NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
635732 |
6mpo   |
26844 | cing | 1-original | 2 | XPLOR/CNS | distance | NOE | ambi |
!!!! dist constraints from NOESY peaked picks
!!!!N15
assign { 1984} (( resid 4 and name HN )) (( resid 3 and name HB2 )) 3.646 1.094 1.094 peak 1984 weight 1.00000E+00 volume 7.25972E+04 ppm1 8.535 ppm2 3.173
OR { 1984} (( resid 4 and name HN )) (( resid 3 and name HB1))
assign { 1983} (( resid 4 and name HN )) (( resid 4 and name HA2 )) 2.865 0.860 0.860 peak 1983 weight 1.00000E+00 volume 3.61498E+05 ppm1 8.532 ppm2 3.663
OR { 1983} (( resid 4 and name HN )) (( resid 4 and name HA1 ))
assign { 95} (( resid 7 and name HN )) (( resid 7 and name HB2 )) 3.573 1.072 1.072 peak 95 weight 1.00000E+00 volume 1.22140E+06 ppm1 9.199 ppm2 1.522
OR { 95} (( resid 7 and name HN )) (( resid 7 and name HB1 ))
assign { 1459} (( resid 7 and name HN )) ( resid 7 and name HD1#) 3.389 1.017 1.017 peak 1459 weight 1.00000E+00 volume 1.67640E+06 ppm1 9.198 ppm2 0.648
OR { 1459} (( resid 7 and name HN )) ( resid 7 and name HD2#)
assign { 2232} (( resid 118 and name HN )) (( resid 7 and name HB1 )) 2.944 0.883 0.883 peak 2232 weight 1.00000E+00 volume 3.03416E+05 ppm1 8.585 ppm2 1.483
OR { 2232} (( resid 118 and name HN )) (( resid 7 and name HB2 ))
assign { 1458} (( resid 7 and name HN )) (( resid 119 and name HB2 )) 4.452 1.336 1.336 peak 1458 weight 1.00000E+00 volume 2.79632E+04 ppm1 9.192 ppm2 3.804
OR { 1458} (( resid 7 and name HN )) (( resid 119 and name HB1 ))
assign { 1473} (( resid 8 and name HN )) (( resid 32 and name HA2 )) 4.084 1.225 1.225 peak 1473 weight 1.00000E+00 volume 5.47799E+05 ppm1 8.509 ppm2 4.725
OR { 1473} (( resid 8 and name HN )) (( resid 32 and name HA1 ))
assign { 944} (( resid 10 and name HN )) (( resid 10 and name HE2 )) 5.169 1.551 1.551 peak 944 weight 1.00000E+00 volume 1.33244E+05 ppm1 9.695 ppm2 2.935
OR { 944} (( resid 10 and name HN )) (( resid 10 and name HE1 ))
assign { 1934} (( resid 10 and name HN )) (( resid 10 and name HB2 )) 3.506 1.052 1.052 peak 1934 weight 1.00000E+00 volume 1.36928E+06 ppm1 9.689 ppm2 1.493
OR { 1934} (( resid 10 and name HN )) (( resid 10 and name HB1 ))
! assign { 955} (( resid 11 and name HN )) (( resid 10 and name HE1 )) 4.587 1.376 1.376 peak 955 weight 1.00000E+00 volume 2.72808E+05 ppm1 7.229 ppm2 2.910
OR { 955} (( resid 11 and name HN )) (( resid 10 and name HE2 ))
! assign { 958} (( resid 11 and name HN )) (( resid 10 and name HB2 )) 3.039 0.912 0.912 peak 958 weight 1.00000E+00 volume 1.85133E+05 ppm1 7.228 ppm2 1.473
OR { 958} (( resid 11 and name HN )) (( resid 10 and name HB1 ))
!assign { 956} (( resid 11 and name HN )) (( resid 113 and name HG2 )) 4.894 1.468 2.468 peak_zz 956 weight 1.00000E+00 volume 1.84876E+05 ppm1 7.228 ppm2 2.361
!OR { 956} (( resid 11 and name HN )) (( resid 113 and name HG1 ))
assign { 1547} (( resid 12 and name HN )) (( resid 12 and name HB2 )) 2.568 0.770 0.770 peak 1547 weight 1.00000E+00 volume 6.72754E+05 ppm1 8.456 ppm2 2.149
OR { 1547} (( resid 12 and name HN )) (( resid 12 and name HB1 ))
assign { 1559} (( resid 14 and name HN )) (( resid 13 and name HD2 )) 3.628 1.088 1.088 peak 1559 weight 1.00000E+00 volume 1.11439E+06 ppm1 8.845 ppm2 3.774
OR { 1559} (( resid 14 and name HN )) (( resid 13 and name HD1 ))
assign { 1561} (( resid 14 and name HN )) (( resid 13 and name HB2 )) 3.268 1.380 0.980 peak 1561 weight 1.00000E+00 volume 2.08719E+06 ppm1 8.842 ppm2 2.103
OR { 1561} (( resid 14 and name HN )) (( resid 13 and name HB1 ))
assign { 1562} (( resid 14 and name HN )) (( resid 13 and name HG2 )) 4.075 1.222 1.222 peak 1562 weight 1.00000E+00 volume 5.55054E+05 ppm1 8.845 ppm2 1.923
OR { 1562} (( resid 14 and name HN )) (( resid 13 and name HG1 ))
assign { 1566} (( resid 14 and name HN )) ( resid 28 and name HG1#) 3.709 1.113 1.113 peak 1566 weight 1.00000E+00 volume 7.90143E+04 ppm1 8.842 ppm2 0.920
OR { 1566} (( resid 14 and name HN )) ( resid 28 and name HG2#)
! assign { 1653} (( resid 16 and name HN )) ( resid 15 and name HG1#) 3.367 1.510 1.010 peak 1653 weight 1.00000E+00 volume 6.97241E+04 ppm1 9.322 ppm2 0.969
OR { 1653} (( resid 16 and name HN )) ( resid 15 and name HG2#)
assign { 1671} (( resid 17 and name HN )) (( resid 17 and name HB2 )) 2.850 0.855 0.855 peak 1671 weight 1.00000E+00 volume 4.73751E+06 ppm1 8.761 ppm2 2.729
OR { 1671} (( resid 17 and name HN )) (( resid 17 and name HB1 ))
assign { 1631} (( resid 18 and name HN )) (( resid 17 and name HB2 )) 3.236 0.971 0.971 peak 1631 weight 1.00000E+00 volume 1.71654E+05 ppm1 8.344 ppm2 2.737
OR { 1631} (( resid 18 and name HN )) (( resid 17 and name HB1 ))
assign { 1618} (( resid 18 and name HN )) (( resid 18 and name HD21)) 3.931 1.179 1.179 peak 1618 weight 1.00000E+00 volume 7.78207E+04 ppm1 8.342 ppm2 7.515
OR { 1618} (( resid 18 and name HN )) (( resid 18 and name HD22))
assign { 1630} (( resid 18 and name HN )) (( resid 18 and name HB2 )) 3.060 0.918 0.918 peak 1630 weight 1.00000E+00 volume 3.09467E+06 ppm1 8.341 ppm2 2.903
OR { 1630} (( resid 18 and name HN )) (( resid 18 and name HB1 ))
assign { 88} (( resid 18 and name HN )) (( resid 21 and name HG2 )) 3.896 1.169 1.169 peak 88 weight 1.00000E+00 volume 7.26155E+05 ppm1 8.344 ppm2 1.221
OR { 88} (( resid 18 and name HN )) (( resid 21 and name HG1 ))
OR { 88} (( resid 18 and name HN )) (( resid 21 and name HB2 ))
OR { 88} (( resid 18 and name HN )) (( resid 21 and name HB1 ))
assign { 110} (( resid 19 and name HN )) (( resid 18 and name HB2 )) 3.545 1.064 1.064 peak 110 weight 1.00000E+00 volume 1.27952E+06 ppm1 8.437 ppm2 2.904
OR { 110} (( resid 19 and name HN )) (( resid 18 and name HB1 ))
!assign { 1165} (( resid 19 and name HN )) (( resid 109 and name HB2 )) 3.020 0.906 0.906 peak_y 1165 weight 1.00000E+00 volume 3.35182E+06 ppm1 8.438 ppm2 3.724
!OR { 1165} (( resid 19 and name HN )) (( resid 109 and name HB1 ))
assign { 209} (( resid 21 and name HN )) ( resid 20 and name HG1#) 3.126 0.938 0.938 peak 209 weight 1.00000E+00 volume 2.72377E+06 ppm1 7.013 ppm2 0.924
OR { 209} (( resid 21 and name HN )) ( resid 20 and name HG2#)
assign { 1952} (( resid 21 and name HN )) (( resid 21 and name HD1 )) 3.533 2.660 1.060 peak 1952 weight 1.00000E+00 volume 7.72074E+04 ppm1 7.016 ppm2 1.572
OR { 1952} (( resid 21 and name HN )) (( resid 21 and name HD2 ))
assign { 203} (( resid 21 and name HN )) (( resid 22 and name HB2 )) 4.030 1.209 1.209 peak 203 weight 1.00000E+00 volume 5.93643E+05 ppm1 7.016 ppm2 2.367
OR { 203} (( resid 21 and name HN )) (( resid 22 and name HB1 ))
assign { 1959} (( resid 22 and name HN )) (( resid 21 and name HB1 )) 3.576 1.073 1.073 peak 1959 weight 1.00000E+00 volume 1.21485E+06 ppm1 7.848 ppm2 1.844
OR { 1959} (( resid 22 and name HN )) (( resid 21 and name HB2 ))
assign { 1961} (( resid 22 and name HN )) (( resid 21 and name HG1)) 3.098 0.929 0.929 peak 1961 weight 1.00000E+00 volume 2.40493E+05 ppm1 7.845 ppm2 1.268
OR { 1961} (( resid 22 and name HN )) (( resid 21 and name HG2))
assign { 1179} (( resid 22 and name HN )) (( resid 21 and name HD2 )) 3.991 1.197 1.197 peak 1179 weight 1.00000E+00 volume 6.29084E+05 ppm1 7.842 ppm2 1.573
OR { 1179} (( resid 22 and name HN )) (( resid 21 and name HD1 ))
assign { 1180} (( resid 22 and name HN )) (( resid 21 and name HE2 )) 4.085 1.225 1.225 peak 1180 weight 1.00000E+00 volume 5.46904E+05 ppm1 7.842 ppm2 2.898
OR { 1180} (( resid 22 and name HN )) (( resid 21 and name HE1 ))
!assign { 1019} (( resid 23 and name HN )) (( resid 24 and name HB2 )) 3.205 0.962 0.962 peak 1019 weight 1.00000E+00 volume 2.24879E+05 ppm1 7.381 ppm2 2.897
!OR { 1019} (( resid 23 and name HN )) (( resid 24 and name HB1 ))
!assign { 1360} (( resid 95 and name HN )) (( resid 23 and name HB2 )) 2.906 0.872 1.672 peak_zx 1360 weight 1.00000E+00 volume 4.22228E+06 ppm1 7.615 ppm2 3.797
!OR { 1360} (( resid 95 and name HN )) (( resid 23 and name HB1 ))
assign { 1686} (( resid 24 and name HN )) ( resid 95 and name HG1#) 1.8 0.0 3.2 peak 1686 weight 1.00000E+00 volume 1.27406E+05 ppm1 9.006 ppm2 0.466
OR { 1686} (( resid 24 and name HN )) ( resid 95 and name HG2#)
assign { 1364} (( resid 95 and name HN )) (( resid 24 and name HB2 )) 1.8 0.0 3.2 peak 1364 weight 1.00000E+00 volume 5.75428E+05 ppm1 7.613 ppm2 2.959
OR { 1364} (( resid 95 and name HN )) (( resid 24 and name HB1 ))
assign { 1606} (( resid 25 and name HN )) ( resid 15 and name HG1#) 1.8 0.0 4.7 peak 1606 weight 1.00000E+00 volume 7.43446E+05 ppm1 9.010 ppm2 1.009
OR { 1606} (( resid 25 and name HN )) ( resid 15 and name HG2#)
assign { 1965} (( resid 25 and name HN )) (( resid 25 and name HG2 )) 3.244 0.973 0.973 peak 1965 weight 1.00000E+00 volume 1.81266E+05 ppm1 9.008 ppm2 2.313
OR { 1965} (( resid 25 and name HN )) (( resid 25 and name HG1 ))
!assign { 1699} (( resid 26 and name HN )) ( resid 15 and name HG1#) 1.8 0.0 4.7 peak 1699 weight 1.00000E+00 volume 2.45176E+06 ppm1 9.364 ppm2 1.015
!OR { 1699} (( resid 26 and name HN )) ( resid 15 and name HG2#)
assign { 1695} (( resid 26 and name HN )) (( resid 25 and name HG2 )) 3.398 1.019 1.019 peak 1695 weight 1.00000E+00 volume 1.65060E+06 ppm1 9.368 ppm2 2.323
OR { 1695} (( resid 26 and name HN )) (( resid 25 and name HG1 ))
assign { 1700} (( resid 26 and name HN )) ( resid 92 and name HD1#) 3.801 1.140 1.640 peak_z 1700 weight 1.00000E+00 volume 8.42994E+05 ppm1 9.366 ppm2 0.730
OR { 1700} (( resid 26 and name HN )) ( resid 92 and name HD2#)
assign { 1693} (( resid 26 and name HN )) (( resid 93 and name HB2 )) 1.8 0.0 3.2 peak_z 1693 weight 1.00000E+00 volume 5.07251E+05 ppm1 9.364 ppm2 4.014
OR { 1693} (( resid 26 and name HN )) (( resid 93 and name HB1 ))
assign { 2055} (( resid 27 and name HN )) (( resid 26 and name HB2 )) 3.324 0.997 0.997 peak 2055 weight 1.00000E+00 volume 1.46503E+05 ppm1 8.999 ppm2 3.053
OR { 2055} (( resid 27 and name HN )) (( resid 26 and name HB1 ))
assign { 1574} (( resid 27 and name HN )) (( resid 13 and name HB2 )) 3.850 1.155 1.455 peak_x 1574 weight 1.00000E+00 volume 7.80394E+05 ppm1 8.998 ppm2 2.105
OR { 1574} (( resid 27 and name HN )) (( resid 13 and name HB1 ))
!assign { 1970} (( resid 27 and name HN )) ( resid 28 and name HG1#) 3.353 1.006 1.006 peak 1970 weight 1.00000E+00 volume 1.78726E+06 ppm1 9.002 ppm2 0.913
!OR { 1970} (( resid 27 and name HN )) ( resid 28 and name HG2#)
assign { 1591} (( resid 28 and name HN )) ( resid 28 and name HG1#) 3.281 0.984 0.984 peak 1591 weight 1.00000E+00 volume 2.03875E+06 ppm1 9.203 ppm2 0.929
OR { 1591} (( resid 28 and name HN )) ( resid 28 and name HG2#)
!assign { 2071} (( resid 90 and name HN )) ( resid 28 and name HG1#) 2.959 0.888 1.388 peak_z 2071 weight 1.00000E+00 volume 3.64291E+05 ppm1 9.122 ppm2 0.909
OR { 2071} (( resid 90 and name HN )) ( resid 28 and name HG2#)
assign { 1587} (( resid 29 and name HN )) ( resid 28 and name HG1#) 3.492 1.048 1.048 peak 1587 weight 1.00000E+00 volume 9.61225E+04 ppm1 7.977 ppm2 0.922
OR { 1587} (( resid 29 and name HN )) ( resid 28 and name HG2#)
!assign { 1474} (( resid 8 and name HN )) (( resid 30 and name HB2 )) 3.180 0.954 0.954 peak_y 1474 weight 1.00000E+00 volume 2.45868E+06 ppm1 8.509 ppm2 1.781
!OR { 1474} (( resid 8 and name HN )) (( resid 30 and name HB1 ))
assign { 1541} (( resid 30 and name HN )) (( resid 30 and name HB2 )) 3.626 1.088 1.088 peak 1541 weight 1.00000E+00 volume 1.11753E+06 ppm1 9.718 ppm2 1.829
OR { 1541} (( resid 30 and name HN )) (( resid 30 and name HB1 ))
assign { 1046} (( resid 31 and name HN )) (( resid 30 and name HB2 )) 3.495 1.048 1.048 peak 1046 weight 1.00000E+00 volume 6.62258E+04 ppm1 9.274 ppm2 1.828
OR { 1046} (( resid 31 and name HN )) (( resid 30 and name HB1 ))
assign { 1542} (( resid 30 and name HN )) ( resid 30 and name HD1#) 3.330 0.999 0.999 peak 1542 weight 1.00000E+00 volume 1.86449E+06 ppm1 9.715 ppm2 0.817
OR { 1542} (( resid 30 and name HN )) ( resid 30 and name HD2#)
assign { 1044} (( resid 31 and name HN )) ( resid 30 and name HD1#) 3.242 0.973 1.273 peak_x 1044 weight 1.00000E+00 volume 2.18673E+06 ppm1 9.278 ppm2 0.889
OR { 1044} (( resid 31 and name HN )) ( resid 30 and name HD2#)
assign { 1059} (( resid 32 and name HN )) (( resid 32 and name HA2 )) 3.391 1.017 1.017 peak 1059 weight 1.00000E+00 volume 5.92057E+04 ppm1 7.992 ppm2 4.702
OR { 1059} (( resid 32 and name HN )) (( resid 32 and name HA1 ))
assign { 1063} (( resid 32 and name HN )) (( resid 86 and name HA2 )) 4.397 1.319 1.319 peak 1063 weight 1.00000E+00 volume 2.11023E+04 ppm1 7.993 ppm2 4.264
OR { 1063} (( resid 32 and name HN )) (( resid 86 and name HA1))
assign { 1498} (( resid 33 and name HN )) ( resid 7 and name HD1#) 1.8 0.0 4.7 peak_zz 1498 weight 1.00000E+00 volume 2.03736E+05 ppm1 8.641 ppm2 0.644
OR { 1498} (( resid 33 and name HN )) ( resid 7 and name HD2#)
assign { 1490} (( resid 33 and name HN )) (( resid 32 and name HA2 )) 3.464 1.539 1.039 peak 1490 weight 1.00000E+00 volume 1.47139E+06 ppm1 8.640 ppm2 4.705
OR { 1490} (( resid 33 and name HN )) (( resid 32 and name HA1 ))
assign { 1196} (( resid 36 and name HN )) ( resid 37 and name HG1#) 4.081 1.224 1.224 peak 1196 weight 1.00000E+00 volume 3.94741E+04 ppm1 7.542 ppm2 0.791
OR { 1196} (( resid 36 and name HN )) ( resid 37 and name HG2#)
assign { 1857} (( resid 37 and name HN )) ( resid 37 and name HG1#) 3.161 0.948 0.948 peak 1857 weight 1.00000E+00 volume 2.54859E+06 ppm1 8.379 ppm2 0.787
OR { 1857} (( resid 37 and name HN )) ( resid 37 and name HG2#)
assign { 1198} (( resid 38 and name HN )) ( resid 37 and name HG1#) 3.024 0.907 0.907 peak 1198 weight 1.00000E+00 volume 2.96406E+05 ppm1 8.831 ppm2 0.796
OR { 1198} (( resid 38 and name HN )) ( resid 37 and name HG2#)
assign { 1204} (( resid 38 and name HN )) (( resid 39 and name HA2 )) 4.586 1.376 1.376 peak 1204 weight 1.00000E+00 volume 2.42682E+04 ppm1 8.834 ppm2 3.521
OR { 1204} (( resid 38 and name HN )) (( resid 39 and name HA1 ))
assign { 1871} (( resid 39 and name HN )) (( resid 82 and name HB2 )) 3.700 1.110 1.110 peak 1871 weight 1.00000E+00 volume 9.74958E+04 ppm1 9.559 ppm2 3.057
OR { 1871} (( resid 39 and name HN )) (( resid 82 and name HB1 ))
assign { 1218} (( resid 40 and name HN )) (( resid 39 and name HA2 )) 3.318 0.995 0.995 peak 1218 weight 1.00000E+00 volume 1.20022E+05 ppm1 7.696 ppm2 3.517
OR { 1218} (( resid 40 and name HN )) (( resid 39 and name HA1 ))
assign { 1216} (( resid 40 and name HN )) (( resid 40 and name HB2 )) 3.495 1.048 1.048 peak 1216 weight 1.00000E+00 volume 1.39549E+06 ppm1 7.697 ppm2 2.616
OR { 1216} (( resid 40 and name HN )) (( resid 40 and name HB1 ))
!assign { 1215} (( resid 40 and name HN )) (( resid 41 and name HB2 )) 3.762 1.129 1.429 peak_x 1215 weight 1.00000E+00 volume 8.96701E+05 ppm1 7.697 ppm2 1.420
!OR { 1215} (( resid 40 and name HN )) (( resid 41 and name HB1 ))
assign { 1225} (( resid 41 and name HN )) (( resid 40 and name HB2 )) 3.503 2.600 1.051 peak 1225 weight 1.00000E+00 volume 1.37613E+06 ppm1 7.710 ppm2 2.609
OR { 1225} (( resid 41 and name HN )) (( resid 40 and name HB1 ))
assign { 1233} (( resid 41 and name HN )) (( resid 41 and name HB1 )) 2.931 0.879 0.879 peak 1233 weight 1.00000E+00 volume 2.94854E+05 ppm1 7.715 ppm2 1.415
OR { 1233} (( resid 41 and name HN )) (( resid 41 and name HB2 ))
assign { 1896} (( resid 42 and name HN )) ( resid 41 and name HD1#) 2.845 0.853 0.853 peak 1896 weight 1.00000E+00 volume 4.66481E+05 ppm1 8.994 ppm2 0.808
OR { 1896} (( resid 42 and name HN )) ( resid 41 and name HD2#)
assign { 1893} (( resid 42 and name HN )) (( resid 42 and name HB2 )) 2.842 0.853 0.853 peak 1893 weight 1.00000E+00 volume 4.82388E+06 ppm1 8.990 ppm2 1.629
OR { 1893} (( resid 42 and name HN )) (( resid 42 and name HB1 ))
