NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
637189 |
6d53   |
19462 | cing | 1-original | 3 | XPLOR/CNS | distance | NOE | ambi |
# Restraints file 3: wr_distILB.tbl
!!VIOLATIONS!!
!ASSI { 103} (resid 54 and name HZ3) (resid 20 and name HB2) 3.465 0.693 1.346 peak 103 weight 1.00000E+00 volume 1.15539E+06 ppm1 7.012 ppm2 1.717
!ASSI { 1575} (resid 25 and name HA1) (resid 43 and name HA) 3.398 1.019 1.019 peak 1575 weight 1.00000E+00 volume 5.68823E+03 ppm1 4.360 ppm2 3.965
!ASSI { 11} (resid 66 and name HZ) (resid 66 and name HE#) 2.323 0.520 2.632 peak 11 weight 1.00000E+00 volume 2.07520E+06 ppm1 6.401 ppm2 6.685
!ASSI { 2045} (resid 78 and name HB1) (resid 77 and name HD21) 2.971 0.891 1.891 peak 2045 weight 1.00000E+00 volume 2.56872E+05 ppm1 2.226 ppm2 6.795
!ASSI { 1031} (resid 91 and name HG2#) (resid 93 and name HE22) 2.717 0.815 2.315 peak 1031 weight 1.00000E+00 volume 4.38866E+05 ppm1 1.095 ppm2 6.686
!ASSI { 1049} (resid 93 and name HA) (resid 91 and name HD1#) 2.840 0.852 2.352 peak 1049 weight 1.00000E+00 volume 3.36916E+05 ppm1 0.851 ppm2 3.742
!increased 1.1A!!REMOVED!!
!ASSI { 106} (resid 56 and name HB) (resid 54 and name HH2) 3.327 0.665 1.433 peak 106 weight 1.00000E+00 volume 1.47431E+06 ppm1 6.950 ppm2 1.852
!ASSI { 1574} (resid 25 and name HA2) (resid 43 and name HA) 3.093 0.928 0.928 peak 1574 weight 1.00000E+00 volume 1.49950E+04 ppm1 3.387 ppm2 3.973
!ASSI { 251} (resid 77 and name HD21) (resid 78 and name HB2) 2.953 0.886 1.886 peak 251 weight 1.00000E+00 volume 2.66359E+05 ppm1 3.085 ppm2 6.821
!inc bound
!ASSI { 443} (resid 48 and name HN) (resid 68 and name HB1) 2.232 0.512 2.6 peak 443 weight 1.00000E+00 volume 3.16693E+06 ppm1 8.298 ppm2 2.468
!ASSI { 1258} (resid 45 and name HD#) (resid 69 and name HD2) 3.025 0.908 4.308 peak 1258 weight 1.00000E+00 volume 2.30414E+05 ppm1 1.949 ppm2 7.023
!ASSI { 1259} (resid 45 and name HD#) (resid 69 and name HD1) 3.092 0.928 4.328 peak 1259 weight 1.00000E+00 volume 2.02191E+05 ppm1 1.853 ppm2 7.026
!ASSI { 105} (resid 56 and name HG12) (resid 54 and name HH2) 3.258 0.652 1.326 peak 105 weight 1.00000E+00 volume 1.67112E+06 ppm1 6.949 ppm2 1.947
!ASSI { 1035} (resid 56 and name HA) (resid 91 and name HG2#) 2.791 0.837 2.337 peak 1035 weight 1.00000E+00 volume 3.74175E+05 ppm1 1.095 ppm2 4.855
!increased bound
!ASSI { 1554} (resid 88 and name HA) (resid 87 and name HB1) 2.499 0.750 2.3 peak 1554 weight 1.00000E+00 volume 5.33249E+03 ppm1 2.245 ppm2 4.464
!ASSI { 1050} (resid 90 and name HA) (resid 91 and name HD1#) 3.141 0.942 2.442 peak 1050 weight 1.00000E+00 volume 1.83911E+05 ppm1 0.851 ppm2 4.673
!ASSI { 664} (resid 47 and name HG2#) (resid 25 and name HN) 3.634 1.090 2.866 peak 664 weight 1.00000E+00 volume -4.55332E+03 ppm1 8.453 ppm2 1.017
!ASSI { 659} (resid 45 and name HB1) (resid 25 and name HN) 3.006 0.902 2.203 peak 659 weight 1.00000E+00 volume 5.30628E+05 ppm1 8.454 ppm2 2.844
!ASSI { 562} (resid 28 and name HA) (resid 39 and name HG1) 2.925 0.877 0.877 peak 562 weight 1.00000E+00 volume 2.13445E+04 ppm1 4.668 ppm2 1.162
!ASSI { 1122} (resid 84 and name HD1#) (resid 61 and name HG1) 2.978 0.893 3.393 peak 1122 weight 1.00000E+00 volume 2.97342E+04 ppm1 0.750 ppm2 2.223
!!Data is there, but this messes up the hairpin!!
!only options are 27 and 79 **ALL BELOW**
!ASSI { 814} (resid 27 and name HD1#) (resid 29 and name HD1#) 2.228 0.508 3.968 peak 814 weight 1.00000E+00 volume 3.47329E+05 ppm1 0.685 ppm2 0.385
!ASSI { 675} (resid 72 and name HG1#) (resid 27 and name HD1#) 2.952 0.886 2.286 peak 675 weight 1.00000E+00 volume 2.75423E+04 ppm1 1.111 ppm2 0.397
!ASSI { 666} (resid 72 and name HG2#) (resid 27 and name HD1#) 3.008 0.902 2.302 peak 666 weight 1.00000E+00 volume 2.38748E+05 ppm1 0.966 ppm2 0.344
!!!only options were 27 and 82HG not sure if this is real or bending this strand!!!
!ASSI { 1710} (resid 72 and name HG2#) (resid 27 and name HD2#) 2.896 0.869 2.269 peak 1710 weight 1.00000E+00 volume 3.31160E+04 ppm1 0.966 ppm2 0.574
!ASSI { 807} (resid 16 and name HG1#) (resid 29 and name HG) 2.815 0.844 1.844 peak 807 weight 1.00000E+00 volume 3.55422E+05 ppm1 1.539 ppm2 1.165
!ASSI { 208} (resid 36 and name HB1) (resid 32 and name HB1) 2.841 0.852 2.852 peak 208 weight 1.00000E+00 volume 3.36061E+05 ppm1 2.783 ppm2 1.584
!ASSI { 211} (resid 36 and name HB1) (resid 32 and name HB2) 2.808 0.843 2.843 peak 211 weight 1.00000E+00 volume 2.98669E+04 ppm1 2.512 ppm2 1.584
!(resid 29 and name HD2#)
!ASSI { 2079} (resid 84 and name HB) (resid 36 and name HA) 2.812 0.844 0.844 peak 2079 weight 1.00000E+00 volume 2.54023E+04 ppm1 4.710 ppm2 1.804
!ASSI { 208} (resid 37 and name HD1) (resid 32 and name HB1)
!OR { 208} (resid 37 and name HD2) (resid 32 and name HB1)
!ASSI { 210} (resid 37 and name HG2) (resid 32 and name HB2) 2.958 0.887 2.887 peak 210 weight 1.00000E+00 volume 2.63582E+05 ppm1 2.514 ppm2 1.299
!ASSI { 211} (resid 37 and name HD2) (resid 32 and name HB2)
!OR { 211} (resid 37 and name HD1) (resid 32 and name HB2)
!!TESTING AREA!!
!ASSI { 158} (resid 53 and name HB2) (resid 67 and name HA) 3.388 1.016 2.016 peak 158 weight 1.00000E+00 volume 7.15267E+03 ppm1 5.684 ppm2 2.051
!ASSI { 627} (resid 53 and name HB1) (resid 65 and name HG2#) 3.444 1.033 3.533 peak 627 weight 1.00000E+00 volume 2.46483E+04 ppm1 0.934 ppm2 2.516
!ASSI { 629} (resid 53 and name HB2) (resid 65 and name HG2#) 2.281 0.561 3.184 peak 629 weight 1.00000E+00 volume 1.25512E+06 ppm1 0.935 ppm2 2.072
!!THESE MAKE SENSE!!
