volume 7.04765E+05 ppm1 9.286 ppm2 7.021
assign { 2021} (( resid 82 and name HN )) (( resid 40 and name HA )) 3.677 1.103 1.603 peak_z 2021 weight 1.00000E+00 volume 5.00572E+04 ppm1 9.283 ppm2 3.769
assign { 2018} (( resid 82 and name HN )) (( resid 81 and name HA )) 3.356 1.007 1.007 peak 2018 weight 1.00000E+00 volume 1.77748E+06 ppm1 9.285 ppm2 5.472
assign { 2019} (( resid 82 and name HN )) (( resid 82 and name HA )) 4.071 1.221 1.221 peak 2019 weight 1.00000E+00 volume 5.58476E+05 ppm1 9.281 ppm2 5.233
assign { 653} (( resid 82 and name HN )) (( resid 83 and name HN )) 3.924 1.177 1.177 peak 653 weight 1.00000E+00 volume 4.66760E+05 ppm1 9.284 ppm2 8.806
assign { 1304} (( resid 82 and name HA )) (( resid 83 and name HN )) 3.214 0.964 1.464 peak_z 1304 weight 1.00000E+00 volume 2.30725E+06 ppm1 8.801 ppm2 5.228
assign { 1306} (( resid 83 and name HN )) (( resid 83 and name HA )) 3.875 1.163 1.163 peak 1306 weight 1.00000E+00 volume 4.79235E+04 ppm1 8.801 ppm2 4.883
assign { 1301} (( resid 83 and name HN )) (( resid 84 and name HN )) 4.028 1.208 1.208 peak 1301 weight 1.00000E+00 volume 3.16107E+04 ppm1 8.798 ppm2 8.569
assign { 1321} (( resid 83 and name HA )) (( resid 84 and name HN )) 3.345 1.003 1.003 peak 1321 weight 1.00000E+00 volume 1.81454E+06 ppm1 8.547 ppm2 4.874
assign { 2029} (( resid 83 and name HN )) (( resid 84 and name HA )) 4.395 1.318 1.318 peak 2029 weight 1.00000E+00 volume 3.52814E+05 ppm1 8.804 ppm2 4.266
assign { 1302} (( resid 83 and name HN )) (( resid 85 and name HN )) 4.144 1.243 1.243 peak 1302 weight 1.00000E+00 volume 3.91199E+04 ppm1 8.802 ppm2 8.371
assign { 1338} (( resid 83 and name HN )) (( resid 86 and name HN )) 3.922 1.177 1.677 peak 1338 weight 1.00000E+00 volume 6.98279E+05 ppm1 7.984 ppm2 8.794
assign { 1303} (( resid 83 and name HN )) (( resid 87 and name HN )) 3.156 0.947 0.947 peak 1303 weight 1.00000E+00 volume 6.10999E+04 ppm1 8.799 ppm2 8.179
assign { 1307} (( resid 83 and name HN )) (( resid 88 and name HA )) 3.976 1.193 1.693 peak_z 1307 weight 1.00000E+00 volume 2.96652E+04 ppm1 8.801 ppm2 4.602
assign { 2043} (( resid 84 and name HN )) (( resid 83 and name HB2 )) 3.046 0.914 1.414 peak_z 2043 weight 1.00000E+00 volume 2.64197E+05 ppm1 8.556 ppm2 2.841
assign { 1318} (( resid 84 and name HN )) (( resid 84 and name HA )) 3.378 1.014 1.014 peak 1318 weight 1.00000E+00 volume 9.05383E+04 ppm1 8.552 ppm2 4.331
assign { 1320} (( resid 84 and name HB1 )) (( resid 84 and name HN )) 3.287 0.986 0.986 peak 1320 weight 1.00000E+00 volume 7.83898E+04 ppm1 8.552 ppm2 3.864
assign { 1330} (( resid 84 and name HB1 )) (( resid 85 and name HN )) 2.743 0.823 1.123 peak_X 1330 weight 1.00000E+00 volume 5.41193E+05 ppm1 8.361 ppm2 3.756
!assign { 1342} (( resid 84 and name HB2 )) (( resid 86 and name HN )) 3.266 0.980 1.480 peak_z 1342 weight 1.00000E+00 volume 2.09521E+06 ppm1 7.982 ppm2 3.909
!assign { 1328} (( resid 85 and name HN )) ( resid 34 and name HG2#) 3.534 1.060 1.560 peak_z 1328 weight 1.00000E+00 volume 1.48095E+05 ppm1 8.363 ppm2 1.334
assign { 1331} (( resid 85 and name HN )) (( resid 83 and name HA )) 4.179 1.254 1.254 peak 1331 weight 1.00000E+00 volume 4.80053E+04 ppm1 8.361 ppm2 4.881
assign { 1315} (( resid 85 and name HN )) (( resid 84 and name HN )) 3.348 1.005 1.005 peak 1315 weight 1.00000E+00 volume 7.93450E+05 ppm1 8.559 ppm2 8.360
assign { 1324} (( resid 85 and name HN )) (( resid 86 and name HN )) 3.002 0.901 0.901 peak 1324 weight 1.00000E+00 volume 3.47377E+06 ppm1 8.363 ppm2 7.986
assign { 1325} (( resid 85 and name HN )) (( resid 87 and name HN )) 3.364 1.009 1.009 peak 1325 weight 1.00000E+00 volume 1.75343E+06 ppm1 8.361 ppm2 8.195
!assign { 2047} (( resid 86 and name HN )) (( resid 34 and name HG2# )) 3.270 0.981 1.481 peak_z 2047 weight 1.00000E+00 volume 1.39978E+05 ppm1 7.982 ppm2 1.345
assign { 1341} (( resid 86 and name HA2 )) (( resid 86 and name HN )) 3.109 0.933 0.933 peak 1341 weight 1.00000E+00 volume 2.81624E+06 ppm1 7.982 ppm2 4.264
!assign { 2035} (( resid 86 and name HA1 )) (( resid 87 and name HN )) 2.448 0.728 1.034 peak_x 2035 weight 1.00000E+00 volume 4.40096E+05 ppm1 8.191 ppm2 4.250
assign { 2038} (( resid 87 and name HN )) (( resid 83 and name HB2 )) 3.784 1.135 1.135 peak 2038 weight 1.00000E+00 volume 4.27767E+04 ppm1 8.191 ppm2 2.831
assign { 1335} (( resid 87 and name HN )) (( resid 86 and name HN )) 3.199 0.960 0.960 peak 1335 weight 1.00000E+00 volume 2.11445E+05 ppm1 7.982 ppm2 8.185
assign { 2034} (( resid 87 and name HA )) (( resid 87 and name HN )) 3.728 1.118 1.118 peak 2034 weight 1.00000E+00 volume 6.02614E+04 ppm1 8.186 ppm2 5.681
assign { 2037} (( resid 87 and name HN )) (( resid 87 and name HB2 )) 2.992 0.898 0.898 peak 2037 weight 1.00000E+00 volume 1.73481E+05 ppm1 8.196 ppm2 3.062
assign { 2039} (( resid 87 and name HN )) (( resid 87 and name HB1 )) 3.186 0.956 0.956 peak 2039 weight 1.00000E+00 volume 1.14735E+05 ppm1 8.189 ppm2 2.294
assign { 555} (( resid 88 and name HN )) (( resid 30 and name HN )) 5.267 1.580 1.580 peak 555 weight 1.00000E+00 volume 1.19082E+05 ppm1 9.017 ppm2 9.724
assign { 2051} (( resid 88 and name HN )) (( resid 30 and name HA )) 3.737 1.121 1.121 peak 2051 weight 1.00000E+00 volume 9.32945E+05 ppm1 9.015 ppm2 5.281
assign { 581} (( resid 88 and name HN )) (( resid 31 and name HG2# )) 2.986 0.896 1.196 peak_x 581 weight 1.00000E+00 volume 3.58739E+06 ppm1 9.017 ppm2 1.143
assign { 2050} (( resid 88 and name HN )) (( resid 31 and name HA )) 3.577 1.073 1.073 peak 2050 weight 1.00000E+00 volume 8.26421E+04 ppm1 9.017 ppm2 5.445
assign { 2053} (( resid 88 and name HN )) (( resid 31 and name HB )) 4.044 1.213 1.213 peak 2053 weight 1.00000E+00 volume 5.81286E+05 ppm1 9.015 ppm2 3.931
assign { 561} (( resid 88 and name HN )) (( resid 82 and name HA )) 4.181 1.254 1.254 peak 561 weight 1.00000E+00 volume 4.75958E+05 ppm1 9.017 ppm2 5.198
assign { 2025} (( resid 88 and name HB )) (( resid 82 and name HN )) 3.931 1.179 1.179 peak 2025 weight 1.00000E+00 volume 6.88412E+05 ppm1 9.286 ppm2 1.463
assign { 1313} (( resid 88 and name HB )) (( resid 83 and name HN )) 3.721 1.116 1.116 peak 1313 weight 1.00000E+00 volume 9.57346E+05 ppm1 8.804 ppm2 1.492
assign { 2049} (( resid 88 and name HN )) (( resid 87 and name HA )) 3.166 0.950 0.950 peak 2049 weight 1.00000E+00 volume 2.52150E+06 ppm1 9.017 ppm2 5.684
assign { 2056} (( resid 88 and name HN )) (( resid 87 and name HB2 )) 3.292 0.988 0.988 peak 2056 weight 1.00000E+00 volume 1.52370E+05 ppm1 9.018 ppm2 3.053
assign { 2057} (( resid 88 and name HN )) (( resid 87 and name HB1 )) 3.478 1.044 1.044 peak 2057 weight 1.00000E+00 volume 1.06540E+05 ppm1 9.014 ppm2 2.288
assign { 2059} (( resid 88 and name HN )) (( resid 88 and name HB )) 3.424 1.027 1.027 peak 2059 weight 1.00000E+00 volume 1.09082E+05 ppm1 9.014 ppm2 1.481
assign { 1030} (( resid 89 and name HA )) (( resid 28 and name HN )) 3.402 1.021 2.021 peak_zz 1030 weight 1.00000E+00 volume 1.63866E+06 ppm1 9.199 ppm2 5.147
assign { 1581} (( resid 89 and name HA )) (( resid 29 and name HN )) 4.175 1.252 1.252 peak 1581 weight 1.00000E+00 volume 4.79879E+05 ppm1 7.974 ppm2 5.125
assign { 62} (( resid 89 and name HN )) (( resid 30 and name HN )) 4.251 1.275 1.275 peak 62 weight 1.00000E+00 volume 4.30914E+05 ppm1 9.719 ppm2 9.302
assign { 1844} (( resid 89 and name HN )) (( resid 80 and name HA )) 4.697 1.409 1.409 peak 1844 weight 1.00000E+00 volume 2.36631E+05 ppm1 9.316 ppm2 4.837
!assign { 2005} (( resid 89 and name HN )) (( resid 81 and name HN )) 3.703 1.111 1.111 peak 2005 weight 1.00000E+00 volume 3.38677E+04 ppm1 9.071 ppm2 9.342
assign { 27} (( resid 89 and name HN )) (( resid 88 and name HN )) 3.741 1.122 1.122 peak 27 weight 1.00000E+00 volume 9.26763E+05 ppm1 9.318 ppm2 9.084
assign { 1846} (( resid 89 and name HN )) (( resid 88 and name HA )) 3.071 0.921 0.921 peak 1846 weight 1.00000E+00 volume 2.03730E+05 ppm1 9.321 ppm2 4.561
assign { 1849} (( resid 89 and name HN )) (( resid 88 and name HB )) 3.386 1.016 1.016 peak 1849 weight 1.00000E+00 volume 9.22659E+04 ppm1 9.319 ppm2 1.463
assign { 30} (( resid 89 and name HN )) (( resid 89 and name HA )) 3.462 1.039 1.039 peak 30 weight 1.00000E+00 volume 1.47557E+06 ppm1 9.320 ppm2 5.185
assign { 1847} (( resid 89 and name HN )) (( resid 89 and name HB )) 3.135 0.941 0.941 peak 1847 weight 1.00000E+00 volume 1.85243E+05 ppm1 9.323 ppm2 3.958
assign { 2067} (( resid 89 and name HB )) (( resid 90 and name HN )) 3.783 1.135 1.135 peak 2067 weight 1.00000E+00 volume 7.54948E+04 ppm1 9.124 ppm2 3.969
assign { 2068} (( resid 90 and name HB )) (( resid 90 and name HN )) 3.529 1.059 1.059 peak 2068 weight 1.00000E+00 volume 9.25116E+04 ppm1 9.126 ppm2 1.766
assign { 1096} (( resid 90 and name HA )) (( resid 91 and name HN )) 3.275 0.983 0.983 peak 1096 weight 1.00000E+00 volume 2.05835E+06 ppm1 9.136 ppm2 4.884
assign { 1098} (( resid 90 and name HB )) (( resid 91 and name HN )) 3.497 1.049 1.049 peak 1098 weight 1.00000E+00 volume 1.38881E+06 ppm1 9.136 ppm2 1.750
assign { 1032} (( resid 91 and name HB )) (( resid 28 and name HN )) 3.680 1.104 1.104 peak 1032 weight 1.00000E+00 volume 1.02269E+06 ppm1 9.202 ppm2 3.765
assign { 1099} (( resid 91 and name HN )) ( resid 78 and name HB# ) 3.368 1.010 1.010 peak 1099 weight 1.00000E+00 volume 1.50634E+05 ppm1 9.132 ppm2 1.410
assign { 1291} (( resid 91 and name HB )) (( resid 78 and name HN )) 5.465 1.639 1.639 peak 1291 weight 1.00000E+00 volume 9.54366E+04 ppm1 7.065 ppm2 3.752
assign { 1094} (( resid 91 and name HN )) (( resid 91 and name HA )) 3.723 1.117 1.117 peak 1094 weight 1.00000E+00 volume 9.55042E+05 ppm1 9.136 ppm2 5.175
assign { 1097} (( resid 91 and name HB )) (( resid 91 and name HN )) 3.315 0.994 0.994 peak 1097 weight 1.00000E+00 volume 1.91619E+06 ppm1 9.135 ppm2 3.754
!assign { 1100} (( resid 91 and name HN )) (( resid 91 and name HG2# )) 2.809 0.843 1.143 peak_x 1100 weight 1.00000E+00 volume 4.48707E+05 ppm1 9.136 ppm2 1.017
assign { 1454} (( resid 92 and name HN )) (( resid 26 and name HN )) 2.942 0.883 0.883 peak 1454 weight 1.00000E+00 volume 3.91843E+06 ppm1 9.368 ppm2 9.278
assign { 2075} (( resid 92 and name HN )) ( resid 26 and name HD# ) 4.497 1.349 1.349 peak 2075 weight 1.00000E+00 volume 1.79765E+04 ppm1 9.261 ppm2 7.033
assign { 2076} (( resid 92 and name HN )) (( resid 27 and name HA )) 3.873 1.162 1.162 peak 2076 weight 1.00000E+00 volume 3.67300E+04 ppm1 9.265 ppm2 5.513