!assign { 303} (( resid 43 and name HN )) (( resid 42 and name HG2 )) 2.549 0.765 1.065 peak_x 303 weight 1.00000E+00 volume 9.26176E+06 ppm1 8.654 ppm2 1.203
!OR { 303} (( resid 43 and name HN )) (( resid 42 and name HG1 ))
assign { 1297} (( resid 80 and name HN )) (( resid 42 and name HG2 )) 3.346 1.004 1.004 peak 1297 weight 1.00000E+00 volume 1.03725E+05 ppm1 9.188 ppm2 1.217
OR { 1297} (( resid 80 and name HN )) (( resid 42 and name HG1 ))
assign { 1902} (( resid 43 and name HN )) (( resid 42 and name HD2 )) 3.001 0.900 1.400 peak_z 1902 weight 1.00000E+00 volume 1.82999E+05 ppm1 8.653 ppm2 1.649
OR { 1902} (( resid 43 and name HN )) (( resid 42 and name HD1 ))
assign { 1916} (( resid 45 and name HN )) (( resid 45 and name HB2 )) 3.232 0.970 0.970 peak 1916 weight 1.00000E+00 volume 1.80341E+05 ppm1 8.670 ppm2 2.462
OR { 1916} (( resid 45 and name HN )) (( resid 45 and name HB1 ))
assign { 604} (( resid 46 and name HN )) (( resid 46 and name HG2 )) 3.131 0.939 0.939 peak 604 weight 1.00000E+00 volume 2.69633E+06 ppm1 8.711 ppm2 2.240
OR { 604} (( resid 46 and name HN )) (( resid 46 and name HG1 ))
assign { 2282} (( resid 46 and name HN )) ( resid 47 and name HG1#) 4.880 1.464 1.464 peak 2282 weight 1.00000E+00 volume 1.95680E+04 ppm1 8.706 ppm2 0.539
OR { 2282} (( resid 46 and name HN )) ( resid 47 and name HG2#)
!assign { 599} (( resid 46 and name HN )) ( resid 76 and name HG1#) 3.357 1.007 1.007 peak 599 weight 1.00000E+00 volume 1.77637E+06 ppm1 8.709 ppm2 0.764
OR { 599} (( resid 46 and name HN )) ( resid 76 and name HG2#)
assign { 1157} (( resid 76 and name HN )) (( resid 46 and name HB2 )) 3.931 1.179 1.179 peak 1157 weight 1.00000E+00 volume 5.83456E+04 ppm1 9.199 ppm2 1.767
OR { 1157} (( resid 76 and name HN )) (( resid 46 and name HB1))
assign { 966} (( resid 121 and name HN )) (( resid 46 and name HB2 )) 3.796 1.139 1.139 peak 966 weight 1.00000E+00 volume 3.49502E+04 ppm1 8.540 ppm2 1.772
OR { 966} (( resid 121 and name HN )) (( resid 46 and name HB1 ))
assign { 639} (( resid 47 and name HN )) (( resid 46 and name HB2 )) 3.052 0.916 0.916 peak 639 weight 1.00000E+00 volume 3.14554E+06 ppm1 8.993 ppm2 1.784
OR { 639} (( resid 47 and name HN )) (( resid 46 and name HB1 ))
assign { 1731} ( resid 120 and name HN ) (( resid 47 and name HG2#)) 4.152 1.246 1.246 peak 1731 weight 1.00000E+00 volume 4.95786E+05 ppm1 9.337 ppm2 0.562
OR { 1731} ( resid 120 and name HN ) (( resid 47 and name HG1#))
!assign { 1788} (( resid 47 and name HN )) ( resid 120 and name HG1#) 3.416 1.025 1.525 peak_z 1788 weight 1.00000E+00 volume 1.59836E+06 ppm1 8.994 ppm2 0.901
!OR { 1788} (( resid 47 and name HN )) ( resid 120 and name HG2#)
assign { 1079} (( resid 48 and name HN )) (( resid 48 and name HD2 )) 3.411 1.023 1.023 peak 1079 weight 1.00000E+00 volume 1.61411E+06 ppm1 9.214 ppm2 1.518
OR { 1079} (( resid 48 and name HN )) (( resid 48 and name HD1 ))
assign { 1080} (( resid 48 and name HN )) (( resid 48 and name HB2 )) 3.256 0.977 0.977 peak 1080 weight 1.00000E+00 volume 2.13300E+06 ppm1 9.214 ppm2 1.424
OR { 1080} (( resid 48 and name HN )) (( resid 48 and name HB2 ))
assign { 1768} (( resid 48 and name HN )) (( resid 48 and name HG1 )) 3.822 1.147 1.147 peak 1768 weight 1.00000E+00 volume 8.15293E+05 ppm1 9.215 ppm2 1.279
OR { 1768} (( resid 48 and name HN )) (( resid 48 and name HG2 ))
assign { 1801} (( resid 49 and name HN )) (( resid 48 and name HB2 )) 3.870 1.161 1.161 peak 1801 weight 1.00000E+00 volume 4.92132E+04 ppm1 9.119 ppm2 1.438
OR { 1801} (( resid 49 and name HN )) (( resid 48 and name HB1))
assign { 1802} (( resid 49 and name HN )) (( resid 48 and name HG1 )) 3.740 1.122 1.122 peak 1802 weight 1.00000E+00 volume 5.15265E+04 ppm1 9.119 ppm2 1.298
OR { 1802} (( resid 49 and name HN )) (( resid 48 and name HG2 ))
assign { 1816} (( resid 72 and name HN )) (( resid 48 and name HG1 )) 1.8 0.0 3.2 peak 1816 weight 1.00000E+00 volume 6.70549E+04 ppm1 8.743 ppm2 1.269
OR { 1816} (( resid 72 and name HN )) (( resid 48 and name HG2 ))
assign { 1133} (( resid 74 and name HN )) (( resid 48 and name HB2 )) 4.293 1.288 1.288 peak 1133 weight 1.00000E+00 volume 3.35727E+04 ppm1 9.422 ppm2 1.433
OR { 1133} (( resid 74 and name HN )) (( resid 48 and name HB1 ))
assign { 1075} (( resid 48 and name HN )) (( resid 48 and name HE2 )) 4.501 1.350 1.350 peak 1075 weight 1.00000E+00 volume 2.68895E+04 ppm1 9.214 ppm2 2.793
OR { 1075} (( resid 48 and name HN )) (( resid 48 and name HE1 ))
assign { 1077} (( resid 48 and name HN )) ( resid 118 and name HG1#) 3.895 1.168 1.168 peak 1077 weight 1.00000E+00 volume 7.28038E+05 ppm1 9.214 ppm2 0.263
OR { 1077} (( resid 48 and name HN )) ( resid 118 and name HG2#)
assign { 1074} (( resid 48 and name HN )) (( resid 119 and name HB2 )) 3.915 1.175 1.175 peak 1074 weight 1.00000E+00 volume 7.05380E+05 ppm1 9.215 ppm2 3.806
OR { 1074} (( resid 48 and name HN )) (( resid 119 and name HB1 ))
assign { 1726} (( resid 120 and name HN )) (( resid 48 and name HD2 )) 4.614 1.384 1.384 peak 1726 weight 1.00000E+00 volume 2.09949E+04 ppm1 9.337 ppm2 1.542
OR { 1726} (( resid 120 and name HN )) (( resid 48 and name HD1 ))
assign { 1727} (( resid 120 and name HN )) (( resid 48 and name HG1 )) 4.398 1.319 1.319 peak 1727 weight 1.00000E+00 volume 3.51321E+05 ppm1 9.337 ppm2 1.297
OR { 1727} (( resid 120 and name HN )) (( resid 48 and name HG2 ))
assign { 1800} (( resid 49 and name HN )) (( resid 48 and name HD2 )) 3.799 1.140 1.140 peak 1800 weight 1.00000E+00 volume 8.45005E+05 ppm1 9.119 ppm2 1.529
OR { 1800} (( resid 49 and name HN )) (( resid 48 and name HD1 ))
assign { 1797} (( resid 49 and name HN )) (( resid 72 and name HB1 )) 1.8 0.0 3.2 peak 1797 weight 1.00000E+00 volume 6.00617E+05 ppm1 9.113 ppm2 3.212
OR { 1797} (( resid 49 and name HN )) (( resid 72 and name HB2 ))
assign { 1781} (( resid 50 and name HN )) ( resid 118 and name HG2#) 3.860 1.158 1.158 peak 1781 weight 1.00000E+00 volume 7.68191E+05 ppm1 9.359 ppm2 0.413
OR { 1781} (( resid 50 and name HN )) ( resid 118 and name HG1#)
assign { 2090} (( resid 51 and name HN )) (( resid 71 and name HB2 )) 4.545 1.364 1.364 peak 2090 weight 1.00000E+00 volume 1.54997E+04 ppm1 7.878 ppm2 3.826
OR { 2090} (( resid 51 and name HN )) (( resid 71 and name HB1 ))
assign { 2099} (( resid 52 and name HN )) (( resid 53 and name HB2 )) 4.783 1.435 1.435 peak 2099 weight 1.00000E+00 volume 2.31146E+04 ppm1 8.232 ppm2 2.812
OR { 2099} (( resid 52 and name HN )) (( resid 53 and name HB1 ))
assign { 2117} (( resid 56 and name HN )) ( resid 55 and name HD1#) 3.482 1.045 1.045 peak 2117 weight 1.00000E+00 volume 1.42596E+06 ppm1 8.136 ppm2 0.853
OR { 2117} (( resid 56 and name HN )) ( resid 55 and name HD2#)
assign { 2108} (( resid 56 and name HN )) (( resid 56 and name HE21)) 4.528 1.358 1.358 peak 2108 weight 1.00000E+00 volume 2.48587E+04 ppm1 8.136 ppm2 6.916
OR { 2108} (( resid 56 and name HN )) (( resid 56 and name HE22))
assign { 2120} (( resid 57 and name HN )) (( resid 56 and name HB2 )) 2.492 0.748 0.748 peak 2120 weight 1.00000E+00 volume 1.05993E+07 ppm1 7.762 ppm2 2.069
OR { 2120} (( resid 57 and name HN )) (( resid 56 and name HB1 ))
assign { 2121} (( resid 57 and name HN )) (( resid 57 and name HB2 )) 3.002 0.901 0.901 peak 2121 weight 1.00000E+00 volume 3.47347E+06 ppm1 7.762 ppm2 1.827
OR { 2121} (( resid 57 and name HN )) (( resid 57 and name HB1 ))
assign { 2126} (( resid 58 and name HN )) (( resid 57 and name HG2 )) 2.701 0.810 0.810 peak 2126 weight 1.00000E+00 volume 6.53872E+06 ppm1 7.867 ppm2 1.997
OR { 2126} (( resid 58 and name HN )) (( resid 57 and name HG1 ))
assign { 1249} (( resid 58 and name HN )) (( resid 58 and name HE21)) 4.296 1.289 1.289 peak 1249 weight 1.00000E+00 volume 4.04040E+05 ppm1 7.868 ppm2 6.802
OR { 1249} (( resid 58 and name HN )) (( resid 58 and name HE22))
assign { 2127} (( resid 58 and name HN )) (( resid 58 and name HG2 )) 2.765 0.829 0.829 peak 2127 weight 1.00000E+00 volume 3.34147E+05 ppm1 7.865 ppm2 1.821
OR { 2127} (( resid 58 and name HN )) (( resid 58 and name HG1 ))
assign { 2133} (( resid 59 and name HN )) (( resid 58 and name HB2 )) 3.208 0.962 0.962 peak 2133 weight 1.00000E+00 volume 7.73938E+04 ppm1 7.850 ppm2 1.842
OR { 2133} (( resid 59 and name HN )) (( resid 58 and name HB1))
assign { 2142} (( resid 61 and name HN )) (( resid 60 and name HB2 )) 2.841 0.852 0.852 peak 2142 weight 1.00000E+00 volume 3.65576E+05 ppm1 7.973 ppm2 1.830
OR { 2142} (( resid 61 and name HN )) (( resid 60 and name HB1 ))
assign { 1257} (( resid 62 and name HN )) (( resid 60 and name HB2 )) 3.573 1.072 1.072 peak 1257 weight 1.00000E+00 volume 1.22230E+06 ppm1 8.119 ppm2 1.840
OR { 1257} (( resid 62 and name HN )) (( resid 60 and name HB1 ))
assign { 388} (( resid 60 and name HN )) (( resid 60 and name HB2 )) 2.688 0.806 0.806 peak 388 weight 1.00000E+00 volume 6.74345E+06 ppm1 7.996 ppm2 1.846
OR { 388} (( resid 60 and name HN )) (( resid 60 and name HB1 ))
assign { 2136} (( resid 60 and name HN )) (( resid 60 and name HD2 )) 3.367 1.010 1.010 peak 2136 weight 1.00000E+00 volume 1.74367E+06 ppm1 7.996 ppm2 1.659
OR { 2136} (( resid 60 and name HN )) (( resid 60 and name HD1 ))
assign { 2137} (( resid 60 and name HN )) (( resid 60 and name HG2 )) 2.982 0.894 0.894 peak 2137 weight 1.00000E+00 volume 3.61714E+06 ppm1 7.998 ppm2 1.439
OR { 2137} (( resid 60 and name HN )) (( resid 60 and name HG2 ))
assign { 2143} (( resid 61 and name HN )) (( resid 60 and name HD2 )) 4.066 1.220 1.220 peak 2143 weight 1.00000E+00 volume 6.32640E+04 ppm1 7.971 ppm2 1.636
OR { 2143} (( resid 61 and name HN )) (( resid 60 and name HD1 ))
assign { 2144} (( resid 61 and name HN )) (( resid 60 and name HG1 )) 3.257 0.977 0.977 peak 2144 weight 1.00000E+00 volume 2.12863E+06 ppm1 7.972 ppm2 1.374
OR { 2144} (( resid 61 and name HN )) (( resid 60 and name HG2 ))
assign { 797} (( resid 61 and name HN )) ( resid 63 and name HD1#) 4.475 1.343 1.343 peak 797 weight 1.00000E+00 volume 3.16392E+05 ppm1 7.973 ppm2 0.820
OR { 797} (( resid 61 and name HN )) ( resid 63 and name HD2#)
assign { 1261} (( resid 62 and name HN )) ( resid 63 and name HD1#) 4.213 1.264 1.264 peak 1261 weight 1.00000E+00 volume 4.54314E+05 ppm1 8.115 ppm2 0.819
OR { 1261} (( resid 62 and name HN )) ( resid 63 and name HD2#)
assign { 1263} ( resid 63 and name HN ) (( resid 63 and name HD1#)) 2.839 0.852 0.852 peak 1263 weight 1.00000E+00 volume 4.85105E+06 ppm1 7.955 ppm2 0.830
OR { 1263} ( resid 63 and name HN ) (( resid 63 and name HD2#))
assign { 1264} (( resid 63 and name HN )) (( resid 63 and name HB2 )) 2.499 0.750 0.750 peak 1264 weight 1.00000E+00 volume 1.04399E+07 ppm1 7.953 ppm2 1.532
OR { 1264} (( resid 63 and name HN )) (( resid 63 and name HB1 ))
assign { 768} (( resid 64 and name HN )) (( resid 63 and name HG )) 3.104 0.931 0.931 peak 768 weight 1.00000E+00 volume 2.84025E+06 ppm1 8.023 ppm2 1.545
OR { 768} (( resid 64 and name HN )) (( resid 63 and name HB2 ))
OR { 768} (( resid 64 and name HN )) (( resid 63 and name HB1 ))
!assign { 2157} (( resid 64 and name HN )) ( resid 63 and name HD1#) 3.124 0.937 1.237 peak_x 2157 weight 1.00000E+00 volume 2.73212E+06 ppm1 8.017 ppm2 0.822
!OR { 2157} (( resid 64 and name HN )) ( resid 63 and name HD2#)
assign { 2152} (( resid 64 and name HN )) (( resid 65 and name HD21)) 4.301 1.290 1.290 peak 2152 weight 1.00000E+00 volume 2.91854E+04 ppm1 8.020 ppm2 6.807
OR { 2152} (( resid 64 and name HN )) (( resid 65 and name HD22))
assign { 2164} (( resid 65 and name HN )) (( resid 64 and name HB2 )) 2.652 0.796 0.796 peak 2164 weight 1.00000E+00 volume 6.42485E+05 ppm1 8.244 ppm2 2.783
OR { 2164} (( resid 65 and name HN )) (( resid 64 and name HB1 ))
assign { 1268} (( resid 66 and name HN )) (( resid 65 and name HD21)) 4.389 1.317 1.317 peak 1268 weight 1.00000E+00 volume 3.55474E+05 ppm1 7.802 ppm2 6.815
OR { 1268} (( resid 66 and name HN )) (( resid 65 and name HD22))
assign { 1272} (( resid 66 and name HN )) (( resid 65 and name HB2 )) 3.300 0.990 0.990 peak 1272 weight 1.00000E+00 volume 1.96942E+06 ppm1 7.802 ppm2 2.785
OR { 1272} (( resid 66 and name HN )) (( resid 65 and name HB1 ))
assign { 1271} (( resid 66 and name HN )) (( resid 66 and name HA2 )) 2.723 0.817 0.817 peak 1271 weight 1.00000E+00 volume 4.85108E+05 ppm1 7.805 ppm2 3.842
OR { 1271} (( resid 66 and name HN )) (( resid 66 and name HA1 ))
assign { 1278} (( resid 67 and name HN )) (( resid 66 and name HA2 )) 2.757 0.827 0.827 peak 1278 weight 1.00000E+00 volume 5.78790E+06 ppm1 7.946 ppm2 3.837
OR { 1278} (( resid 67 and name HN )) (( resid 66 and name HA1 ))
assign { 1248} (( resid 71 and name HN )) (( resid 71 and name HB2 )) 3.610 1.083 1.083 peak 1248 weight 1.00000E+00 volume 1.14907E+06 ppm1 8.232 ppm2 3.822
OR { 1248} (( resid 71 and name HN )) (( resid 71 and name HB1 ))
! assign { 625} (( resid 72 and name HN )) (( resid 71 and name HB2 )) 3.240 0.972 0.972 peak 625 weight 1.00000E+00 volume 2.19544E+06 ppm1 8.742 ppm2 3.820
OR { 625} (( resid 72 and name HN )) (( resid 71 and name HB1 ))
! assign { 1810} (( resid 72 and name HN )) (( resid 72 and name HB2 )) 3.651 1.095 1.095 peak 1810 weight 1.00000E+00 volume 1.07370E+06 ppm1 8.743 ppm2 3.321
OR { 1810} (( resid 72 and name HN )) (( resid 72 and name HB1 ))
! assign { 1115} (( resid 73 and name HN )) (( resid 72 and name HB2 )) 3.037 0.911 0.911 peak 1115 weight 1.00000E+00 volume 3.24114E+06 ppm1 8.751 ppm2 3.338
OR { 1115} (( resid 73 and name HN )) (( resid 72 and name HB1 ))
assign { 1239} ( resid 44 and name HN ) (( resid 76 and name HG2#)) 3.297 0.989 1.489 peak_z 1239 weight 1.00000E+00 volume 1.97913E+06 ppm1 8.932 ppm2 0.814
OR { 1239} ( resid 44 and name HN ) (( resid 76 and name HG1#))
assign { 1154} ( resid 76 and name HN ) (( resid 76 and name HG1#)) 3.128 0.938 0.938 peak 1154 weight 1.00000E+00 volume 2.71207E+06 ppm1 9.204 ppm2 0.776
OR { 1154} ( resid 76 and name HN ) (( resid 76 and name HG2#))
! assign { 1836} (( resid 77 and name HN )) ( resid 76 and name HG1#) 2.951 0.885 0.885 peak 1836 weight 1.00000E+00 volume 3.85086E+06 ppm1 9.073 ppm2 0.773
OR { 1836} (( resid 77 and name HN )) ( resid 76 and name HG2#)
assign { 1853} (( resid 79 and name HN )) (( resid 79 and name HB2 )) 2.877 0.863 0.863 peak 1853 weight 1.00000E+00 volume 4.47828E+06 ppm1 8.700 ppm2 2.642
OR { 1853} (( resid 79 and name HN )) (( resid 79 and name HB1 ))
assign { 1295} (( resid 80 and name HN )) (( resid 79 and name HB2 )) 3.168 0.950 0.950 peak 1295 weight 1.00000E+00 volume 1.48885E+05 ppm1 9.186 ppm2 2.636
OR { 1295} (( resid 80 and name HN )) (( resid 79 and name HB1 ))
assign { 1217} (( resid 40 and name HN )) (( resid 81 and name HB1 )) 3.908 1.172 1.672 peak_z 1217 weight 1.00000E+00 volume 7.13196E+05 ppm1 7.695 ppm2 3.052
OR { 1217} (( resid 40 and name HN )) (( resid 81 and name HB2 ))
assign { 498} (( resid 81 and name HN )) (( resid 81 and name HD21)) 3.745 1.124 1.124 peak 498 weight 1.00000E+00 volume 9.20847E+05 ppm1 9.068 ppm2 7.105
OR { 498} (( resid 81 and name HN )) (( resid 81 and name HD22))
assign { 2011} (( resid 81 and name HN )) (( resid 81 and name HB1 )) 3.265 0.979 0.979 peak 2011 weight 1.00000E+00 volume 2.09911E+06 ppm1 9.065 ppm2 3.075
assign { 2012} (( resid 81 and name HN )) (( resid 81 and name HB2 )) 3.170 0.951 0.951 peak 2012 weight 1.00000E+00 volume 2.50379E+06 ppm1 9.069 ppm2 2.856
assign { 2016} (( resid 81 and name HN )) ( resid 88 and name HG1#) 3.339 1.002 1.002 peak 2016 weight 1.00000E+00 volume 1.30404E+05 ppm1 9.071 ppm2 0.723
OR { 2016} (( resid 81 and name HN )) ( resid 88 and name HG2#)
assign { 2022} (( resid 82 and name HN )) (( resid 39 and name HA2 )) 3.623 1.087 1.087 peak 2022 weight 1.00000E+00 volume 5.45287E+04 ppm1 9.284 ppm2 3.533