ASSI { 885} (resid 31 and name HN) (resid 13 and name HG2#) 3.406 0.942 2.863 peak 885 weight 1.00000E+00 volume 2.50710E+05 ppm1 8.387 ppm2 0.754
ASSI { 575} (resid 32 and name HN) (resid 31 and name HB2) 2.839 0.772 2.136 peak 575 weight 1.00000E+00 volume 8.07578E+03 ppm1 9.196 ppm2 2.076
!this keeps getting violated take out, see what happens:dihed viols go crazy increase bound to 5.5:
ASSI { 107} (resid 54 and name HH2) (resid 27 and name HB2) 3.484 0.617 2.0 peak 107 weight 1.00000E+00 volume 1.11748E+06 ppm1 6.950 ppm2 1.720
ASSI { 644} (resid 72 and name HG1#) (resid 27 and name HD2#) 2.637 0.711 2.191 peak 644 weight 1.00000E+00 volume 6.04105E+04 ppm1 1.110 ppm2 0.628
ASSI { 82} (resid 25 and name HA1) (resid 26 and name HB1) 3.499 0.97 1.05 peak 82 weight 1.00000E+00 volume 9.62094E+04 ppm1 4.356 ppm2 1.621
ASSI { 816} (resid 29 and name HD1#) (resid 17 and name HA) 3.521 0.976 1.456 peak 816 weight 1.00000E+00 volume 1.67322E+04 ppm1 0.686 ppm2 4.506
ASSI { 827} (resid 29 and name HD2#) (resid 17 and name HA) 3.312 0.914 1.394 peak 827 weight 1.00000E+00 volume 8.85368E+03 ppm1 0.728 ppm2 4.507
!(resid 47 and name HG12)
ASSI { 443} (resid 69 and name HG2) (resid 70 and name HA) 2.760 0.748 1.828 peak 443 weight 1.00000E+00 volume 3.99462E+05 ppm1 4.446 ppm2 1.757
!(resid 20 and name HB2)
ASSI { 821} (resid 16 and name HG1#) (resid 29 and name HD2#) 2.464 0.659 2.639 peak 821 weight 1.00000E+00 volume 1.00742E+05 ppm1 0.730 ppm2 1.172
ASSI { 2081} (resid 84 and name HD1#) (resid 36 and name HG) 2.207 0.407 3.062 peak 2081 weight 1.00000E+00 volume 1.52898E+06 ppm1 1.536 ppm2 0.730
!OR { 2081} (resid 29 and name HD2#) (resid 36 and name HG)
ASSI { 591} (resid 30 and name HB2) (resid 31 and name HN) 2.301 0.501 1.921 peak 591 weight 1.00000E+00 volume -1.92942E+04 ppm1 8.388 ppm2 3.766
ASSI { 507} (resid 41 and name HN) (resid 27 and name HB2) 2.599 0.7 2.04 peak 507 weight 1.00000E+00 volume 1.27035E+06 ppm1 8.575 ppm2 1.741
OR { 507} (resid 41 and name HN) (resid 26 and name HB2)
ASSI { 1465} (resid 41 and name HB2) (resid 26 and name HD2) 2.830 0.769 2.249 peak 1465 weight 1.00000E+00 volume 2.89296E+04 ppm1 1.522 ppm2 3.767
ASSI { 2018} (resid 41 and name HB2) (resid 26 and name HE2) 3.330 0.919 1.7 peak 2018 weight 1.00000E+00 volume 2.30080E+04 ppm1 2.880 ppm2 3.752
ASSI { 71} (resid 25 and name HA2) (resid 22 and name HE1) 3.292 0.907 1.987 peak 71 weight 1.00000E+00 volume 3.33125E+04 ppm1 3.377 ppm2 3.204
ASSI { 72} (resid 25 and name HA2) (resid 22 and name HE2) 2.873 0.782 1.862 peak 72 weight 1.00000E+00 volume 3.14363E+05 ppm1 3.379 ppm2 3.053
ASSI { 74} (resid 25 and name HA1) (resid 22 and name HE1) 2.846 0.774 1.854 peak 74 weight 1.00000E+00 volume 4.21471E+04 ppm1 4.356 ppm2 3.187
ASSI { 75} (resid 25 and name HA1) (resid 22 and name HE1) 2.681 0.724 1.804 peak 75 weight 1.00000E+00 volume 4.06075E+04 ppm1 4.354 ppm2 3.062
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!Aromatic to Aromatic added from 150ms NOESY!!
ASSI { 268} (resid 54 and name HD1) (resid 52 and name HB2) 4.144 1.578 1.414 peak 268 weight 1.00000E+00 volume 4.78007E+05 ppm1 6.626 ppm2 1.406
ASSI { 89} (resid 54 and name HB2) (resid 66 and name HE#) 4.035 1.534 3.804 peak 89 weight 1.00000E+00 volume 5.61000E+05 ppm1 6.687 ppm2 2.230
OR { 89} (resid 64 and name HB1) (resid 66 and name HE#)
ASSI { 227} (resid 54 and name HZ2) (resid 66 and name HZ) 4.247 1.619 0.425 peak 227 weight 1.00000E+00 volume 4.13000E+05 ppm1 6.402 ppm2 7.120
ASSI { 162} (resid 54 and name HD1) (resid 67 and name HA) 4.331 1.652 0.433 peak 162 weight 1.00000E+00 volume 3.67000E+05 ppm1 6.626 ppm2 5.680
!ASSI { 90} (resid 64 and name HB1) (resid 66 and name HZ) 4.260 1.704 1.426 peak 90 weight 1.00000E+00 volume 4.05000E+05 ppm1 6.400 ppm2 2.220
ASSI { 299} (resid 66 and name HE#) (resid 54 and name HZ2) 4.029 0.726 2.4 peak 299 weight 1.00000E+00 volume 6.66845E+05 ppm1 6.687 ppm2 7.121
ASSI { 297} (resid 66 and name HE#) (resid 54 and name HZ3) 3.725 0.665 2.4 peak 297 weight 1.00000E+00 volume 1.06716E+06 ppm1 6.686 ppm2 7.016
OR { 297} (resid 66 and name HE#) (resid 64 and name HD#)
!ASSI { 287} (resid 64 and name HE#) (resid 54 and name HH2) 2.859 0.572 2.4 peak 287 weight 1.00000E+00 volume 5.21783E+06 ppm1 6.786 ppm2 6.937
ASSI { 230} (resid 66 and name HZ) (resid 54 and name HZ2) 5.000 0.92 0.000 peak 230 weight 1.00000E+00 volume 1.54000E+05 ppm1 7.128 ppm2 6.400
!!2D50ms!!