!assign { 1137} (( resid 92 and name HN )) (( resid 75 and name HN )) 4.337 1.301 1.301 peak_y 1137 weight 1.00000E+00 volume 3.81789E+05 ppm1 8.513 ppm2 9.213
assign { 19} (( resid 92 and name HN )) (( resid 91 and name HB )) 4.245 1.274 1.274 peak 19 weight 1.00000E+00 volume 4.34139E+05 ppm1 9.264 ppm2 3.756
assign { 2074} (( resid 92 and name HN )) (( resid 91 and name HN )) 3.756 1.127 1.127 peak 2074 weight 1.00000E+00 volume 9.05116E+05 ppm1 9.266 ppm2 9.122
assign { 2081} (( resid 92 and name HN )) (( resid 91 and name HG2# )) 3.144 0.943 0.943 peak 2081 weight 1.00000E+00 volume 2.63314E+06 ppm1 9.265 ppm2 1.018
!assign { 25} (( resid 92 and name HN )) (( resid 92 and name HB2 )) 4.210 2.563 1.563 peak_x 25 weight 1.00000E+00 volume 4.56671E+05 ppm1 9.264 ppm2 0.220
assign { 2077} (( resid 92 and name HN )) (( resid 92 and name HA )) 3.365 1.009 1.009 peak 2077 weight 1.00000E+00 volume 8.92290E+04 ppm1 9.263 ppm2 5.167
assign { 2082} (( resid 92 and name HN )) (( resid 92 and name HG )) 3.230 0.969 0.969 peak 2082 weight 1.00000E+00 volume 2.23729E+06 ppm1 9.265 ppm2 0.717
! assign { 15} (( resid 92 and name HN )) (( resid 93 and name HN )) 3.906 1.172 1.172 peak 15 weight 1.00000E+00 volume 2.02876E+05 ppm1 9.262 ppm2 8.443
assign { 1688} (( resid 93 and name HN )) (( resid 26 and name HN )) 1.8 0.0 3.2 peak_z 1688 weight 1.00000E+00 volume 1.01796E+06 ppm1 9.365 ppm2 8.433
assign { 1112} (( resid 93 and name HN )) (( resid 75 and name HG2# )) 1.8 0.0 4.7 peak 1112 weight 1.00000E+00 volume 3.65025E+05 ppm1 8.440 ppm2 1.133
assign { 1839} (( resid 93 and name HN )) (( resid 75 and name HN )) 1.8 0.0 3.2 peak 1839 weight 1.00000E+00 volume 3.11724E+06 ppm1 8.444 ppm2 8.523
!removed water refine ARK
! assign { 1109} (( resid 93 and name HN )) (( resid 76 and name HB )) 1.8 0.0 3.7 peak_z 1109 weight 1.00000E+00 volume 1.95973E+04 ppm1 8.440 ppm2 2.289
assign { 1840} (( resid 93 and name HN )) (( resid 76 and name HA )) 1.8 0.0 3.2 peak 1840 weight 1.00000E+00 volume 2.12406E+05 ppm1 8.441 ppm2 4.068
! assign { 1105} (( resid 93 and name HN )) (( resid 92 and name HA )) 3.140 0.942 0.942 peak 1105 weight 1.00000E+00 volume 2.65181E+06 ppm1 8.442 ppm2 5.165
! assign { 1113} (( resid 93 and name HN )) (( resid 92 and name HG )) 3.065 0.920 0.920 peak 1113 weight 1.00000E+00 volume 2.78173E+05 ppm1 8.440 ppm2 0.730
! assign { 1352} (( resid 93 and name HB2 )) (( resid 94 and name HN )) 3.170 0.951 0.951 peak 1352 weight 1.00000E+00 volume 2.50509E+06 ppm1 8.415 ppm2 4.021
assign { 1350} (( resid 94 and name HN )) (( resid 25 and name HA )) 1.8 0.0 3.2 peak 1350 weight 1.00000E+00 volume 1.58608E+06 ppm1 8.418 ppm2 5.620
assign { 1356} (( resid 94 and name HN )) (( resid 25 and name HB2 )) 1.8 0.0 3.2 peak_x 1356 weight 1.00000E+00 volume 4.35477E+04 ppm1 8.418 ppm2 2.117
assign { 2182} (( resid 94 and name HN )) (( resid 25 and name HB1 )) 1.8 0.0 3.2 peak 2182 weight 1.00000E+00 volume 2.18298E+04 ppm1 8.415 ppm2 1.912
! assign { 1351} (( resid 94 and name HN )) (( resid 93 and name HA )) 2.980 0.894 0.894 peak 1351 weight 1.00000E+00 volume 3.62647E+06 ppm1 8.412 ppm2 4.486
! assign { 1349} (( resid 94 and name HN )) (( resid 95 and name HN )) 3.500 1.050 1.050 peak 1349 weight 1.00000E+00 volume 7.55363E+04 ppm1 8.418 ppm2 7.618
! assign { 1359} (( resid 95 and name HN )) (( resid 95 and name HA )) 2.758 0.827 0.827 peak 1359 weight 1.00000E+00 volume 4.45146E+05 ppm1 7.613 ppm2 4.530
! assign { 1362} (( resid 95 and name HN )) (( resid 95 and name HB )) 3.637 1.091 1.091 peak 1362 weight 1.00000E+00 volume 1.00024E+05 ppm1 7.612 ppm2 1.635
! assign { 1363} (( resid 95 and name HN )) (( resid 97 and name HB )) 3.978 1.194 1.194 peak 1363 weight 1.00000E+00 volume 4.88146E+04 ppm1 7.618 ppm2 1.165
! assign { 1370} (( resid 95 and name HB )) (( resid 97 and name HN )) 3.817 1.145 1.145 peak 1370 weight 1.00000E+00 volume 8.22312E+05 ppm1 6.439 ppm2 1.625
assign { 1369} (( resid 97 and name HN )) (( resid 96 and name HA )) 3.142 0.943 0.943 peak 1369 weight 1.00000E+00 volume 2.64034E+06 ppm1 6.441 ppm2 3.527
assign { 1368} (( resid 97 and name HN )) (( resid 97 and name HA )) 3.532 1.060 1.060 peak 1368 weight 1.00000E+00 volume 1.30872E+06 ppm1 6.441 ppm2 4.141
assign { 1371} (( resid 97 and name HB )) (( resid 97 and name HN )) 3.019 0.906 0.906 peak 1371 weight 1.00000E+00 volume 3.35350E+06 ppm1 6.446 ppm2 1.213
assign { 1372} (( resid 97 and name HN )) ( resid 97 and name HG2#) 2.677 0.803 0.803 peak 1372 weight 1.00000E+00 volume 6.90076E+06 ppm1 6.441 ppm2 0.566
assign { 1365} (( resid 97 and name HN )) (( resid 98 and name HN )) 4.053 1.216 1.216 peak 1365 weight 1.00000E+00 volume 5.73196E+05 ppm1 6.442 ppm2 8.255
assign { 1366} (( resid 97 and name HN )) ( resid 98 and name HD# ) 3.762 1.128 1.428 peak_x 1366 weight 1.00000E+00 volume 8.97021E+05 ppm1 6.446 ppm2 6.863
assign { 2197} (( resid 97 and name HB )) (( resid 98 and name HN )) 4.131 1.239 1.239 peak 2197 weight 1.00000E+00 volume 5.11682E+05 ppm1 8.213 ppm2 1.222
assign { 2190} (( resid 98 and name HN )) (( resid 97 and name HA )) 3.140 0.942 0.942 peak 2190 weight 1.00000E+00 volume 1.41556E+05 ppm1 8.225 ppm2 4.162
assign { 2198} (( resid 98 and name HN )) (( resid 97 and name HG12)) 4.416 1.325 1.325 peak 2198 weight 1.00000E+00 volume 4.41020E+04 ppm1 8.218 ppm2 1.021
assign { 2200} (( resid 98 and name HN )) (( resid 97 and name HG11)) 3.532 1.060 1.060 peak 2200 weight 1.00000E+00 volume 1.21191E+05 ppm1 8.215 ppm2 0.608
assign { 2189} (( resid 98 and name HN )) (( resid 98 and name HA )) 3.752 1.926 1.126 peak 2189 weight 1.00000E+00 volume 6.70030E+04 ppm1 8.217 ppm2 4.724
OR { 2189} (( resid 99 and name HN )) (( resid 98 and name HA ))
assign { 2187} ( resid 98 and name HD# ) (( resid 99 and name HN )) 3.488 1.047 1.047 peak 2187 weight 1.00000E+00 volume 7.59468E+04 ppm1 8.220 ppm2 6.859
assign { 2188} (( resid 99 and name HA )) (( resid 99 and name HN )) 3.850 1.955 1.155 peak 2188 weight 1.00000E+00 volume 7.79945E+05 ppm1 8.211 ppm2 4.750
assign { 2196} (( resid 99 and name HB2 )) (( resid 99 and name HN )) 3.162 0.948 0.948 peak 2196 weight 1.00000E+00 volume 2.54441E+06 ppm1 8.218 ppm2 2.630
assign { 1375} (( resid 100 and name HN )) (( resid 99 and name HA )) 2.911 0.873 0.873 peak 1375 weight 1.00000E+00 volume 2.08906E+05 ppm1 8.207 ppm2 4.737
assign { 2203} (( resid 100 and name HN )) (( resid 99 and name HN )) 2.262 0.542 0.679 peak 2203 weight 1.00000E+00 volume 3.89050E+05 ppm1 8.213 ppm2 8.263
assign { 1381} (( resid 100 and name HN )) ( resid 100 and name HG2#) 2.853 0.856 0.856 peak 1381 weight 1.00000E+00 volume 3.11568E+05 ppm1 8.210 ppm2 1.030
assign { 1376} (( resid 101 and name HN )) (( resid 100 and name HA )) 2.647 0.794 0.794 peak 1376 weight 1.00000E+00 volume 7.38261E+06 ppm1 8.213 ppm2 4.456
assign { 1377} (( resid 101 and name HN )) (( resid 101 and name HB )) 2.575 0.772 0.772 peak 1377 weight 1.00000E+00 volume 8.71793E+06 ppm1 8.213 ppm2 4.306
assign { 2205} (( resid 101 and name HN )) (( resid 102 and name HN )) 3.075 0.923 0.923 peak 2205 weight 1.00000E+00 volume 1.57711E+05 ppm1 8.351 ppm2 8.229
assign { 2209} (( resid 101 and name HB )) (( resid 102 and name HN )) 2.760 0.828 0.828 peak 2209 weight 1.00000E+00 volume 5.74771E+06 ppm1 8.347 ppm2 4.328
assign { 2214} (( resid 102 and name HN )) (( resid 101 and name HG2# )) 3.807 1.142 1.142 peak 2214 weight 1.00000E+00 volume 4.62984E+04 ppm1 8.347 ppm2 1.016
assign { 2206} (( resid 102 and name HN )) (( resid 102 and name HD21)) 4.410 1.323 1.323 peak 2206 weight 1.00000E+00 volume 2.37118E+04 ppm1 8.357 ppm2 7.718
assign { 2207} (( resid 102 and name HN )) (( resid 102 and name HD22)) 3.949 1.185 1.185 peak 2207 weight 1.00000E+00 volume 2.91885E+04 ppm1 8.349 ppm2 6.959
assign { 2208} (( resid 102 and name HN )) (( resid 102 and name HA )) 3.484 1.045 1.045 peak 2208 weight 1.00000E+00 volume 7.48786E+04 ppm1 8.354 ppm2 4.914
!assign { 2216} (( resid 104 and name HN )) (( resid 102 and name HA )) 4.441 1.332 1.632 peak_x 2216 weight 1.00000E+00 volume 3.31456E+05 ppm1 8.342 ppm2 4.922
assign { 2218} (( resid 104 and name HN )) (( resid 103 and name HA )) 2.798 0.839 0.839 peak 2218 weight 1.00000E+00 volume 5.30707E+05 ppm1 8.340 ppm2 4.380
assign { 2219} (( resid 104 and name HN )) (( resid 104 and name HA )) 2.843 0.853 0.853 peak 2219 weight 1.00000E+00 volume 5.20073E+05 ppm1 8.345 ppm2 4.180
assign { 1384} (( resid 104 and name HN )) (( resid 105 and name HN )) 2.953 0.886 0.886 peak 1384 weight 1.00000E+00 volume 4.24809E+05 ppm1 7.878 ppm2 8.336
assign { 1389} (( resid 105 and name HN )) (( resid 103 and name HA )) 3.424 1.027 1.027 peak 1389 weight 1.00000E+00 volume 1.28709E+05 ppm1 7.877 ppm2 4.363
!assign { 1390} (( resid 105 and name HN )) (( resid 104 and name HA )) 2.799 0.840 2.140 peak_x 1390 weight 1.00000E+00 volume 4.26284E+05 ppm1 7.874 ppm2 4.174
assign { 1387} (( resid 105 and name HN )) ( resid 105 and name HE# ) 4.075 1.223 1.223 peak 1387 weight 1.00000E+00 volume 5.54665E+05 ppm1 7.880 ppm2 6.704
assign { 1388} (( resid 105 and name HN )) (( resid 105 and name HA )) 2.979 0.894 0.894 peak 1388 weight 1.00000E+00 volume 3.63361E+06 ppm1 7.878 ppm2 4.523
assign { 834} (( resid 106 and name HN )) (( resid 104 and name HN )) 4.126 1.238 1.238 peak 834 weight 1.00000E+00 volume 5.14768E+05 ppm1 8.338 ppm2 8.030
assign { 1385} (( resid 106 and name HN )) (( resid 105 and name HN )) 2.798 0.839 0.839 peak 1385 weight 1.00000E+00 volume 3.64893E+05 ppm1 7.881 ppm2 8.012
assign { 1398} (( resid 106 and name HN )) ( resid 105 and name HD# ) 3.566 1.070 1.070 peak 1398 weight 1.00000E+00 volume 1.23603E+06 ppm1 8.024 ppm2 6.943
assign { 773} (( resid 106 and name HB1 )) (( resid 106 and name HN )) 2.771 0.831 0.831 peak 773 weight 1.00000E+00 volume 5.61711E+06 ppm1 8.026 ppm2 2.813
assign { 1400} (( resid 106 and name HN )) (( resid 106 and name HA )) 2.643 0.793 0.793 peak 1400 weight 1.00000E+00 volume 7.45965E+06 ppm1 8.026 ppm2 4.612
assign { 1402} (( resid 106 and name HN )) (( resid 107 and name HA )) 3.381 1.014 1.014 peak 1402 weight 1.00000E+00 volume 1.70255E+06 ppm1 8.024 ppm2 4.372
assign { 1406} (( resid 107 and name HN )) (( resid 106 and name HA )) 3.351 1.005 1.005 peak 1406 weight 1.00000E+00 volume 1.79439E+06 ppm1 8.080 ppm2 4.624