OR { 2022} (( resid 82 and name HN )) (( resid 39 and name HA1 ))
assign { 666} (( resid 82 and name HN )) (( resid 40 and name HB2 )) 4.170 1.251 1.251 peak 666 weight 1.00000E+00 volume 4.83154E+05 ppm1 9.285 ppm2 2.617
OR { 666} (( resid 82 and name HN )) (( resid 40 and name HB1 ))
assign { 665} (( resid 82 and name HN )) (( resid 81 and name HB2 )) 3.710 1.113 1.113 peak 665 weight 1.00000E+00 volume 9.74856E+05 ppm1 9.285 ppm2 2.847
OR { 665} (( resid 82 and name HN )) (( resid 81 and name HB1 ))
!assign { 2020} (( resid 82 and name HN )) (( resid 86 and name HA1 )) 3.777 1.133 1.433 peak_x 2020 weight 1.00000E+00 volume 4.71934E+04 ppm1 9.283 ppm2 4.232
!OR { 2020} (( resid 82 and name HN )) (( resid 86 and name HA2 ))
assign { 1308} (( resid 83 and name HN )) (( resid 82 and name HB2 )) 3.354 1.006 1.006 peak 1308 weight 1.00000E+00 volume 1.03453E+05 ppm1 8.799 ppm2 3.049
OR { 1308} (( resid 83 and name HN )) (( resid 82 and name HB1 ))
assign { 2032} (( resid 83 and name HN )) (( resid 83 and name HB2 )) 3.499 1.050 1.050 peak 2032 weight 1.00000E+00 volume 8.31438E+04 ppm1 8.806 ppm2 2.836
OR { 2032} (( resid 83 and name HN )) (( resid 83 and name HB1 ))
assign { 1334} (( resid 85 and name HN )) (( resid 83 and name HB2 )) 3.940 1.182 1.182 peak 1334 weight 1.00000E+00 volume 6.69107E+04 ppm1 8.361 ppm2 2.843
OR { 1334} (( resid 85 and name HN )) (( resid 83 and name HB1 ))
assign { 1329} (( resid 85 and name HN )) (( resid 85 and name HA2 )) 2.763 0.829 0.829 peak 1329 weight 1.00000E+00 volume 4.84796E+05 ppm1 8.363 ppm2 4.433
OR { 1329} (( resid 85 and name HN )) (( resid 85 and name HA1 ))
assign { 1343} (( resid 86 and name HN )) (( resid 84 and name HB1 )) 3.227 0.968 0.968 peak 1343 weight 1.00000E+00 volume 2.25152E+06 ppm1 7.979 ppm2 3.760
OR { 1343} (( resid 86 and name HN )) (( resid 84 and name HB2 ))
assign { 1340} (( resid 86 and name HN )) (( resid 85 and name HA2 )) 3.317 0.995 0.995 peak 1340 weight 1.00000E+00 volume 1.90833E+06 ppm1 7.982 ppm2 4.418
OR { 1340} (( resid 86 and name HN )) (( resid 85 and name HA1 ))
assign { 574} (( resid 88 and name HN )) (( resid 30 and name HG )) 4.009 1.203 1.203 peak 574 weight 1.00000E+00 volume 6.12233E+05 ppm1 9.001 ppm2 1.770
OR { 574} (( resid 88 and name HN )) (( resid 30 and name HB2 ))
OR { 574} (( resid 88 and name HN )) (( resid 30 and name HB1 ))
assign { 2058} (( resid 88 and name HN )) (( resid 30 and name HB2 )) 3.714 1.114 1.114 peak 2058 weight 1.00000E+00 volume 5.27479E+04 ppm1 9.012 ppm2 1.789
OR { 2058} (( resid 88 and name HN )) (( resid 30 and name HB1 ))
assign { 570} (( resid 88 and name HN )) (( resid 81 and name HB2 )) 3.699 1.110 1.410 peak_x 570 weight 1.00000E+00 volume 9.92078E+05 ppm1 9.001 ppm2 2.829
OR { 570} (( resid 88 and name HN )) (( resid 81 and name HB1 ))
assign { 578} (( resid 88 and name HN )) ( resid 88 and name HG1#) 3.427 1.028 1.028 peak 578 weight 1.00000E+00 volume 1.56927E+06 ppm1 9.001 ppm2 0.738
OR { 578} (( resid 88 and name HN )) ( resid 88 and name HG2#)
!assign { 2072} ( resid 90 and name HN ) ( ( resid 88 and name HG2#) ) 3.243 0.973 0.973 peak_y 2072 weight 1.00000E+00 volume 1.35464E+05 ppm1 9.124 ppm2 0.740
!OR { 2072} ( resid 90 and name HN ) ( ( resid 88 and name HG1#) )
assign { 1850} (( resid 89 and name HN )) ( resid 88 and name HG1#) 2.994 0.898 0.898 peak 1850 weight 1.00000E+00 volume 2.36023E+05 ppm1 9.318 ppm2 0.716
OR { 1850} (( resid 89 and name HN )) ( resid 88 and name HG2#)
assign { 2015} ( resid 81 and name HN ) (( resid 90 and name HG2#)) 3.845 1.153 1.153 peak 2015 weight 1.00000E+00 volume 3.45679E+04 ppm1 9.069 ppm2 0.916
OR { 2015} ( resid 81 and name HN ) (( resid 90 and name HG1#))
assign { 1141} (( resid 75 and name HN )) (( resid 92 and name HB1 )) 3.165 0.950 0.950 peak 1141 weight 1.00000E+00 volume 2.52657E+06 ppm1 8.503 ppm2 1.177
OR { 1141} (( resid 75 and name HN )) (( resid 92 and name HB2 ))
assign { 1698} (( resid 26 and name HN )) (( resid 92 and name HB1 )) 3.224 0.967 0.967 peak 1698 weight 1.00000E+00 volume 1.75082E+05 ppm1 9.364 ppm2 1.138
OR { 1698} (( resid 26 and name HN )) (( resid 92 and name HB2 ))
assign { 1142} ( resid 75 and name HN ) (( resid 92 and name HD1#)) 3.661 1.098 1.098 peak 1142 weight 1.00000E+00 volume 1.05535E+06 ppm1 8.503 ppm2 0.726
OR { 1142} ( resid 75 and name HN ) (( resid 92 and name HD2#))
assign { 2080} (( resid 92 and name HN )) (( resid 92 and name HB1 )) 3.238 0.971 0.971 peak 2080 weight 1.00000E+00 volume 2.20382E+06 ppm1 9.267 ppm2 1.119
OR { 2080} (( resid 92 and name HN )) (( resid 92 and name HB2 ))
!assign { 1354} (( resid 94 and name HN )) (( resid 92 and name HB1 )) 3.738 1.121 1.421 peak_x 1354 weight 1.00000E+00 volume 9.31751E+05 ppm1 8.415 ppm2 1.142
!OR { 1354} (( resid 94 and name HN )) (( resid 92 and name HB2 ))
! assign { 1114} (( resid 93 and name HN )) (( resid 92 and name HB2 )) 3.880 1.164 1.164 peak 1114 weight 1.00000E+00 volume 7.72010E+04 ppm1 8.442 ppm2 0.219
OR { 1114} (( resid 93 and name HN )) (( resid 92 and name HB1 ))
! assign { 1108} (( resid 93 and name HN )) (( resid 93 and name HB2 )) 2.834 0.850 0.850 peak 1108 weight 1.00000E+00 volume 4.29201E+05 ppm1 8.440 ppm2 4.013
OR { 1108} (( resid 93 and name HN )) (( resid 93 and name HB1 ))
assign { 1355} (( resid 94 and name HN )) (( resid 25 and name HG2 )) 1.8 0.0 3.2 peak 1355 weight 1.00000E+00 volume 5.08397E+04 ppm1 8.421 ppm2 2.323
OR { 1355} (( resid 94 and name HN )) (( resid 25 and name HG1 ))
! assign { 2183} (( resid 94 and name HN )) ( resid 95 and name HG1#) 4.308 1.292 1.292 peak 2183 weight 1.00000E+00 volume 3.59279E+04 ppm1 8.424 ppm2 0.564
OR { 2183} (( resid 94 and name HN )) ( resid 95 and name HG2#)
! assign { 1361} (( resid 95 and name HN )) ( resid 95 and name HG1#) 2.678 0.803 0.803 peak 1361 weight 1.00000E+00 volume 6.88730E+06 ppm1 7.618 ppm2 0.558
OR { 1361} (( resid 95 and name HN )) ( resid 95 and name HG2#)
! assign { 2184} (( resid 95 and name HN )) (( resid 97 and name HG12)) 4.167 1.250 1.250 peak 2184 weight 1.00000E+00 volume 2.54803E+04 ppm1 7.612 ppm2 0.969
OR { 2184} (( resid 95 and name HN )) (( resid 97 and name HG22))
assign { 1373} (( resid 97 and name HN )) (( resid 97 and name HG12)) 3.235 0.970 0.970 peak 1373 weight 1.00000E+00 volume 2.21848E+06 ppm1 6.444 ppm2 0.991
OR { 1373} (( resid 97 and name HN )) (( resid 97 and name HG22))
assign { 2195} (( resid 98 and name HN )) (( resid 98 and name HB2 )) 3.120 0.936 0.936 peak 2195 weight 1.00000E+00 volume 2.75740E+06 ppm1 8.216 ppm2 2.862
OR { 2195} (( resid 98 and name HN )) (( resid 98 and name HB1))
assign { 2194} (( resid 99 and name HN )) (( resid 98 and name HB2 )) 3.162 0.948 0.948 peak 2194 weight 1.00000E+00 volume 1.85980E+05 ppm1 8.214 ppm2 2.800
OR { 2194} (( resid 99 and name HN )) (( resid 98 and name HB1 ))
assign { 1379} (( resid 100 and name HN )) (( resid 99 and name HB2 )) 3.309 0.993 0.993 peak 1379 weight 1.00000E+00 volume 1.93600E+06 ppm1 8.207 ppm2 2.641
OR { 1379} (( resid 100 and name HN )) (( resid 99 and name HB1 ))
assign { 1378} (( resid 101 and name HN )) (( resid 102 and name HB2 )) 3.019 0.906 0.906 peak 1378 weight 1.00000E+00 volume 3.35708E+06 ppm1 8.210 ppm2 2.803
OR { 1378} (( resid 101 and name HN )) (( resid 102 and name HB1 ))
assign { 2211} (( resid 102 and name HN )) (( resid 102 and name HB2 )) 2.800 0.840 0.840 peak 2211 weight 1.00000E+00 volume 1.91897E+05 ppm1 8.353 ppm2 2.807
OR { 2211} (( resid 102 and name HN )) (( resid 102 and name HB1 ))
assign { 2210} (( resid 102 and name HN )) (( resid 103 and name HD2 )) 3.437 1.531 1.031 peak 2210 weight 1.00000E+00 volume 1.54230E+06 ppm1 8.349 ppm2 3.862
OR { 2210} (( resid 102 and name HN )) (( resid 103 and name HD1 ))
assign { 849} (( resid 104 and name HN )) (( resid 103 and name HB2 )) 2.555 0.766 0.766 peak 849 weight 1.00000E+00 volume 9.14398E+06 ppm1 8.340 ppm2 1.891
OR { 849} (( resid 104 and name HN )) (( resid 103 and name HB1 ))
OR { 849} (( resid 104 and name HN )) (( resid 103 and name HG2 ))
OR { 849} (( resid 104 and name HN )) (( resid 103 and name HG1 ))
assign { 2220} (( resid 104 and name HN )) (( resid 103 and name HD2 )) 3.304 0.991 0.991 peak 2220 weight 1.00000E+00 volume 1.76912E+05 ppm1 8.339 ppm2 3.860
OR { 2220} (( resid 104 and name HN )) (( resid 103 and name HD1 ))
assign { 2215} (( resid 104 and name HN )) (( resid 104 and name HG2 )) 2.758 0.827 0.827 peak 2215 weight 1.00000E+00 volume 5.77651E+06 ppm1 8.343 ppm2 2.196
OR { 2215} (( resid 104 and name HN )) (( resid 104 and name HG1 ))
assign { 2284} (( resid 104 and name HN )) (( resid 104 and name HE21)) 4.055 1.216 1.216 peak 2284 weight 1.00000E+00 volume 3.95161E+04 ppm1 8.342 ppm2 6.969
OR { 2284} (( resid 104 and name HN )) (( resid 104 and name HE22))
assign { 1386} (( resid 105 and name HN )) (( resid 104 and name HE21)) 3.130 0.939 0.939 peak 1386 weight 1.00000E+00 volume 2.70218E+06 ppm1 7.874 ppm2 6.953
OR { 1386} (( resid 105 and name HN )) (( resid 104 and name HE22))
assign { 1393} (( resid 105 and name HN )) (( resid 104 and name HB2 )) 2.710 0.813 0.813 peak 1393 weight 1.00000E+00 volume 6.41135E+06 ppm1 7.880 ppm2 1.876
OR { 1393} (( resid 105 and name HN )) (( resid 104 and name HB1 ))
assign { 1392} (( resid 105 and name HN )) (( resid 105 and name HB2 )) 2.815 0.845 0.845 peak 1392 weight 1.00000E+00 volume 5.10675E+06 ppm1 7.877 ppm2 2.825
OR { 1392} (( resid 105 and name HN )) (( resid 105 and name HB1 ))
assign { 1403} (( resid 106 and name HN )) (( resid 107 and name HB2 )) 4.901 1.470 1.470 peak 1403 weight 1.00000E+00 volume 1.83407E+05 ppm1 8.028 ppm2 3.859
OR { 1403} (( resid 106 and name HN )) (( resid 107 and name HB1 ))
assign { 1405} (( resid 107 and name HN )) (( resid 106 and name HD21)) 4.859 1.458 1.458 peak 1405 weight 1.00000E+00 volume 1.93202E+05 ppm1 8.082 ppm2 6.954
OR { 1405} (( resid 107 and name HN )) (( resid 106 and name HD22))
assign { 1410} (( resid 107 and name HN )) ( resid 108 and name HG1#) 4.264 1.279 1.279 peak 1410 weight 1.00000E+00 volume 4.22983E+05 ppm1 8.080 ppm2 0.898
OR { 1410} (( resid 107 and name HN )) ( resid 108 and name HG2#)
assign { 480} (( resid 108 and name HN )) (( resid 106 and name HB2 )) 3.909 1.173 1.173 peak 480 weight 1.00000E+00 volume 7.12009E+05 ppm1 7.885 ppm2 2.833
OR { 480} (( resid 108 and name HN )) (( resid 106 and name HB1 ))
assign { 2231} (( resid 108 and name HN )) (( resid 107 and name HB2 )) 3.069 0.921 0.921 peak 2231 weight 1.00000E+00 volume 1.40007E+05 ppm1 7.885 ppm2 3.872
OR { 2231} (( resid 108 and name HN )) (( resid 107 and name HB1 ))
assign { 1412} (( resid 108 and name HN )) ( resid 108 and name HG1#) 2.611 0.783 0.783 peak 1412 weight 1.00000E+00 volume 3.85521E+05 ppm1 7.884 ppm2 0.901
OR { 1412} (( resid 108 and name HN )) ( resid 108 and name HG2#)
assign { 2240} (( resid 109 and name HN )) ( resid 108 and name HG1#) 2.754 0.826 0.826 peak 2240 weight 1.00000E+00 volume 5.82346E+06 ppm1 8.271 ppm2 0.892
OR { 2240} (( resid 109 and name HN )) ( resid 108 and name HG2#)
assign { 2238} (( resid 109 and name HN )) (( resid 109 and name HB2 )) 2.825 0.847 0.847 peak 2238 weight 1.00000E+00 volume 3.04646E+05 ppm1 8.271 ppm2 3.786
OR { 2238} (( resid 109 and name HN )) (( resid 109 and name HB1 ))
assign { 2244} (( resid 110 and name HN )) ( resid 108 and name HG1#) 3.914 1.174 1.174 peak 2244 weight 1.00000E+00 volume 7.06389E+05 ppm1 8.554 ppm2 0.900
OR { 2244} (( resid 110 and name HN )) ( resid 108 and name HG2#)
assign { 2252} (( resid 112 and name HN )) (( resid 14 and name HG2# )) 4.107 1.232 1.232 peak 2252 weight 1.00000E+00 volume 3.08861E+04 ppm1 7.401 ppm2 1.213
OR { 2252} (( resid 112 and name HN )) (( resid 14 and name HG1# ))
assign { 217} (( resid 112 and name HN )) (( resid 111 and name HG2 )) 4.130 1.239 1.239 peak 217 weight 1.00000E+00 volume 5.11849E+05 ppm1 7.399 ppm2 2.238
OR { 217} (( resid 112 and name HN )) (( resid 111 and name HG1 ))
assign { 116} (( resid 113 and name HN )) (( resid 12 and name HE21)) 3.996 1.199 1.199 peak 116 weight 1.00000E+00 volume 6.24328E+05 ppm1 8.589 ppm2 6.857
OR { 116} (( resid 113 and name HN )) (( resid 12 and name HE22))
assign { 120} (( resid 113 and name HN )) (( resid 113 and name HB2 )) 3.785 1.135 1.135 peak 120 weight 1.00000E+00 volume 4.79398E+05 ppm1 8.585 ppm2 1.938
assign { 1444} (( resid 113 and name HG1 )) (( resid 115 and name HN )) 3.956 1.187 1.187 peak 1444 weight 1.00000E+00 volume 6.62834E+05 ppm1 9.176 ppm2 2.364
OR { 1444} (( resid 113 and name HG2 )) (( resid 115 and name HN ))
assign { 1509} ( resid 9 and name HN ) ( resid 116 and name HB2 ) 4.583 1.375 1.375 peak 1509 weight 1.00000E+00 volume 2.74434E+05 ppm1 9.114 ppm2 3.062
OR { 1509} ( resid 9 and name HN ) ( resid 116 and name HB1 )
assign { 1448} (( resid 116 and name HN )) (( resid 116 and name HB2 )) 3.383 1.015 1.015 peak 1448 weight 1.00000E+00 volume 1.69489E+06 ppm1 8.263 ppm2 3.094
OR { 1448} (( resid 116 and name HN )) (( resid 116 and name HB1 ))
!assign { 983} (( resid 117 and name HN )) (( resid 51 and name HB2 )) 3.416 1.025 1.825 peak_zx 983 weight 1.00000E+00 volume 1.60032E+06 ppm1 7.952 ppm2 3.108
!OR { 983} (( resid 117 and name HN )) (( resid 51 and name HB1 ))
assign { 1745} (( resid 117 and name HN )) ( resid 118 and name HG2#) 4.486 1.346 1.846 peak 1745 weight 1.00000E+00 volume 4.12339E+04 ppm1 7.948 ppm2 0.409
OR { 1745} (( resid 117 and name HN )) ( resid 118 and name HG1#)
assign { 1760} (( resid 119 and name HN )) ( resid 47 and name HG1#) 3.694 1.108 1.108 peak 1760 weight 1.00000E+00 volume 9.77723E+04 ppm1 8.728 ppm2 0.512
OR { 1760} (( resid 119 and name HN )) ( resid 47 and name HG2#)
assign { 2234} (( resid 118 and name HN )) ( resid 118 and name HG2#) 3.448 1.035 1.035 peak 2234 weight 1.00000E+00 volume 1.51145E+06 ppm1 8.585 ppm2 0.407
OR { 2234} (( resid 118 and name HN )) ( resid 118 and name HG1#)
assign { 1756} (( resid 119 and name HN )) (( resid 48 and name HG1 )) 3.950 1.185 1.185 peak 1756 weight 1.00000E+00 volume 6.69242E+05 ppm1 8.736 ppm2 1.279
OR { 1756} (( resid 119 and name HN )) (( resid 48 and name HG2 ))
!assign { 1083} ( resid 48 and name HN ) (( resid 120 and name HG2#)) 3.042 0.913 1.613 peak_zx 1083 weight 1.00000E+00 volume 3.20834E+06 ppm1 9.219 ppm2 0.909
!OR { 1083} ( resid 48 and name HN ) (( resid 120 and name HG1#))
assign { 1729} ( resid 120 and name HN ) ( ( resid 120 and name HG1#)) 2.693 0.808 0.808 peak 1729 weight 1.00000E+00 volume 7.25227E+05 ppm1 9.340 ppm2 0.917
OR { 1729} ( resid 120 and name HN ) ( ( resid 120 and name HG2#))
assign { 969} (( resid 121 and name HN )) ( resid 47 and name HG1#) 3.802 1.141 1.141 peak 969 weight 1.00000E+00 volume 8.41672E+05 ppm1 8.537 ppm2 0.532
OR { 969} (( resid 121 and name HN )) ( resid 47 and name HG2#)
assign { 967} (( resid 121 and name HN )) ( resid 120 and name HG1#) 2.885 0.866 0.866 peak 967 weight 1.00000E+00 volume 2.12232E+05 ppm1 8.537 ppm2 0.912
OR { 967} (( resid 121 and name HN )) ( resid 120 and name HG2#)
assign { 968} (( resid 121 and name HN )) ( resid 121 and name HG1#) 3.085 0.925 0.925 peak 968 weight 1.00000E+00 volume 2.95034E+06 ppm1 8.537 ppm2 0.760
OR { 968} (( resid 121 and name HN )) ( resid 121 and name HG2#)
assign { 1000} (( resid 122 and name HN )) (( resid 122 and name HA2 )) 3.109 0.933 0.933 peak 1000 weight 1.00000E+00 volume 2.71018E+04 ppm1 8.098 ppm2 4.067
OR { 1000} (( resid 122 and name HN )) (( resid 122 and name HA1))
assign { 992} (( resid 123 and name HN )) (( resid 122 and name HA2 )) 2.502 0.751 0.751 peak 992 weight 1.00000E+00 volume 1.03583E+07 ppm1 8.270 ppm2 4.062
OR { 992} (( resid 123 and name HN )) (( resid 122 and name HA1 ))
!!!!