ASSI { 95} (resid 20 and name HD1#) (resid 54 and name HZ3) 3.657 0.651 2.766 peak 95 weight 1.00000E+00 volume 1.62376E+05 ppm1 7.010 ppm2 0.004
ASSI { 97} (resid 20 and name HD1#) (resid 54 and name HE3) 3.103 0.541 2.71 peak 97 weight 1.00000E+00 volume 2.23919E+06 ppm1 7.361 ppm2 -0.000
ASSI { 20} (resid 20 and name HD1#) (resid 66 and name HE#) 3.018 0.524 5.102 peak 20 weight 1.00000E+00 volume 2.64322E+06 ppm1 6.686 ppm2 0.001
ASSI { 34} (resid 20 and name HD1#) (resid 66 and name HD#) 3.602 0.64 5.16 peak 34 weight 1.00000E+00 volume 9.14844E+05 ppm1 6.940 ppm2 0.004
ASSI { 47} (resid 27 and name HD2#) (resid 64 and name HE#) 3.349 0.59 5.135 peak 47 weight 1.00000E+00 volume 2.65948E+05 ppm1 6.780 ppm2 0.619
OR { 47} (resid 64 and name HE#) (resid 29 and name HD1#)
ASSI { 48} (resid 27 and name HD2#) (resid 64 and name HD#) 2.809 0.482 5.081 peak 48 weight 1.00000E+00 volume 4.06421E+06 ppm1 7.017 ppm2 0.622
ASSI { 18} (resid 27 and name HD1#) (resid 66 and name HE#) 2.993 0.519 5.099 peak 18 weight 1.00000E+00 volume 2.77939E+06 ppm1 6.684 ppm2 0.393
OR { 18} (resid 79 and name HD1#) (resid 66 and name HE#)
ASSI { 75} (resid 45 and name HE#) (resid 45 and name HD#) 2.198 0.36 5.02 peak 75 weight 1.00000E+00 volume 5.13090E+06 ppm1 6.860 ppm2 7.051
ASSI { 79} (resid 45 and name HD#) (resid 45 and name HB1) 2.992 0.518 3.699 peak 79 weight 1.00000E+00 volume 4.58300E+05 ppm1 7.055 ppm2 2.820
ASSI { 80} (resid 45 and name HD#) (resid 45 and name HB2) 2.947 0.509 3.695 peak 80 weight 1.00000E+00 volume 5.05214E+05 ppm1 7.053 ppm2 3.262
ASSI { 64} (resid 49 and name HE#) (resid 49 and name HD#) 2.295 0.379 5.03 peak 64 weight 1.00000E+00 volume 2.52419E+06 ppm1 6.921 ppm2 7.213
ASSI { 77} (resid 49 and name HD#) (resid 49 and name HB2) 3.319 0.584 3.732 peak 77 weight 1.00000E+00 volume 2.55108E+05 ppm1 7.216 ppm2 3.491
ASSI { 78} (resid 49 and name HD#) (resid 49 and name HB1) 3.008 0.522 3.701 peak 78 weight 1.00000E+00 volume 2.69749E+06 ppm1 7.218 ppm2 2.852
ASSI { 108} (resid 54 and name HH2) (resid 16 and name HG1#) 2.950 0.51 1.295 peak 108 weight 1.00000E+00 volume 5.11666E+05 ppm1 6.950 ppm2 1.175
ASSI { 88} (resid 54 and name HZ2) (resid 54 and name HH2) 2.354 0.391 0.235 peak 88 weight 1.00000E+00 volume 1.85380E+06 ppm1 7.123 ppm2 6.955
ASSI { 90} (resid 54 and name HZ3) (resid 54 and name HE3) 2.396 0.399 0.240 peak 90 weight 1.00000E+00 volume 1.70405E+06 ppm1 7.010 ppm2 7.360
ASSI { 92} (resid 54 and name HH2) (resid 54 and name HZ3) 2.113 0.313 0.211 peak 92 weight 1.00000E+00 volume 1.78402E+06 ppm1 7.013 ppm2 6.949
ASSI { 100} (resid 54 and name HE3) (resid 54 and name HB2) 3.261 0.572 1.326 peak 100 weight 1.00000E+00 volume 2.79010E+05 ppm1 7.356 ppm2 2.173
ASSI { 126} (resid 54 and name HZ2) (resid 91 and name HG2#) 2.509 0.422 1.751 peak 126 weight 1.00000E+00 volume 8.01254E+06 ppm1 7.123 ppm2 1.104
ASSI { 119} (resid 54 and name HZ2) (resid 92 and name HA) 3.093 0.539 0.309 peak 119 weight 1.00000E+00 volume 5.12326E+05 ppm1 7.123 ppm2 5.004
ASSI { 102} (resid 54 and name HE3) (resid 93 and name HB1) 3.468 0.614 1.347 peak 102 weight 1.00000E+00 volume 1.14800E+06 ppm1 7.357 ppm2 1.006
ASSI { 120} (resid 56 and name HG11) (resid 54 and name HZ3) 3.361 0.592 1.336 peak 120 weight 1.00000E+00 volume 2.14371E+05 ppm1 7.012 ppm2 1.187
ASSI { 43} (resid 56 and name HG12) (resid 64 and name HD#) 2.941 0.508 3.694 peak 43 weight 1.00000E+00 volume 3.08859E+06 ppm1 7.014 ppm2 1.941
ASSI { 83} (resid 57 and name HE#) (resid 55 and name HA2) 2.847 0.489 2.685 peak 83 weight 1.00000E+00 volume 6.05948E+05 ppm1 7.213 ppm2 3.220
ASSI { 110} (resid 57 and name HE#) (resid 55 and name HA1) 3.560 0.632 2.756 peak 110 weight 1.00000E+00 volume 1.72292E+05 ppm1 7.214 ppm2 5.131
ASSI { 74} (resid 57 and name HE#) (resid 56 and name HA) 3.101 0.54 2.71 peak 74 weight 1.00000E+00 volume 2.24740E+06 ppm1 7.217 ppm2 4.845
OR { 74} (resid 57 and name HE#) (resid 61 and name HA)
ASSI { 86} (resid 57 and name HD#) (resid 56 and name HA) 3.086 0.537 2.709 peak 86 weight 1.00000E+00 volume 4.35723E+05 ppm1 7.056 ppm2 4.832
ASSI { 56} (resid 57 and name HD#) (resid 57 and name HE#) 2.145 0.345 5.015 peak 56 weight 1.00000E+00 volume 3.34528E+06 ppm1 7.061 ppm2 7.211
ASSI { 58} (resid 57 and name HD#) (resid 57 and name HB2) 2.636 0.447 3.664 peak 58 weight 1.00000E+00 volume 1.09874E+06 ppm1 7.060 ppm2 2.504
ASSI { 59} (resid 57 and name HD#) (resid 57 and name HB1) 2.570 0.434 3.657 peak 59 weight 1.00000E+00 volume 1.16473E+06 ppm1 7.062 ppm2 3.173
ASSI { 66} (resid 57 and name HE#) (resid 57 and name HZ) 1.944 0.144 2.594 peak 66 weight 1.00000E+00 volume 5.69232E+06 ppm1 7.214 ppm2 7.282
ASSI { 67} (resid 57 and name HD#) (resid 57 and name HZ) 2.527 0.425 2.653 peak 67 weight 1.00000E+00 volume 1.18722E+06 ppm1 7.060 ppm2 7.280
ASSI { 84} (resid 57 and name HD#) (resid 57 and name HA) 3.315 0.583 2.732 peak 84 weight 1.00000E+00 volume 2.82670E+05 ppm1 7.059 ppm2 5.400
ASSI { 60} (resid 57 and name HD#) (resid 62 and name HB2) 2.909 0.502 3.691 peak 60 weight 1.00000E+00 volume 5.28837E+05 ppm1 7.060 ppm2 1.255
ASSI { 115} (resid 57 and name HE#) (resid 62 and name HD2) 3.276 0.575 3.728 peak 115 weight 1.00000E+00 volume 2.44936E+05 ppm1 7.217 ppm2 1.425
ASSI { 116} (resid 57 and name HZ) (resid 62 and name HD2) 3.270 0.574 1.327 peak 116 weight 1.00000E+00 volume 2.42603E+05 ppm1 7.278 ppm2 1.433
ASSI { 85} (resid 57 and name HD#) (resid 91 and name HA) 3.727 0.665 2.773 peak 85 weight 1.00000E+00 volume 1.72985E+05 ppm1 7.060 ppm2 5.572
ASSI { 61} (resid 57 and name HE#) (resid 92 and name HD2) 2.669 0.454 3.667 peak 61 weight 1.00000E+00 volume 8.77851E+05 ppm1 7.211 ppm2 1.258
ASSI { 62} (resid 57 and name HE#) (resid 92 and name HG2) 2.993 0.519 3.699 peak 62 weight 1.00000E+00 volume 4.04798E+05 ppm1 7.213 ppm2 1.144