assign { 1407} (( resid 107 and name HN )) (( resid 107 and name HA )) 3.377 1.013 1.013 peak 1407 weight 1.00000E+00 volume 9.36696E+04 ppm1 8.075 ppm2 4.400
assign { 1409} (( resid 107 and name HN )) (( resid 106 and name HB1 )) 3.448 1.034 1.034 peak 1409 weight 1.00000E+00 volume 1.51360E+06 ppm1 8.075 ppm2 2.797
assign { 1408} (( resid 107 and name HN )) (( resid 107 and name HB2 )) 3.317 0.995 0.995 peak 1408 weight 1.00000E+00 volume 1.15169E+05 ppm1 8.075 ppm2 3.874
assign { 469} (( resid 108 and name HN )) (( resid 107 and name HN )) 3.216 0.965 0.965 peak 469 weight 1.00000E+00 volume 2.29591E+06 ppm1 7.886 ppm2 8.091
assign { 2229} (( resid 108 and name HN )) (( resid 107 and name HA )) 2.825 0.848 0.848 peak 2229 weight 1.00000E+00 volume 2.35772E+05 ppm1 7.890 ppm2 4.377
assign { 1411} (( resid 108 and name HN )) (( resid 108 and name HB )) 2.983 0.895 0.895 peak 1411 weight 1.00000E+00 volume 1.69608E+05 ppm1 7.887 ppm2 2.102
assign { 2230} (( resid 108 and name HN )) (( resid 108 and name HA )) 2.893 0.868 0.868 peak 2230 weight 1.00000E+00 volume 2.35404E+05 ppm1 7.884 ppm2 4.162
!assign { 747} (( resid 108 and name HN )) (( resid 109 and name HN )) 3.215 0.964 1.264 peak_x 747 weight 1.00000E+00 volume 1.83307E+06 ppm1 8.273 ppm2 7.895
assign { 1413} (( resid 109 and name HN )) (( resid 108 and name HB )) 3.116 0.935 0.935 peak 1413 weight 1.00000E+00 volume 2.23779E+05 ppm1 8.271 ppm2 2.088
assign { 2237} (( resid 109 and name HN )) (( resid 108 and name HA )) 2.614 0.784 0.784 peak 2237 weight 1.00000E+00 volume 6.82230E+05 ppm1 8.271 ppm2 4.176
assign { 2236} (( resid 109 and name HN )) (( resid 109 and name HA )) 2.981 0.894 0.894 peak 2236 weight 1.00000E+00 volume 2.64243E+05 ppm1 8.271 ppm2 4.463
assign { 745} (( resid 109 and name HN )) (( resid 110 and name HN )) 3.598 1.079 1.079 peak 745 weight 1.00000E+00 volume 1.05094E+06 ppm1 8.274 ppm2 8.574
assign { 1415} (( resid 110 and name HN )) (( resid 109 and name HA )) 2.896 0.869 0.869 peak 1415 weight 1.00000E+00 volume 3.18660E+05 ppm1 8.558 ppm2 4.475
assign { 2242} (( resid 110 and name HN )) (( resid 110 and name HB2 )) 3.594 1.078 1.078 peak 2242 weight 1.00000E+00 volume 1.17952E+06 ppm1 8.560 ppm2 1.918
assign { 2243} (( resid 110 and name HN )) (( resid 110 and name HB1 )) 3.299 0.990 0.990 peak 2243 weight 1.00000E+00 volume 1.97258E+06 ppm1 8.560 ppm2 1.631
assign { 1424} (( resid 110 and name HN )) (( resid 111 and name HN )) 3.731 1.119 1.119 peak 1424 weight 1.00000E+00 volume 3.86787E+04 ppm1 8.387 ppm2 8.546
assign { 1419} (( resid 111 and name HN )) (( resid 110 and name HA )) 3.339 1.002 1.002 peak 1419 weight 1.00000E+00 volume 1.03367E+05 ppm1 8.388 ppm2 4.473
assign { 1421} (( resid 111 and name HN )) (( resid 110 and name HB2 )) 3.525 1.057 1.057 peak 1421 weight 1.00000E+00 volume 1.32531E+06 ppm1 8.385 ppm2 1.885
assign { 1422} (( resid 111 and name HN )) (( resid 110 and name HB1 )) 3.756 1.127 1.127 peak 1422 weight 1.00000E+00 volume 9.04766E+05 ppm1 8.387 ppm2 1.599
assign { 1420} (( resid 111 and name HG2 )) (( resid 111 and name HN )) 3.610 1.083 1.083 peak 1420 weight 1.00000E+00 volume 1.14791E+06 ppm1 8.387 ppm2 2.237
assign { 1423} (( resid 111 and name HN )) (( resid 111 and name HA )) 4.420 1.326 1.326 peak 1423 weight 1.00000E+00 volume 2.39376E+04 ppm1 8.389 ppm2 4.975
assign { 1425} (( resid 112 and name HN )) (( resid 14 and name HB )) 3.765 1.130 1.430 peak_x 1425 weight 1.00000E+00 volume 5.73364E+04 ppm1 7.402 ppm2 4.151
assign { 2248} (( resid 112 and name HN )) (( resid 111 and name HA )) 3.685 1.706 1.106 peak 2248 weight 1.00000E+00 volume 8.29110E+04 ppm1 7.398 ppm2 4.976
assign { 218} (( resid 112 and name HN )) (( resid 112 and name HB )) 4.027 1.208 1.208 peak 218 weight 1.00000E+00 volume 5.95739E+05 ppm1 7.397 ppm2 2.021
assign { 2254} (( resid 113 and name HN )) (( resid 12 and name HA )) 3.785 1.136 1.136 peak 2254 weight 1.00000E+00 volume 7.08563E+04 ppm1 8.588 ppm2 4.174
assign { 1428} (( resid 113 and name HN )) (( resid 55 and name HG )) 4.272 1.282 1.282 peak 1428 weight 1.00000E+00 volume 2.73262E+04 ppm1 8.589 ppm2 1.467
assign { 210} (( resid 113 and name HN )) (( resid 112 and name HN )) 5.085 1.525 1.525 peak 210 weight 1.00000E+00 volume 1.47038E+05 ppm1 7.401 ppm2 8.586
assign { 117} (( resid 113 and name HN )) (( resid 113 and name HA )) 4.592 2.677 1.377 peak 117 weight 1.00000E+00 volume 2.71180E+05 ppm1 8.588 ppm2 4.719
!assign { 122} (( resid 113 and name HN )) ( resid 114 and name HB# ) 4.488 1.346 1.346 peak 122 weight 1.00000E+00 volume 3.11116E+05 ppm1 8.587 ppm2 1.193
assign { 1432} (( resid 113 and name HA )) (( resid 114 and name HN )) 3.170 0.951 0.951 peak 1432 weight 1.00000E+00 volume 2.50581E+06 ppm1 8.607 ppm2 4.718
! assign { 1434} (( resid 113 and name HB1 )) (( resid 114 and name HN )) 3.342 1.002 1.002 peak 1434 weight 1.00000E+00 volume 7.55511E+04 ppm1 8.601 ppm2 1.910
! assign { 1435} (( resid 113 and name HB2 )) (( resid 114 and name HN )) 3.278 0.983 0.983 peak 1435 weight 1.00000E+00 volume 1.00734E+05 ppm1 8.605 ppm2 2.034
assign { 1427} (( resid 113 and name HN )) (( resid 113 and name HG1 )) 3.685 1.105 1.105 peak 1427 weight 1.00000E+00 volume 8.21918E+04 ppm1 8.589 ppm2 2.447
!assign { 1436} (( resid 113 and name HG2 )) (( resid 114 and name HN )) 3.425 1.027 1.827 peak_zx 1436 weight 1.00000E+00 volume 8.73238E+04 ppm1 8.605 ppm2 2.452
! assign { 2259} (( resid 113 and name HN )) (( resid 114 and name HN )) 3.021 0.906 1.406 peak 2259 weight 1.00000E+00 volume 7.31921E+04 ppm1 8.603 ppm2 8.535
! assign { 1433} ( resid 114 and name HB# ) (( resid 114 and name HN )) 2.752 0.826 0.826 peak 1433 weight 1.00000E+00 volume 5.84711E+06 ppm1 8.607 ppm2 1.202
! assign { 2260} (( resid 114 and name HA )) (( resid 114 and name HN )) 3.523 1.057 1.057 peak 2260 weight 1.00000E+00 volume 1.32983E+06 ppm1 8.605 ppm2 3.754
! assign { 1431} (( resid 114 and name HN )) (( resid 115 and name HN )) 4.095 1.229 1.229 peak 1431 weight 1.00000E+00 volume 5.38614E+05 ppm1 8.609 ppm2 9.176
assign { 1440} (( resid 114 and name HA )) (( resid 115 and name HN )) 3.407 1.022 1.022 peak 1440 weight 1.00000E+00 volume 1.13169E+05 ppm1 9.177 ppm2 3.751
assign { 1443} ( resid 114 and name HB# ) (( resid 115 and name HN )) 2.986 0.896 1.196 peak_x 1443 weight 1.00000E+00 volume 2.21746E+05 ppm1 9.174 ppm2 1.194
! assign { 1439} (( resid 115 and name HN )) (( resid 51 and name HA )) 3.602 1.081 1.581 peak_z 1439 weight 1.00000E+00 volume 7.76047E+04 ppm1 9.175 ppm2 4.628
assign { 1503} (( resid 116 and name HN )) (( resid 9 and name HN )) 4.477 1.343 1.843 peak_z 1503 weight 1.00000E+00 volume 3.36502E+04 ppm1 9.118 ppm2 8.273
assign { 1505} (( resid 116 and name HA )) (( resid 9 and name HN )) 4.301 1.290 1.290 peak 1505 weight 1.00000E+00 volume 4.01358E+05 ppm1 9.116 ppm2 5.132
assign { 1516} (( resid 116 and name HN )) (( resid 51 and name HA )) 3.761 1.928 1.128 peak 1516 weight 1.00000E+00 volume 4.78297E+04 ppm1 8.258 ppm2 4.631
assign { 1445} (( resid 116 and name HN )) (( resid 115 and name HN )) 3.534 2.660 1.060 peak 1445 weight 1.00000E+00 volume 1.30541E+06 ppm1 8.268 ppm2 9.162
assign { 1447} (( resid 116 and name HN )) (( resid 116 and name HA )) 3.773 1.132 1.132 peak 1447 weight 1.00000E+00 volume 8.80630E+05 ppm1 8.260 ppm2 5.126
!assign { 982} (( resid 117 and name HN )) (( resid 50 and name HA )) 3.159 0.948 1.748 peak_zx 982 weight 1.00000E+00 volume 2.55646E+06 ppm1 7.952 ppm2 5.120
assign { 1741} (( resid 117 and name HN )) (( resid 50 and name HB )) 4.346 2.304 1.304 peak 1741 weight 1.00000E+00 volume 5.25255E+04 ppm1 7.945 ppm2 3.915
assign { 1738} (( resid 117 and name HN )) (( resid 51 and name HA )) 4.470 1.341 1.341 peak 1738 weight 1.00000E+00 volume 4.07830E+04 ppm1 7.948 ppm2 4.629
assign { 980} (( resid 117 and name HN )) (( resid 116 and name HN )) 4.028 1.209 1.209 peak 980 weight 1.00000E+00 volume 5.94695E+05 ppm1 7.947 ppm2 8.261
assign { 1737} (( resid 117 and name HN )) (( resid 117 and name HA )) 3.593 1.078 1.078 peak 1737 weight 1.00000E+00 volume 1.18204E+06 ppm1 7.954 ppm2 4.985
assign { 1742} (( resid 117 and name HN )) ( resid 117 and name HB# ) 2.934 0.880 0.880 peak 1742 weight 1.00000E+00 volume 4.36567E+05 ppm1 7.948 ppm2 1.483
assign { 1464} (( resid 118 and name HN )) ( resid 6 and name HG2#) 3.310 0.993 0.993 peak 1464 weight 1.00000E+00 volume 1.11039E+05 ppm1 8.579 ppm2 1.232
!assign { 2233} (( resid 118 and name HN )) (( resid 7 and name HG )) 3.793 1.138 1.938 peak_zx 2233 weight 1.00000E+00 volume 8.52979E+05 ppm1 8.581 ppm2 0.822
assign { 1462} (( resid 118 and name HN )) (( resid 8 and name HA )) 3.784 1.135 1.135 peak 1462 weight 1.00000E+00 volume 6.90369E+04 ppm1 8.582 ppm2 5.339
assign { 465} (( resid 118 and name HN )) (( resid 117 and name HN )) 4.440 1.332 1.332 peak 465 weight 1.00000E+00 volume 3.31595E+05 ppm1 8.582 ppm2 7.960
assign { 2235} (( resid 118 and name HN )) (( resid 117 and name HA )) 3.163 0.949 0.949 peak 2235 weight 1.00000E+00 volume 2.53974E+06 ppm1 8.581 ppm2 4.988
assign { 1465} (( resid 118 and name HN )) ( resid 118 and name HG1#) 3.836 1.151 1.151 peak 1465 weight 1.00000E+00 volume 7.15223E+04 ppm1 8.579 ppm2 0.261
assign { 466} (( resid 118 and name HN )) (( resid 119 and name HN )) 3.984 1.195 1.195 peak 466 weight 1.00000E+00 volume 6.36013E+05 ppm1 8.583 ppm2 8.733
assign { 1754} (( resid 119 and name HN )) (( resid 47 and name HB )) 3.484 1.045 1.045 peak 1754 weight 1.00000E+00 volume 1.41999E+06 ppm1 8.736 ppm2 1.765
assign { 1070} (( resid 119 and name HN )) (( resid 48 and name HN )) 3.535 1.060 1.060 peak 1070 weight 1.00000E+00 volume 8.94120E+04 ppm1 9.215 ppm2 8.735
assign { 1749} (( resid 119 and name HN )) (( resid 118 and name HA )) 2.843 0.853 0.853 peak 1749 weight 1.00000E+00 volume 3.92709E+05 ppm1 8.735 ppm2 5.087
assign { 1755} (( resid 119 and name HN )) (( resid 118 and name HB )) 3.410 1.023 1.023 peak 1755 weight 1.00000E+00 volume 1.61629E+06 ppm1 8.736 ppm2 1.501
assign { 1761} (( resid 119 and name HN )) ( resid 118 and name HG2#) 3.300 0.990 0.990 peak 1761 weight 1.00000E+00 volume 2.01327E+05 ppm1 8.731 ppm2 0.412
assign { 1762} (( resid 119 and name HN )) ( resid 118 and name HG1#) 3.087 0.926 0.926 peak 1762 weight 1.00000E+00 volume 3.34126E+05 ppm1 8.731 ppm2 0.259
assign { 1750} (( resid 119 and name HN )) (( resid 119 and name HA )) 3.143 0.943 0.943 peak 1750 weight 1.00000E+00 volume 2.13612E+05 ppm1 8.736 ppm2 4.981