!! 13C
!!!!!
assign { 2219} (( resid 3 and name HB2 )) (( resid 3 and name HA )) 3.580 1.774 1.074 peak 2219 weight 1.00000E+00 volume 1.18593E+05 ppm1 3.128 ppm2 4.561
OR { 2219} (( resid 3 and name HB1 )) (( resid 3 and name HA ))
assign { 2184} ( resid 7 and name HD1#) (( resid 6 and name HA )) 4.892 1.467 0.108 peak 2184 weight 1.00000E+00 volume 4.88028E+04 ppm1 0.597 ppm2 4.668
OR { 2184} ( resid 7 and name HD2#) (( resid 6 and name HA ))
assign { 1745} ( resid 7 and name HD1#) (( resid 7 and name HB2 )) 3.706 1.112 1.112 peak 1745 weight 1.00000E+00 volume 3.06875E+04 ppm1 1.506 ppm2 0.604
OR { 1745} ( resid 7 and name HD2#) (( resid 7 and name HB2 ))
assign { 2185} ( resid 7 and name HD1#) (( resid 7 and name HA )) 3.462 1.038 1.038 peak 2185 weight 1.00000E+00 volume 3.23301E+05 ppm1 0.597 ppm2 5.144
OR { 2185} ( resid 7 and name HD2#) (( resid 7 and name HA ))
assign { 1746} (( resid 7 and name HB2 )) (( resid 7 and name HA )) 4.117 2.035 0.883 peak 1746 weight 1.00000E+00 volume 2.09633E+04 ppm1 1.511 ppm2 5.146
OR { 1746} (( resid 7 and name HB1 )) (( resid 7 and name HA ))
assign { 1703} ( resid 7 and name HD1#) ( resid 33 and name HB# ) 1.8 0.0 6.2 peak 1703 weight 1.00000E+00 volume 4.72677E+06 ppm1 -0.017 ppm2 0.610
OR { 1703} ( resid 7 and name HD2#) ( resid 33 and name HB# )
!assign { 2183} ( resid 7 and name HD1#) (( resid 34 and name HB )) 4.745 1.424 1.255 peak_zz 2183 weight 1.00000E+00 volume 6.45444E+04 ppm1 0.600 ppm2 3.741
!OR { 2183} ( resid 7 and name HD2#) (( resid 34 and name HB ))
!lower bound increased by 1A ARK
assign { 2104} (( resid 9 and name HA )) ( resid 9 and name HG1#) 4.039 2.212 0.961 peak 2104 weight 1.00000E+00 volume 1.06266E+05 ppm1 4.316 ppm2 2.255
OR { 2104} (( resid 9 and name HA )) ( resid 9 and name HG2#)
assign { 2414} ( resid 9 and name HG1#) (( resid 9 and name HB )) 3.264 0.979 0.979 peak 2414 weight 1.00000E+00 volume 6.10266E+06 ppm1 2.235 ppm2 2.251
OR { 2414} ( resid 9 and name HG2#) (( resid 9 and name HB ))
!assign { 2039} (( resid 12 and name HG2 )) ( resid 11 and name HG2#) 4.018 1.205 1.782 peak_zz 2039 weight 1.00000E+00 volume 1.58697E+05 ppm1 2.537 ppm2 1.176
OR { 2039} (( resid 12 and name HG1 )) ( resid 11 and name HG2#)
!assign { 2067} (( resid 12 and name HG2 )) (( resid 11 and name HA )) 1.800 0.000 3.200 peak 2067 weight 1.00000E+00 volume 5.51807E+04 ppm1 2.543 ppm2 4.668
OR { 2067} (( resid 12 and name HG1 )) (( resid 11 and name HA ))
!assign { 2068} (( resid 12 and name HB2 )) (( resid 11 and name HA )) 1.800 0.000 3.200 peak 2068 weight 1.00000E+00 volume 1.88855E+04 ppm1 2.117 ppm2 4.664
OR { 2068} (( resid 12 and name HB1 )) (( resid 11 and name HA ))
assign { 2045} (( resid 12 and name HG2 )) (( resid 12 and name HA )) 3.770 1.131 1.131 peak 2045 weight 1.00000E+00 volume 8.91219E+05 ppm1 4.312 ppm2 2.539
OR { 2045} (( resid 12 and name HG1 )) (( resid 12 and name HA ))
assign { 2046} (( resid 12 and name HB2 )) (( resid 12 and name HA )) 3.739 1.622 1.122 peak 2046 weight 1.00000E+00 volume 1.74152E+05 ppm1 4.310 ppm2 2.104
OR { 2046} (( resid 12 and name HB1 )) (( resid 12 and name HA ))
assign { 2549} (( resid 13 and name HA )) (( resid 13 and name HG2 )) 1.800 0.000 3.200 peak 2549 weight 1.00000E+00 volume 2.56448E+04 ppm1 4.985 ppm2 1.886
OR { 2549} (( resid 13 and name HA )) (( resid 13 and name HG1 ))
assign { 2550} (( resid 13 and name HA )) (( resid 13 and name HB2 )) 4.094 2.128 0.906 peak 2550 weight 1.00000E+00 volume 1.56686E+06 ppm1 4.983 ppm2 2.077
OR (( resid 13 and name HA )) (( resid 13 and name HB1 ))
assign { 2496} (( resid 13 and name HD1 )) (( resid 112 and name HB )) 1.800 0.000 3.200 peak 2496 weight 1.00000E+00 volume 1.84659E+04 ppm1 2.105 ppm2 3.593
OR { 2496} (( resid 13 and name HD2 )) (( resid 112 and name HB ))
!assign { 2256} (( resid 14 and name HB )) (( resid 13 and name HD2 )) 3.580 1.074 1.374 peak_x 2256 weight 1.00000E+00 volume 2.08418E+05 ppm1 4.095 ppm2 3.733
!OR { 2256} (( resid 14 and name HB )) (( resid 13 and name HD1 ))
!assign { 2027} ( resid 15 and name HG2#) (( resid 14 and name HA )) 3.884 1.165 1.116 peak 2027 weight 1.00000E+00 volume 1.55913E+05 ppm1 4.659 ppm2 1.097
!OR { 2027} ( resid 15 and name HG1#) (( resid 14 and name HA ))
assign { 2558} ( resid 15 and name HG1#) (( resid 15 and name HA )) 5.000 3.200 0.000 peak 2558 weight 1.00000E+00 volume 4.55125E+05 ppm1 4.829 ppm2 1.083
!OR { 2558} ( resid 15 and name HG1#) (( resid 15 and name HA ))
assign { 2000} ( resid 15 and name HG2#) (( resid 16 and name HA )) 3.847 1.154 1.153 peak 2000 weight 1.00000E+00 volume 2.18163E+04 ppm1 4.740 ppm2 1.051
!OR { 2000} ( resid 15 and name HG2#) (( resid 16 and name HA ))
assign { 2001} ( resid 15 and name HG2#) (( resid 16 and name HB )) 3.684 1.105 1.105 peak 2001 weight 1.00000E+00 volume -3.92530E+04 ppm1 4.008 ppm2 1.060
!OR { 2001} ( resid 15 and name HG2#) (( resid 16 and name HB ))
assign { 1811} ( resid 15 and name HG2#) (( resid 26 and name HB2 )) 1.800 0.000 4.700 peak 1811 weight 1.00000E+00 volume 1.51807E+04 ppm1 3.036 ppm2 1.094
OR { 1811} ( resid 15 and name HG2#) (( resid 26 and name HB1 ))
OR { 1811} ( resid 15 and name HG1#) (( resid 26 and name HB2 ))
OR { 1811} ( resid 15 and name HG1#) (( resid 26 and name HB1 ))
!assign { 2261} ( resid 16 and name HG2#) (( resid 17 and name HB1 )) 1.800 0.000 3.300 peak_x 2261 weight 1.00000E+00 volume 1.19413E+04 ppm1 2.620 ppm2 1.131
!OR { 2261} ( resid 16 and name HG2#) (( resid 17 and name HB2 ))
assign { 2561} ( resid 17 and name HE# ) (( resid 17 and name HB2 )) 1.800 0.000 3.200 peak 2561 weight 1.00000E+00 volume 1.18914E+04 ppm1 2.673 ppm2 6.708
OR { 2561} ( resid 17 and name HE# ) (( resid 17 and name HB1 ))
assign { 1964} (( resid 18 and name HB1 )) (( resid 21 and name HB2 )) 1.800 0.000 3.200 peak 1964 weight 1.00000E+00 volume 2.06064E+04 ppm1 2.284 ppm2 1.805
OR { 1964} (( resid 18 and name HB1 )) (( resid 21 and name HB1 ))
OR { 1964} (( resid 18 and name HB2 )) (( resid 21 and name HB2 ))
OR { 1964} (( resid 18 and name HB2 )) (( resid 21 and name HB1 ))
assign { 1965} (( resid 18 and name HB1 )) (( resid 21 and name HD2 )) 1.800 0.000 3.200 peak 1965 weight 1.00000E+00 volume 1.01288E+04 ppm1 2.291 ppm2 1.526
OR { 1965} (( resid 18 and name HB1 )) (( resid 21 and name HD1 ))
OR { 1965} (( resid 18 and name HB2 )) (( resid 21 and name HD2 ))
OR { 1965} (( resid 18 and name HB2 )) (( resid 21 and name HD1 ))
assign { 1966} (( resid 18 and name HB1 )) (( resid 21 and name HG1 )) 4.854 1.456 0.146 peak 1966 weight 1.00000E+00 volume 3.98746E+04 ppm1 2.284 ppm2 1.222
OR { 1966} (( resid 18 and name HB1 )) (( resid 21 and name HG2 ))
OR { 1966} (( resid 18 and name HB2 )) (( resid 21 and name HG1 ))
OR { 1966} (( resid 18 and name HB2 )) (( resid 21 and name HG2 ))
assign { 1927} (( resid 20 and name HA )) ( resid 20 and name HG1#) 3.292 0.988 0.988 peak 1927 weight 1.00000E+00 volume 5.22469E+05 ppm1 3.691 ppm2 0.959
OR { 1927} (( resid 20 and name HA )) ( resid 20 and name HG2#)
assign { 1934} (( resid 20 and name HB )) ( resid 20 and name HG1#) 3.160 0.948 0.948 peak 1934 weight 1.00000E+00 volume 7.41825E+06 ppm1 2.096 ppm2 0.973
assign { 2388} (( resid 20 and name HB )) ( resid 20 and name HG2#) 2.834 0.850 0.850 peak 2388 weight 1.00000E+00 volume 1.42371E+07 ppm1 0.851 ppm2 2.088
!assign { 2385} (( resid 21 and name HG2 )) (( resid 19 and name HA )) 1.800 0.000 3.500 peak_x 2385 weight 1.00000E+00 volume 2.95462E+04 ppm1 3.660 ppm2 1.280
!OR { 2385} (( resid 21 and name HG1 )) (( resid 19 and name HA ))
assign { 1869} (( resid 23 and name HB2 )) (( resid 18 and name HB2 )) 1.800 0.000 3.200 peak 1869 weight 1.00000E+00 volume 3.21838E+04 ppm1 3.805 ppm2 2.862
!assign { 1871} (( resid 23 and name HB1 )) (( resid 18 and name HB2 )) 1.800 0.000 3.500 peak_z 1871 weight 1.00000E+00 volume 2.62197E+04 ppm1 3.522 ppm2 2.877
assign { 1872} (( resid 23 and name HB2 )) (( resid 18 and name HB1 )) 1.800 0.000 3.200 peak 1872 weight 1.00000E+00 volume -1.19264E+02 ppm1 3.800 ppm2 2.299
assign { 1872} (( resid 23 and name HB1 )) (( resid 18 and name HB1 )) 1.800 0.000 3.200 peak 1872 weight 1.00000E+00 volume -1.19264E+02 ppm1 3.800 ppm2 2.299
!assign { 1876} (( resid 23 and name HB2 )) (( resid 21 and name HD2 )) 1.800 0.000 3.200 peak 1876 weight 1.00000E+00 volume 5.47405E+04 ppm1 3.803 ppm2 1.534
!OR { 1876} (( resid 23 and name HB2 )) (( resid 21 and name HD1 ))
!assign { 1878} (( resid 23 and name HB2 )) (( resid 21 and name HG2 )) 4.609 1.383 0.691 peak_x 1878 weight 1.00000E+00 volume 7.70164E+05 ppm1 3.807 ppm2 1.256
!OR { 1878} (( resid 23 and name HB2 )) (( resid 21 and name HG1 ))
assign { 1862} (( resid 23 and name HB2 )) (( resid 23 and name HA )) 3.404 1.021 1.021 peak 1862 weight 1.00000E+00 volume 3.83939E+05 ppm1 3.807 ppm2 4.827
assign { 1863} (( resid 23 and name HB1 )) (( resid 23 and name HA )) 3.480 1.044 1.044 peak 1863 weight 1.00000E+00 volume 3.55788E+05 ppm1 3.529 ppm2 4.828
assign { 1857} (( resid 24 and name HB1 )) (( resid 16 and name HG2# )) 1.800 0.000 4.500 peak_z 1857 weight 1.00000E+00 volume 1.32314E+04 ppm1 2.636 ppm2 1.102
OR { 1857} (( resid 24 and name HB2 )) (( resid 16 and name HG2# ))
assign { 1847} (( resid 24 and name HB1 )) ( resid 17 and name HD# ) 4.961 1.488 0.039 peak 1847 weight 1.00000E+00 volume 4.95170E+05 ppm1 2.651 ppm2 7.079
OR { 1847} (( resid 24 and name HB2 )) ( resid 17 and name HD# )
assign { 2560} ( resid 24 and name HD# ) (( resid 17 and name HB2 )) 4.876 1.463 0.124 peak 2560 weight 1.00000E+00 volume 3.73269E+04 ppm1 2.673 ppm2 6.039
OR { 2560} ( resid 24 and name HD# ) (( resid 17 and name HB1 ))
assign { 1838} (( resid 24 and name HB2 )) (( resid 24 and name HA )) 4.699 2.010 0.301 peak 1838 weight 1.00000E+00 volume 4.83877E+04 ppm1 5.254 ppm2 2.922
assign { 1839} (( resid 24 and name HB1 )) (( resid 24 and name HA )) 4.328 2.099 0.672 peak 1839 weight 1.00000E+00 volume 7.09024E+04 ppm1 5.253 ppm2 2.659
assign { 1992} (( resid 25 and name HG2 )) (( resid 16 and name HB )) 4.406 2.022 0.594 peak 1992 weight 1.00000E+00 volume 1.00900E+06 ppm1 4.013 ppm2 2.273
OR { 1992} (( resid 25 and name HG1 )) (( resid 16 and name HB ))
assign { 1993} (( resid 25 and name HB2 )) (( resid 16 and name HB )) 1.800 0.000 3.200 peak 1993 weight 1.00000E+00 volume 1.31518E+04 ppm1 4.016 ppm2 2.093
assign { 1994} (( resid 25 and name HB1 )) (( resid 16 and name HB )) 1.800 0.000 3.200 peak 1994 weight 1.00000E+00 volume 2.30046E+04 ppm1 4.022 ppm2 1.841
assign { 1815} (( resid 25 and name HA )) (( resid 25 and name HG2 )) 4.284 2.585 0.716 peak 1815 weight 1.00000E+00 volume 7.90206E+04 ppm1 5.582 ppm2 2.266
OR { 1815} (( resid 25 and name HA )) (( resid 25 and name HG1 ))
assign { 1816} (( resid 25 and name HA )) (( resid 25 and name HB2 )) 4.168 2.050 0.832 peak 1816 weight 1.00000E+00 volume 1.00953E+05 ppm1 5.578 ppm2 2.070
assign { 1817} (( resid 25 and name HA )) (( resid 25 and name HB1 )) 4.193 2.058 0.807 peak 1817 weight 1.00000E+00 volume 1.35861E+06 ppm1 5.578 ppm2 1.844
assign { 1827} (( resid 25 and name HG2 )) (( resid 25 and name HB2 )) 4.120 1.236 0.880 peak 1827 weight 1.00000E+00 volume 3.24737E+04 ppm1 2.057 ppm2 2.241
assign { 1828} (( resid 25 and name HG2 )) (( resid 25 and name HB1 )) 4.032 2.210 0.968 peak 1828 weight 1.00000E+00 volume 1.71724E+06 ppm1 1.852 ppm2 2.262
assign { 1806} (( resid 25 and name HB2 )) (( resid 26 and name HA )) 1.800 0.000 3.200 peak 1806 weight 1.00000E+00 volume 2.34493E+05 ppm1 6.000 ppm2 2.051
OR { 1806} (( resid 25 and name HB1 )) (( resid 26 and name HA ))
assign { 1823} (( resid 25 and name HB2 )) (( resid 94 and name HA2 )) 1.8 0.0 3.7 peak_z 1823 weight 1.00000E+00 volume 1.57232E+05 ppm1 2.057 ppm2 4.137
OR { 1823} (( resid 25 and name HB2 )) (( resid 94 and name HA1))
OR { 1823} (( resid 25 and name HB1 )) (( resid 94 and name HA2 ))
OR { 1823} (( resid 25 and name HB1 )) (( resid 94 and name HA1 ))
assign { 1792} (( resid 26 and name HB2 )) (( resid 15 and name HA )) 1.800 0.000 3.200 peak 1792 weight 1.00000E+00 volume 3.37064E+04 ppm1 3.057 ppm2 4.862
OR { 1792} (( resid 26 and name HB1 )) (( resid 15 and name HA ))
assign { 1789} (( resid 26 and name HB2 )) (( resid 26 and name HA )) 4.969 3.100 0.031 peak 1789 weight 1.00000E+00 volume 3.25570E+04 ppm1 5.996 ppm2 3.037
OR { 1789} (( resid 26 and name HB1 )) (( resid 26 and name HA ))
!assign { 246} (( resid 27 and name HA )) ( resid 15 and name HG1#) 1.8 0.0 4.7 peak 246 weight 1.00000E+00 volume 2.82095E+06 ppm1 5.485 ppm2 1.062
!OR { 246} (( resid 27 and name HA )) ( resid 15 and name HG2#)
assign { 248} (( resid 27 and name HB )) ( resid 15 and name HG2#) 1.8 0.0 4.7 peak 248 weight 1.00000E+00 volume 6.09405E+05 ppm1 3.982 ppm2 1.081
OR { 248} (( resid 27 and name HB )) ( resid 15 and name HG1#)
assign { 247} (( resid 27 and name HA )) ( resid 28 and name HG1#) 1.800 0.000 3.200 peak 247 weight 1.00000E+00 volume 2.25660E+04 ppm1 5.483 ppm2 0.847
OR { 247} (( resid 27 and name HA )) ( resid 28 and name HG2#)
assign { 2036} ( resid 28 and name HG2#) (( resid 12 and name HG2 )) 5.000 3.200 0.300 peak_x 2036 weight 1.00000E+00 volume 3.58157E+04 ppm1 2.539 ppm2 1.002
OR { 2036} ( resid 28 and name HG2#) (( resid 12 and name HG1 ))
OR { 2036} ( resid 28 and name HG1#) (( resid 12 and name HG2 ))
OR { 2036} ( resid 28 and name HG1#) (( resid 12 and name HG1 ))
!assign { 2042} ( resid 28 and name HG1#) (( resid 12 and name HB2 )) 5.000 3.200 1.000 peak_zz 2042 weight 1.00000E+00 volume 1.81703E+04 ppm1 2.112 ppm2 0.887
!OR { 2042} ( resid 28 and name HG1#) (( resid 12 and name HB1 ))
!assign { 2274} (( resid 28 and name HA )) (( resid 13 and name HB2 )) 4.597 1.379 0.703 peak_z 2274 weight 1.00000E+00 volume 4.52557E+04 ppm1 4.851 ppm2 2.085
!OR { 2274} (( resid 28 and name HA )) (( resid 13 and name HB1 ))
!assign { 975} ( resid 28 and name HG1#) (( resid 90 and name HA )) 3.942 1.183 1.858 peak_zx 975 weight 1.00000E+00 volume 1.36973E+05 ppm1 4.856 ppm2 0.873
!OR { 975} ( resid 28 and name HG2#) (( resid 90 and name HA ))
!assign { 2518} ( resid 28 and name HG1#) (( resid 91 and name HB )) 3.913 1.174 2.087 peak_zz 2518 weight 1.00000E+00 volume 2.05685E+06 ppm1 3.697 ppm2 0.854
!OR { 2518} ( resid 28 and name HG2#) (( resid 91 and name HB ))
assign { 1726} (( resid 30 and name HA )) (( resid 10 and name HG2 )) 5.000 3.200 0.000 peak 1726 weight 1.00000E+00 volume 3.62617E+05 ppm1 5.246 ppm2 1.351
OR { 1726} (( resid 30 and name HA )) (( resid 30 and name HG))
OR { 1726} (( resid 30 and name HA )) (( resid 30 and name HB2 ))
OR { 1726} (( resid 30 and name HA )) (( resid 30 and name HB1 ))
!assign { 2076} ( resid 30 and name HD1#) (( resid 11 and name HA )) 1.800 0.000 3.700 peak_z 2076 weight 1.00000E+00 volume 4.10196E+05 ppm1 4.641 ppm2 0.893
!OR { 2076} ( resid 30 and name HD2#) (( resid 11 and name HA ))
assign { 2479} ( resid 30 and name HD1#) (( resid 88 and name HB )) 4.923 1.477 0.577 peak_z 2479 weight 1.00000E+00 volume 5.18366E+05 ppm1 1.459 ppm2 0.875
OR { 2479} ( resid 30 and name HD2#) (( resid 88 and name HB ))
assign { 2503} ( resid 30 and name HD1#) (( resid 88 and name HA )) 1.800 0.000 3.500 peak_x 2503 weight 1.00000E+00 volume 1.62256E+04 ppm1 4.544 ppm2 0.854
OR { 2503} ( resid 30 and name HD2#) (( resid 88 and name HA ))
assign { 2505} (( resid 30 and name HB2 )) (( resid 88 and name HA )) 4.823 1.447 0.477 peak_x 2505 weight 1.00000E+00 volume 1.81586E+04 ppm1 4.538 ppm2 1.339
OR { 2505} (( resid 30 and name HB1 )) (( resid 88 and name HA ))
assign { 2288} (( resid 31 and name HB )) (( resid 10 and name HE2 )) 1.800 0.000 3.200 peak 2288 weight 1.00000E+00 volume 1.78757E+04 ppm1 3.867 ppm2 2.877
OR { 2288} (( resid 31 and name HB )) (( resid 10 and name HE1 ))
assign { 2291} (( resid 31 and name HA )) (( resid 10 and name HD2 )) 4.990 3.197 0.310 peak_x 2291 weight 1.00000E+00 volume 2.50761E+04 ppm1 5.413 ppm2 1.442
OR { 2291} (( resid 31 and name HA )) (( resid 10 and name HD1 ))
assign { 2292} (( resid 31 and name HB )) (( resid 10 and name HD2 )) 3.937 1.181 1.063 peak 2292 weight 1.00000E+00 volume 1.98062E+06 ppm1 3.860 ppm2 1.435
OR { 2292} (( resid 31 and name HB )) (( resid 10 and name HD1 ))
assign { 2276} (( resid 31 and name HG2# )) (( resid 31 and name HB )) 3.351 1.005 1.005 peak 2276 weight 1.00000E+00 volume 5.20930E+06 ppm1 3.867 ppm2 1.115
OR { 2276} (( resid 31 and name HG1# )) (( resid 31 and name HB ))
!assign { 2277} (( resid 31 and name HG2# )) (( resid 31 and name HA )) 4.176 2.253 1.124 peak_x 2277 weight 1.00000E+00 volume 9.81989E+04 ppm1 5.416 ppm2 1.101
!OR { 2277} (( resid 31 and name HG1# )) (( resid 31 and name HA ))