ASSI { 63} (resid 57 and name HE#) (resid 94 and name HG2#) 2.526 0.425 4.153 peak 63 weight 1.00000E+00 volume 1.42474E+06 ppm1 7.213 ppm2 0.924
ASSI { 42} (resid 64 and name HE#) (resid 54 and name HB2) 2.977 0.515 3.698 peak 42 weight 1.00000E+00 volume 2.87336E+06 ppm1 6.782 ppm2 2.235
ASSI { 44} (resid 64 and name HD#) (resid 56 and name HB) 2.950 0.51 2.695 peak 44 weight 1.00000E+00 volume 3.03431E+06 ppm1 7.016 ppm2 1.859
ASSI { 46} (resid 64 and name HE#) (resid 56 and name HD1#) 3.271 0.574 4.227 peak 46 weight 1.00000E+00 volume 2.80492E+05 ppm1 6.781 ppm2 0.908
ASSI { 49} (resid 64 and name HD#) (resid 56 and name HD1#) 2.549 0.43 4.155 peak 49 weight 1.00000E+00 volume 7.27877E+06 ppm1 7.019 ppm2 0.905
ASSI { 54} (resid 64 and name HE#) (resid 56 and name HG2#) 3.442 0.608 4.244 peak 54 weight 1.00000E+00 volume 1.20270E+06 ppm1 6.782 ppm2 0.798
ASSI { 35} (resid 64 and name HD#) (resid 64 and name HB2) 2.500 0.42 3.65 peak 35 weight 1.00000E+00 volume 8.19305E+06 ppm1 7.019 ppm2 2.171
ASSI { 36} (resid 64 and name HD#) (resid 64 and name HB1) 2.786 0.477 3.679 peak 36 weight 1.00000E+00 volume 4.27793E+06 ppm1 7.025 ppm2 3.402
ASSI { 37} (resid 64 and name HD#) (resid 64 and name HE#) 2.184 0.357 5.018 peak 37 weight 1.00000E+00 volume 1.39122E+07 ppm1 7.022 ppm2 6.782
ASSI { 114} (resid 64 and name HE#) (resid 65 and name HB) 3.532 0.626 2.753 peak 114 weight 1.00000E+00 volume 2.00212E+05 ppm1 6.780 ppm2 3.762
ASSI { 10} (resid 66 and name HZ) (resid 20 and name HD1#) 3.191 0.558 2.719 peak 10 weight 1.00000E+00 volume 3.15255E+05 ppm1 6.401 ppm2 -0.001
ASSI { 8} (resid 66 and name HZ) (resid 27 and name HD1#) 2.972 0.514 2.697 peak 8 weight 1.00000E+00 volume 2.89950E+06 ppm1 6.401 ppm2 0.405
OR { 8} (resid 66 and name HZ) (resid 79 and name HD1#)
ASSI { 15} (resid 66 and name HE#) (resid 56 and name HG12) 3.291 0.578 3.729 peak 15 weight 1.00000E+00 volume 2.47135E+05 ppm1 6.684 ppm2 1.938
ASSI { 118} (resid 66 and name HE#) (resid 56 and name HG11) 3.433 0.607 3.743 peak 118 weight 1.00000E+00 volume 1.73927E+05 ppm1 6.685 ppm2 1.221
ASSI { 39} (resid 66 and name HB1) (resid 64 and name HE#) 2.778 0.476 3.678 peak 39 weight 1.00000E+00 volume 7.78568E+05 ppm1 6.780 ppm2 3.188
ASSI { 40} (resid 66 and name HB2) (resid 64 and name HE#) 3.127 0.545 3.713 peak 40 weight 1.00000E+00 volume 3.59145E+05 ppm1 6.779 ppm2 2.963
ASSI { 87} (resid 66 and name HD#) (resid 64 and name HE#) 2.522 0.424 5.052 peak 87 weight 1.00000E+00 volume 7.37968E+05 ppm1 6.943 ppm2 6.779
ASSI { 12} (resid 66 and name HZ) (resid 66 and name HD#) 3.420 0.604 2.742 peak 12 weight 1.00000E+00 volume 2.00382E+05 ppm1 6.401 ppm2 6.941
ASSI { 14} (resid 66 and name HE#) (resid 66 and name HD#) 2.334 0.387 5.033 peak 14 weight 1.00000E+00 volume 1.23725E+07 ppm1 6.686 ppm2 6.945
ASSI { 26} (resid 66 and name HD#) (resid 66 and name HB1) 2.713 0.463 3.671 peak 26 weight 1.00000E+00 volume 5.01211E+06 ppm1 6.939 ppm2 3.183
ASSI { 27} (resid 66 and name HD#) (resid 66 and name HB2) 2.707 0.461 3.671 peak 27 weight 1.00000E+00 volume 5.08376E+06 ppm1 6.938 ppm2 2.958
ASSI { 104} (resid 66 and name HD#) (resid 66 and name HA) 2.818 0.484 2.682 peak 104 weight 1.00000E+00 volume 3.98717E+06 ppm1 6.950 ppm2 5.004
ASSI { 6} (resid 66 and name HZ) (resid 72 and name HG1#) 3.296 0.579 1.33 peak 6 weight 1.00000E+00 volume 2.99990E+05 ppm1 6.399 ppm2 1.103
ASSI { 21} (resid 66 and name HE#) (resid 75 and name HG2#) 3.474 0.615 4.247 peak 21 weight 1.00000E+00 volume 1.93498E+05 ppm1 6.682 ppm2 0.240
ASSI { 29} (resid 66 and name HE#) (resid 75 and name HD1#) 3.302 0.58 4.23 peak 29 weight 1.00000E+00 volume 2.41300E+05 ppm1 6.686 ppm2 0.792
ASSI { 30} (resid 66 and name HD#) (resid 75 and name HD1#) 2.666 0.453 4.167 peak 30 weight 1.00000E+00 volume 9.63808E+05 ppm1 6.938 ppm2 0.795
ASSI { 33} (resid 66 and name HD#) (resid 75 and name HG2#) 3.026 0.525 4.203 peak 33 weight 1.00000E+00 volume 2.60166E+06 ppm1 6.940 ppm2 0.241
ASSI { 16} (resid 72 and name HG1#) (resid 66 and name HE#) 3.178 0.556 3.718 peak 16 weight 1.00000E+00 volume 3.37638E+05 ppm1 6.681 ppm2 1.102
ASSI { 17} (resid 72 and name HG2#) (resid 66 and name HE#) 2.733 0.467 3.673 peak 17 weight 1.00000E+00 volume 6.26962E+05 ppm1 6.683 ppm2 0.945
ASSI { 28} (resid 72 and name HG2#) (resid 66 and name HD#) 2.875 0.495 3.688 peak 28 weight 1.00000E+00 volume 3.53803E+06 ppm1 6.941 ppm2 0.947
ASSI { 51} (resid 75 and name HG2#) (resid 64 and name HE#) 2.548 0.43 4.155 peak 51 weight 1.00000E+00 volume 1.49647E+06 ppm1 6.781 ppm2 0.241
OR { 51} (resid 79 and name HG12) (resid 64 and name HE#)
ASSI { 45} (resid 79 and name HG11) (resid 64 and name HE#) 3.141 0.548 3.714 peak 45 weight 1.00000E+00 volume 3.62981E+05 ppm1 6.782 ppm2 1.530
ASSI { 50} (resid 79 and name HD1#) (resid 64 and name HE#) 3.013 0.523 4.201 peak 50 weight 1.00000E+00 volume 2.67085E+06 ppm1 6.781 ppm2 0.378
ASSI { 52} (resid 79 and name HG12) (resid 64 and name HD#) 3.250 0.57 3.725 peak 52 weight 1.00000E+00 volume 1.69702E+06 ppm1 7.017 ppm2 0.244
ASSI { 53} (resid 79 and name HD1#) (resid 64 and name HD#) 3.266 0.573 4.227 peak 53 weight 1.00000E+00 volume 1.64622E+06 ppm1 7.017 ppm2 0.384
ASSI { 31} (resid 79 and name HD1#) (resid 66 and name HD#) 3.256 0.571 4.226 peak 31 weight 1.00000E+00 volume 1.67624E+06 ppm1 6.942 ppm2 0.393
OR { 31} (resid 27 and name HD1#) (resid 66 and name HD#)
ASSI { 2} (resid 88 and name HE#) (resid 88 and name HD#) 2.186 0.357 5.019 peak 2 weight 1.00000E+00 volume 2.99736E+06 ppm1 6.808 ppm2 7.095
ASSI { 4} (resid 88 and name HD#) (resid 88 and name HA) 3.417 0.603 2.742 peak 4 weight 1.00000E+00 volume 2.19224E+05 ppm1 7.094 ppm2 4.454
ASSI { 5} (resid 88 and name HD#) (resid 88 and name HB2) 2.790 0.478 3.679 peak 5 weight 1.00000E+00 volume 6.06574E+05 ppm1 7.097 ppm2 3.126
ASSI { 117} (resid 92 and name HD2) (resid 57 and name HZ) 3.413 0.603 1.341 peak 117 weight 1.00000E+00 volume 1.26405E+06 ppm1 7.278 ppm2 1.254
!!n15!!