assign { 1751} (( resid 119 and name HN )) (( resid 119 and name HB2 )) 3.434 1.030 1.030 peak 1751 weight 1.00000E+00 volume 1.54962E+06 ppm1 8.736 ppm2 3.814
assign { 1752} (( resid 119 and name HN )) (( resid 119 and name HB1 )) 3.570 1.071 1.071 peak 1752 weight 1.00000E+00 volume 1.22685E+06 ppm1 8.734 ppm2 3.718
assign { 1716} (( resid 119 and name HN )) (( resid 120 and name HN )) 4.356 1.307 1.307 peak 1716 weight 1.00000E+00 volume 4.95549E+04 ppm1 9.334 ppm2 8.734
assign { 1722} (( resid 119 and name HB2 )) (( resid 120 and name HN )) 3.215 0.964 0.964 peak 1722 weight 1.00000E+00 volume 2.13591E+05 ppm1 9.334 ppm2 3.814
assign { 1723} (( resid 119 and name HB1 )) (( resid 120 and name HN )) 3.285 0.986 0.986 peak 1723 weight 1.00000E+00 volume 2.03851E+05 ppm1 9.340 ppm2 3.722
assign { 1720} (( resid 120 and name HN )) (( resid 119 and name HA )) 2.956 0.887 0.887 peak 1720 weight 1.00000E+00 volume 3.90097E+05 ppm1 9.337 ppm2 4.963
assign { 1721} (( resid 120 and name HA )) (( resid 120 and name HN )) 3.606 1.082 1.082 peak 1721 weight 1.00000E+00 volume 1.19369E+05 ppm1 9.337 ppm2 4.314
assign { 1724} (( resid 120 and name HB )) (( resid 120 and name HN )) 3.132 0.940 0.940 peak 1724 weight 1.00000E+00 volume 2.81402E+05 ppm1 9.337 ppm2 2.203
assign { 963} (( resid 121 and name HN )) (( resid 47 and name HA )) 3.767 2.130 1.130 peak 963 weight 1.00000E+00 volume 4.41076E+04 ppm1 8.540 ppm2 4.982
assign { 1764} (( resid 121 and name HN )) (( resid 120 and name HN )) 4.457 1.337 1.337 peak 1764 weight 1.00000E+00 volume 1.78063E+04 ppm1 8.543 ppm2 9.336
assign { 964} (( resid 121 and name HN )) (( resid 121 and name HA )) 3.091 0.927 0.927 peak 964 weight 1.00000E+00 volume 1.29270E+05 ppm1 8.537 ppm2 4.319
assign { 999} (( resid 121 and name HN )) (( resid 122 and name HN )) 3.333 1.000 1.000 peak 999 weight 1.00000E+00 volume 2.40281E+04 ppm1 8.098 ppm2 8.535
assign { 1001} (( resid 121 and name HA )) (( resid 122 and name HN )) 2.862 0.858 0.858 peak 1001 weight 1.00000E+00 volume 3.77506E+04 ppm1 8.098 ppm2 4.318
assign { 1003} ( resid 121 and name HG2#) (( resid 122 and name HN )) 2.822 0.847 1.347 peak_z 1003 weight 1.00000E+00 volume 5.03469E+06 ppm1 8.098 ppm2 0.899
assign { 1004} ( resid 121 and name HG1#) (( resid 122 and name HN )) 3.148 0.944 0.944 peak 1004 weight 1.00000E+00 volume 2.61257E+06 ppm1 8.092 ppm2 0.779
assign { 1002} (( resid 122 and name HN )) (( resid 121 and name HB )) 3.287 0.986 0.986 peak 1002 weight 1.00000E+00 volume 2.47792E+04 ppm1 8.091 ppm2 2.195
assign { 990} (( resid 123 and name HN )) (( resid 123 and name HA )) 3.084 0.925 0.925 peak 990 weight 1.00000E+00 volume 1.44452E+05 ppm1 8.270 ppm2 4.725
!assign { 991} (( resid 123 and name HN )) (( resid 123 and name HB )) 2.357 0.637 1.007 peak_x 991 weight 1.00000E+00 volume 6.70548E+05 ppm1 8.270 ppm2 4.208
assign { 996} (( resid 123 and name HN )) (( resid 123 and name HG2# )) 2.694 0.808 0.808 peak 996 weight 1.00000E+00 volume 6.64670E+06 ppm1 8.270 ppm2 1.151
assign { 989} (( resid 123 and name HN )) (( resid 124 and name HN )) 2.786 0.836 0.836 peak 989 weight 1.00000E+00 volume 1.80294E+05 ppm1 8.273 ppm2 8.690
assign { 2273} (( resid 124 and name HN )) (( resid 123 and name HB )) 2.371 0.651 0.711 peak 2273 weight 1.00000E+00 volume 1.43219E+07 ppm1 8.704 ppm2 4.246
assign { 2274} (( resid 124 and name HN )) (( resid 123 and name HA )) 2.591 0.777 0.777 peak 2274 weight 1.00000E+00 volume 8.39872E+06 ppm1 8.705 ppm2 4.731
assign { 2277} (( resid 124 and name HN )) ( resid 124 and name HB# ) 2.338 0.618 0.702 peak 2277 weight 1.00000E+00 volume 1.55426E+07 ppm1 8.706 ppm2 1.403
!!!!C13
assign { 2220} (( resid 3 and name HB1 )) (( resid 3 and name HA )) 3.712 1.114 1.114 peak 2220 weight 1.00000E+00 volume 1.04347E+05 ppm1 2.849 ppm2 4.567
assign { 2192} (( resid 6 and name HA )) (( resid 6 and name HB )) 3.764 1.129 1.129 peak 2192 weight 1.00000E+00 volume 1.41181E+05 ppm1 4.069 ppm2 4.723
assign { 2209} ( resid 6 and name HG2#) (( resid 6 and name HB )) 2.751 0.825 0.825 peak 2209 weight 1.00000E+00 volume 1.70415E+07 ppm1 4.070 ppm2 1.217
assign { 2394} ( resid 6 and name HG2#) (( resid 6 and name HA )) 3.395 1.019 1.019 peak 2394 weight 1.00000E+00 volume 4.40755E+05 ppm1 4.722 ppm2 1.234
assign { 2151} (( resid 7 and name HA )) (( resid 6 and name HA )) 1.800 0.000 3.200 peak 2151 weight 1.00000E+00 volume 2.02816E+04 ppm1 5.141 ppm2 4.677
assign { 2207} (( resid 7 and name HG )) (( resid 6 and name HA )) 1.800 0.000 3.200 peak 2207 weight 1.00000E+00 volume 4.02456E+04 ppm1 4.716 ppm2 0.751
assign { 2210} (( resid 7 and name HG )) (( resid 6 and name HB )) 1.800 0.000 3.200 peak 2210 weight 1.00000E+00 volume 1.98306E+04 ppm1 4.061 ppm2 0.752
assign { 2400} (( resid 7 and name HA )) (( resid 6 and name HG2# )) 4.800 1.440 0.200 peak 2400 weight 1.00000E+00 volume 6.03214E+05 ppm1 5.134 ppm2 1.270
assign { 1744} (( resid 7 and name HG )) (( resid 7 and name HB2 )) 4.585 1.376 0.415 peak 1744 weight 1.00000E+00 volume 7.94175E+05 ppm1 1.513 ppm2 0.756
assign { 2147} (( resid 7 and name HG )) (( resid 7 and name HA )) 4.072 2.222 0.928 peak 2147 weight 1.00000E+00 volume 9.57462E+05 ppm1 0.761 ppm2 5.159
assign { 2404} (( resid 7 and name HA )) (( resid 7 and name HN )) 5.000 3.200 0.000 peak 2404 weight 1.00000E+00 volume 3.72037E+05 ppm1 5.137 ppm2 9.165
!assign { 2401} (( resid 7 and name HA )) ( resid 8 and name HG2#) 4.220 1.266 1.080 peak_x 2401 weight 1.00000E+00 volume 1.30604E+06 ppm1 5.132 ppm2 1.074
assign { 1696} ( resid 7 and name HD2#) (( resid 33 and name HA )) 1.8 0.0 4.7 peak 1696 weight 1.00000E+00 volume 1.49566E+06 ppm1 3.506 ppm2 0.586
!assign { 2182} ( resid 7 and name HD1#) (( resid 33 and name HA )) 1.8 0.0 4.7 peak_zz 2182 weight 1.00000E+00 volume 2.40082E+05 ppm1 0.597 ppm2 3.522
!assign { 1683} (( resid 7 and name HG )) (( resid 34 and name HB )) 3.687 1.106 1.606 peak_z 1683 weight 1.00000E+00 volume 2.23337E+05 ppm1 3.758 ppm2 0.744
!assign { 1685} (( resid 7 and name HG )) (( resid 34 and name HA )) 4.262 1.279 1.038 peak_x 1685 weight 1.00000E+00 volume 9.38902E+04 ppm1 3.903 ppm2 0.746
assign { 421} (( resid 7 and name HG )) (( resid 118 and name HB )) 3.821 1.146 1.146 peak 421 weight 1.00000E+00 volume 1.31964E+05 ppm1 1.449 ppm2 0.744
assign { 2138} (( resid 8 and name HG2# )) (( resid 8 and name HB )) 3.049 0.915 0.915 peak 2138 weight 1.00000E+00 volume 9.18709E+06 ppm1 3.739 ppm2 1.146
assign { 2406} (( resid 8 and name HA )) (( resid 8 and name HB )) 3.965 1.190 1.035 peak 2406 weight 1.00000E+00 volume 1.35842E+05 ppm1 3.732 ppm2 5.307
assign { 2408} (( resid 8 and name HG2# )) (( resid 8 and name HA )) 3.582 1.075 1.075 peak 2408 weight 1.00000E+00 volume 2.66258E+05 ppm1 5.301 ppm2 1.144
assign { 1718} (( resid 8 and name HB )) (( resid 32 and name HA2 )) 3.753 1.126 1.126 peak 1718 weight 1.00000E+00 volume 2.64146E+06 ppm1 4.658 ppm2 3.721
assign { 2109} (( resid 9 and name HA )) (( resid 9 and name HB )) 3.718 1.115 1.115 peak 2109 weight 1.00000E+00 volume 2.12079E+05 ppm1 2.243 ppm2 4.359
!assign { 2074} ( resid 11 and name HG2#) (( resid 11 and name HB )) 3.135 0.941 0.941 peak 2074 weight 1.00000E+00 volume 5.60514E+05 ppm1 4.323 ppm2 1.183
!assign { 2075} ( resid 11 and name HG2#) (( resid 11 and name HA )) 3.359 1.008 1.008 peak 2075 weight 1.00000E+00 volume 5.13428E+06 ppm1 4.645 ppm2 1.166
!assign { 2081} (( resid 11 and name HA )) (( resid 11 and name HB )) 3.417 1.025 1.025 peak 2081 weight 1.00000E+00 volume 3.65509E+06 ppm1 4.648 ppm2 4.329
assign { 2022} (( resid 14 and name HB )) (( resid 14 and name HA )) 3.500 1.050 1.050 peak 2022 weight 1.00000E+00 volume 2.05507E+05 ppm1 4.657 ppm2 4.096
assign { 2026} (( resid 14 and name HA )) (( resid 14 and name HG2# )) 3.471 1.041 1.041 peak 2026 weight 1.00000E+00 volume 3.57722E+05 ppm1 4.666 ppm2 1.225
assign { 2031} (( resid 14 and name HB )) (( resid 14 and name HG2# )) 2.756 0.827 0.827 peak 2031 weight 1.00000E+00 volume 1.68571E+07 ppm1 4.096 ppm2 1.226
assign { 2033} ( resid 14 and name HG2#) (( resid 14 and name HA )) 3.839 1.152 1.152 peak 2033 weight 1.00000E+00 volume 1.79878E+05 ppm1 1.202 ppm2 4.677
assign { 2034} ( resid 14 and name HG2#) (( resid 14 and name HB )) 3.268 0.980 0.980 peak 2034 weight 1.00000E+00 volume 3.28777E+05 ppm1 1.199 ppm2 4.086
!assign { 2555} (( resid 14 and name HA )) (( resid 15 and name HB )) 1.800 0.000 3.200 peak 2555 weight 1.00000E+00 volume 2.30468E+04 ppm1 1.987 ppm2 4.686
!assign { 2499} ( resid 14 and name HG2#) (( resid 112 and name HB )) 4.285 1.285 0.715 peak 2499 weight 1.00000E+00 volume 1.19303E+06 ppm1 2.106 ppm2 1.188
!assign { 2557} (( resid 16 and name HB )) (( resid 15 and name HB )) 3.977 1.193 1.023 peak 2557 weight 1.00000E+00 volume 1.86655E+06 ppm1 2.006 ppm2 4.019
assign { 1989} (( resid 16 and name HB )) (( resid 16 and name HA )) 3.426 1.028 1.028 peak 1989 weight 1.00000E+00 volume 2.78590E+06 ppm1 4.740 ppm2 4.005
assign { 1995} ( resid 16 and name HG2#) (( resid 16 and name HB )) 2.712 0.814 0.814 peak 1995 weight 1.00000E+00 volume 7.20761E+05 ppm1 4.007 ppm2 1.142
assign { 1996} ( resid 16 and name HG2#) (( resid 16 and name HA )) 3.225 0.968 0.968 peak 1996 weight 1.00000E+00 volume 3.55417E+05 ppm1 4.735 ppm2 1.134
assign { 1981} ( resid 16 and name HG2#) (( resid 17 and name HA )) 1.800 0.000 3.200 peak 1981 weight 1.00000E+00 volume 1.43635E+04 ppm1 4.555 ppm2 1.115
assign { 1853} ( resid 16 and name HG2#) (( resid 24 and name HA )) 1.800 0.000 3.200 peak 1853 weight 1.00000E+00 volume 2.71675E+04 ppm1 5.242 ppm2 1.108
assign { 1974} (( resid 17 and name HA )) (( resid 17 and name HB2 )) 4.437 1.331 0.563 peak 1974 weight 1.00000E+00 volume 8.31212E+04 ppm1 4.563 ppm2 2.697
assign { 1979} (( resid 17 and name HA )) (( resid 17 and name HB1 )) 4.511 1.553 0.489 peak 1979 weight 1.00000E+00 volume 4.82260E+04 ppm1 2.624 ppm2 4.585
assign { 1986} (( resid 17 and name HA )) ( resid 24 and name HD# ) 1.800 0.000 3.200 peak 1986 weight 1.00000E+00 volume 7.20341E+04 ppm1 4.564 ppm2 6.039
assign { 1962} (( resid 18 and name HB2 )) (( resid 18 and name HA )) 3.881 1.964 1.119 peak 1962 weight 1.00000E+00 volume 1.45166E+05 ppm1 4.464 ppm2 2.872
assign { 1960} (( resid 18 and name HB1 )) (( resid 18 and name HA )) 3.733 1.120 1.120 peak 1960 weight 1.00000E+00 volume 1.49242E+06 ppm1 2.283 ppm2 4.478