assign { 1720} (( resid 31 and name HG2# )) (( resid 32 and name HA2 )) 1.800 0.000 3.200 peak 1720 weight 1.00000E+00 volume 3.23268E+04 ppm1 4.652 ppm2 1.127
OR { 1720} (( resid 31 and name HG1# )) (( resid 32 and name HA2 ))
OR { 1720} (( resid 31 and name HG2# )) (( resid 32 and name HA1 ))
OR { 1720} (( resid 31 and name HG1# )) (( resid 32 and name HA1 ))
assign { 1080} (( resid 31 and name HG2# )) (( resid 87 and name HA )) 4.589 1.977 0.411 peak 1080 weight 1.00000E+00 volume 5.86109E+04 ppm1 5.643 ppm2 1.101
OR { 1080} (( resid 31 and name HG1# )) (( resid 87 and name HA ))
assign { 2419} ( resid 33 and name HB# ) (( resid 7 and name HB1 )) 1.8 0.0 4.7 peak 2419 weight 1.00000E+00 volume 4.87297E+04 ppm1 -0.022 ppm2 1.453
OR { 2419} ( resid 33 and name HB# ) (( resid 7 and name HB2 ))
assign { 1629} (( resid 40 and name HB1 )) (( resid 39 and name HA1 )) 1.800 0.000 3.200 peak 1629 weight 1.00000E+00 volume 2.02858E+04 ppm1 3.680 ppm2 2.588
OR { 1629} (( resid 40 and name HB2 )) (( resid 39 and name HA1 ))
assign { 1630} (( resid 40 and name HB1 )) (( resid 39 and name HA2 )) 1.800 0.000 3.200 peak 1630 weight 1.00000E+00 volume 3.30084E+05 ppm1 3.516 ppm2 2.605
OR { 1630} (( resid 40 and name HB2 )) (( resid 39 and name HA2 ))
assign { 1486} (( resid 46 and name HA )) ( resid 47 and name HG2#) 3.874 1.162 1.126 peak 1486 weight 1.00000E+00 volume 1.32943E+05 ppm1 0.642 ppm2 5.142
OR { 1486} (( resid 46 and name HA )) ( resid 47 and name HG1#)
assign { 1267} (( resid 46 and name HB2 )) (( resid 75 and name HA )) 1.800 0.000 3.200 peak 1267 weight 1.00000E+00 volume 3.91030E+05 ppm1 4.930 ppm2 1.714
OR { 1267} (( resid 46 and name HB1 )) (( resid 75 and name HA ))
assign { 1268} (( resid 46 and name HG2 )) (( resid 75 and name HA )) 4.704 1.411 0.296 peak 1268 weight 1.00000E+00 volume 6.81223E+05 ppm1 4.932 ppm2 2.196
OR { 1268} (( resid 46 and name HG1 )) (( resid 75 and name HA ))
assign { 1269} (( resid 46 and name HB2 )) (( resid 75 and name HB )) 5.000 3.200 0.500 peak_z 1269 weight 1.00000E+00 volume 9.24201E+03 ppm1 3.930 ppm2 1.722
OR { 1269} (( resid 46 and name HB1 )) (( resid 75 and name HB ))
assign { 1270} (( resid 46 and name HG2 )) (( resid 75 and name HB )) 5.000 3.200 0.000 peak 1270 weight 1.00000E+00 volume 9.98188E+03 ppm1 3.930 ppm2 2.203
OR { 1270} (( resid 46 and name HG1 )) (( resid 75 and name HB ))
assign { 2471} ( resid 47 and name HG2#) (( resid 74 and name HA )) 5.000 3.200 0.000 peak 2471 weight 1.00000E+00 volume 4.10231E+05 ppm1 5.082 ppm2 0.665
OR { 2471} ( resid 47 and name HG1#) (( resid 74 and name HA ))
assign { 2483} (( resid 47 and name HB )) (( resid 119 and name HB2 )) 5.000 3.200 0.500 peak_z 2483 weight 1.00000E+00 volume 2.74437E+05 ppm1 3.776 ppm2 1.694
OR { 2483} (( resid 47 and name HB )) (( resid 119 and name HB1 ))
assign { 359} ( resid 47 and name HG1#) (( resid 120 and name HB )) 5.000 3.200 0.000 peak 359 weight 1.00000E+00 volume 2.63707E+04 ppm1 2.162 ppm2 0.487
OR { 359} ( resid 47 and name HG2#) (( resid 120 and name HB ))
assign { 1495} (( resid 47 and name HA )) ( resid 120 and name HG1#) 4.238 1.271 0.762 peak 1495 weight 1.00000E+00 volume 9.30522E+04 ppm1 4.962 ppm2 0.869
OR { 1495} (( resid 47 and name HA )) ( resid 120 and name HG2#)
assign { 1502} (( resid 47 and name HB )) ( resid 120 and name HG1#) 4.213 1.264 0.787 peak 1502 weight 1.00000E+00 volume 1.31957E+06 ppm1 1.726 ppm2 0.878
OR { 1502} (( resid 47 and name HB )) ( resid 120 and name HG2#)
assign { 2547} (( resid 48 and name HB2 )) (( resid 49 and name HA )) 5.000 3.200 0.000 peak 2547 weight 1.00000E+00 volume 2.01409E+04 ppm1 5.055 ppm2 1.438
OR { 2547} (( resid 48 and name HB1 )) (( resid 49 and name HA ))
assign { 1910} (( resid 53 and name HA )) (( resid 53 and name HB2 )) 5.000 3.200 0.000 peak 1910 weight 1.00000E+00 volume 1.63949E+05 ppm1 4.120 ppm2 2.878
OR { 1910} (( resid 53 and name HA )) (( resid 53 and name HB1 ))
assign { 1907} (( resid 53 and name HA )) (( resid 113 and name HB2 )) 3.805 1.142 1.642 peak_z 1907 weight 1.00000E+00 volume 2.43059E+06 ppm1 4.120 ppm2 1.802
OR { 1907} (( resid 53 and name HA )) (( resid 113 and name HB1 ))
assign { 2433} (( resid 54 and name HB1 )) (( resid 54 and name HA )) 3.202 0.961 0.961 peak 2433 weight 1.00000E+00 volume 6.84857E+06 ppm1 1.887 ppm2 4.126
OR { 2433} (( resid 54 and name HB2 )) (( resid 54 and name HA ))
assign { 1414} (( resid 61 and name HG2 )) (( resid 61 and name HA )) 3.421 1.026 1.026 peak 1414 weight 1.00000E+00 volume 3.37111E+06 ppm1 4.206 ppm2 2.314
OR { 1414} (( resid 61 and name HG1 )) (( resid 61 and name HA ))
assign { 2373} (( resid 65 and name HA )) (( resid 65 and name HB2 )) 3.277 0.983 0.983 peak 2373 weight 1.00000E+00 volume 3.66253E+05 ppm1 2.767 ppm2 4.615
OR { 2373} (( resid 65 and name HA )) (( resid 65 and name HB1 ))
assign { 1358} (( resid 68 and name HB )) (( resid 54 and name HB2 )) 1.800 0.000 3.200 peak 1358 weight 1.00000E+00 volume -4.22295E+04 ppm1 4.077 ppm2 1.981
OR { 1358} (( resid 68 and name HB )) (( resid 54 and name HB1 ))
!assign { 2381} (( resid 68 and name HA )) ( resid 55 and name HD1#) 4.172 1.252 1.328 peak_z 2381 weight 1.00000E+00 volume 1.02789E+05 ppm1 4.552 ppm2 0.788
!OR { 2381} (( resid 68 and name HA )) ( resid 55 and name HD2#)
assign { 2383} (( resid 68 and name HB )) ( resid 55 and name HD1#) 1.800 0.000 3.500 peak_x 2383 weight 1.00000E+00 volume 3.13704E+04 ppm1 4.081 ppm2 0.800
OR { 2383} (( resid 68 and name HB )) ( resid 55 and name HD2#)
!assign { 1315} (( resid 72 and name HB2 )) ( resid 72 and name HD# ) 4.762 3.000 0.238 peak 1315 weight 1.00000E+00 volume 3.99135E+04 ppm1 3.294 ppm2 6.876
OR { 1315} (( resid 72 and name HB1 )) ( resid 72 and name HD# )
assign { 2347} (( resid 73 and name HA )) (( resid 48 and name HB1 )) 1.800 0.000 3.700 peak_z 2347 weight 1.00000E+00 volume 1.95689E+04 ppm1 5.501 ppm2 1.489
OR { 2347} (( resid 73 and name HA )) (( resid 48 and name HB2 ))
assign { 2348} (( resid 73 and name HA )) (( resid 48 and name HG2 )) 1.800 0.000 3.200 peak 2348 weight 1.00000E+00 volume 2.56001E+04 ppm1 5.505 ppm2 1.394
OR { 2348} (( resid 73 and name HA )) (( resid 48 and name HG1))
assign { 2475} ( resid 74 and name HB# ) (( resid 46 and name HE21)) 3.702 1.111 1.611 peak_z 2475 weight 1.00000E+00 volume 2.86849E+06 ppm1 1.714 ppm2 6.852
OR { 2475} ( resid 74 and name HB# ) (( resid 46 and name HE22))
assign { 1219} (( resid 78 and name HA )) (( resid 42 and name HG2 )) 3.558 1.067 1.067 peak 1219 weight 1.00000E+00 volume 2.56083E+05 ppm1 4.557 ppm2 1.157
OR { 1219} (( resid 78 and name HA )) (( resid 42 and name HG1 ))
assign { 2507} (( resid 81 and name HB2 )) (( resid 88 and name HA )) 5.000 3.200 0.000 peak 2507 weight 1.00000E+00 volume 3.13258E+05 ppm1 4.538 ppm2 3.014
OR { 2507} (( resid 81 and name HB1 )) (( resid 88 and name HA ))
assign { 2359} (( resid 84 and name HB2 )) (( resid 83 and name HA )) 4.004 1.201 0.996 peak 2359 weight 1.00000E+00 volume 8.95644E+04 ppm1 4.856 ppm2 3.728
OR { 2359} (( resid 84 and name HB1 )) (( resid 83 and name HA ))
!assign { 1156} (( resid 86 and name HA2 )) (( resid 81 and name HB2 )) 5.000 3.200 0.000 peak_y 1156 weight 1.00000E+00 volume 3.55186E+05 ppm1 3.012 ppm2 4.184
!OR { 1156} (( resid 86 and name HA1 )) (( resid 81 and name HB2 ))
!OR { 1156} (( resid 86 and name HA2 )) (( resid 81 and name HB1 ))
!OR { 1156} (( resid 86 and name HA1 )) (( resid 81 and name HB1 ))
!assign { 1169} (( resid 86 and name HA2 )) (( resid 81 and name HA )) 4.412 1.324 1.388 peak_zx 1169 weight 1.00000E+00 volume 7.03682E+04 ppm1 5.434 ppm2 4.190
!OR { 1169} (( resid 86 and name HA1 )) (( resid 81 and name HA ))
assign { 2506} (( resid 88 and name HB )) (( resid 30 and name HB1 )) 4.451 1.335 0.549 peak 2506 weight 1.00000E+00 volume 5.82384E+04 ppm1 1.456 ppm2 1.726
OR { 2506} (( resid 88 and name HB )) (( resid 30 and name HB2 ))
assign { 2293} ( resid 88 and name HG1#) (( resid 31 and name HA )) 1.800 0.000 3.200 peak 2293 weight 1.00000E+00 volume 1.94342E+04 ppm1 5.409 ppm2 0.761
OR { 2293} ( resid 88 and name HG2#) (( resid 31 and name HA ))
assign { 1189} ( resid 88 and name HG2#) (( resid 80 and name HA )) 4.672 1.402 0.328 peak 1189 weight 1.00000E+00 volume 5.08568E+04 ppm1 4.813 ppm2 0.667
OR { 1189} ( resid 88 and name HG1#) (( resid 80 and name HA ))
assign { 1191} ( resid 88 and name HG2#) ( resid 80 and name HB# ) 3.195 0.959 1.259 peak_x 1191 weight 1.00000E+00 volume 5.15080E+05 ppm1 1.373 ppm2 0.657
OR { 1191} ( resid 88 and name HG1#) ( resid 80 and name HB# )
assign { 1133} ( resid 88 and name HG1#) (( resid 82 and name HB2 )) 4.933 3.100 0.567 peak_z 1133 weight 1.00000E+00 volume 3.03879E+04 ppm1 3.008 ppm2 0.733
OR { 1133} ( resid 88 and name HG1#) (( resid 82 and name HB1 ))
assign { 1134} ( resid 88 and name HG2#) (( resid 82 and name HB2 )) 4.922 1.477 0.078 peak 1134 weight 1.00000E+00 volume 5.18835E+05 ppm1 3.004 ppm2 0.665
OR { 1134} ( resid 88 and name HG2#) (( resid 82 and name HB1 ))
assign { 1135} (( resid 88 and name HB )) (( resid 82 and name HB2 )) 1.800 0.000 3.200 peak 1135 weight 1.00000E+00 volume 3.86828E+05 ppm1 3.008 ppm2 1.448
OR { 1135} (( resid 88 and name HB )) (( resid 82 and name HB1 ))
assign { 1081} ( resid 88 and name HG1#) (( resid 87 and name HA )) 1.800 0.000 3.200 peak 1081 weight 1.00000E+00 volume 2.93311E+05 ppm1 5.639 ppm2 0.671
OR { 1081} ( resid 88 and name HG2#) (( resid 87 and name HA ))
assign { 2382} ( resid 88 and name HG1#) (( resid 88 and name HA )) 3.937 1.181 1.063 peak 2382 weight 1.00000E+00 volume 1.51526E+05 ppm1 4.547 ppm2 0.671
OR { 2382} ( resid 88 and name HG2#) (( resid 88 and name HA ))
assign { 1030} (( resid 89 and name HB )) ( resid 30 and name HD1#) 4.719 1.416 0.781 peak_z 1030 weight 1.00000E+00 volume 4.12266E+04 ppm1 3.903 ppm2 0.890
OR { 1030} (( resid 89 and name HB )) ( resid 30 and name HD2#)
assign { 1021} (( resid 89 and name HA )) ( resid 89 and name HG2#) 4.052 1.215 0.948 peak 1021 weight 1.00000E+00 volume 9.45969E+04 ppm1 5.101 ppm2 1.021
OR { 1021} (( resid 89 and name HA )) ( resid 89 and name HG1#)
assign { 2352} ( resid 90 and name HG1#) (( resid 77 and name HB )) 1.8 0.0 4.7 peak_z 2352 weight 1.00000E+00 volume 1.11584E+06 ppm1 4.118 ppm2 0.979
OR { 2352} ( resid 90 and name HG2#) (( resid 77 and name HB ))
assign { 1221} ( resid 90 and name HG1#) (( resid 78 and name HA )) 1.800 0.000 3.200 peak 1221 weight 1.00000E+00 volume 1.45814E+05 ppm1 4.559 ppm2 0.927
OR { 1221} ( resid 90 and name HG2#) (( resid 78 and name HA ))
assign { 1809} ( resid 91 and name HG2#) (( resid 26 and name HA )) 4.720 1.416 0.280 peak 1809 weight 1.00000E+00 volume 6.67835E+05 ppm1 5.998 ppm2 0.865
OR { 1809} ( resid 91 and name HG1#) (( resid 26 and name HA ))
assign { 1810} ( resid 91 and name HG2#) (( resid 26 and name HB2 )) 1.800 0.000 3.200 peak 1810 weight 1.00000E+00 volume 1.86138E+04 ppm1 3.039 ppm2 0.857
OR { 1810} ( resid 91 and name HG1#) (( resid 26 and name HB2 ))
assign { 968} (( resid 91 and name HA )) ( resid 28 and name HG1#) 4.718 1.415 0.282 peak 968 weight 1.00000E+00 volume 2.01665E+04 ppm1 5.111 ppm2 0.855
OR { 968} (( resid 91 and name HA )) ( resid 28 and name HG2#)
assign { 2331} (( resid 91 and name HA )) (( resid 91 and name HG2# )) 4.147 1.244 0.853 peak 2331 weight 1.00000E+00 volume 9.72883E+04 ppm1 5.097 ppm2 0.971
assign { 962} (( resid 91 and name HB )) (( resid 91 and name HG2# )) 3.398 1.020 1.020 peak 962 weight 1.00000E+00 volume 3.58941E+05 ppm1 3.701 ppm2 0.960
assign { 272} (( resid 91 and name HA )) (( resid 92 and name HB2 )) 4.289 1.287 0.711 peak 272 weight 1.00000E+00 volume 7.59564E+04 ppm1 5.124 ppm2 1.087
OR { 272} (( resid 91 and name HA )) (( resid 92 and name HB1 ))
assign { 1807} (( resid 92 and name HB2 )) (( resid 26 and name HA )) 4.754 1.426 0.246 peak 1807 weight 1.00000E+00 volume 6.39660E+05 ppm1 5.996 ppm2 1.102
OR { 1807} (( resid 92 and name HB1 )) (( resid 26 and name HA ))
assign { 2519} (( resid 92 and name HB1 )) ( resid 75 and name HG2#) 1.800 0.000 3.200 peak 2519 weight 1.00000E+00 volume 4.01217E+05 ppm1 0.168 ppm2 1.144
OR { 2519} (( resid 92 and name HB2 )) ( resid 75 and name HG2#)
assign { 900} (( resid 92 and name HA )) ( resid 91 and name HG2#) 4.793 1.438 0.207 peak 900 weight 1.00000E+00 volume 3.31152E+04 ppm1 5.135 ppm2 0.959
!assign { 967} (( resid 92 and name HB2 )) (( resid 91 and name HB )) 3.959 1.188 1.841 peak_zx 967 weight 1.00000E+00 volume 7.98223E+04 ppm1 3.699 ppm2 1.073
!OR { 967} (( resid 92 and name HB1 )) (( resid 91 and name HB ))
assign { 882} (( resid 93 and name HB1 )) (( resid 25 and name HA )) 1.800 0.000 3.200 peak 882 weight 1.00000E+00 volume 1.90428E+04 ppm1 3.946 ppm2 5.579
OR { 882} (( resid 93 and name HB2 )) (( resid 25 and name HA ))
assign { 884} (( resid 93 and name HA )) (( resid 25 and name HG2 )) 1.8 0.0 3.2 peak 884 weight 1.00000E+00 volume 5.70502E+04 ppm1 4.413 ppm2 2.272
OR { 884} (( resid 93 and name HA )) (( resid 25 and name HG1 ))
assign { 886} (( resid 93 and name HA )) (( resid 25 and name HB1 )) 1.800 0.000 3.200 peak 886 weight 1.00000E+00 volume 4.06320E+04 ppm1 4.409 ppm2 1.848
OR { 886} (( resid 93 and name HA )) (( resid 25 and name HB2 ))
assign { 887} (( resid 93 and name HB2 )) (( resid 75 and name HG2# )) 1.8 0.0 4.7 peak 887 weight 1.00000E+00 volume 3.12437E+05 ppm1 3.964 ppm2 1.096
OR { 887} (( resid 93 and name HB1 )) (( resid 75 and name HG2# ))
!assign { 875} (( resid 93 and name HA )) (( resid 93 and name HB2 )) 3.490 1.047 1.047 peak 875 weight 1.00000E+00 volume 2.60459E+05 ppm1 3.959 ppm2 4.416
OR { 875} (( resid 93 and name HA )) (( resid 93 and name HB1 ))
!assign { 853} (( resid 95 and name HB )) (( resid 22 and name HB2 )) 1.8 0.0 3.2 peak 853 weight 1.00000E+00 volume 4.79621E+05 ppm1 1.591 ppm2 3.156
!OR { 853} (( resid 95 and name HB )) (( resid 22 and name HB1 ))
assign { 854} (( resid 95 and name HB )) (( resid 24 and name HB2 )) 1.8 0.0 3.2 peak_x 854 weight 1.00000E+00 volume 5.55686E+05 ppm1 1.588 ppm2 2.891
OR { 854} (( resid 95 and name HB )) (( resid 24 and name HB1 ))
assign { 1855} ( resid 95 and name HG2#) (( resid 24 and name HA )) 1.800 0.000 4.700 peak_x 1855 weight 1.00000E+00 volume 4.25967E+05 ppm1 5.253 ppm2 0.416
OR { 1855} ( resid 95 and name HG1#) (( resid 24 and name HA ))
assign { 1856} ( resid 95 and name HG2#) (( resid 24 and name HB1 )) 1.800 0.000 4.700 peak 1856 weight 1.00000E+00 volume 2.66381E+04 ppm1 2.641 ppm2 0.413
OR { 1855} ( resid 95 and name HG1#) (( resid 24 and name HB1 ))
OR { 1856} ( resid 95 and name HG2#) (( resid 24 and name HB1 ))
OR { 1855} ( resid 95 and name HG1#) (( resid 24 and name HB1 ))
!assign { 1331} (( resid 99 and name HB2 )) (( resid 71 and name HB1 )) 4.866 1.460 0.134 peak 1331 weight 1.00000E+00 volume 5.55878E+05 ppm1 3.825 ppm2 2.760
!OR { 1331} (( resid 99 and name HB2 )) (( resid 71 and name HB2 ))
!OR { 1331} (( resid 99 and name HB1 )) (( resid 71 and name HB1 ))
!OR { 1331} (( resid 99 and name HB1 )) (( resid 71 and name HB2 ))
assign { 767} (( resid 99 and name HA )) (( resid 99 and name HB2 )) 3.793 1.938 1.138 peak 767 weight 1.00000E+00 volume 2.47719E+06 ppm1 4.698 ppm2 2.770
OR { 767} (( resid 99 and name HA )) (( resid 99 and name HB1))
assign { 2450} (( resid 102 and name HB1 )) (( resid 102 and name HA )) 3.729 1.919 1.119 peak 2450 weight 1.00000E+00 volume 2.74663E+06 ppm1 4.871 ppm2 2.738
OR { 2450} (( resid 102 and name HB2 )) (( resid 102 and name HA ))
assign { 688} (( resid 102 and name HA )) (( resid 103 and name HD1 )) 3.592 1.078 1.078 peak 688 weight 1.00000E+00 volume 3.43475E+06 ppm1 4.883 ppm2 3.749
OR { 688} (( resid 102 and name HA )) (( resid 103 and name HD2 ))
assign { 524} (( resid 103 and name HA )) (( resid 102 and name HB2 )) 1.800 0.000 3.200 peak 524 weight 1.00000E+00 volume 1.83673E+04 ppm1 4.334 ppm2 2.763
OR { 524} (( resid 103 and name HA )) (( resid 102 and name HB1 ))
assign { 681} (( resid 103 and name HG1 )) (( resid 102 and name HA )) 4.167 1.250 0.833 peak 681 weight 1.00000E+00 volume 1.00590E+05 ppm1 4.873 ppm2 1.985
OR { 681} (( resid 103 and name HG2 )) (( resid 102 and name HA ))
!assign { 684} (( resid 103 and name HB2 )) (( resid 102 and name HA )) 1.800 0.000 3.500 peak_x 684 weight 1.00000E+00 volume 1.23411E+04 ppm1 4.878 ppm2 2.247
!OR { 684} (( resid 103 and name HB1 )) (( resid 102 and name HA ))
assign { 522} (( resid 103 and name HA )) (( resid 103 and name HG2 )) 3.559 1.068 1.068 peak 522 weight 1.00000E+00 volume 1.96220E+05 ppm1 4.334 ppm2 1.938
OR { 522} (( resid 103 and name HA )) (( resid 103 and name HG1 ))
assign { 523} (( resid 103 and name HA )) (( resid 103 and name HB2 )) 3.660 1.498 1.098 peak 523 weight 1.00000E+00 volume 2.20514E+05 ppm1 4.338 ppm2 2.256