ASSI { 833} (resid 2 and name HN) (resid 3 and name HE21) 2.373 0.573 0.949 peak 833 weight 1.00000E+00 volume 2.19223E+06 ppm1 8.044 ppm2 7.478
OR { 833} (resid 2 and name HN) (resid 2 and name HD21)
ASSI { 826} (resid 3 and name HN) (resid 3 and name HA) 2.381 0.581 0.952 peak 826 weight 1.00000E+00 volume 2.14880E+06 ppm1 8.231 ppm2 4.144
ASSI { 828} (resid 3 and name HN) (resid 3 and name HG2) 2.446 0.646 1.978 peak 828 weight 1.00000E+00 volume 1.83125E+06 ppm1 8.231 ppm2 2.482
ASSI { 822} (resid 3 and name HG2) (resid 4 and name HN) 2.863 0.779 2.145 peak 822 weight 1.00000E+00 volume 7.11949E+05 ppm1 8.173 ppm2 2.465
ASSI { 823} (resid 3 and name HA) (resid 4 and name HN) 2.468 0.66 0.987 peak 823 weight 1.00000E+00 volume 1.73547E+06 ppm1 8.177 ppm2 4.116
ASSI { 830} (resid 3 and name HN) (resid 4 and name HB2) 2.587 0.696 2.035 peak 830 weight 1.00000E+00 volume 1.30762E+06 ppm1 8.228 ppm2 1.911
ASSI { 842} (resid 4 and name HB2) (resid 2 and name HN) 2.321 0.521 1.928 peak 842 weight 1.00000E+00 volume 2.50486E+06 ppm1 8.045 ppm2 1.899
ASSI { 821} (resid 4 and name HN) (resid 3 and name HB2) 2.210 0.41 1.884 peak 821 weight 1.00000E+00 volume 1.85419E+05 ppm1 8.173 ppm2 2.197
ASSI { 820} (resid 4 and name HB1) (resid 4 and name HN) 2.566 0.69 2.026 peak 820 weight 1.00000E+00 volume 1.04105E+05 ppm1 8.174 ppm2 1.740
ASSI { 817} (resid 5 and name HN) (resid 4 and name HG2) 3.350 0.925 2.34 peak 817 weight 1.00000E+00 volume 9.81540E+04 ppm1 8.117 ppm2 1.464
ASSI { 818} (resid 5 and name HN) (resid 5 and name HA) 3.131 0.859 1.252 peak 818 weight 1.00000E+00 volume 8.74333E+04 ppm1 8.116 ppm2 4.282
ASSI { 813} (resid 5 and name HA) (resid 6 and name HN) 2.392 0.592 0.957 peak 813 weight 1.00000E+00 volume 2.75771E+04 ppm1 8.037 ppm2 4.292
ASSI { 800} (resid 6 and name HD1#) (resid 9 and name HN) 3.985 1.116 2.515 peak 800 weight 1.00000E+00 volume -1.87809E+04 ppm1 8.261 ppm2 0.852
OR { 800} (resid 89 and name HG11) (resid 9 and name HN)
ASSI { 809} (resid 7 and name HN) (resid 7 and name HA) 3.257 0.897 1.303 peak 809 weight 1.00000E+00 volume 2.86329E+05 ppm1 8.279 ppm2 4.205
ASSI { 806} (resid 8 and name HN) (resid 3 and name HG1) 1.912 0.112 1.765 peak 806 weight 1.00000E+00 volume -6.17579E+04 ppm1 8.222 ppm2 2.380
ASSI { 807} (resid 8 and name HN) (resid 3 and name HB2) 1.952 0.152 1.781 peak 807 weight 1.00000E+00 volume 1.52700E+05 ppm1 8.224 ppm2 2.197
ASSI { 805} (resid 8 and name HN) (resid 4 and name HA) 2.009 0.209 1.804 peak 805 weight 1.00000E+00 volume 5.95878E+06 ppm1 8.223 ppm2 4.191
OR { 805} (resid 8 and name HN) (resid 7 and name HA)
ASSI { 799} (resid 8 and name HG2) (resid 9 and name HN) 3.276 0.903 2.31 peak 799 weight 1.00000E+00 volume 3.17117E+05 ppm1 8.261 ppm2 2.302
ASSI { 802} (resid 9 and name HE21) (resid 8 and name HN) 3.065 0.84 1.226 peak 802 weight 1.00000E+00 volume 4.72492E+05 ppm1 8.223 ppm2 7.395
ASSI { 594} (resid 9 and name HG2) (resid 31 and name HN) 2.561 0.688 2.024 peak 594 weight 1.00000E+00 volume -7.22906E+03 ppm1 8.384 ppm2 1.837
ASSI { 789} (resid 12 and name HN) (resid 12 and name HA) 2.387 0.587 0.955 peak 789 weight 1.00000E+00 volume 1.58302E+04 ppm1 7.974 ppm2 4.477
ASSI { 790} (resid 12 and name HB1) (resid 12 and name HN) 2.203 0.403 1.881 peak 790 weight 1.00000E+00 volume 5.47174E+04 ppm1 7.970 ppm2 4.205
ASSI { 791} (resid 11 and name HB2) (resid 12 and name HN) 2.504 0.671 2.002 peak 791 weight 1.00000E+00 volume -7.26620E+03 ppm1 7.969 ppm2 3.021
ASSI { 768} (resid 14 and name HB1) (resid 14 and name HN) 1.895 0.095 1.758 peak 768 weight 1.00000E+00 volume 8.45572E+06 ppm1 8.471 ppm2 3.035
ASSI { 899} (resid 14 and name HB1) (resid 15 and name HN) 2.662 0.718 2.065 peak 899 weight 1.00000E+00 volume 1.10174E+06 ppm1 8.359 ppm2 3.060
ASSI { 901} (resid 15 and name HN) (resid 11 and name HA) 2.442 0.642 0.977 peak 901 weight 1.00000E+00 volume 2.25629E+04 ppm1 8.356 ppm2 4.686
ASSI { 761} (resid 15 and name HA) (resid 15 and name HN) 2.161 0.361 0.864 peak 761 weight 1.00000E+00 volume 3.84942E+06 ppm1 8.362 ppm2 4.470
ASSI { 900} (resid 15 and name HB2) (resid 15 and name HN) 2.280 0.48 1.912 peak 900 weight 1.00000E+00 volume 2.78497E+06 ppm1 8.360 ppm2 4.286
ASSI { 755} (resid 15 and name HB2) (resid 16 and name HN) 2.621 0.706 2.048 peak 755 weight 1.00000E+00 volume 1.38284E+05 ppm1 7.920 ppm2 4.203
ASSI { 903} (resid 15 and name HA) (resid 16 and name HN) 2.930 0.799 1.172 peak 903 weight 1.00000E+00 volume 6.19434E+05 ppm1 7.912 ppm2 4.476
ASSI { 756} (resid 16 and name HA) (resid 16 and name HN) 2.452 0.652 0.981 peak 756 weight 1.00000E+00 volume 1.98140E+05 ppm1 7.926 ppm2 3.825
ASSI { 757} (resid 16 and name HB) (resid 16 and name HN) 2.314 0.514 0.925 peak 757 weight 1.00000E+00 volume 2.17166E+05 ppm1 7.924 ppm2 2.298
ASSI { 758} (resid 16 and name HG1#) (resid 16 and name HN) 2.504 0.671 2.002 peak 758 weight 1.00000E+00 volume 1.60238E+05 ppm1 7.924 ppm2 1.205