assign { 2264} ( resid 19 and name HB# ) (( resid 18 and name HA )) 4.646 1.394 0.354 peak 2264 weight 1.00000E+00 volume 3.75000E+04 ppm1 4.461 ppm2 1.353
assign { 1938} ( resid 19 and name HB# ) (( resid 19 and name HA )) 3.009 0.903 0.903 peak 1938 weight 1.00000E+00 volume 9.93720E+06 ppm1 1.404 ppm2 3.686
assign { 1925} ( resid 19 and name HB# ) (( resid 20 and name HB )) 1.800 0.000 3.200 peak 1925 weight 1.00000E+00 volume 1.88820E+04 ppm1 2.098 ppm2 1.338
assign { 1926} ( resid 19 and name HB# ) (( resid 20 and name HA )) 1.800 0.000 3.200 peak 1926 weight 1.00000E+00 volume 2.33796E+04 ppm1 3.692 ppm2 1.411
!assign { 1950} (( resid 19 and name HA )) (( resid 21 and name HA )) 4.602 1.381 0.698 peak_x 1950 weight 1.00000E+00 volume 5.79285E+04 ppm1 3.673 ppm2 4.058
assign { 1920} (( resid 20 and name HB )) (( resid 20 and name HA )) 3.915 1.175 1.085 peak 1920 weight 1.00000E+00 volume 1.65243E+05 ppm1 2.098 ppm2 3.687
assign { 1891} (( resid 22 and name HA )) ( resid 19 and name HB# ) 4.996 1.499 0.004 peak 1891 weight 1.00000E+00 volume 4.24175E+04 ppm1 4.048 ppm2 1.412
assign { 1885} (( resid 22 and name HB2 )) (( resid 22 and name HA )) 4.248 2.374 0.752 peak 1885 weight 1.00000E+00 volume 7.10803E+04 ppm1 3.174 ppm2 4.063
assign { 1886} (( resid 22 and name HB1 )) (( resid 22 and name HA )) 4.030 1.209 0.970 peak 1886 weight 1.00000E+00 volume 8.06685E+04 ppm1 2.359 ppm2 4.063
assign { 1840} (( resid 24 and name HA )) (( resid 17 and name HA )) 4.270 2.200 0.730 peak 1840 weight 1.00000E+00 volume 8.82476E+04 ppm1 5.249 ppm2 4.568
assign { 1850} (( resid 24 and name HA )) ( resid 17 and name HD# ) 4.501 1.350 0.499 peak 1850 weight 1.00000E+00 volume 8.88221E+05 ppm1 5.250 ppm2 7.081
assign { 1851} (( resid 24 and name HA )) ( resid 17 and name HE# ) 1.800 0.000 3.200 peak 1851 weight 1.00000E+00 volume 1.56948E+04 ppm1 5.242 ppm2 6.694
assign { 1852} (( resid 24 and name HA )) ( resid 24 and name HD# ) 5.000 3.200 0.000 peak 1852 weight 1.00000E+00 volume 4.66288E+05 ppm1 5.245 ppm2 6.025
!assign { 1814} (( resid 25 and name HA )) (( resid 16 and name HG2# )) 4.948 1.484 0.052 peak 1814 weight 1.00000E+00 volume 3.69614E+04 ppm1 5.580 ppm2 1.091
!assign { 1818} (( resid 25 and name HA )) (( resid 16 and name HB )) 4.943 1.483 0.857 peak_zx 1818 weight 1.00000E+00 volume 5.06275E+05 ppm1 5.576 ppm2 3.958
assign { 1813} (( resid 25 and name HA )) (( resid 91 and name HG2# )) 4.895 1.469 0.405 peak_x 1813 weight 1.00000E+00 volume 4.18550E+04 ppm1 5.581 ppm2 0.962
assign { 1790} (( resid 26 and name HA )) (( resid 15 and name HA )) 1.8 0.0 3.2 peak 1790 weight 1.00000E+00 volume 5.92830E+04 ppm1 6.000 ppm2 4.865
assign { 1803} ( resid 26 and name HD# ) (( resid 26 and name HA )) 1.800 0.000 3.200 peak 1803 weight 1.00000E+00 volume 2.46686E+04 ppm1 6.003 ppm2 6.976
assign { 1787} (( resid 27 and name HA )) (( resid 27 and name HB )) 4.006 1.202 0.994 peak 1787 weight 1.00000E+00 volume 4.58629E+04 ppm1 5.498 ppm2 3.966
assign { 239} (( resid 27 and name HA )) (( resid 91 and name HN )) 4.488 1.346 0.512 peak 239 weight 1.00000E+00 volume 4.33076E+04 ppm1 5.477 ppm2 9.176
assign { 242} (( resid 27 and name HB )) (( resid 91 and name HA )) 4.522 1.357 0.478 peak 242 weight 1.00000E+00 volume 6.93112E+04 ppm1 3.975 ppm2 5.127
assign { 958} (( resid 27 and name HA )) (( resid 91 and name HB )) 1.800 0.000 3.200 peak 958 weight 1.00000E+00 volume 8.57431E+04 ppm1 3.692 ppm2 5.467
assign { 2336} (( resid 27 and name HA )) ( resid 91 and name HG2#) 1.800 0.000 3.200 peak 2336 weight 1.00000E+00 volume 1.81196E+04 ppm1 0.955 ppm2 5.473
assign { 2272} (( resid 27 and name HA )) (( resid 91 and name HA )) 4.006 2.202 0.994 peak 2272 weight 1.00000E+00 volume 1.78621E+06 ppm1 5.491 ppm2 5.123
assign { 251} (( resid 27 and name HA )) (( resid 92 and name HG )) 4.783 1.435 0.717 peak_z 251 weight 1.00000E+00 volume 3.26220E+04 ppm1 5.476 ppm2 0.693
!assign { 2048} (( resid 28 and name HB )) (( resid 12 and name HA )) 5.000 1.500 1.000 peak_zz 2048 weight 1.00000E+00 volume 2.82760E+04 ppm1 4.312 ppm2 1.639
!assign { 2255} ( resid 28 and name HG1#) (( resid 12 and name HA )) 4.997 1.499 0.003 peak 2255 weight 1.00000E+00 volume 4.74022E+05 ppm1 4.308 ppm2 0.882
assign { 2273} (( resid 28 and name HA )) (( resid 13 and name HA )) 3.418 1.025 1.025 peak 2273 weight 1.00000E+00 volume 1.16172E+05 ppm1 4.858 ppm2 4.936
assign { 2548} (( resid 28 and name HB )) (( resid 13 and name HA )) 4.419 1.326 0.581 peak 2548 weight 1.00000E+00 volume 9.91431E+05 ppm1 4.983 ppm2 1.708
assign { 1768} (( resid 28 and name HB )) (( resid 28 and name HA )) 4.569 2.371 0.431 peak 1768 weight 1.00000E+00 volume 3.77827E+04 ppm1 4.850 ppm2 1.723
assign { 1764} (( resid 28 and name HB )) (( resid 90 and name HN )) 4.836 1.451 0.164 peak 1764 weight 1.00000E+00 volume 5.77340E+05 ppm1 1.709 ppm2 9.114
assign { 2570} (( resid 29 and name HA )) ( resid 11 and name HG2#) 1.8 0.0 3.2 peak_z 2570 weight 1.00000E+00 volume 4.00682E+06 ppm1 4.187 ppm2 1.150
assign { 1725} (( resid 30 and name HA )) (( resid 30 and name HG )) 1.800 0.000 3.200 peak 1725 weight 1.00000E+00 volume 4.19794E+05 ppm1 5.249 ppm2 1.793
assign { 1728} ( resid 30 and name HD1#) (( resid 30 and name HA )) 4.455 1.337 0.545 peak 1728 weight 1.00000E+00 volume 9.43614E+05 ppm1 5.256 ppm2 0.856
assign { 1729} ( resid 30 and name HD2#) (( resid 30 and name HA )) 4.755 1.427 0.245 peak 1729 weight 1.00000E+00 volume 3.87174E+04 ppm1 5.251 ppm2 0.666
!assign { 1731} (( resid 30 and name HA )) (( resid 31 and name HB )) 1.800 0.000 3.200 peak 1731 weight 1.00000E+00 volume 3.82497E+05 ppm1 5.250 ppm2 3.905
assign { 1747} (( resid 30 and name HA )) (( resid 31 and name HN )) 5.000 3.200 0.000 peak 1747 weight 1.00000E+00 volume 2.59554E+04 ppm1 5.253 ppm2 9.235
assign { 2279} (( resid 31 and name HA )) (( resid 31 and name HB )) 4.402 2.021 0.598 peak 2279 weight 1.00000E+00 volume 6.95367E+04 ppm1 5.409 ppm2 3.877
assign { 2282} (( resid 31 and name HA )) (( resid 31 and name HN )) 1.800 0.000 3.200 peak 2282 weight 1.00000E+00 volume 1.80105E+04 ppm1 5.413 ppm2 9.243
assign { 2283} (( resid 31 and name HB )) (( resid 31 and name HN )) 5.000 3.200 0.000 peak 2283 weight 1.00000E+00 volume 2.51196E+04 ppm1 3.870 ppm2 9.230
assign { 2284} (( resid 31 and name HA )) (( resid 88 and name HN )) 5.000 3.200 0.000 peak 2284 weight 1.00000E+00 volume 4.34691E+05 ppm1 5.416 ppm2 8.979
assign { 2285} (( resid 31 and name HB )) (( resid 88 and name HN )) 5.000 3.200 0.000 peak 2285 weight 1.00000E+00 volume 1.43418E+04 ppm1 3.870 ppm2 8.979
!assign { 1697} ( resid 33 and name HB# ) (( resid 33 and name HA )) 3.272 0.982 0.982 peak 1697 weight 1.00000E+00 volume 1.65185E+05 ppm1 3.508 ppm2 -0.036
!assign { 1711} ( resid 33 and name HB# ) (( resid 34 and name HA )) 1.800 0.000 3.200 peak 1711 weight 1.00000E+00 volume 3.43734E+04 ppm1 -0.020 ppm2 3.893
!assign { 2155} (( resid 34 and name HB )) (( resid 7 and name HA )) 1.800 0.000 3.700 peak_z 2155 weight 1.00000E+00 volume 2.55339E+04 ppm1 5.146 ppm2 3.721
assign { 1679} (( resid 34 and name HB )) (( resid 34 and name HA )) 3.033 0.910 0.910 peak 1679 weight 1.00000E+00 volume 1.54492E+05 ppm1 3.759 ppm2 3.907
assign { 1684} (( resid 34 and name HB )) (( resid 34 and name HG2# )) 3.544 1.063 1.063 peak 1684 weight 1.00000E+00 volume 2.95051E+05 ppm1 3.760 ppm2 1.303
assign { 1686} (( resid 34 and name HA )) (( resid 34 and name HG2# )) 3.361 1.008 1.008 peak 1686 weight 1.00000E+00 volume 5.11711E+06 ppm1 3.906 ppm2 1.306
assign { 1670} (( resid 36 and name HB1 )) ( resid 35 and name HB# ) 1.800 0.000 3.200 peak 1670 weight 1.00000E+00 volume 2.01569E+05 ppm1 3.704 ppm2 1.285
assign { 1671} (( resid 36 and name HA )) ( resid 35 and name HB# ) 1.800 0.000 3.200 peak 1671 weight 1.00000E+00 volume 3.38832E+05 ppm1 3.722 ppm2 1.300
assign { 1663} (( resid 36 and name HA )) (( resid 36 and name HB2 )) 3.706 1.912 1.112 peak 1663 weight 1.00000E+00 volume 2.74440E+06 ppm1 3.718 ppm2 3.861
assign { 1668} (( resid 36 and name HA )) (( resid 36 and name HB1 )) 3.770 1.131 1.131 peak 1668 weight 1.00000E+00 volume 1.68882E+05 ppm1 3.723 ppm2 3.722
assign { 1637} (( resid 38 and name HA )) (( resid 38 and name HB )) 3.711 1.113 1.113 peak 1637 weight 1.00000E+00 volume 1.41631E+05 ppm1 4.177 ppm2 3.997
assign { 1641} ( resid 38 and name HG2#) (( resid 38 and name HB )) 3.059 0.918 0.918 peak 1641 weight 1.00000E+00 volume 6.98193E+05 ppm1 3.981 ppm2 1.148
assign { 1624} (( resid 39 and name HA1 )) ( resid 38 and name HG2#) 1.800 0.000 3.200 peak 1624 weight 1.00000E+00 volume 3.06261E+05 ppm1 3.688 ppm2 1.169
assign { 1625} (( resid 39 and name HA2 )) (( resid 38 and name HG2# )) 1.800 0.000 3.200 peak 1625 weight 1.00000E+00 volume 2.68604E+05 ppm1 3.523 ppm2 1.177
assign { 1612} (( resid 40 and name HB1 )) (( resid 40 and name HA )) 4.884 2.965 0.116 peak 1612 weight 1.00000E+00 volume 3.68365E+04 ppm1 3.759 ppm2 2.571
assign { 1620} (( resid 40 and name HB2 )) (( resid 40 and name HA )) 4.671 1.401 0.329 peak 1620 weight 1.00000E+00 volume 7.10883E+05 ppm1 3.762 ppm2 3.437
assign { 1616} (( resid 40 and name HB1 )) (( resid 41 and name HG )) 4.992 3.098 0.008 peak 1616 weight 1.00000E+00 volume 2.88151E+04 ppm1 2.569 ppm2 0.743
assign { 1485} (( resid 47 and name HB )) (( resid 47 and name HA )) 4.138 1.241 0.862 peak 1485 weight 1.00000E+00 volume 8.24660E+04 ppm1 1.722 ppm2 4.967
assign { 1498} (( resid 47 and name HB )) ( resid 47 and name HG2#) 3.295 0.988 0.988 peak 1498 weight 1.00000E+00 volume 1.69379E+05 ppm1 1.733 ppm2 0.639
!lower bound decreased 0.7A ARK
assign { 1499} (( resid 47 and name HB )) ( resid 47 and name HG1#) 3.866 2.07 1.134 peak 1499 weight 1.00000E+00 volume 1.61757E+05 ppm1 1.728 ppm2 0.490
assign { 1509} (( resid 47 and name HB )) (( resid 47 and name HN )) 4.955 1.486 0.045 peak 1509 weight 1.00000E+00 volume 2.93079E+04 ppm1 1.732 ppm2 8.952
!lower bound increased by 1A ARK
assign { 1497} (( resid 47 and name HA )) ( resid 47 and name HG1#) 4.288 2.486 0.712 peak 1497 weight 1.00000E+00 volume 1.18684E+06 ppm1 4.959 ppm2 0.493
assign { 1487} (( resid 47 and name HA )) ( resid 47 and name HG2#) 3.897 1.169 1.103 peak 1487 weight 1.00000E+00 volume 1.58023E+05 ppm1 0.641 ppm2 4.963
assign { 1504} (( resid 47 and name HB )) (( resid 48 and name HD2 )) 1.800 0.000 3.500 peak_x 1504 weight 1.00000E+00 volume 4.09916E+05 ppm1 1.720 ppm2 1.483