OR { 523} (( resid 103 and name HA )) (( resid 103 and name HB1 ))
assign { 2452} (( resid 103 and name HA )) (( resid 103 and name HD2 )) 4.982 1.495 0.018 peak 2452 weight 1.00000E+00 volume 4.82672E+05 ppm1 4.334 ppm2 3.746
OR { 2452} (( resid 103 and name HA )) (( resid 103 and name HD1 ))
assign { 658} (( resid 105 and name HA )) (( resid 105 and name HB2 )) 3.753 1.126 1.126 peak 658 weight 1.00000E+00 volume 1.78259E+05 ppm1 4.482 ppm2 2.774
OR { 658} (( resid 105 and name HA )) (( resid 105 and name HB1 ))
assign { 501} (( resid 106 and name HA )) (( resid 106 and name HB2 )) 2.896 0.869 0.869 peak 501 weight 1.00000E+00 volume 8.47534E+05 ppm1 4.586 ppm2 2.755
OR { 501} (( resid 106 and name HA )) (( resid 106 and name HB1 ))
assign { 551} (( resid 111 and name HA )) (( resid 111 and name HG2 )) 4.393 2.418 0.607 peak 551 weight 1.00000E+00 volume 8.97730E+04 ppm1 4.950 ppm2 2.194
OR { 551} (( resid 111 and name HA )) (( resid 111 and name HG1 ))
assign { 550} (( resid 111 and name HA )) ( resid 112 and name HG1#) 1.800 0.000 3.200 peak 550 weight 1.00000E+00 volume 2.01264E+04 ppm1 4.945 ppm2 0.957
OR { 550} (( resid 111 and name HA )) ( resid 112 and name HG2#)
assign { 2038} ( resid 112 and name HG1#) (( resid 12 and name HG2 )) 1.800 0.000 3.200 peak 2038 weight 1.00000E+00 volume 4.79534E+04 ppm1 2.537 ppm2 0.922
OR { 2038} ( resid 112 and name HG1#) (( resid 12 and name HG1 ))
assign { 2498} (( resid 112 and name HA )) (( resid 13 and name HG2 )) 3.627 1.088 2.088 peak_zz 2498 weight 1.00000E+00 volume 3.24254E+06 ppm1 4.337 ppm2 1.897
OR { 2498} (( resid 112 and name HA )) (( resid 13 and name HG1 ))
assign { 2025} ( resid 112 and name HG2#) (( resid 14 and name HA )) 4.593 1.378 0.407 peak 2025 weight 1.00000E+00 volume 5.15745E+04 ppm1 4.663 ppm2 0.862
OR { 2025} ( resid 112 and name HG1#) (( resid 14 and name HA ))
assign { 2500} (( resid 112 and name HA )) ( resid 112 and name HG1#) 5.000 3.200 0.000 peak 2500 weight 1.00000E+00 volume 1.41410E+05 ppm1 4.336 ppm2 0.964
OR { 2500} (( resid 112 and name HA )) ( resid 112 and name HG2#)
!assign { 2047} (( resid 113 and name HB2 )) (( resid 12 and name HA )) 5.000 3.200 0.500 peak_z 2047 weight 1.00000E+00 volume 3.10604E+04 ppm1 4.308 ppm2 1.880
!OR { 2047} (( resid 113 and name HB1 )) (( resid 12 and name HA ))
assign { 2252} (( resid 113 and name HB2 )) (( resid 12 and name HB2 )) 4.423 1.327 1.077 peak_z 2252 weight 1.00000E+00 volume 7.96473E+04 ppm1 2.118 ppm2 1.885
OR { 2252} (( resid 113 and name HB1 )) (( resid 12 and name HB2 ))
OR { 2252} (( resid 113 and name HB2 )) (( resid 12 and name HB1 ))
OR { 2252} (( resid 113 and name HB1 )) (( resid 12 and name HB1 ))
assign { 2059} (( resid 114 and name HA )) (( resid 12 and name HG2 )) 1.8 0.0 3.2 peak 2059 weight 1.00000E+00 volume 6.73173E+04 ppm1 2.539 ppm2 3.716
OR { 2059} (( resid 114 and name HA )) (( resid 12 and name HG1 ))
assign { 2062} (( resid 114 and name HA )) (( resid 12 and name HB2 )) 1.8 0.0 3.2 peak 2062 weight 1.00000E+00 volume 1.45669E+06 ppm1 2.115 ppm2 3.748
OR { 2062} (( resid 114 and name HA )) (( resid 12 and name HB1 ))
assign { 475} (( resid 116 and name HA )) (( resid 116 and name HB2 )) 4.136 2.041 0.864 peak 475 weight 1.00000E+00 volume 1.47522E+06 ppm1 5.087 ppm2 3.024
OR { 475} (( resid 116 and name HA )) (( resid 116 and name HB1 ))
assign { 415} (( resid 118 and name HA )) ( resid 7 and name HD1#) 1.800 0.000 3.200 peak 415 weight 1.00000E+00 volume 2.29873E+04 ppm1 5.062 ppm2 0.657
OR { 415} (( resid 118 and name HA )) ( resid 7 and name HD1#)
assign { 2478} (( resid 118 and name HB )) ( resid 7 and name HD1#) 3.847 1.154 1.153 peak 2478 weight 1.00000E+00 volume 2.27671E+06 ppm1 1.456 ppm2 0.662
OR { 2478} (( resid 118 and name HB )) ( resid 7 and name HD2#)
assign { 2409} ( resid 118 and name HG2#) (( resid 8 and name HA )) 4.800 1.440 0.200 peak 2409 weight 1.00000E+00 volume 4.89348E+04 ppm1 5.305 ppm2 0.355
OR { 2409} ( resid 118 and name HG1#) (( resid 8 and name HA ))
assign { 458} ( resid 118 and name HG2#) (( resid 117 and name HA )) 1.800 0.000 3.200 peak 458 weight 1.00000E+00 volume 2.97455E+04 ppm1 4.953 ppm2 0.347
OR { 458} ( resid 118 and name HG1#) (( resid 117 and name HA ))
assign { 2482} (( resid 119 and name HA )) (( resid 5 and name HA1 )) 4.122 1.237 0.878 peak 2482 weight 1.00000E+00 volume 1.50400E+06 ppm1 4.941 ppm2 3.598
OR { 2482} (( resid 119 and name HA )) (( resid 5 and name HA2 ))
assign { 390} (( resid 119 and name HB2 )) ( resid 6 and name HG2#) 4.523 1.357 0.477 peak 390 weight 1.00000E+00 volume 7.10896E+04 ppm1 3.777 ppm2 1.227
OR { 390} (( resid 119 and name HB1 )) ( resid 6 and name HG2#)
assign { 386} (( resid 119 and name HB2 )) (( resid 48 and name HD2 )) 1.800 0.000 3.200 peak 386 weight 1.00000E+00 volume 3.32158E+04 ppm1 3.779 ppm2 1.483
OR { 386} (( resid 119 and name HB1 )) (( resid 48 and name HD2 ))
OR { 386} (( resid 119 and name HB2 )) (( resid 48 and name HD1 ))
OR { 386} (( resid 119 and name HB1 )) (( resid 48 and name HD1 ))
assign { 388} (( resid 119 and name HB2 )) (( resid 48 and name HB2 )) 1.800 0.000 3.200 peak 388 weight 1.00000E+00 volume 3.17935E+04 ppm1 3.778 ppm2 1.414
OR { 388} (( resid 119 and name HB1 )) (( resid 48 and name HB2 ))
OR { 388} (( resid 119 and name HB2 )) (( resid 48 and name HB1 ))
OR { 388} (( resid 119 and name HB1 )) (( resid 48 and name HB1 ))
assign { 380} (( resid 119 and name HA )) ( resid 118 and name HG1#) 1.800 0.000 3.200 peak 380 weight 1.00000E+00 volume 3.53976E+04 ppm1 4.939 ppm2 0.229
OR { 380} (( resid 119 and name HA )) ( resid 118 and name HG2#)
assign { 2429} ( resid 120 and name HG1#) ( resid 47 and name HG2#) 2.908 0.872 0.872 peak 2429 weight 1.00000E+00 volume 8.66682E+05 ppm1 0.642 ppm2 0.873
OR { 2429} ( resid 120 and name HG1#) ( resid 47 and name HG1#)
assign { 378} ( resid 120 and name HG2#) (( resid 119 and name HA )) 4.527 1.358 0.473 peak 378 weight 1.00000E+00 volume 8.57991E+05 ppm1 4.942 ppm2 0.866
OR { 378} ( resid 120 and name HG1#) (( resid 119 and name HA ))
assign { 334} ( resid 121 and name HG1#) (( resid 46 and name HB2 )) 1.800 0.000 3.200 peak 334 weight 1.00000E+00 volume 2.02369E+05 ppm1 0.855 ppm2 1.713
OR { 334} ( resid 121 and name HG1#) (( resid 46 and name HB1 ))
assign { 340} ( resid 121 and name HG2#) (( resid 46 and name HB2 )) 3.404 1.021 1.021 peak 340 weight 1.00000E+00 volume 3.34831E+05 ppm1 0.729 ppm2 1.720
OR { 340} ( resid 121 and name HG2#) (( resid 46 and name HB1 ))
!assign { 352} ( resid 121 and name HG2#) (( resid 46 and name HA )) 3.985 1.196 1.515 peak_z 352 weight 1.00000E+00 volume 1.17165E+05 ppm1 0.733 ppm2 5.156
!OR { 352} ( resid 121 and name HG1#) (( resid 46 and name HA ))
assign { 2311} (( resid 121 and name HA )) (( resid 46 and name HB2 )) 1.800 0.000 3.200 peak 2311 weight 1.00000E+00 volume 8.60516E+03 ppm1 4.291 ppm2 1.735
OR { 2311} (( resid 121 and name HA )) (( resid 46 and name HB1 ))
assign { 348} ( resid 121 and name HG2#) (( resid 47 and name HA )) 4.065 1.219 0.935 peak 348 weight 1.00000E+00 volume 1.63642E+06 ppm1 0.724 ppm2 4.961
OR { 348} ( resid 121 and name HG1#) (( resid 47 and name HA ))
!assign { 2487} (( resid 121 and name HA )) ( resid 47 and name HG2#) 3.836 1.151 1.651 peak_z 2487 weight 1.00000E+00 volume 5.90789E+04 ppm1 4.283 ppm2 0.663
!OR { 2487} (( resid 121 and name HA )) ( resid 47 and name HG1#)
assign { 354} ( resid 121 and name HG2#) (( resid 120 and name HA )) 3.868 1.160 1.132 peak 354 weight 1.00000E+00 volume 2.20330E+06 ppm1 4.257 ppm2 0.764
OR { 354} ( resid 121 and name HG1#) (( resid 120 and name HA ))
!assign { 358} ( resid 121 and name HG2#) (( resid 120 and name HB )) 4.294 1.288 0.706 peak 358 weight 1.00000E+00 volume 1.17781E+06 ppm1 2.155 ppm2 0.759
!OR { 358} ( resid 121 and name HG1#) (( resid 120 and name HB ))
assign { 291} (( resid 123 and name HA )) (( resid 123 and name HG2# )) 3.263 0.979 0.979 peak 291 weight 1.00000E+00 volume 5.20264E+05 ppm1 4.687 ppm2 1.103
OR { 291} (( resid 123 and name HA )) (( resid 123 and name HG1# ))
assign { 294} (( resid 123 and name HG2# )) (( resid 123 and name HB )) 2.933 0.880 0.880 peak 294 weight 1.00000E+00 volume 1.16054E+07 ppm1 4.222 ppm2 1.099
OR { 294} (( resid 123 and name HG1# )) (( resid 123 and name HB ))
!!!
!!!! Aromatic NOEs from 2D
!!!
assi { 9} (resid 17 and name HD# ) (( resid 17 and name HA )) 3.708 1.113 1.113 peak 9 weight 1.00000E+00 volume 2.21978E+01 ppm1 7.104 ppm2 4.630
assi { 18} (resid 17 and name HE# ) (( resid 17 and name HB2 )) 3.355 1.007 1.007 peak 18 weight 1.00000E+00 volume 4.12875E+01 ppm1 6.731 ppm2 2.762
assi { 19} (resid 17 and name HE# ) (( resid 17 and name HB1 )) 3.305 0.991 0.991 peak 19 weight 1.00000E+00 volume 4.42520E+01 ppm1 6.731 ppm2 2.666
assi { 20} (resid 17 and name HD# ) (( resid 17 and name HB2 )) 3.653 1.496 1.096 peak 20 weight 1.00000E+00 volume 2.35962E+01 ppm1 7.120 ppm2 2.754
assi { 21} (resid 17 and name HD# ) (( resid 17 and name HB1 )) 3.026 0.908 0.908 peak 21 weight 1.00000E+00 volume 7.15263E+01 ppm1 7.120 ppm2 2.679
assi { 7} (resid 17 and name HE# ) (( resid 24 and name HA )) 3.797 1.139 1.139 peak 7 weight 1.00000E+00 volume 1.62053E+02 ppm1 6.733 ppm2 5.269
assi { 8} (resid 17 and name HD# ) (( resid 24 and name HA )) 3.345 1.004 1.004 peak 8 weight 1.00000E+00 volume 4.20374E+01 ppm1 7.124 ppm2 5.259
assi { 22} (resid 17 and name HE# ) (( resid 24 and name HB1 )) 3.590 1.077 1.077 peak 22 weight 1.00000E+00 volume 2.69365E+01 ppm1 6.731 ppm2 2.959
assi { 23} (resid 17 and name HD# ) (( resid 24 and name HB1 )) 3.099 0.930 0.930 peak 23 weight 1.00000E+00 volume 6.27241E+01 ppm1 7.120 ppm2 2.950
assi { 27} (resid 17 and name HE# ) (resid 97 and name HG2#) 3.683 1.105 3.105 peak 27 weight 1.00000E+00 volume 2.41991E+01 ppm1 6.736 ppm2 0.556
assi { 28} (resid 17 and name HE# ) (resid 97 and name HD#) 3.370 1.011 3.011 peak 28 weight 1.00000E+00 volume 3.31573E+02 ppm1 6.736 ppm2 0.460
assi { 2} (resid 24 and name HE# ) (resid 17 and name HE# ) 3.293 0.988 0.988 peak 2 weight 1.00000E+00 volume 4.79677E+01 ppm1 6.437 ppm2 6.733
assi { 3} (resid 24 and name HE# ) (resid 17 and name HD# ) 3.562 1.069 1.069 peak 3 weight 1.00000E+00 volume 2.93702E+01 ppm1 6.442 ppm2 7.114
assi { 4} (resid 24 and name HD# ) (resid 17 and name HE# ) 3.251 0.975 0.975 peak 4 weight 1.00000E+00 volume 4.11225E+02 ppm1 6.060 ppm2 6.733
assi { 5} (resid 24 and name HD# ) (resid 17 and name HD# ) 3.410 1.023 1.023 peak 5 weight 1.00000E+00 volume 3.61630E+01 ppm1 6.060 ppm2 7.114
assi { 10} (resid 24 and name HD# ) (( resid 17 and name HA )) 3.474 1.042 1.042 peak 10 weight 1.00000E+00 volume 3.03616E+01 ppm1 6.056 ppm2 4.621
! assi { 14} (resid 24 and name HD# ) (( resid 17 and name HB2 )) 3.213 0.964 1.464 peak_z 14 weight 1.00000E+00 volume 5.22527E+01 ppm1 6.061 ppm2 2.767
assi { 15} (resid 24 and name HD# ) (( resid 17 and name HB1 )) 3.079 0.924 0.924 peak 15 weight 1.00000E+00 volume 5.69895E+02 ppm1 6.052 ppm2 2.688
assi { 16} (resid 24 and name HE# ) (( resid 17 and name HB2 )) 3.782 1.134 1.434 peak_x 16 weight 1.00000E+00 volume 1.69367E+01 ppm1 6.438 ppm2 2.745
assi { 17} (resid 24 and name HE# ) (( resid 17 and name HB1 )) 3.574 1.072 1.072 peak 17 weight 1.00000E+00 volume 2.32953E+02 ppm1 6.438 ppm2 2.679
assi { 11} (resid 24 and name HE# ) (( resid 18 and name HA )) 1.8 0.0 5.2 peak 11 weight 1.00000E+00 volume 9.23779E+02 ppm1 6.441 ppm2 3.694
OR { 11} (resid 24 and name HE# ) (( resid 19 and name HA ))
assi { 12} (resid 24 and name HD# ) (( resid 19 and name HA )) 3.696 1.109 1.109 peak 12 weight 1.00000E+00 volume 1.90504E+02 ppm1 6.059 ppm2 3.682
OR { 12} (resid 24 and name HD# ) (( resid 18 and name HA ))
assi { 30} (resid 24 and name HE# ) (resid 19 and name HB# ) 2.613 0.784 0.784 peak 30 weight 1.00000E+00 volume 1.85777E+02 ppm1 6.442 ppm2 1.439
assi { 31} (resid 24 and name HD# ) (resid 19 and name HB# ) 3.651 1.095 1.395 peak_x 31 weight 1.00000E+00 volume 2.20285E+01 ppm1 6.070 ppm2 1.454
!assi { 13} (resid 24 and name HE# ) (( resid 22 and name HA )) 3.106 0.932 1.732 peak_zx 13 weight 1.00000E+00 volume 5.40818E+02 ppm1 6.448 ppm2 4.103
assi { 6} (resid 24 and name HD# ) (( resid 24 and name HA )) 3.615 1.084 1.084 peak 6 weight 1.00000E+00 volume 2.84029E+01 ppm1 6.060 ppm2 5.264
assi { 57} (( resid 26 and name HZ )) (resid 74 and name HB# ) 3.509 1.053 1.353 peak_x 57 weight 1.00000E+00 volume 3.34774E+01 ppm1 6.655 ppm2 1.747
assi { 58} (resid 26 and name HE# ) (resid 74 and name HB# ) 3.207 0.962 0.962 peak 58 weight 1.00000E+00 volume 5.39749E+01 ppm1 6.867 ppm2 1.748
OR { 58} (resid 49 and name HD# ) (resid 74 and name HB# )
assi { 64} (( resid 26 and name HZ )) (resid 92 and name HD# ) 3.354 1.006 1.006 peak 64 weight 1.00000E+00 volume 4.28734E+01 ppm1 6.656 ppm2 0.725
assi { 65} (resid 26 and name HE# ) (resid 92 and name HD# ) 1.8 0.0 5.7 peak 65 weight 1.00000E+00 volume 1.01941E+02 ppm1 6.863 ppm2 0.725
OR { 65} (resid 49 and name HD# ) (resid 92 and name HD# )
! assi { 33} (resid 33 and name HB# ) (resid 40 and name HE# ) 3.143 0.943 1.443 peak_z 33 weight 1.00000E+00 volume 6.00155E+01 ppm1 6.989 ppm2 0.006
!assi { 34} (resid 33 and name HB# ) (resid 40 and name HD# ) 3.841 1.152 1.952 peak_zx 34 weight 1.00000E+00 volume 1.42353E+01 ppm1 7.407 ppm2 0.002
assi { 36} (( resid 40 and name HZ )) (( resid 7 and name HG )) 3.319 0.996 0.996 peak 36 weight 1.00000E+00 volume 4.50958E+01 ppm1 6.112 ppm2 0.798
assi { 37} (( resid 40 and name HZ )) (resid 7 and name HD# ) 3.607 1.082 1.082 peak 37 weight 1.00000E+00 volume 2.20784E+02 ppm1 6.107 ppm2 0.625
assi { 32} (( resid 40 and name HZ )) (resid 33 and name HB# ) 1.8 0.0 4.7 peak 32 weight 1.00000E+00 volume 2.06366E+01 ppm1 6.112 ppm2 0.002
assi { 35} (( resid 40 and name HZ )) (( resid 33 and name HA )) 1.8 0.0 3.2 peak_z 35 weight 1.00000E+00 volume 3.18039E+01 ppm1 6.113 ppm2 3.541
assi { 43} (( resid 49 and name HZ )) (( resid 26 and name HZ )) 3.854 1.156 1.156 peak 43 weight 1.00000E+00 volume 1.48240E+02 ppm1 6.648 ppm2 5.875
assi { 44} (( resid 49 and name HZ )) (resid 26 and name HE# ) 3.794 1.138 1.138 peak 44 weight 1.00000E+00 volume 2.25306E+01 ppm1 6.857 ppm2 5.878
!assi { 45} (resid 49 and name HE# ) (resid 26 and name HD# ) 3.589 1.077 1.077 peak_y 45 weight 1.00000E+00 volume 3.09820E+01 ppm1 7.032 ppm2 6.321
assi { 49} (resid 49 and name HE# ) (resid 26 and name HE# ) 3.058 0.917 0.917 peak 49 weight 1.00000E+00 volume 5.94037E+02 ppm1 6.859 ppm2 6.326
OR { 49} (resid 49 and name HE# ) (resid 49 and name HD# )
assi { 62} (resid 49 and name HD# ) (( resid 49 and name HA )) 3.414 1.024 1.024 peak 62 weight 1.00000E+00 volume 3.66511E+01 ppm1 6.912 ppm2 5.106
OR { 62} (resid 49 and name HD# ) (( resid 74 and name HA ))
OR { 62} (resid 26 and name HE# ) (( resid 74 and name HA ))
OR { 62} (resid 26 and name HE# ) (( resid 49 and name HA ))
assi { 55} (( resid 49 and name HZ )) (resid 74 and name HB# ) 4.451 2.435 1.335 peak 55 weight 1.00000E+00 volume 6.25128E+01 ppm1 5.880 ppm2 1.747
! assi { 56} (resid 49 and name HE# ) (resid 74 and name HB# ) 3.135 0.941 1.941 peak_z2 56 weight 1.00000E+00 volume 5.11534E+02 ppm1 6.323 ppm2 1.743
assi { 59} (resid 49 and name HD# ) (resid 74 and name HB# ) 3.200 0.960 0.960 peak 59 weight 1.00000E+00 volume 5.79564E+01 ppm1 6.910 ppm2 1.747
OR { 59} (resid 26 and name HE# ) (resid 74 and name HB# )
assi { 60} (resid 49 and name HE# ) (( resid 74 and name HA )) 4.200 1.260 1.260 peak 60 weight 1.00000E+00 volume 7.86093E+00 ppm1 6.321 ppm2 5.098
OR { 60} (resid 49 and name HE# ) (( resid 49 and name HA ))
!assi { 63} (resid 49 and name HE# ) (resid 92 and name HD# ) 3.824 1.147 1.147 peak_y 63 weight 1.00000E+00 volume 1.55395E+02 ppm1 6.325 ppm2 0.718
assi { 67} (resid 49 and name HE# ) (resid 92 and name HB# ) 4.001 1.200 1.500 peak_x 67 weight 1.00000E+00 volume 1.34332E+01 ppm1 6.322 ppm2 1.121
assi { 46} (resid 97 and name HD#) (resid 26 and name HE# ) 2.996 0.899 5.899 peak 46 weight 1.00000E+00 volume 7.96376E+01 ppm1 6.865 ppm2 0.429
OR { 46} (resid 97 and name HD#) (resid 49 and name HD# )
assi { 47} (resid 97 and name HD#) (( resid 26 and name HZ )) 3.887 1.166 3.166 peak 47 weight 1.00000E+00 volume 1.57163E+01 ppm1 6.653 ppm2 0.425
assi { 40} (resid 97 and name HD#) (( resid 49 and name HZ )) 3.454 1.036 5.036 peak 40 weight 1.00000E+00 volume 3.70299E+01 ppm1 5.877 ppm2 0.428
assi { 41} (resid 97 and name HD#) (resid 49 and name HE# ) 2.956 0.887 4.887 peak_zz 41 weight 1.00000E+00 volume 7.28363E+02 ppm1 6.322 ppm2 0.428
!assi { 42} (resid 97 and name HD#) (resid 49 and name HD# ) 3.264 0.979 1.779 peak_zx 42 weight 1.00000E+00 volume 4.01767E+02 ppm1 6.912 ppm2 0.429
!!!