ASSI { 759} (resid 16 and name HG2#) (resid 16 and name HN) 2.802 0.761 1.621 peak 759 weight 1.00000E+00 volume 8.09245E+05 ppm1 7.922 ppm2 0.845
ASSI { 715} (resid 16 and name HG2#) (resid 20 and name HN) 3.295 0.909 2.318 peak 715 weight 1.00000E+00 volume -5.07888E+03 ppm1 7.836 ppm2 0.836
ASSI { 717} (resid 16 and name HG1#) (resid 20 and name HN) 3.205 0.882 2.282 peak 717 weight 1.00000E+00 volume -1.01443E+04 ppm1 7.840 ppm2 1.186
ASSI { 747} (resid 17 and name HN) (resid 14 and name HB1) 2.655 0.716 2.062 peak 747 weight 1.00000E+00 volume 1.11968E+06 ppm1 8.303 ppm2 3.114
ASSI { 748} (resid 17 and name HN) (resid 14 and name HB2) 2.593 0.698 2.037 peak 748 weight 1.00000E+00 volume 2.46152E+05 ppm1 8.300 ppm2 2.917
ASSI { 746} (resid 17 and name HN) (resid 16 and name HA) 3.050 0.835 1.220 peak 746 weight 1.00000E+00 volume 1.04502E+05 ppm1 8.299 ppm2 3.843
ASSI { 750} (resid 17 and name HN) (resid 16 and name HB) 1.979 0.179 0.792 peak 750 weight 1.00000E+00 volume 1.49281E+06 ppm1 8.303 ppm2 2.196
ASSI { 742} (resid 17 and name HN) (resid 17 and name HD21) 2.671 0.721 1.068 peak 742 weight 1.00000E+00 volume 1.07852E+06 ppm1 8.302 ppm2 7.503
ASSI { 752} (resid 17 and name HD21) (resid 17 and name HD22) 1.940 0.14 0.776 peak 752 weight 1.00000E+00 volume 5.59716E+05 ppm1 7.920 ppm2 7.474
ASSI { 744} (resid 18 and name HA) (resid 17 and name HN) 2.523 0.677 1.009 peak 744 weight 1.00000E+00 volume 2.67608E+05 ppm1 8.298 ppm2 4.566
OR { 744} (resid 17 and name HN) (resid 14 and name HA)
ASSI { 728} (resid 18 and name HB2) (resid 19 and name HN) 2.479 0.664 1.992 peak 728 weight 1.00000E+00 volume 3.03379E+05 ppm1 7.816 ppm2 2.829
ASSI { 902} (resid 18 and name HA) (resid 21 and name HN) 2.999 0.82 1.199 peak 902 weight 1.00000E+00 volume -4.73928E+03 ppm1 7.326 ppm2 4.638
ASSI { 727} (resid 19 and name HA) (resid 19 and name HN) 2.476 0.663 0.990 peak 727 weight 1.00000E+00 volume 1.69943E+06 ppm1 7.817 ppm2 4.294
ASSI { 729} (resid 19 and name HB2) (resid 19 and name HN) 1.957 0.157 1.783 peak 729 weight 1.00000E+00 volume 1.03147E+06 ppm1 7.814 ppm2 2.201
ASSI { 893} (resid 19 and name HD2) (resid 19 and name HN) 2.085 0.285 1.834 peak 893 weight 1.00000E+00 volume 5.00409E+05 ppm1 7.813 ppm2 1.966
OR { 893} (resid 19 and name HB1) (resid 19 and name HN)
ASSI { 720} (resid 19 and name HB2) (resid 20 and name HN) 2.610 0.703 2.044 peak 720 weight 1.00000E+00 volume 1.24041E+06 ppm1 7.840 ppm2 2.208
ASSI { 724} (resid 20 and name HN) (resid 17 and name HA) 3.543 0.983 1.417 peak 724 weight 1.00000E+00 volume 1.97931E+05 ppm1 7.841 ppm2 4.493
ASSI { 714} (resid 20 and name HD1#) (resid 20 and name HN) 3.132 0.859 4.553 peak 714 weight 1.00000E+00 volume 1.60749E+03 ppm1 7.840 ppm2 0.086
ASSI { 718} (resid 20 and name HN) (resid 20 and name HG) 2.297 0.497 0.919 peak 718 weight 1.00000E+00 volume 1.77319E+05 ppm1 7.842 ppm2 1.381
ASSI { 719} (resid 20 and name HB2) (resid 20 and name HN) 2.091 0.291 1.836 peak 719 weight 1.00000E+00 volume 4.68655E+06 ppm1 7.841 ppm2 1.732
ASSI { 722} (resid 20 and name HA) (resid 20 and name HN) 2.401 0.601 0.960 peak 722 weight 1.00000E+00 volume 8.62299E+04 ppm1 7.838 ppm2 4.277
ASSI { 692} (resid 21 and name HN) (resid 20 and name HB2) 2.595 0.698 2.038 peak 692 weight 1.00000E+00 volume 2.34560E+04 ppm1 7.327 ppm2 1.737
ASSI { 695} (resid 21 and name HN) (resid 20 and name HA) 2.628 0.708 1.051 peak 695 weight 1.00000E+00 volume 1.18889E+06 ppm1 7.326 ppm2 4.279
ASSI { 721} (resid 21 and name HB2) (resid 20 and name HN) 3.654 1.016 2.346 peak 721 weight 1.00000E+00 volume 1.77416E+04 ppm1 7.845 ppm2 2.930
ASSI { 698} (resid 21 and name HN) (resid 20 and name HN) 2.259 0.459 0.904 peak 698 weight 1.00000E+00 volume 2.94968E+06 ppm1 7.329 ppm2 7.854
ASSI { 693} (resid 21 and name HB2) (resid 21 and name HN) 2.219 0.419 1.887 peak 693 weight 1.00000E+00 volume -2.75404E+03 ppm1 7.324 ppm2 2.961
ASSI { 694} (resid 21 and name HB1) (resid 21 and name HN) 2.247 0.447 1.899 peak 694 weight 1.00000E+00 volume 3.04584E+06 ppm1 7.326 ppm2 3.200
ASSI { 697} (resid 21 and name HN) (resid 21 and name HA) 2.420 0.62 0.968 peak 697 weight 1.00000E+00 volume 1.94923E+06 ppm1 7.326 ppm2 4.917
ASSI { 701} (resid 21 and name HB2) (resid 21 and name HD22) 3.099 0.85 2.24 peak 701 weight 1.00000E+00 volume 4.42132E+05 ppm1 7.694 ppm2 2.938
ASSI { 702} (resid 21 and name HB1) (resid 21 and name HD22) 3.074 0.842 2.23 peak 702 weight 1.00000E+00 volume 2.44116E+04 ppm1 7.696 ppm2 3.219
ASSI { 703} (resid 21 and name HB2) (resid 21 and name HD21) 2.856 0.777 2.142 peak 703 weight 1.00000E+00 volume 7.21474E+05 ppm1 6.876 ppm2 2.950
ASSI { 704} (resid 21 and name HB1) (resid 21 and name HD21) 3.195 0.878 2.278 peak 704 weight 1.00000E+00 volume 1.23987E+04 ppm1 6.872 ppm2 3.202
ASSI { 710} (resid 21 and name HD21) (resid 21 and name HD22) 1.800 0.00 0.706 peak 710 weight 1.00000E+00 volume 1.08102E+07 ppm1 7.698 ppm2 6.886