assign { 1508} (( resid 47 and name HB )) (( resid 48 and name HN )) 4.947 3.184 0.053 peak 1508 weight 1.00000E+00 volume 5.03760E+05 ppm1 1.730 ppm2 9.171
assign { 1530} (( resid 47 and name HB )) (( resid 48 and name HA )) 4.422 1.327 0.578 peak 1530 weight 1.00000E+00 volume 4.66181E+04 ppm1 5.171 ppm2 1.753
assign { 2534} (( resid 47 and name HN )) (( resid 48 and name HA )) 4.488 1.347 0.512 peak 2534 weight 1.00000E+00 volume 9.02647E+05 ppm1 5.163 ppm2 8.957
!assign { 1304} ( resid 47 and name HG2#) ( resid 74 and name HB# ) 3.337 1.001 2.001 peak_zz 1304 weight 1.00000E+00 volume 4.17664E+05 ppm1 1.721 ppm2 0.682
!assign { 1305} ( resid 47 and name HG1#) ( resid 74 and name HB# ) 4.873 1.462 0.627 peak_z 1305 weight 1.00000E+00 volume 4.25017E+04 ppm1 1.715 ppm2 0.486
!assign { 1500} (( resid 47 and name HB )) ( resid 118 and name HG2#) 1.800 0.000 3.500 peak_xy 1500 weight 1.00000E+00 volume 3.36981E+04 ppm1 1.728 ppm2 0.346
assign { 1501} (( resid 47 and name HB )) ( resid 118 and name HG1#) 4.075 1.223 0.925 peak 1501 weight 1.00000E+00 volume 1.61132E+06 ppm1 1.730 ppm2 0.223
assign { 2304} (( resid 47 and name HB )) (( resid 119 and name HA )) 1.800 0.000 3.500 peak_x 2304 weight 1.00000E+00 volume 1.32500E+04 ppm1 4.942 ppm2 1.725
assign { 360} (( resid 47 and name HB )) (( resid 120 and name HA )) 4.726 1.418 0.274 peak 360 weight 1.00000E+00 volume 4.48703E+04 ppm1 4.277 ppm2 1.751
assign { 1489} (( resid 47 and name HA )) (( resid 120 and name HA )) 4.440 2.532 0.560 peak 1489 weight 1.00000E+00 volume 9.63500E+05 ppm1 4.960 ppm2 4.270
assign { 2306} (( resid 47 and name HA )) (( resid 120 and name HB )) 1.800 0.000 3.200 peak 2306 weight 1.00000E+00 volume 9.29074E+03 ppm1 2.166 ppm2 4.958
!assign { 1301} (( resid 48 and name HB2 )) ( resid 74 and name HB# ) 4.246 1.274 1.554 peak_zx 1301 weight 1.00000E+00 volume 1.26013E+06 ppm1 1.719 ppm2 1.398
!assign { 2476} (( resid 48 and name HB1 )) ( resid 74 and name HB# ) 4.886 1.466 0.914 peak_zx 2476 weight 1.00000E+00 volume 5.42776E+05 ppm1 1.713 ppm2 1.491
assign { 2265} (( resid 50 and name HA )) (( resid 49 and name HA )) 4.339 1.302 0.661 peak 2265 weight 1.00000E+00 volume 3.61788E+04 ppm1 5.094 ppm2 5.020
assign { 268} (( resid 50 and name HA )) (( resid 50 and name HB )) 4.648 2.794 0.352 peak 268 weight 1.00000E+00 volume 5.44867E+04 ppm1 5.094 ppm2 3.853
assign { 1320} (( resid 50 and name HA )) (( resid 71 and name HB1 )) 4.759 1.428 0.241 peak 1320 weight 1.00000E+00 volume 6.35662E+05 ppm1 3.822 ppm2 5.101
assign { 1321} (( resid 50 and name HA )) (( resid 71 and name HB2 )) 4.804 1.441 0.196 peak 1321 weight 1.00000E+00 volume 4.21491E+04 ppm1 3.729 ppm2 5.103
assign { 270} (( resid 50 and name HA )) (( resid 71 and name HA )) 4.838 3.051 0.162 peak 270 weight 1.00000E+00 volume 5.19914E+05 ppm1 5.087 ppm2 6.198
assign { 271} (( resid 50 and name HA )) (( resid 50 and name HG2# )) 4.056 1.217 0.944 peak 271 weight 1.00000E+00 volume 1.65713E+06 ppm1 5.093 ppm2 1.186
assign { 274} (( resid 50 and name HB )) (( resid 50 and name HG2# )) 3.433 1.030 1.030 peak 274 weight 1.00000E+00 volume 4.50544E+06 ppm1 3.861 ppm2 1.188
assign { 1337} (( resid 50 and name HG2# )) (( resid 71 and name HB2 )) 4.377 1.313 0.923 peak_x 1337 weight 1.00000E+00 volume 6.18740E+04 ppm1 3.736 ppm2 1.217
assign { 1338} (( resid 50 and name HG2# )) (( resid 71 and name HB1 )) 4.407 1.322 0.593 peak 1338 weight 1.00000E+00 volume 1.00815E+06 ppm1 3.820 ppm2 1.200
assign { 273} (( resid 50 and name HB )) ( resid 117 and name HB# ) 3.542 1.063 1.063 peak 273 weight 1.00000E+00 volume 1.96611E+05 ppm1 3.862 ppm2 1.426
!assign { 2461} (( resid 55 and name HA )) (( resid 112 and name HB )) 3.835 1.450 1.350 peak_z 2461 weight 1.00000E+00 volume 2.32170E+06 ppm1 2.117 ppm2 4.264
assign { 2437} (( resid 57 and name HA )) (( resid 57 and name HB2 )) 3.189 0.957 0.957 peak 2437 weight 1.00000E+00 volume 1.86342E+05 ppm1 1.947 ppm2 4.006
assign { 2443} (( resid 57 and name HA )) (( resid 57 and name HB1 )) 3.315 0.994 0.994 peak 2443 weight 1.00000E+00 volume 3.65975E+05 ppm1 4.002 ppm2 1.812
assign { 1412} (( resid 61 and name HB1 )) (( resid 61 and name HA )) 3.483 1.045 1.045 peak 1412 weight 1.00000E+00 volume 3.04424E+05 ppm1 4.199 ppm2 2.067
assign { 2448} (( resid 61 and name HA )) (( resid 60 and name HB2 )) 4.717 1.415 0.283 peak 2448 weight 1.00000E+00 volume 6.69905E+05 ppm1 4.212 ppm2 1.765
assign { 1369} (( resid 66 and name HA2 )) ( resid 67 and name HB# ) 1.800 0.000 3.200 peak 1369 weight 1.00000E+00 volume 1.62945E+04 ppm1 3.932 ppm2 1.310
assign { 1370} (( resid 66 and name HA1 )) ( resid 67 and name HB# ) 1.800 0.000 3.200 peak 1370 weight 1.00000E+00 volume 1.83278E+04 ppm1 3.801 ppm2 1.318
!assign { 1356} (( resid 68 and name HA )) (( resid 54 and name HB2 )) 1.800 0.000 3.700 peak_z 1356 weight 1.00000E+00 volume 3.28987E+05 ppm1 4.561 ppm2 1.974
!assign { 1357} (( resid 68 and name HA )) (( resid 54 and name HB1 )) 4.814 1.444 1.186 peak_zz 1357 weight 1.00000E+00 volume 3.70747E+04 ppm1 4.556 ppm2 1.853
assign { 1348} (( resid 68 and name HB )) (( resid 68 and name HA )) 3.858 2.157 1.142 peak 1348 weight 1.00000E+00 volume 1.65013E+05 ppm1 4.078 ppm2 4.585
assign { 1360} (( resid 68 and name HA )) (( resid 68 and name HG2# )) 3.868 1.160 1.132 peak 1360 weight 1.00000E+00 volume 1.62812E+05 ppm1 4.561 ppm2 1.204
assign { 1333} (( resid 71 and name HA )) (( resid 50 and name HG2# )) 1.800 0.000 3.200 peak 1333 weight 1.00000E+00 volume 2.40199E+04 ppm1 6.194 ppm2 1.197
!assign { 1323} (( resid 71 and name HA )) (( resid 71 and name HB1 )) 4.614 1.384 0.386 peak 1323 weight 1.00000E+00 volume 7.64495E+05 ppm1 3.822 ppm2 6.198
assign { 1324} (( resid 71 and name HA )) (( resid 71 and name HB2 )) 4.610 2.083 0.390 peak 1324 weight 1.00000E+00 volume 5.31523E+04 ppm1 3.729 ppm2 6.200
!assign { 1310} (( resid 72 and name HA )) (( resid 72 and name HB2 )) 4.571 2.711 0.429 peak 1310 weight 1.00000E+00 volume 5.22124E+04 ppm1 3.291 ppm2 5.121
!assign { 1312} (( resid 72 and name HA )) (( resid 72 and name HB1 )) 3.599 1.080 1.080 peak 1312 weight 1.00000E+00 volume 2.19879E+05 ppm1 5.122 ppm2 3.289
!assign { 1314} (( resid 72 and name HA )) ( resid 72 and name HD# ) 4.553 1.366 0.447 peak 1314 weight 1.00000E+00 volume 6.31866E+04 ppm1 5.126 ppm2 6.879
assign { 245} (( resid 73 and name HA )) (( resid 47 and name HB )) 4.918 3.175 0.582 peak_z 245 weight 1.00000E+00 volume 3.89049E+04 ppm1 5.507 ppm2 1.704
assign { 2533} (( resid 73 and name HB )) (( resid 48 and name HA )) 1.800 0.000 3.200 peak 2533 weight 1.00000E+00 volume 1.05123E+05 ppm1 5.160 ppm2 3.979
assign { 2535} (( resid 73 and name HG2# )) (( resid 48 and name HA )) 4.144 1.243 0.856 peak 2535 weight 1.00000E+00 volume 9.59045E+04 ppm1 5.160 ppm2 1.074
assign { 238} (( resid 73 and name HA )) (( resid 73 and name HB )) 4.163 1.249 0.837 peak 238 weight 1.00000E+00 volume 6.94836E+04 ppm1 5.514 ppm2 3.979
assign { 2344} (( resid 73 and name HB )) (( resid 73 and name HG2# )) 3.181 0.954 0.954 peak 2344 weight 1.00000E+00 volume 3.54472E+05 ppm1 3.960 ppm2 1.093
assign { 2345} (( resid 73 and name HA )) (( resid 73 and name HG2# )) 3.800 1.140 1.140 peak 2345 weight 1.00000E+00 volume 1.58948E+05 ppm1 5.503 ppm2 1.071
!assign { 1302} (( resid 73 and name HG2# )) ( resid 74 and name HB# ) 3.710 1.113 1.413 peak_x 1302 weight 1.00000E+00 volume 1.77627E+05 ppm1 1.715 ppm2 1.111
assign { 2473} (( resid 74 and name HA )) ( resid 73 and name HG2#) 4.155 1.246 0.845 peak 2473 weight 1.00000E+00 volume 1.43516E+06 ppm1 5.088 ppm2 1.024
assign { 1279} (( resid 75 and name HA )) (( resid 47 and name HN )) 5.000 3.200 0.000 peak 1279 weight 1.00000E+00 volume 2.64352E+04 ppm1 4.933 ppm2 8.953
assign { 1262} (( resid 75 and name HA )) (( resid 75 and name HB )) 4.790 3.037 0.210 peak 1262 weight 1.00000E+00 volume 4.42349E+04 ppm1 4.931 ppm2 3.924
assign { 1271} (( resid 75 and name HA )) ( resid 75 and name HG2#) 3.912 1.174 1.088 peak 1271 weight 1.00000E+00 volume 1.40507E+05 ppm1 4.932 ppm2 1.129
assign { 1275} (( resid 75 and name HG2# )) (( resid 75 and name HB )) 3.307 0.992 0.992 peak 1275 weight 1.00000E+00 volume 3.99481E+05 ppm1 3.922 ppm2 1.131
assign { 2525} (( resid 76 and name HB )) (( resid 45 and name HN )) 1.800 0.000 3.200 peak 2525 weight 1.00000E+00 volume 2.62653E+05 ppm1 2.205 ppm2 8.640
assign { 1256} (( resid 76 and name HA )) ( resid 75 and name HG2#) 4.167 1.250 0.833 peak 1256 weight 1.00000E+00 volume 1.40927E+06 ppm1 4.063 ppm2 1.142
assign { 1278} (( resid 76 and name HN )) (( resid 75 and name HA )) 4.520 2.656 0.480 peak 1278 weight 1.00000E+00 volume 8.65836E+05 ppm1 4.932 ppm2 9.169
assign { 1280} (( resid 76 and name HN )) (( resid 75 and name HB )) 1.800 0.000 3.200 peak 1280 weight 1.00000E+00 volume 2.34034E+04 ppm1 3.923 ppm2 9.166
assign { 2526} (( resid 76 and name HB )) (( resid 76 and name HN )) 1.800 0.000 3.200 peak 2526 weight 1.00000E+00 volume 3.72071E+05 ppm1 2.205 ppm2 9.182
!assign { 1257} (( resid 76 and name HA )) ( resid 91 and name HG2#) 4.152 1.246 1.848 peak_zz 1257 weight 1.00000E+00 volume 1.03009E+05 ppm1 4.067 ppm2 0.877
assign { 1243} (( resid 77 and name HB )) ( resid 43 and name HB# ) 1.800 0.000 4.700 peak 1243 weight 1.00000E+00 volume 2.31921E+04 ppm1 4.133 ppm2 1.324
!assign { 1235} (( resid 77 and name HA )) (( resid 77 and name HB )) 3.128 0.938 0.938 peak 1235 weight 1.00000E+00 volume 2.90553E+05 ppm1 4.264 ppm2 4.156
assign { 1230} (( resid 78 and name HA )) (( resid 43 and name HN )) 1.800 0.000 3.200 peak 1230 weight 1.00000E+00 volume 1.25704E+04 ppm1 4.565 ppm2 8.625
assign { 2353} ( resid 78 and name HB# ) (( resid 78 and name HA )) 5.000 3.200 0.000 peak 2353 weight 1.00000E+00 volume 1.51992E+04 ppm1 1.332 ppm2 4.579
assign { 980} ( resid 78 and name HB# ) (( resid 90 and name HA )) 4.115 1.235 0.885 peak 980 weight 1.00000E+00 volume 1.15285E+05 ppm1 4.855 ppm2 1.371
assign { 2325} ( resid 78 and name HB# ) (( resid 90 and name HB )) 3.925 1.177 1.075 peak 2325 weight 1.00000E+00 volume 2.02018E+06 ppm1 1.713 ppm2 1.368
!assign { 1196} ( resid 80 and name HB# ) ( resid 40 and name HE# ) 1.800 0.000 4.200 peak_zz 1196 weight 1.00000E+00 volume 2.61354E+04 ppm1 1.372 ppm2 6.982
assign { 1197} ( resid 80 and name HB# ) (( resid 40 and name HN )) 4.750 1.425 0.250 peak 1197 weight 1.00000E+00 volume 4.50009E+04 ppm1 1.372 ppm2 7.669