!!!!! REMOVED VIOLATIONS
!!!
!assign { 2488} (( resid 116 and name HA )) (( resid 10 and name HD2 )) 1.800 0.000 3.200 peak 2488 weight 1.00000E+00 volume 1.98516E+05 ppm1 5.076 ppm2 1.440
!OR { 2488} (( resid 116 and name HA )) (( resid 10 and name HD1 ))
!assign { 254} (( resid 114 and name HA )) (( resid 87 and name HB2 )) 4.675 1.403 0.325 peak 254 weight 1.00000E+00 volume 7.06657E+05 ppm1 3.706 ppm2 2.327
!OR { 254} (( resid 114 and name HA )) (( resid 87 and name HB1 ))
!assign { 2559} ( resid 112 and name HG2#) (( resid 15 and name HA )) 1.800 0.000 3.200 peak 2559 weight 1.00000E+00 volume 3.35751E+05 ppm1 4.829 ppm2 0.843
!OR { 2559} ( resid 112 and name HG1#) (( resid 15 and name HA ))
!assign { 1306} ( resid 95 and name HG2#) (( resid 74 and name HB# )) 4.854 1.456 0.146 peak 1306 weight 1.00000E+00 volume 5.64116E+05 ppm1 1.722 ppm2 0.390
!OR { 1306} ( resid 95 and name HG1#) (( resid 74 and name HB# ))
!assign { 2564} (( resid 27 and name HA )) (( resid 13 and name HD2 )) 1.800 0.000 3.200 peak 2564 weight 1.00000E+00 volume 4.18381E+05 ppm1 5.469 ppm2 3.731
!OR { 2564} (( resid 27 and name HA )) (( resid 13 and name HD1 ))
!assign { 2556} (( resid 29 and name HA )) (( resid 15 and name HB )) 4.375 1.312 0.625 peak 2556 weight 1.00000E+00 volume 5.20413E+04 ppm1 2.003 ppm2 4.183
!assign { 1503} (( resid 47 and name HB )) (( resid 75 and name HG2# )) 4.453 1.336 0.547 peak 1503 weight 1.00000E+00 volume 5.40577E+04 ppm1 1.720 ppm2 1.102
!assign { 529} (( resid 76 and name HB )) (( resid 93 and name HA )) 3.883 1.165 1.117 peak 529 weight 1.00000E+00 volume 1.41922E+05 ppm1 2.241 ppm2 4.346
!assign { 2494} (( resid 112 and name HA )) (( resid 14 and name HB )) 1.800 0.000 3.200 peak 2494 weight 1.00000E+00 volume 2.66577E+04 ppm1 4.337 ppm2 4.129
!assign { 2486} (( resid 120 and name HA )) (( resid 6 and name HG2# )) 1.800 0.000 3.200 peak 2486 weight 1.00000E+00 volume 2.04853E+04 ppm1 4.276 ppm2 1.279
!assign { 1529} (( resid 120 and name HB )) (( resid 48 and name HA )) 4.417 1.325 0.583 peak 1529 weight 1.00000E+00 volume 5.78491E+04 ppm1 5.166 ppm2 2.208
!assign { 2362} (( resid 34 and name HG2# )) (( resid 85 and name HA2 )) 1.800 0.000 3.200 peak 2362 weight 1.00000E+00 volume 1.78679E+04 ppm1 4.386 ppm2 1.312
!OR { 2362} (( resid 34 and name HG1# )) (( resid 85 and name HA2 ))
!OR { 2362} (( resid 34 and name HG2# )) (( resid 85 and name HA1 ))
!OR { 2362} (( resid 34 and name HG1# )) (( resid 85 and name HA1 ))
!assign { 243} (( resid 73 and name HB )) (( resid 46 and name HG2 )) 1.800 0.000 3.200 peak 243 weight 1.00000E+00 volume 1.76680E+04 ppm1 3.970 ppm2 2.166
!OR { 243} (( resid 73 and name HB )) (( resid 46 and name HG1 ))
!assign { 1085} (( resid 87 and name HB2 )) ( resid 88 and name HG1#) 1.800 0.000 3.200 peak 1085 weight 1.00000E+00 volume 1.67468E+05 ppm1 2.271 ppm2 0.742
!OR { 1085} (( resid 87 and name HB1 )) ( resid 88 and name HG1#)
!assign { 1240} (( resid 92 and name HB2 )) (( resid 77 and name HA )) 3.390 1.017 1.017 peak 1240 weight 1.00000E+00 volume 3.60924E+05 ppm1 4.257 ppm2 1.099
!OR { 1240} (( resid 92 and name HB1 )) (( resid 77 and name HA ))
!assign { 1244} (( resid 92 and name HB2 )) (( resid 77 and name HB )) 3.420 1.026 1.026 peak 1244 weight 1.00000E+00 volume 2.78306E+05 ppm1 4.125 ppm2 1.099
!OR { 1244} (( resid 92 and name HB1 )) (( resid 77 and name HB ))
!assign { 1998} (( resid 16 and name HB )) ( resid 108 and name HG1#) 1.800 0.000 3.200 peak 1998 weight 1.00000E+00 volume 1.62021E+04 ppm1 4.014 ppm2 0.838
!OR { 1998} (( resid 16 and name HB )) ( resid 108 and name HG2#)
!assign { 1801} ( resid 26 and name HD# ) (( resid 26 and name HB2 )) 1.800 0.000 3.200 peak 1801 weight 1.00000E+00 volume 1.87527E+04 ppm1 3.056 ppm2 6.966
!OR { 1801} ( resid 26 and name HD# ) (( resid 26 and name HB1 ))
!assign { 250} (( resid 27 and name HB )) ( resid 92 and name HD1#) 4.371 1.311 0.629 peak 250 weight 1.00000E+00 volume 7.09689E+04 ppm1 3.974 ppm2 0.712
!OR { 250} (( resid 27 and name HB )) ( resid 92 and name HD2#)
!assign { 2041} ( resid 28 and name HG2#) (( resid 12 and name HB2 )) 1.800 0.000 3.200 peak 2041 weight 1.00000E+00 volume 1.80925E+04 ppm1 2.116 ppm2 0.954
!OR { 2041} ( resid 28 and name HG2#) (( resid 12 and name HB1 ))
!assign { 2050} (( resid 28 and name HB )) (( resid 12 and name HG2 )) 1.800 0.000 3.200 peak 2050 weight 1.00000E+00 volume 4.94125E+04 ppm1 2.537 ppm2 1.674
!OR { 2050} (( resid 28 and name HB )) (( resid 12 and name HG1 ))
!assign { 973} (( resid 76 and name HN )) (( resid 91 and name HB )) 4.957 1.487 0.043 peak 973 weight 1.00000E+00 volume 3.17349E+04 ppm1 3.702 ppm2 9.215
!assign { 1114} (( resid 83 and name HA )) (( resid 40 and name HB2 )) 4.100 1.230 0.900 peak 1114 weight 1.00000E+00 volume 1.07712E+05 ppm1 4.846 ppm2 3.411
!assign { 998} ( resid 90 and name HG2#) (( resid 29 and name HA )) 4.192 1.258 0.808 peak 998 weight 1.00000E+00 volume 1.36002E+06 ppm1 0.889 ppm2 4.181
!assign { 837} (( resid 95 and name HA )) (( resid 73 and name HG2# )) 1.800 0.000 3.200 peak 837 weight 1.00000E+00 volume 4.61448E+05 ppm1 4.497 ppm2 1.098
!assign { 2551} (( resid 111 and name HA )) (( resid 13 and name HA )) 3.813 1.144 1.144 peak 2551 weight 1.00000E+00 volume 2.40010E+06 ppm1 4.990 ppm2 4.904
!assign { 474} (( resid 116 and name HA )) (( resid 10 and name HA )) 4.780 1.434 0.220 peak 474 weight 1.00000E+00 volume 4.92994E+04 ppm1 5.087 ppm2 4.259
!assign { 1524} (( resid 119 and name HA )) (( resid 48 and name HA )) 4.529 1.359 0.471 peak 1524 weight 1.00000E+00 volume 8.55636E+05 ppm1 5.161 ppm2 4.937
!assign { 2254} ( resid 28 and name HG2#) (( resid 12 and name HA )) 4.929 1.479 0.071 peak 2254 weight 1.00000E+00 volume 3.20032E+04 ppm1 4.308 ppm2 0.964
!assign { 2511} (( resid 30 and name HA )) (( resid 88 and name HA )) 1.800 0.000 3.200 peak 2511 weight 1.00000E+00 volume 3.83155E+04 ppm1 4.542 ppm2 5.224
!assign { 477} (( resid 50 and name HG2# )) (( resid 116 and name HA )) 4.498 1.349 0.502 peak 477 weight 1.00000E+00 volume 6.58252E+04 ppm1 5.086 ppm2 1.179
!assign { 1905} (( resid 68 and name HG2# )) (( resid 53 and name HA )) 3.362 1.009 1.009 peak 1905 weight 1.00000E+00 volume 3.49779E+05 ppm1 4.120 ppm2 1.236
!assign { 1322} (( resid 71 and name HB2 )) ( resid 98 and name HD# ) 1.800 0.000 3.200 peak 1322 weight 1.00000E+00 volume 2.59528E+04 ppm1 3.731 ppm2 6.818
!assign { 1326} (( resid 71 and name HA )) ( resid 98 and name HD# ) 4.483 1.345 0.517 peak 1326 weight 1.00000E+00 volume 5.21553E+04 ppm1 6.197 ppm2 6.819
!assign { 2546} (( resid 73 and name HG2# )) (( resid 49 and name HA )) 4.791 1.437 0.209 peak 2546 weight 1.00000E+00 volume 6.10446E+05 ppm1 5.059 ppm2 1.103
! assi { 52} (resid 49 and name HE# ) (( resid 96 and name HA )) 3.477 1.043 1.043 peak 52 weight 1.00000E+00 volume 2.75102E+02 ppm1 6.329 ppm2 3.518
! OR { 52} (resid 49 and name HE# ) (( resid 23 and name HB1 ))
!assign { 1681} (( resid 7 and name HG )) ( resid 34 and name HG2#) 3.460 1.038 1.038 peak 1681 weight 1.00000E+00 volume 2.19178E+05 ppm1 1.289 ppm2 0.727
!assign { 2463} ( resid 14 and name HG2#) (( resid 90 and name HA )) 4.094 1.228 0.906 peak 2463 weight 1.00000E+00 volume 9.38053E+04 ppm1 4.849 ppm2 1.177
!assign { 1949} ( resid 19 and name HB# ) (( resid 21 and name HA )) 1.800 0.000 3.200 peak 1949 weight 1.00000E+00 volume 1.26737E+04 ppm1 1.404 ppm2 4.071
!assign { 244} (( resid 27 and name HB )) (( resid 28 and name HB )) 4.784 1.435 0.216 peak 244 weight 1.00000E+00 volume 6.16066E+05 ppm1 3.976 ppm2 1.709
!assign { 2253} (( resid 112 and name HN )) ( resid 15 and name HG1#) 3.484 1.045 1.045 peak 2253 weight 1.00000E+00 volume 1.09125E+05 ppm1 7.398 ppm2 1.013
!OR { 2253} (( resid 112 and name HN )) ( resid 15 and name HG2#)
!assign { 221} (( resid 112 and name HN )) (( resid 55 and name HB2 )) 4.010 1.203 1.203 peak 221 weight 1.00000E+00 volume 6.11233E+05 ppm1 7.397 ppm2 1.480
!OR { 221} (( resid 112 and name HN )) (( resid 55 and name HB1 ))
!assi { 53} (( resid 26 and name HZ )) (( resid 96 and name HA )) 4.116 1.235 1.235 peak 53 weight 1.00000E+00 volume 1.18891E+01 ppm1 6.659 ppm2 3.518
!OR { 53} (( resid 26 and name HZ )) (( resid 23 and name HB1 ))
!assi { 38} (resid 40 and name HD# ) (resid 7 and name HD# ) 3.011 0.903 0.903 peak 38 weight 1.00000E+00 volume 7.75622E+01 ppm1 7.398 ppm2 0.621
!assi { 39} (resid 40 and name HD# ) (( resid 7 and name HG )) 2.888 0.867 0.867 peak 39 weight 1.00000E+00 volume 8.36607E+02 ppm1 7.393 ppm2 0.793
!assi { 54} (resid 49 and name HD# ) (( resid 23 and name HB1 )) 3.910 1.173 1.173 peak 54 weight 1.00000E+00 volume 1.65315E+01 ppm1 6.861 ppm2 3.519
!OR { 54} (resid 49 and name HD# ) (( resid 96 and name HA ))
!OR { 54} (resid 26 and name HE# ) (( resid 96 and name HA ))
!OR { 54} (resid 26 and name HE# ) (( resid 23 and name HB1 ))
! assign { 1449} (( resid 116 and name HN )) (( resid 8 and name HB )) 3.697 1.109 1.109 peak 1449 weight 1.00000E+00 volume 9.94786E+05 ppm1 8.263 ppm2 3.738
!assign { 1452} (( resid 116 and name HN )) ( resid 8 and name HG2#) 3.045 0.913 0.913 peak 1452 weight 1.00000E+00 volume 3.18949E+06 ppm1 8.260 ppm2 1.165
!assign { 1515} (( resid 116 and name HN )) (( resid 8 and name HN )) 4.230 1.269 1.269 peak 1515 weight 1.00000E+00 volume 3.43392E+04 ppm1 8.262 ppm2 8.587
!assign { 2410} (( resid 7 and name HG )) (( resid 8 and name HA )) 1.800 0.000 3.200 peak 2410 weight 1.00000E+00 volume 1.73474E+04 ppm1 5.305 ppm2 0.751
!assign { 1311} ( resid 83 and name HN ) (( resid 88 and name HG2#)) 3.517 1.055 1.055 peak 1311 weight 1.00000E+00 volume 1.34292E+06 ppm1 8.799 ppm2 0.726
!OR { 1311} ( resid 83 and name HN ) (( resid 88 and name HG2#))
! assign { 953} (( resid 11 and name HN )) (( resid 31 and name HB )) 3.316 0.995 0.995 peak 953 weight 1.00000E+00 volume 1.90987E+06 ppm1 7.229 ppm2 3.984
! assign { 1478} (( resid 8 and name HN )) ( resid 7 and name HD1#) 3.107 0.932 0.932 peak 1478 weight 1.00000E+00 volume 2.82406E+06 ppm1 8.509 ppm2 0.653
! assign { 1936} (( resid 10 and name HN )) ( resid 101 and name HG2#) 3.325 0.998 0.998 peak 1936 weight 1.00000E+00 volume 1.87982E+06 ppm1 9.689 ppm2 0.919
! assign { 1664} ( resid 17 and name HE# ) (( resid 17 and name HN )) 3.931 1.179 1.179 peak 1664 weight 1.00000E+00 volume 6.89105E+05 ppm1 8.764 ppm2 6.750
! assign { 1627} (( resid 18 and name HN )) (( resid 23 and name HA )) 4.307 1.292 1.292 peak 1627 weight 1.00000E+00 volume 2.67811E+04 ppm1 8.344 ppm2 4.862
! assign { 1639} (( resid 24 and name HN )) (( resid 16 and name HN )) 3.498 1.049 1.049 peak 1639 weight 1.00000E+00 volume 1.64481E+05 ppm1 9.321 ppm2 8.991
! assign { 1643} ( resid 24 and name HD# ) (( resid 16 and name HN )) 3.600 1.080 1.080 peak 1643 weight 1.00000E+00 volume 1.20357E+05 ppm1 9.322 ppm2 6.045
! assign { 1666} ( resid 24 and name HD# ) (( resid 17 and name HN )) 3.318 0.995 0.995 peak 1666 weight 1.00000E+00 volume 2.01037E+05 ppm1 8.766 ppm2 6.057
! assign { 1675} (( resid 24 and name HN )) ( resid 17 and name HD# ) 3.026 0.908 0.908 peak 1675 weight 1.00000E+00 volume 3.31218E+06 ppm1 9.006 ppm2 7.109
! assign { 1676} (( resid 24 and name HN )) ( resid 17 and name HE# ) 3.699 1.110 1.110 peak 1676 weight 1.00000E+00 volume 1.17559E+05 ppm1 9.006 ppm2 6.748
! assign { 1011} ( resid 24 and name HD# ) (( resid 23 and name HN )) 3.703 1.111 1.111 peak 1011 weight 1.00000E+00 volume 9.86450E+05 ppm1 7.381 ppm2 6.053
! assign { 1575} (( resid 27 and name HN )) ( resid 11 and name HG2#) 2.914 0.874 0.874 peak 1575 weight 1.00000E+00 volume 4.14740E+06 ppm1 9.001 ppm2 1.116
! assign { 1337} (( resid 33 and name HN )) (( resid 86 and name HN )) 3.881 1.164 1.164 peak 1337 weight 1.00000E+00 volume 7.43140E+05 ppm1 7.984 ppm2 8.672
! assign { 340} (( resid 37 and name HN )) (( resid 34 and name HA )) 3.860 1.158 1.158 peak 340 weight 1.00000E+00 volume 7.67912E+05 ppm1 8.379 ppm2 3.906
! assign { 2004} (( resid 40 and name HB2 )) (( resid 80 and name HN )) 3.282 0.985 0.985 peak 2004 weight 1.00000E+00 volume 2.03437E+06 ppm1 9.183 ppm2 2.599
! assign { 1240} (( resid 44 and name HN )) ( resid 77 and name HG2#) 2.846 0.854 0.854 peak 1240 weight 1.00000E+00 volume 3.57371E+05 ppm1 8.936 ppm2 1.196
! assign { 1920} (( resid 45 and name HN )) (( resid 77 and name HG2# )) 2.994 0.898 0.898 peak 1920 weight 1.00000E+00 volume 2.48525E+05 ppm1 8.668 ppm2 1.191
! assign { 1931} (( resid 46 and name HN )) (( resid 122 and name HA2 )) 4.294 1.288 1.288 peak 1931 weight 1.00000E+00 volume 4.05345E+05 ppm1 8.710 ppm2 4.065
! assign { 2085} (( resid 51 and name HN )) ( resid 72 and name HD# ) 3.878 1.163 1.163 peak 2085 weight 1.00000E+00 volume 7.47357E+05 ppm1 7.879 ppm2 6.860
! assign { 1823} (( resid 73 and name HN )) (( resid 47 and name HB )) 4.106 1.232 1.232 peak 1823 weight 1.00000E+00 volume 5.30486E+05 ppm1 8.754 ppm2 1.730
! assign { 1819} (( resid 76 and name HN )) ( resid 91 and name HG2#) 2.943 0.883 0.883 peak 1819 weight 1.00000E+00 volume 2.98615E+05 ppm1 9.200 ppm2 0.914
! assign { 1285} (( resid 78 and name HN )) ( resid 90 and name HG2#) 3.174 0.952 0.952 peak 1285 weight 1.00000E+00 volume 1.73934E+05 ppm1 7.065 ppm2 1.010
! assign { 2009} (( resid 81 and name HN )) (( resid 90 and name HA )) 3.163 0.949 0.949 peak 2009 weight 1.00000E+00 volume 9.94289E+04 ppm1 9.065 ppm2 4.783
! assign { 654} (( resid 82 and name HN )) (( resid 85 and name HN )) 3.930 1.179 1.179 peak 654 weight 1.00000E+00 volume 6.89477E+05 ppm1 9.285 ppm2 8.373
! assign { 1532} (( resid 84 and name HB1 )) (( resid 34 and name HN )) 3.299 0.990 0.990 peak 1532 weight 1.00000E+00 volume 1.85578E+05 ppm1 5.966 ppm2 3.806
! assign { 2030} (( resid 84 and name HB2 )) (( resid 83 and name HN )) 3.926 1.178 1.178 peak 2030 weight 1.00000E+00 volume 6.93934E+05 ppm1 8.804 ppm2 3.916
! assign { 2031} (( resid 84 and name HB1 )) (( resid 83 and name HN )) 3.909 1.173 1.173 peak 2031 weight 1.00000E+00 volume 4.25070E+04 ppm1 8.801 ppm2 3.769
! assign { 2036} (( resid 87 and name HN )) (( resid 84 and name HA )) 2.202 0.482 0.661 peak 2036 weight 1.00000E+00 volume 8.71924E+05 ppm1 8.206 ppm2 4.246
! assign { 2069} (( resid 88 and name HB )) (( resid 90 and name HN )) 3.716 1.115 1.115 peak 2069 weight 1.00000E+00 volume 7.26658E+04 ppm1 9.124 ppm2 1.424
! assign { 1035} (( resid 77 and name HG2# )) (( resid 28 and name HN )) 2.637 0.791 0.791 peak 1035 weight 1.00000E+00 volume 7.55111E+06 ppm1 9.202 ppm2 1.128
! assign { 2266} (( resid 77 and name HG2# )) (( resid 30 and name HN )) 3.180 0.954 0.954 peak 2266 weight 1.00000E+00 volume 1.57498E+05 ppm1 9.719 ppm2 1.155