ASSI { 683} (resid 21 and name HA) (resid 22 and name HN) 1.990 0.19 0.796 peak 683 weight 1.00000E+00 volume 6.30959E+06 ppm1 8.175 ppm2 4.928
ASSI { 691} (resid 21 and name HN) (resid 22 and name HG2) 2.818 0.765 2.127 peak 691 weight 1.00000E+00 volume 2.86779E+04 ppm1 7.328 ppm2 1.467
ASSI { 699} (resid 21 and name HN) (resid 22 and name HN) 2.916 0.795 1.166 peak 699 weight 1.00000E+00 volume -6.37058E+05 ppm1 7.327 ppm2 8.138
ASSI { 731} (resid 20 and name HB2) (resid 19 and name HN) 2.337 0.537 1.935 peak 731 weight 1.00000E+00 volume 2.79124E+05 ppm1 7.816 ppm2 1.768
ASSI { 684} (resid 22 and name HA) (resid 22 and name HN) 2.576 0.693 1.031 peak 684 weight 1.00000E+00 volume 1.33952E+06 ppm1 8.172 ppm2 4.572
ASSI { 686} (resid 22 and name HB1) (resid 22 and name HN) 2.869 0.781 2.147 peak 686 weight 1.00000E+00 volume 7.03099E+05 ppm1 8.174 ppm2 2.149
ASSI { 687} (resid 22 and name HB2) (resid 22 and name HN) 2.266 0.466 1.907 peak 687 weight 1.00000E+00 volume 6.01151E+04 ppm1 8.170 ppm2 1.835
ASSI { 675} (resid 22 and name HB1) (resid 23 and name HN) 5.000 1.42 1 peak 675 weight 1.00000E+00 volume -2.45838E+04 ppm1 8.497 ppm2 2.190
OR { 675} (resid 47 and name HB) (resid 23 and name HN)
ASSI { 898} (resid 22 and name HB2) (resid 23 and name HN) 3.655 1.017 2.345 peak 898 weight 1.00000E+00 volume 7.41583E+02 ppm1 8.499 ppm2 1.835
ASSI { 678} (resid 23 and name HN) (resid 22 and name HN) 2.425 0.625 0.970 peak 678 weight 1.00000E+00 volume 1.92495E+06 ppm1 8.498 ppm2 8.196
ASSI { 676} (resid 23 and name HN) (resid 23 and name HA2) 2.284 0.484 0.913 peak 676 weight 1.00000E+00 volume 2.76266E+06 ppm1 8.498 ppm2 4.028
ASSI { 677} (resid 23 and name HN) (resid 23 and name HA1) 2.241 0.441 0.897 peak 677 weight 1.00000E+00 volume 3.08897E+06 ppm1 8.498 ppm2 4.187
ASSI { 667} (resid 24 and name HN) (resid 23 and name HA2) 2.661 0.718 1.064 peak 667 weight 1.00000E+00 volume 1.10334E+06 ppm1 8.842 ppm2 4.028
ASSI { 670} (resid 24 and name HN) (resid 23 and name HN) 2.363 0.563 0.945 peak 670 weight 1.00000E+00 volume -4.08348E+04 ppm1 8.844 ppm2 8.479
ASSI { 674} (resid 24 and name HB2) (resid 23 and name HN) 5.000 1.42 1 peak 674 weight 1.00000E+00 volume -1.64581E+04 ppm1 8.497 ppm2 1.464
ASSI { 665} (resid 24 and name HN) (resid 24 and name HG1) 2.716 0.735 2.086 peak 665 weight 1.00000E+00 volume 9.76238E+05 ppm1 8.841 ppm2 1.247
ASSI { 666} (resid 24 and name HD2) (resid 24 and name HN) 2.536 0.681 2.014 peak 666 weight 1.00000E+00 volume 1.47312E+06 ppm1 8.841 ppm2 1.791
ASSI { 668} (resid 24 and name HN) (resid 24 and name HA) 2.476 0.663 0.990 peak 668 weight 1.00000E+00 volume 1.70194E+06 ppm1 8.838 ppm2 4.238
ASSI { 660} (resid 25 and name HN) (resid 24 and name HD2) 2.183 0.383 1.873 peak 660 weight 1.00000E+00 volume 3.62078E+06 ppm1 8.457 ppm2 1.812
ASSI { 662} (resid 25 and name HN) (resid 24 and name HD1) 4.133 1.16 1.867 peak 662 weight 1.00000E+00 volume 1.46594E+04 ppm1 8.448 ppm2 1.372
ASSI { 663} (resid 25 and name HN) (resid 24 and name HG1) 2.758 0.747 2.103 peak 663 weight 1.00000E+00 volume 8.90805E+05 ppm1 8.453 ppm2 1.201
ASSI { 656} (resid 25 and name HA1) (resid 25 and name HN) 2.401 0.601 0.960 peak 656 weight 1.00000E+00 volume 2.04519E+06 ppm1 8.453 ppm2 4.380
ASSI { 658} (resid 25 and name HA2) (resid 25 and name HN) 2.276 0.476 0.910 peak 658 weight 1.00000E+00 volume 2.82109E+06 ppm1 8.454 ppm2 3.462
ASSI { 647} (resid 25 and name HA2) (resid 26 and name HN) 2.324 0.524 0.930 peak 647 weight 1.00000E+00 volume 2.48453E+06 ppm1 8.237 ppm2 3.383
ASSI { 649} (resid 25 and name HA1) (resid 26 and name HN) 2.061 0.261 0.824 peak 649 weight 1.00000E+00 volume 7.07831E+05 ppm1 8.234 ppm2 4.380
ASSI { 641} (resid 26 and name HG2) (resid 26 and name HN) 2.152 0.352 1.861 peak 641 weight 1.00000E+00 volume 3.94438E+06 ppm1 8.235 ppm2 1.172
ASSI { 643} (resid 26 and name HN) (resid 26 and name HB2) 2.061 0.261 1.824 peak 643 weight 1.00000E+00 volume 5.10853E+06 ppm1 8.234 ppm2 1.738
ASSI { 644} (resid 26 and name HN) (resid 26 and name HE2) 2.854 0.776 2.141 peak 644 weight 1.00000E+00 volume 4.56048E+04 ppm1 8.236 ppm2 2.839
ASSI { 650} (resid 26 and name HN) (resid 26 and name HA) 2.549 0.685 1.020 peak 650 weight 1.00000E+00 volume 1.80923E+05 ppm1 8.239 ppm2 4.930
ASSI { 911} (resid 26 and name HA) (resid 27 and name HN) 2.134 0.334 0.854 peak 911 weight 1.00000E+00 volume 7.63480E+05 ppm1 8.663 ppm2 4.920
ASSI { 913} (resid 26 and name HG2) (resid 27 and name HN) 2.821 0.766 2.128 peak 913 weight 1.00000E+00 volume 1.15363E+05 ppm1 8.662 ppm2 1.187
ASSI { 503} (resid 26 and name HN) (resid 41 and name HN) 2.509 0.673 1.004 peak 503 weight 1.00000E+00 volume 1.56936E+06 ppm1 8.566 ppm2 8.221
ASSI { 912} (resid 27 and name HB1) (resid 27 and name HN) 2.380 0.58 1.952 peak 912 weight 1.00000E+00 volume 3.35294E+05 ppm1 8.664 ppm2 1.740
OR { 912} (resid 26 and name HB2) (resid 27 and name HN)
ASSI { 914} (resid 27 and name HB1) (resid 27 and name HN) 2.602 0.701 2.041 peak 914 weight 1.00000E+00 volume 2.20291E+05 ppm1 8.666 ppm2 1.003