assign { 1183} ( resid 80 and name HB# ) (( resid 79 and name HA )) 4.715 1.414 0.285 peak 1183 weight 1.00000E+00 volume 6.71901E+05 ppm1 1.378 ppm2 4.586
assign { 1184} (( resid 80 and name HA )) (( resid 79 and name HA )) 1.800 0.000 3.200 peak 1184 weight 1.00000E+00 volume 4.71301E+05 ppm1 4.815 ppm2 4.610
assign { 1182} ( resid 80 and name HB# ) (( resid 80 and name HA )) 3.095 0.928 0.928 peak 1182 weight 1.00000E+00 volume 8.40143E+06 ppm1 1.380 ppm2 4.827
assign { 1198} ( resid 80 and name HB# ) (( resid 80 and name HN )) 3.919 1.176 1.081 peak 1198 weight 1.00000E+00 volume 2.03850E+06 ppm1 1.381 ppm2 9.147
assign { 1199} (( resid 80 and name HA )) (( resid 80 and name HN )) 1.800 0.000 3.200 peak 1199 weight 1.00000E+00 volume 2.49008E+04 ppm1 4.807 ppm2 9.147
assign { 1174} (( resid 81 and name HA )) ( resid 38 and name HG2#) 1.800 0.000 3.200 peak 1174 weight 1.00000E+00 volume 3.43581E+04 ppm1 5.431 ppm2 1.149
assign { 1173} (( resid 81 and name HA )) ( resid 80 and name HB# ) 1.800 0.000 3.200 peak 1173 weight 1.00000E+00 volume 1.63809E+05 ppm1 5.436 ppm2 1.365
assign { 1161} (( resid 81 and name HB2 )) (( resid 81 and name HA )) 4.165 1.250 0.835 peak 1161 weight 1.00000E+00 volume 5.64074E+05 ppm1 3.015 ppm2 5.437
!assign { 1165} (( resid 81 and name HB1 )) (( resid 81 and name HA )) 4.182 1.255 0.818 peak 1165 weight 1.00000E+00 volume 9.73008E+04 ppm1 5.437 ppm2 2.802
!assign { 1130} (( resid 82 and name HA )) (( resid 39 and name HA2 )) 4.477 1.343 1.023 peak_zz 1130 weight 1.00000E+00 volume 6.05726E+04 ppm1 5.207 ppm2 3.504
assign { 1141} (( resid 82 and name HB2 )) (( resid 39 and name HA2 )) 4.774 1.432 1.226 peak_zz 1141 weight 1.00000E+00 volume 3.08426E+04 ppm1 2.998 ppm2 3.502
assign { 1129} (( resid 82 and name HA )) (( resid 82 and name HB2 )) 4.589 2.777 0.411 peak 1129 weight 1.00000E+00 volume 7.90282E+05 ppm1 5.203 ppm2 3.006
assign { 1103} (( resid 84 and name HB2 )) (( resid 84 and name HA )) 4.019 2.106 0.981 peak 1103 weight 1.00000E+00 volume 1.75032E+06 ppm1 3.798 ppm2 4.302
assign { 1107} (( resid 84 and name HB1 )) (( resid 84 and name HA )) 4.248 1.274 0.752 peak 1107 weight 1.00000E+00 volume 7.21733E+04 ppm1 4.287 ppm2 4.009
!assign { 1092} (( resid 86 and name HA2 )) ( resid 33 and name HB# ) 5.000 3.200 0.500 peak_z 1092 weight 1.00000E+00 volume 4.55745E+05 ppm1 4.204 ppm2 -0.034
!assign { 1710} (( resid 86 and name HA1 )) ( resid 33 and name HB# ) 5.000 3.200 0.500 peak_z 1710 weight 1.00000E+00 volume 4.48259E+05 ppm1 -0.020 ppm2 4.209
assign { 1042} (( resid 87 and name HA )) (( resid 31 and name HA )) 4.394 2.318 0.606 peak 1042 weight 1.00000E+00 volume 5.90471E+04 ppm1 5.645 ppm2 5.417
assign { 1077} (( resid 87 and name HB2 )) (( resid 31 and name HG2# )) 4.637 1.391 0.863 peak_z 1077 weight 1.00000E+00 volume 7.42580E+05 ppm1 2.251 ppm2 1.104
assign { 1078} (( resid 87 and name HB1 )) (( resid 31 and name HG2# )) 4.420 1.326 0.580 peak 1078 weight 1.00000E+00 volume 6.14446E+04 ppm1 3.015 ppm2 1.100
assign { 1044} (( resid 87 and name HA )) (( resid 31 and name HB )) 1.800 0.000 3.200 peak 1044 weight 1.00000E+00 volume 2.05412E+04 ppm1 5.638 ppm2 3.867
assign { 2289} (( resid 87 and name HB1 )) (( resid 31 and name HA )) 1.800 0.000 3.200 peak 2289 weight 1.00000E+00 volume 8.69068E+03 ppm1 5.409 ppm2 3.026
assign { 2290} (( resid 87 and name HB2 )) (( resid 31 and name HA )) 1.800 0.000 3.200 peak 2290 weight 1.00000E+00 volume 1.24761E+04 ppm1 5.413 ppm2 2.256
assign { 1043} (( resid 87 and name HB1 )) (( resid 87 and name HA )) 4.838 3.052 0.162 peak 1043 weight 1.00000E+00 volume 5.75322E+05 ppm1 5.647 ppm2 3.021
assign { 1053} (( resid 87 and name HB2 )) (( resid 87 and name HA )) 4.894 3.000 0.106 peak 1053 weight 1.00000E+00 volume 2.73998E+04 ppm1 2.258 ppm2 5.651
assign { 1079} (( resid 87 and name HA )) (( resid 88 and name HB )) 1.800 0.000 3.200 peak 1079 weight 1.00000E+00 volume 1.71954E+04 ppm1 5.642 ppm2 1.454
assign { 1126} ( resid 88 and name HG1#) (( resid 82 and name HA )) 4.611 1.383 0.389 peak 1126 weight 1.00000E+00 volume 4.52198E+04 ppm1 5.208 ppm2 0.723
assign { 1127} ( resid 88 and name HG2#) (( resid 82 and name HA )) 4.460 1.338 0.540 peak 1127 weight 1.00000E+00 volume 9.38356E+05 ppm1 5.206 ppm2 0.661
assign { 1128} (( resid 88 and name HB )) (( resid 82 and name HA )) 4.678 1.403 0.322 peak 1128 weight 1.00000E+00 volume 4.97363E+04 ppm1 5.204 ppm2 1.449
assign { 2319} (( resid 88 and name HB )) (( resid 88 and name HA )) 4.310 2.493 0.690 peak 2319 weight 1.00000E+00 volume 8.34724E+04 ppm1 4.550 ppm2 1.461
assign { 2380} (( resid 88 and name HN )) (( resid 88 and name HA )) 5.000 3.200 0.000 peak 2380 weight 1.00000E+00 volume 2.45553E+04 ppm1 4.552 ppm2 8.987
assign { 1022} (( resid 89 and name HA )) ( resid 30 and name HD1#) 4.728 1.418 0.272 peak 1022 weight 1.00000E+00 volume 3.77877E+04 ppm1 5.103 ppm2 0.877
assign { 1023} (( resid 89 and name HA )) ( resid 30 and name HD2#) 1.800 0.000 3.200 peak 1023 weight 1.00000E+00 volume 3.91436E+05 ppm1 5.098 ppm2 0.661
assign { 1025} (( resid 89 and name HA )) (( resid 30 and name HA )) 4.520 1.356 0.480 peak 1025 weight 1.00000E+00 volume 5.27297E+04 ppm1 5.108 ppm2 5.226
assign { 1035} (( resid 89 and name HA )) (( resid 30 and name HN )) 5.000 3.200 0.500 peak_z 1035 weight 1.00000E+00 volume 1.85464E+04 ppm1 5.100 ppm2 9.671
assign { 1037} (( resid 89 and name HB )) (( resid 30 and name HN )) 1.800 0.000 3.200 peak 1037 weight 1.00000E+00 volume 1.33197E+04 ppm1 3.913 ppm2 9.672
!assign { 1032} (( resid 89 and name HB )) ( resid 88 and name HG1#) 1.800 0.000 4.000 peak_zx 1032 weight 1.00000E+00 volume 2.64811E+04 ppm1 3.896 ppm2 0.701
assign { 1029} (( resid 89 and name HB )) ( resid 89 and name HG2#) 3.273 0.982 0.982 peak 1029 weight 1.00000E+00 volume 4.21304E+05 ppm1 3.907 ppm2 1.018
assign { 1024} (( resid 89 and name HA )) (( resid 89 and name HB )) 4.797 2.839 0.203 peak 1024 weight 1.00000E+00 volume 3.71179E+05 ppm1 5.102 ppm2 3.912
assign { 1036} (( resid 89 and name HA )) (( resid 90 and name HN )) 4.734 2.820 0.266 peak 1036 weight 1.00000E+00 volume 3.99484E+04 ppm1 5.109 ppm2 9.086
assign { 1765} (( resid 90 and name HB )) (( resid 28 and name HA )) 4.166 2.250 0.834 peak 1765 weight 1.00000E+00 volume 1.41258E+06 ppm1 1.717 ppm2 4.850
OR { 1765} (( resid 90 and name HA )) (( resid 90 and name HB ))
OR { 1765} (( resid 28 and name HB )) (( resid 28 and name HA ))
OR { 1765} (( resid 28 and name HB )) (( resid 90 and name HA ))
!assign { 997} ( resid 90 and name HG1#) (( resid 29 and name HA )) 4.918 1.475 1.082 peak_zz 997 weight 1.00000E+00 volume 5.21481E+05 ppm1 0.985 ppm2 4.141
assign { 984} (( resid 90 and name HB )) (( resid 77 and name HN )) 1.8 0.0 3.2 peak 984 weight 1.00000E+00 volume 4.23404E+04 ppm1 1.713 ppm2 9.091
assign { 1187} ( resid 90 and name HG1#) (( resid 80 and name HA )) 5.000 3.200 0.000 peak 1187 weight 1.00000E+00 volume 2.88480E+04 ppm1 4.815 ppm2 0.969
assign { 1188} ( resid 90 and name HG2#) (( resid 80 and name HA )) 5.000 3.200 0.000 peak 1188 weight 1.00000E+00 volume 2.65319E+05 ppm1 4.815 ppm2 0.875
!assign { 981} (( resid 90 and name HA )) (( resid 89 and name HA )) 5.000 3.200 0.500 peak_z 981 weight 1.00000E+00 volume 3.07735E+05 ppm1 4.852 ppm2 5.103
!assign { 988} (( resid 90 and name HB )) (( resid 89 and name HA )) 5.000 3.200 0.000 peak 988 weight 1.00000E+00 volume 2.28711E+04 ppm1 1.711 ppm2 5.125
!assign { 990} ( resid 90 and name HG1#) (( resid 89 and name HA )) 4.294 1.288 0.706 peak 990 weight 1.00000E+00 volume 8.23599E+04 ppm1 0.990 ppm2 5.119
assign { 1038} (( resid 90 and name HN )) (( resid 89 and name HB )) 4.949 1.485 0.051 peak 1038 weight 1.00000E+00 volume 2.99477E+04 ppm1 3.908 ppm2 9.083
assign { 978} (( resid 90 and name HA )) (( resid 90 and name HB )) 4.058 2.117 0.942 peak 978 weight 1.00000E+00 volume 1.26950E+05 ppm1 4.856 ppm2 1.713
assign { 983} (( resid 90 and name HA )) (( resid 90 and name HN )) 4.504 1.351 0.496 peak 983 weight 1.00000E+00 volume 8.83629E+05 ppm1 4.855 ppm2 9.095
assign { 974} (( resid 90 and name HA )) ( resid 90 and name HG1#) 3.644 1.093 1.093 peak 974 weight 1.00000E+00 volume 2.42623E+06 ppm1 4.852 ppm2 0.984
assign { 995} (( resid 90 and name HA )) ( resid 90 and name HG2#) 3.981 1.194 1.019 peak 995 weight 1.00000E+00 volume 1.49393E+05 ppm1 0.881 ppm2 4.860
assign { 1005} ( resid 90 and name HG1#) (( resid 90 and name HB )) 3.383 1.015 1.015 peak 1005 weight 1.00000E+00 volume 1.85515E+05 ppm1 1.713 ppm2 0.973
assign { 2323} ( resid 90 and name HG2#) (( resid 90 and name HB )) 3.623 1.087 1.087 peak 2323 weight 1.00000E+00 volume 2.25658E+06 ppm1 0.881 ppm2 1.729
assign { 972} (( resid 91 and name HA )) (( resid 28 and name HN )) 4.585 2.676 0.715 peak_x 972 weight 1.00000E+00 volume 7.94209E+05 ppm1 5.126 ppm2 9.209
assign { 2566} (( resid 91 and name HA )) (( resid 28 and name HB )) 1.800 0.000 3.200 peak 2566 weight 1.00000E+00 volume 2.63301E+05 ppm1 1.697 ppm2 5.110
!assign { 964} (( resid 91 and name HB )) ( resid 78 and name HB# ) 4.306 1.292 1.194 peak_z 964 weight 1.00000E+00 volume 6.02136E+04 ppm1 3.707 ppm2 1.319
assign { 959} (( resid 91 and name HA )) (( resid 91 and name HB )) 4.558 1.367 0.442 peak 959 weight 1.00000E+00 volume 5.82463E+05 ppm1 3.702 ppm2 5.122
assign { 966} (( resid 91 and name HA )) (( resid 92 and name HG )) 4.683 1.405 0.317 peak 966 weight 1.00000E+00 volume 4.41240E+04 ppm1 5.118 ppm2 0.691
assign { 894} (( resid 92 and name HA )) ( resid 26 and name HD# ) 1.800 0.000 3.500 peak_x 894 weight 1.00000E+00 volume 1.02997E+04 ppm1 5.134 ppm2 6.977
assign { 945} (( resid 92 and name HG )) ( resid 26 and name HD# ) 3.639 1.092 1.592 peak_z 945 weight 1.00000E+00 volume 3.17744E+06 ppm1 0.689 ppm2 6.997
assign { 946} (( resid 92 and name HG )) ( resid 26 and name HE# ) 4.034 1.210 0.966 peak 946 weight 1.00000E+00 volume 1.71182E+06 ppm1 0.690 ppm2 6.818
assign { 947} (( resid 92 and name HG )) (( resid 26 and name HZ )) 4.784 1.435 0.216 peak 947 weight 1.00000E+00 volume 3.73556E+04 ppm1 0.695 ppm2 6.629
assign { 937} (( resid 92 and name HG )) (( resid 75 and name HA )) 1.800 0.000 3.200 peak 937 weight 1.00000E+00 volume 2.37123E+04 ppm1 0.698 ppm2 4.965
assign { 893} (( resid 92 and name HA )) (( resid 76 and name HN )) 1.800 0.000 3.700 peak_z 893 weight 1.00000E+00 volume 2.22527E+04 ppm1 5.138 ppm2 9.219