! assign { 1845} (( resid 89 and name HN )) (( resid 79 and name HA )) 3.062 0.919 0.919 peak 1845 weight 1.00000E+00 volume 3.08162E+06 ppm1 9.321 ppm2 4.594
! assign { 37} (( resid 89 and name HN )) (( resid 77 and name HG2# )) 3.041 0.912 0.912 peak 37 weight 1.00000E+00 volume 3.21433E+06 ppm1 9.319 ppm2 1.081
! assign { 2070} (( resid 77 and name HG2# )) (( resid 90 and name HN )) 2.702 0.811 0.811 peak 2070 weight 1.00000E+00 volume 4.61520E+05 ppm1 9.118 ppm2 1.077
! assign { 1110} (( resid 93 and name HN )) ( resid 74 and name HB# ) 3.497 1.049 1.049 peak 1110 weight 1.00000E+00 volume 1.09104E+05 ppm1 8.440 ppm2 1.753
! assign { 1367} (( resid 97 and name HN )) (( resid 72 and name HZ )) 4.224 1.267 1.267 peak 1367 weight 1.00000E+00 volume 4.47608E+05 ppm1 6.444 ppm2 5.889
! assign { 1071} (( resid 118 and name HN )) (( resid 48 and name HN )) 4.070 1.221 1.221 peak 1071 weight 1.00000E+00 volume 5.58996E+05 ppm1 9.216 ppm2 8.529
! assign { 1657} (( resid 15 and name HN )) (( resid 25 and name HB2 )) 3.012 0.904 0.904 peak 1657 weight 1.00000E+00 volume 3.40364E+06 ppm1 9.170 ppm2 2.084
!OR { 1657} (( resid 15 and name HN )) (( resid 25 and name HB1 ))
! assign { 1635} (( resid 18 and name HN )) (( resid 22 and name HB2 )) 3.121 0.936 0.936 peak 1635 weight 1.00000E+00 volume 2.75120E+06 ppm1 8.344 ppm2 2.335
!OR { 1635} (( resid 18 and name HN )) (( resid 22 and name HB1 ))
! assign { 1609} (( resid 23 and name HN )) (( resid 17 and name HB2 )) 4.323 1.297 1.297 peak 1609 weight 1.00000E+00 volume 3.89451E+05 ppm1 7.380 ppm2 2.738
!OR { 1609} (( resid 23 and name HN )) (( resid 17 and name HB1))
! assign { 276} (( resid 24 and name HN )) (( resid 61 and name HG2 )) 4.850 1.455 1.455 peak 276 weight 1.00000E+00 volume 1.95200E+05 ppm1 8.991 ppm2 2.265
!OR { 276} (( resid 24 and name HN )) (( resid 61 and name HG1 ))
! assign { 1033} (( resid 28 and name HN )) (( resid 12 and name HB2 )) 3.845 1.153 1.153 peak 1033 weight 1.00000E+00 volume 7.86864E+05 ppm1 9.201 ppm2 2.132
!OR { 1033} (( resid 28 and name HN )) (( resid 12 and name HB1 ))
! assign { 1212} (( resid 40 and name HN )) ( resid 41 and name HD1#) 3.293 0.988 0.988 peak 1212 weight 1.00000E+00 volume 1.99134E+06 ppm1 7.700 ppm2 0.808
!OR { 1212} (( resid 40 and name HN )) ( resid 41 and name HD2#)
! assign { 602} (( resid 46 and name HN )) (( resid 48 and name HB2 )) 4.188 1.257 1.257 peak 602 weight 1.00000E+00 volume 4.70769E+05 ppm1 8.710 ppm2 1.394
!OR { 602} (( resid 46 and name HN )) (( resid 48 and name HB1 ))
!OR { 602} (( resid 46 and name HN )) (( resid 48 and name HG2 ))
!OR { 602} (( resid 46 and name HN )) (( resid 48 and name HG1 ))
! assign { 1309} (( resid 83 and name HN )) (( resid 39 and name HA2 )) 3.330 0.999 0.999 peak 1309 weight 1.00000E+00 volume 9.89607E+04 ppm1 8.804 ppm2 3.550
!OR { 1309} (( resid 83 and name HN )) (( resid 39 and name HA1 ))
! assign { 2060} (( resid 88 and name HN )) ( resid 30 and name HD1#) 2.960 0.888 0.888 peak 2060 weight 1.00000E+00 volume 2.63299E+05 ppm1 9.013 ppm2 0.810
!OR { 2060} (( resid 88 and name HN )) ( resid 30 and name HD2#)
! assign { 2026} ( resid 82 and name HN ) (( resid 90 and name HG1#)) 3.455 1.036 1.036 peak 2026 weight 1.00000E+00 volume 1.05345E+06 ppm1 9.285 ppm2 0.924
!OR { 2026} ( resid 82 and name HN ) (( resid 90 and name HG2#))
! assi { 29} (resid 17 and name HD# ) (resid 97 and name HD#) 3.143 0.943 0.943 peak 29 weight 1.00000E+00 volume 5.04022E+02 ppm1 7.126 ppm2 0.460
! assign { 2250} (( resid 113 and name HB1 )) (( resid 112 and name HN )) 3.479 1.044 1.044 peak 2250 weight 1.00000E+00 volume 1.18750E+05 ppm1 7.399 ppm2 1.878
!OR { 2250} (( resid 113 and name HB2 )) (( resid 112 and name HN ))
! assi { 24} (resid 17 and name HD# ) (resid 16 and name HG2#) 2.934 0.880 0.880 peak 24 weight 1.00000E+00 volume 9.31814E+01 ppm1 7.112 ppm2 1.161
! assi { 25} (resid 17 and name HE# ) (resid 16 and name HG2#) 3.133 0.940 0.940 peak 25 weight 1.00000E+00 volume 6.03216E+01 ppm1 6.735 ppm2 1.166
! assi { 26} (resid 17 and name HD# ) (resid 97 and name HG2#) 3.475 1.043 1.043 peak 26 weight 1.00000E+00 volume 3.40977E+01 ppm1 7.120 ppm2 0.559
!assign { 1220} (( resid 78 and name HA )) ( resid 41 and name HD1#) 5.000 3.200 1.000 peak_zz 1220 weight 1.00000E+00 volume 2.91055E+04 ppm1 4.562 ppm2 0.750
!OR { 1220} (( resid 78 and name HA )) ( resid 41 and name HD2#)
!assign { 2481} (( resid 117 and name HA )) (( resid 10 and name HG1 )) 3.980 1.194 2.020 peak_zz 2481 weight 1.00000E+00 volume 1.85779E+06 ppm1 4.956 ppm2 1.371
!OR { 2481} (( resid 117 and name HA )) (( resid 10 and name HG2 ))
!assign { 326} (( resid 121 and name HB )) (( resid 46 and name HB2 )) 3.884 1.165 1.116 peak 326 weight 1.00000E+00 volume 8.25576E+04 ppm1 2.129 ppm2 1.727
!OR { 326} (( resid 121 and name HB )) (( resid 46 and name HB1 ))
!assi { 51} (( resid 49 and name HZ )) (( resid 23 and name HB1 )) 3.497 1.049 1.049 peak 51 weight 1.00000E+00 volume 3.00417E+01 ppm1 5.875 ppm2 3.521
!OR { 51} (( resid 49 and name HZ )) (( resid 96 and name HA ))
!assi { 68} (resid 49 and name HE# ) (resid 94 and name HA# ) 3.898 1.169 2.169 peak_zz 68 weight 1.00000E+00 volume 1.58075E+01 ppm1 6.328 ppm2 4.189
!assign { 2178} ( resid 7 and name HD1#) (( resid 8 and name HG2# )) 1.800 0.000 3.200 peak 2178 weight 1.00000E+00 volume 2.15362E+04 ppm1 0.600 ppm2 1.097
!OR { 2178} ( resid 7 and name HD2#) (( resid 8 and name HG2# ))
!OR { 2178} ( resid 7 and name HD1#) (( resid 8 and name HG1# ))
!OR { 2178} ( resid 7 and name HD2#) (( resid 8 and name HG1# ))
!assign { 2028} ( resid 15 and name HG2#) (( resid 14 and name HB )) 3.464 1.039 1.539 peak_z 2028 weight 1.00000E+00 volume 4.27252E+06 ppm1 4.095 ppm2 1.096
!OR { 2028} ( resid 15 and name HG1#) (( resid 14 and name HB ))
!assign { 2253} (( resid 28 and name HB )) (( resid 12 and name HB2 )) 5.000 3.200 1.000 peak_zz 2253 weight 1.00000E+00 volume 3.63008E+04 ppm1 2.113 ppm2 1.640
!OR { 2253} (( resid 28 and name HB )) (( resid 12 and name HB1 ))
!assign { 1166} (( resid 40 and name HB1 )) (( resid 81 and name HA )) 1.800 0.000 3.200 peak 1166 weight 1.00000E+00 volume 1.51475E+04 ppm1 5.431 ppm2 2.587
!OR { 1166} (( resid 40 and name HB2 )) (( resid 81 and name HA ))
!assign { 269} (( resid 91 and name HA )) ( resid 26 and name HE# ) 4.623 1.387 1.377 peak_zz 269 weight 1.00000E+00 volume 7.56055E+05 ppm1 5.092 ppm2 6.820
!assign { 527} (( resid 112 and name HA )) (( resid 55 and name HA )) 3.367 1.010 1.810 peak_zx 527 weight 1.00000E+00 volume 9.53276E+04 ppm1 4.342 ppm2 4.251
!assign { 1353} (( resid 94 and name HN )) (( resid 23 and name HB2 )) 3.326 0.998 1.998 peak_zz 1353 weight 1.00000E+00 volume 1.87581E+06 ppm1 8.424 ppm2 3.820
!OR { 1353} (( resid 94 and name HN )) (( resid 23 and name HB1 ))
!assign { 1231} (( resid 41 and name HN )) ( resid 41 and name HD1#) 2.783 0.835 1.835 peak_zz 1231 weight 1.00000E+00 volume 4.42764E+05 ppm1 7.710 ppm2 0.792
!OR { 1231} (( resid 41 and name HN )) ( resid 41 and name HD2#)
!assign { 1669} (( resid 36 and name HB2 )) ( resid 35 and name HB# ) 1.800 0.000 3.200 peak 1669 weight 1.00000E+00 volume 1.80925E+04 ppm1 3.854 ppm2 1.282
!assign { 1615} (( resid 40 and name HA )) (( resid 41 and name HG )) 4.256 1.277 0.744 peak 1615 weight 1.00000E+00 volume 1.24199E+06 ppm1 3.755 ppm2 0.739
!assign { 1313} ( resid 50 and name HG2#) (( resid 72 and name HA )) 5.000 3.200 1.000 peak_zz 1313 weight 1.00000E+00 volume 1.62154E+04 ppm1 5.121 ppm2 1.063
!assign { 1325} (( resid 71 and name HB1 )) ( resid 98 and name HD# ) 5.000 3.200 1.000 peak_zZ 1325 weight 1.00000E+00 volume 2.24716E+04 ppm1 3.820 ppm2 6.820
!assign { 1028} (( resid 89 and name HB )) (( resid 30 and name HA )) 5.000 3.200 1.000 peak_zz 1028 weight 1.00000E+00 volume 1.41501E+04 ppm1 3.901 ppm2 5.238
!assign { 994} ( resid 90 and name HG2#) (( resid 89 and name HA )) 4.377 1.313 1.623 peak_zz 994 weight 1.00000E+00 volume 1.04957E+06 ppm1 0.888 ppm2 5.132
!assign { 1743} (( resid 117 and name HN )) (( resid 50 and name HG2# )) 3.201 0.960 0.960 peak 1743 weight 1.00000E+00 volume 2.16554E+05 ppm1 7.951 ppm2 1.232
!assign { 2411} (( resid 7 and name HG )) (( resid 8 and name HB )) 1.800 0.000 3.500 peak_x 2411 weight 1.00000E+00 volume 3.03563E+05 ppm1 3.730 ppm2 0.755
!assign { 2146} (( resid 8 and name HB )) (( resid 7 and name HN )) 1.800 0.000 3.200 peak 2146 weight 1.00000E+00 volume 4.07478E+05 ppm1 3.734 ppm2 9.231
!assign { 2040} ( resid 11 and name HG2#) (( resid 12 and name HB2 )) 4.381 1.314 1.619 peak_zz 2040 weight 1.00000E+00 volume 1.04452E+06 ppm1 2.106 ppm2 1.156
!assign { 2043} ( resid 11 and name HG2#) (( resid 12 and name HA )) 4.745 1.423 0.255 peak 2043 weight 1.00000E+00 volume 3.57171E+04 ppm1 4.311 ppm2 1.161
!assign { 252} (( resid 27 and name HA )) ( resid 14 and name HG2#) 4.960 1.488 0.040 peak 252 weight 1.00000E+00 volume 2.54942E+04 ppm1 5.465 ppm2 1.174
!assign { 2510} (( resid 30 and name HA )) (( resid 88 and name HB )) 4.681 1.404 0.319 peak 2510 weight 1.00000E+00 volume 3.48251E+04 ppm1 1.448 ppm2 5.206
!assign { 1712} ( resid 33 and name HB# ) (( resid 8 and name HB )) 4.963 1.489 1.237 peak_zzx 1712 weight 1.00000E+00 volume 4.94015E+05 ppm1 -0.026 ppm2 3.741
!assign { 1228} (( resid 41 and name HN )) ( resid 40 and name HE# ) 2.401 0.681 0.720 peak 1228 weight 1.00000E+00 volume 1.32614E+07 ppm1 7.713 ppm2 7.007
!assign { 2087} (( resid 51 and name HN )) (( resid 72 and name HA )) 3.923 1.177 1.177 peak 2087 weight 1.00000E+00 volume 6.96771E+05 ppm1 7.885 ppm2 5.180
!assign { 2095} (( resid 71 and name HN )) ( resid 72 and name HD# ) 3.846 1.154 1.154 peak 2095 weight 1.00000E+00 volume 7.85524E+05 ppm1 8.228 ppm2 6.853
!assign { 1531} (( resid 84 and name HB2 )) (( resid 34 and name HN )) 3.475 1.042 2.042 peak_zz 1531 weight 1.00000E+00 volume 1.24182E+05 ppm1 5.961 ppm2 3.933
!assign { 1101} (( resid 91 and name HN )) ( resid 92 and name HD1#) 3.256 0.977 1.477 peak_z 1101 weight 1.00000E+00 volume 2.13084E+06 ppm1 9.137 ppm2 0.761
!assign { 1139} ( resid 93 and name HB# ) (( resid 75 and name HN )) 3.061 0.918 1.818 peak_zz 1139 weight 1.00000E+00 volume 1.68997E+05 ppm1 8.505 ppm2 3.973
!assign { 2217} (( resid 104 and name HN )) (( resid 105 and name HA )) 3.667 1.100 1.100 peak 2217 weight 1.00000E+00 volume 1.04561E+06 ppm1 8.341 ppm2 4.520
!assign { 1937} (( resid 14 and name HN )) (( resid 28 and name HB )) 3.521 1.056 1.056 peak 1937 weight 1.00000E+00 volume 1.33484E+06 ppm1 8.844 ppm2 1.769
! assign { 1584} (( resid 29 and name HN )) (( resid 12 and name HB2 )) 3.341 1.002 1.802 peak_zx 1584 weight 1.00000E+00 volume 1.58179E+05 ppm1 7.978 ppm2 2.136
!assign { 1026} (( resid 29 and name HN )) (( resid 28 and name HN )) 4.015 1.204 1.204 peak 1026 weight 1.00000E+00 volume 1.57300E+05 ppm1 9.199 ppm2 7.970
!assign { 1583} (( resid 29 and name HN )) (( resid 29 and name HA )) 2.949 0.885 0.885 peak 1583 weight 1.00000E+00 volume 2.47081E+05 ppm1 7.972 ppm2 4.183
!assign { 1540} (( resid 30 and name HN )) (( resid 31 and name HB )) 4.136 1.241 1.241 peak 1540 weight 1.00000E+00 volume 5.07717E+05 ppm1 9.715 ppm2 3.980
! assign { 1573} (( resid 27 and name HN )) (( resid 13 and name HD2 )) 3.350 1.005 1.705 peak_zz 1573 weight 1.00000E+00 volume 1.79926E+06 ppm1 9.001 ppm2 3.761
!OR { 1573} (( resid 27 and name HN )) (( resid 13 and name HD1 ))
! assign { 1873} (( resid 39 and name HN )) (( resid 40 and name HB2 )) 3.831 1.149 1.649 peak_z 1873 weight 1.00000E+00 volume 6.05490E+04 ppm1 9.559 ppm2 2.626
!OR { 1873} (( resid 39 and name HN )) (( resid 40 and name HB1 ))
! assign { 1814} (( resid 72 and name HN )) (( resid 48 and name HB1 )) 4.031 1.209 1.509 peak_x 1814 weight 1.00000E+00 volume 3.84815E+04 ppm1 8.737 ppm2 1.539
!OR { 1814} (( resid 72 and name HN )) (( resid 48 and name HB2 ))
! assign { 1922} ( resid 45 and name HN ) (( resid 76 and name HG2#)) 2.866 0.860 0.860 peak 1922 weight 1.00000E+00 volume 3.12924E+05 ppm1 8.666 ppm2 0.808
! OR { 1922} ( resid 45 and name HN ) (( resid 76 and name HG1#))
! assign { 2224} (( resid 104 and name HN )) (( resid 105 and name HB2 )) 3.290 0.987 0.987 peak 2224 weight 1.00000E+00 volume 2.00264E+06 ppm1 8.339 ppm2 2.807
!OR { 2224} (( resid 104 and name HN )) (( resid 105 and name HB1 ))
! assign { 1662} (( resid 111 and name HN )) (( resid 17 and name HN )) 4.212 1.264 1.564 peak_x 1662 weight 1.00000E+00 volume 4.54806E+05 ppm1 8.764 ppm2 8.330
! assign { 1543} (( resid 113 and name HN )) (( resid 12 and name HN )) 2.746 0.824 1.824 peak_zz 1543 weight 1.00000E+00 volume 5.92878E+06 ppm1 8.454 ppm2 8.524
! assign { 957} (( resid 11 and name HN )) (( resid 12 and name HB2 )) 4.056 1.217 1.517 peak_x 957 weight 1.00000E+00 volume 5.70861E+05 ppm1 7.229 ppm2 2.136
!OR { 957} (( resid 11 and name HN )) (( resid 12 and name HB1 ))
! assign { 111} (( resid 19 and name HN )) (( resid 22 and name HB2 )) 3.409 1.023 2.023 peak_zz 111 weight 1.00000E+00 volume 1.61871E+06 ppm1 8.437 ppm2 2.341
!OR { 111} (( resid 19 and name HN )) (( resid 22 and name HB1 ))
! assign { 1949} (( resid 21 and name HN )) (( resid 23 and name HB2 )) 3.354 1.006 1.506 peak_z 1949 weight 1.00000E+00 volume 7.83679E+04 ppm1 7.011 ppm2 3.741
!OR { 1949} (( resid 21 and name HN )) (( resid 23 and name HB1 ))
! assign { 1511} (( resid 10 and name HB2 )) (( resid 9 and name HN )) 3.808 2.043 1.443 peak_x 1511 weight 1.00000E+00 volume 8.32813E+05 ppm1 9.114 ppm2 1.480
! assign { 730} (( resid 12 and name HN )) (( resid 11 and name HN )) 3.904 1.171 1.171 peak 730 weight 1.00000E+00 volume 5.75728E+05 ppm1 8.453 ppm2 7.229
! assign { 1912} (( resid 45 and name HN )) (( resid 77 and name HB )) 4.506 1.352 2.352 peak_zz 1912 weight 1.00000E+00 volume 3.03405E+05 ppm1 8.662 ppm2 4.114
! assign { 2175} (( resid 68 and name HN )) ( resid 67 and name HB# ) 2.574 0.772 0.772 peak 2175 weight 1.00000E+00 volume 8.74751E+06 ppm1 8.185 ppm2 1.338
! assign { 902} (( resid 73 and name HN )) ( resid 72 and name HE# ) 4.657 1.397 1.397 peak 902 weight 1.00000E+00 volume 2.49160E+05 ppm1 8.756 ppm2 6.328
! assign { 2225} (( resid 105 and name HN )) (( resid 104 and name HG2 )) 3.105 0.931 0.931 peak 2225 weight 1.00000E+00 volume 2.83766E+06 ppm1 7.882 ppm2 2.164
! assign { 2226} (( resid 105 and name HN )) (( resid 104 and name HG1 )) 2.835 0.851 0.851 peak 2226 weight 1.00000E+00 volume 1.76204E+05 ppm1 7.882 ppm2 2.031
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