assign { 896} (( resid 92 and name HA )) (( resid 76 and name HA )) 5.000 3.200 0.000 peak 896 weight 1.00000E+00 volume 4.64853E+05 ppm1 5.145 ppm2 4.075
assign { 1258} (( resid 92 and name HG )) (( resid 76 and name HA )) 3.783 1.135 1.135 peak 1258 weight 1.00000E+00 volume 2.51853E+06 ppm1 4.067 ppm2 0.706
assign { 897} (( resid 92 and name HB1 )) (( resid 92 and name HA )) 5.000 3.200 0.000 peak 897 weight 1.00000E+00 volume 2.58876E+04 ppm1 5.135 ppm2 0.168
assign { 899} (( resid 92 and name HB2 )) (( resid 92 and name HA )) 4.337 1.301 0.663 peak 899 weight 1.00000E+00 volume 7.00465E+04 ppm1 5.140 ppm2 1.093
assign { 902} (( resid 92 and name HG )) (( resid 92 and name HA )) 3.809 1.943 1.143 peak 902 weight 1.00000E+00 volume 1.78965E+06 ppm1 5.139 ppm2 0.685
assign { 881} (( resid 93 and name HA )) (( resid 25 and name HA )) 1.8 0.0 3.2 peak 881 weight 1.00000E+00 volume 7.36936E+04 ppm1 4.413 ppm2 5.582
assign { 888} (( resid 93 and name HA )) (( resid 75 and name HG2# )) 1.8 0.0 4.7 peak 888 weight 1.00000E+00 volume 8.67167E+04 ppm1 4.414 ppm2 1.086
!assign { 830} (( resid 95 and name HA )) ( resid 95 and name HG1#) 4.811 2.043 0.189 peak 830 weight 1.00000E+00 volume 4.36068E+04 ppm1 4.500 ppm2 0.508
!assign { 831} (( resid 95 and name HA )) ( resid 95 and name HG2#) 4.496 1.349 0.504 peak 831 weight 1.00000E+00 volume 6.03471E+04 ppm1 4.494 ppm2 0.413
!assign { 855} (( resid 95 and name HA )) (( resid 95 and name HB )) 4.605 2.781 0.395 peak 855 weight 1.00000E+00 volume 3.71672E+04 ppm1 4.490 ppm2 1.580
assign { 783} (( resid 97 and name HB )) ( resid 97 and name HG2#) 3.226 0.968 0.968 peak 783 weight 1.00000E+00 volume 3.68207E+05 ppm1 1.167 ppm2 0.534
assign { 804} (( resid 97 and name HB )) (( resid 97 and name HA )) 4.540 2.862 0.460 peak 804 weight 1.00000E+00 volume 8.42610E+05 ppm1 1.166 ppm2 4.087
assign { 725} (( resid 100 and name HB )) ( resid 100 and name HG2#) 3.618 1.085 1.085 peak 725 weight 1.00000E+00 volume 3.28977E+06 ppm1 4.234 ppm2 0.978
assign { 737} (( resid 100 and name HB )) (( resid 100 and name HA )) 3.516 1.055 1.055 peak 737 weight 1.00000E+00 volume 2.51189E+06 ppm1 4.235 ppm2 4.407
assign { 582} (( resid 110 and name HA )) (( resid 110 and name HB2 )) 4.282 2.585 0.718 peak 582 weight 1.00000E+00 volume 8.28586E+04 ppm1 4.426 ppm2 1.877
assign { 2455} (( resid 110 and name HA )) (( resid 110 and name HB1 )) 3.922 1.177 1.078 peak 2455 weight 1.00000E+00 volume 2.02875E+06 ppm1 4.429 ppm2 1.598
!assign { 566} (( resid 111 and name HA )) (( resid 14 and name HB )) 4.142 2.243 0.858 peak 566 weight 1.00000E+00 volume 1.46209E+06 ppm1 4.948 ppm2 4.092
assign { 552} (( resid 111 and name HA )) (( resid 111 and name HB2 )) 4.387 1.316 0.613 peak 552 weight 1.00000E+00 volume 8.13643E+04 ppm1 4.949 ppm2 1.972
assign { 553} (( resid 111 and name HA )) (( resid 111 and name HB1 )) 4.374 2.512 0.626 peak 553 weight 1.00000E+00 volume 1.05456E+06 ppm1 4.953 ppm2 1.834
assign { 2029} ( resid 112 and name HG1#) (( resid 14 and name HB )) 1.800 0.000 3.200 peak 2029 weight 1.00000E+00 volume 2.27765E+04 ppm1 4.109 ppm2 0.914
assign { 2030} ( resid 112 and name HG2#) (( resid 14 and name HB )) 1.800 0.000 3.200 peak 2030 weight 1.00000E+00 volume 3.16169E+04 ppm1 4.089 ppm2 0.836
assign { 2497} (( resid 112 and name HA )) (( resid 112 and name HB )) 4.515 2.055 0.485 peak 2497 weight 1.00000E+00 volume 1.80416E+04 ppm1 4.335 ppm2 2.143
assign { 2416} ( resid 114 and name HB# ) (( resid 11 and name HA )) 1.8 0.0 5.2 peak_z 2416 weight 1.00000E+00 volume 9.20861E+04 ppm1 4.627 ppm2 1.113
!assign { 2418} ( resid 114 and name HB# ) (( resid 11 and name HB )) 3.099 0.930 1.930 peak_zz 2418 weight 1.00000E+00 volume 5.75410E+05 ppm1 4.324 ppm2 1.131
!assign { 2065} (( resid 114 and name HA )) (( resid 12 and name HA )) 1.8 0.0 3.2 peak 2065 weight 1.00000E+00 volume 1.47514E+06 ppm1 4.314 ppm2 3.739
!assign { 2460} (( resid 114 and name HA )) (( resid 113 and name HA )) 1.800 0.000 3.200 peak 2460 weight 1.00000E+00 volume 1.25744E+04 ppm1 3.710 ppm2 4.661
!assign { 255} (( resid 114 and name HA )) ( resid 114 and name HB# ) 3.214 0.964 0.964 peak 255 weight 1.00000E+00 volume 2.71930E+05 ppm1 3.702 ppm2 1.145
assign { 2459} (( resid 116 and name HA )) (( resid 51 and name HA )) 1.800 0.000 3.200 peak 2459 weight 1.00000E+00 volume 2.43480E+04 ppm1 5.086 ppm2 4.591
assign { 457} (( resid 117 and name HA )) (( resid 8 and name HG2# )) 4.120 1.236 1.380 peak_z 457 weight 1.00000E+00 volume 9.60822E+04 ppm1 4.955 ppm2 1.147
assign { 471} ( resid 117 and name HB# ) (( resid 8 and name HA )) 4.515 1.355 0.485 peak 471 weight 1.00000E+00 volume 8.80912E+04 ppm1 1.437 ppm2 5.311
assign { 2143} (( resid 117 and name HA )) (( resid 8 and name HA )) 4.064 2.119 0.936 peak 2143 weight 1.00000E+00 volume 1.19234E+05 ppm1 5.314 ppm2 4.966
assign { 456} ( resid 117 and name HB# ) (( resid 117 and name HA )) 3.157 0.947 0.947 peak 456 weight 1.00000E+00 volume 3.18505E+06 ppm1 4.959 ppm2 1.432
!assign { 459} ( resid 117 and name HB# ) ( resid 118 and name HG2#) 5.000 3.200 0.800 peak_zx 459 weight 1.00000E+00 volume 4.52769E+04 ppm1 1.428 ppm2 0.349
assign { 2204} (( resid 118 and name HB )) (( resid 6 and name HA )) 5.000 3.200 0.000 peak 2204 weight 1.00000E+00 volume 2.16239E+04 ppm1 4.725 ppm2 1.447
assign { 2136} (( resid 118 and name HB )) (( resid 8 and name HA )) 4.429 1.329 0.571 peak 2136 weight 1.00000E+00 volume 9.77598E+05 ppm1 5.308 ppm2 1.451
assign { 2139} (( resid 118 and name HB )) (( resid 8 and name HB )) 5.000 3.200 0.300 peak_x 2139 weight 1.00000E+00 volume 3.65424E+04 ppm1 3.734 ppm2 1.451
assign { 2543} ( resid 118 and name HG2#) (( resid 49 and name HA )) 4.387 1.316 0.613 peak 2543 weight 1.00000E+00 volume 1.03598E+06 ppm1 5.045 ppm2 0.354
assign { 2544} ( resid 118 and name HG1#) (( resid 49 and name HA )) 4.950 1.485 0.050 peak 2544 weight 1.00000E+00 volume 5.01846E+05 ppm1 5.051 ppm2 0.234
assign { 412} (( resid 118 and name HA )) ( resid 50 and name HG2#) 1.800 0.000 4.200 peak_zz 412 weight 1.00000E+00 volume 1.94724E+04 ppm1 5.065 ppm2 1.086
assign { 411} (( resid 118 and name HA )) (( resid 118 and name HB )) 4.629 1.389 0.371 peak 411 weight 1.00000E+00 volume 5.08334E+04 ppm1 5.068 ppm2 1.452
assign { 418} ( resid 118 and name HG2#) (( resid 118 and name HB )) 4.385 2.415 0.615 peak 418 weight 1.00000E+00 volume 8.26536E+04 ppm1 1.465 ppm2 0.346
assign { 419} ( resid 118 and name HG1#) (( resid 118 and name HB )) 4.281 2.584 0.719 peak 419 weight 1.00000E+00 volume 8.65869E+04 ppm1 1.466 ppm2 0.225
assign { 416} ( resid 118 and name HG2#) (( resid 118 and name HA )) 3.392 1.018 1.018 peak 416 weight 1.00000E+00 volume 1.46808E+05 ppm1 5.068 ppm2 0.348
assign { 417} ( resid 118 and name HG1#) (( resid 118 and name HA )) 3.406 1.022 1.022 peak 417 weight 1.00000E+00 volume 1.86682E+06 ppm1 5.067 ppm2 0.227
assign { 377} (( resid 119 and name HA )) ( resid 6 and name HG2#) 1.800 0.000 3.200 peak 377 weight 1.00000E+00 volume 3.55966E+05 ppm1 4.938 ppm2 1.227
assign { 2198} (( resid 119 and name HB2 )) (( resid 6 and name HA )) 1.800 0.000 3.200 peak 2198 weight 1.00000E+00 volume 2.81067E+04 ppm1 4.725 ppm2 3.782
assign { 2199} (( resid 119 and name HB1 )) (( resid 6 and name HA )) 1.800 0.000 3.200 peak 2199 weight 1.00000E+00 volume 2.35314E+05 ppm1 4.716 ppm2 3.680
assign { 379} (( resid 119 and name HA )) (( resid 7 and name HG )) 4.653 1.396 0.347 peak 379 weight 1.00000E+00 volume 4.89655E+04 ppm1 4.936 ppm2 0.753
assign { 2303} (( resid 119 and name HA )) (( resid 118 and name HB )) 1.800 0.000 3.200 peak 2303 weight 1.00000E+00 volume 1.31313E+04 ppm1 4.944 ppm2 1.454
assign { 373} (( resid 119 and name HA )) (( resid 119 and name HB2 )) 3.540 1.062 1.062 peak 373 weight 1.00000E+00 volume 2.35853E+05 ppm1 4.938 ppm2 3.772
assign { 374} (( resid 119 and name HA )) (( resid 119 and name HB1 )) 3.682 1.105 1.105 peak 374 weight 1.00000E+00 volume 2.96076E+06 ppm1 4.943 ppm2 3.671
assign { 2308} (( resid 120 and name HA )) (( resid 47 and name HN )) 1.800 0.000 3.200 peak 2308 weight 1.00000E+00 volume 1.74701E+05 ppm1 4.271 ppm2 8.963
assign { 355} (( resid 120 and name HA )) ( resid 47 and name HG1#) 4.261 2.000 1.039 peak_x 355 weight 1.00000E+00 volume 9.90914E+04 ppm1 4.265 ppm2 0.489
assign { 2485} (( resid 120 and name HA )) ( resid 47 and name HG2#) 4.284 1.285 0.716 peak 2485 weight 1.00000E+00 volume 1.19347E+06 ppm1 4.275 ppm2 0.670
assign { 1232} (( resid 120 and name HA )) (( resid 48 and name HN )) 1.800 0.000 3.200 peak 1232 weight 1.00000E+00 volume 1.65347E+04 ppm1 4.273 ppm2 9.195
assign { 353} (( resid 120 and name HA )) ( resid 120 and name HG1#) 3.468 1.040 1.040 peak 353 weight 1.00000E+00 volume 4.24597E+06 ppm1 4.267 ppm2 0.866
assign { 364} (( resid 120 and name HA )) (( resid 120 and name HB )) 4.410 1.323 0.590 peak 364 weight 1.00000E+00 volume 4.00906E+04 ppm1 2.165 ppm2 4.275
assign { 2307} (( resid 120 and name HA )) ( resid 120 and name HG2#) 3.153 0.946 0.946 peak 2307 weight 1.00000E+00 volume 4.41281E+05 ppm1 0.861 ppm2 4.277
assign { 318} (( resid 121 and name HA )) (( resid 121 and name HB )) 3.636 1.091 1.091 peak 318 weight 1.00000E+00 volume 3.19237E+06 ppm1 4.293 ppm2 2.142
assign { 324} ( resid 121 and name HG2#) (( resid 121 and name HB )) 3.193 0.958 0.958 peak 324 weight 1.00000E+00 volume 3.15986E+05 ppm1 2.138 ppm2 0.712
assign { 323} ( resid 121 and name HG1#) (( resid 121 and name HB )) 3.162 0.949 0.949 peak 323 weight 1.00000E+00 volume 4.56367E+05 ppm1 2.133 ppm2 0.837
assign { 315} (( resid 121 and name HA )) ( resid 121 and name HG1#) 3.225 0.968 0.968 peak 315 weight 1.00000E+00 volume 4.28884E+05 ppm1 4.288 ppm2 0.839
assign { 316} (( resid 121 and name HA )) ( resid 121 and name HG2#) 3.434 1.030 1.030 peak 316 weight 1.00000E+00 volume 3.31509E+06 ppm1 4.286 ppm2 0.715
!assign { 778} (( resid 123 and name HA )) (( resid 99 and name HA )) 2.788 0.836 2.836 peak 778 weight 1.00000E+00 volume 1.16489E+06 ppm1 4.689 ppm2 4.692
assign { 300} (( resid 123 and name HA )) (( resid 123 and name HB )) 3.221 0.966 0.966 peak 300 weight 1.00000E+00 volume 5.50919E+05 ppm1 4.686 ppm2 4.223
assign { 2315} ( resid 124 and name HB# ) (( resid 124 and name HA )) 2.628 0.788 0.788 peak 2315 weight 1.00000E+00 volume 1.73979E+06 ppm1 4.164 ppm2 1.345
!!!
!! AMBIGUOUS PROCHIRAL RESTRAINTS
!!!
!!