ASSI { 937} (resid 27 and name HA) (resid 28 and name HN) 1.946 0.146 0.778 peak 937 weight 1.00000E+00 volume 1.04833E+06 ppm1 8.481 ppm2 4.667
ASSI { 705} (resid 28 and name HA) (resid 21 and name HD22) 2.722 0.737 1.089 peak 705 weight 1.00000E+00 volume 2.53026E+04 ppm1 7.698 ppm2 4.720
ASSI { 706} (resid 28 and name HA) (resid 21 and name HD21) 2.328 0.528 0.931 peak 706 weight 1.00000E+00 volume 1.93983E+05 ppm1 6.870 ppm2 4.743
ASSI { 612} (resid 28 and name HA) (resid 29 and name HN) 2.798 0.76 1.119 peak 612 weight 1.00000E+00 volume 2.00462E+05 ppm1 9.885 ppm2 4.743
ASSI { 613} (resid 28 and name HB2) (resid 29 and name HN) 3.162 0.869 2.265 peak 613 weight 1.00000E+00 volume 5.36599E+04 ppm1 9.882 ppm2 3.570
ASSI { 520} (resid 28 and name HN) (resid 39 and name HN) 2.537 0.681 1.015 peak 520 weight 1.00000E+00 volume 1.46932E+06 ppm1 8.854 ppm2 8.486
ASSI { 609} (resid 29 and name HN) (resid 17 and name HD21) 3.056 0.837 1.222 peak 609 weight 1.00000E+00 volume 4.81205E+05 ppm1 9.881 ppm2 7.483
ASSI { 610} (resid 29 and name HN) (resid 17 and name HD22) 2.657 0.717 2.063 peak 610 weight 1.00000E+00 volume 2.13847E+05 ppm1 9.884 ppm2 7.937
ASSI { 611} (resid 29 and name HA) (resid 29 and name HN) 3.030 0.829 1.212 peak 611 weight 1.00000E+00 volume 1.61174E+05 ppm1 9.880 ppm2 5.297
ASSI { 614} (resid 29 and name HB1) (resid 29 and name HN) 2.502 0.67 2.001 peak 614 weight 1.00000E+00 volume 1.59816E+06 ppm1 9.883 ppm2 1.839
ASSI { 615} (resid 29 and name HG) (resid 29 and name HN) 2.734 0.74 1.094 peak 615 weight 1.00000E+00 volume 2.95066E+05 ppm1 9.881 ppm2 1.555
OR { 615} (resid 29 and name HN) (resid 36 and name HG)
ASSI { 616} (resid 29 and name HB2) (resid 29 and name HN) 2.697 0.729 2.079 peak 616 weight 1.00000E+00 volume 1.42627E+05 ppm1 9.880 ppm2 1.317
ASSI { 617} (resid 29 and name HD2#) (resid 29 and name HN) 2.629 0.709 3.452 peak 617 weight 1.00000E+00 volume 1.18569E+06 ppm1 9.884 ppm2 0.748
ASSI { 595} (resid 30 and name HN) (resid 29 and name HD2#) 2.612 0.704 3.445 peak 595 weight 1.00000E+00 volume -2.44528E+04 ppm1 9.020 ppm2 0.736
ASSI { 599} (resid 30 and name HN) (resid 29 and name HB1) 2.955 0.806 2.182 peak 599 weight 1.00000E+00 volume 5.88576E+05 ppm1 9.023 ppm2 1.825
ASSI { 603} (resid 30 and name HN) (resid 29 and name HA) 1.957 0.157 0.783 peak 603 weight 1.00000E+00 volume 6.98015E+06 ppm1 9.020 ppm2 5.295
ASSI { 600} (resid 30 and name HN) (resid 30 and name HB2) 2.781 0.754 2.112 peak 600 weight 1.00000E+00 volume 1.22047E+04 ppm1 9.024 ppm2 3.764
ASSI { 601} (resid 30 and name HN) (resid 30 and name HA) 2.590 0.697 1.036 peak 601 weight 1.00000E+00 volume 2.49286E+04 ppm1 9.024 ppm2 4.493
ASSI { 590} (resid 30 and name HA) (resid 31 and name HN) 2.209 0.409 0.884 peak 590 weight 1.00000E+00 volume 1.49310E+03 ppm1 8.381 ppm2 4.478
ASSI { 589} (resid 31 and name HA) (resid 31 and name HN) 3.039 0.832 1.216 peak 589 weight 1.00000E+00 volume -2.18508E+04 ppm1 8.388 ppm2 5.344
ASSI { 592} (resid 31 and name HN) (resid 31 and name HG2) 4.684 1.325 1.316 peak 592 weight 1.00000E+00 volume -1.56678E+03 ppm1 8.384 ppm2 2.469
ASSI { 593} (resid 31 and name HB2) (resid 31 and name HN) 2.621 0.706 2.048 peak 593 weight 1.00000E+00 volume 3.77584E+03 ppm1 8.383 ppm2 2.101
ASSI { 580} (resid 31 and name HA) (resid 32 and name HN) 2.245 0.445 0.898 peak 580 weight 1.00000E+00 volume 3.06226E+06 ppm1 9.198 ppm2 5.364
ASSI { 576} (resid 32 and name HB2) (resid 32 and name HN) 2.951 0.805 2.181 peak 576 weight 1.00000E+00 volume -9.44699E+02 ppm1 9.200 ppm2 2.558
ASSI { 579} (resid 32 and name HN) (resid 32 and name HA) 3.012 0.824 1.205 peak 579 weight 1.00000E+00 volume 1.57560E+04 ppm1 9.201 ppm2 4.942
ASSI { 582} (resid 32 and name HD21) (resid 32 and name HD22) 1.800 0.00 0.688 peak 582 weight 1.00000E+00 volume 2.14369E+07 ppm1 7.611 ppm2 6.930
ASSI { 552} (resid 32 and name HB1) (resid 35 and name HN) 2.875 0.782 2.15 peak 552 weight 1.00000E+00 volume 1.96183E+02 ppm1 7.812 ppm2 2.841
ASSI { 884} (resid 32 and name HN) (resid 35 and name HN) 3.412 0.943 1.365 peak 884 weight 1.00000E+00 volume 2.48440E+05 ppm1 9.194 ppm2 7.848
ASSI { 559} (resid 33 and name HA1) (resid 34 and name HN) 3.252 0.895 1.301 peak 559 weight 1.00000E+00 volume 2.27499E+04 ppm1 8.579 ppm2 4.044
ASSI { 929} (resid 33 and name HA2) (resid 34 and name HN) 3.692 1.027 1.308 peak 929 weight 1.00000E+00 volume 1.54786E+05 ppm1 8.575 ppm2 3.662
ASSI { 563} (resid 34 and name HD21) (resid 34 and name HD22) 1.838 0.038 0.735 peak 563 weight 1.00000E+00 volume 7.97961E+05 ppm1 6.771 ppm2 7.070
ASSI { 561} (resid 34 and name HN) (resid 35 and name HN) 2.584 0.695 1.033 peak 561 weight 1.00000E+00 volume 5.98325E+03 ppm1 8.581 ppm2 7.843
ASSI { 562} (resid 34 and name HD22) (resid 35 and name HN) 2.780 0.754 1.112 peak 562 weight 1.00000E+00 volume 8.48728E+05 ppm1 7.062 ppm2 7.777
ASSI { 928} (resid 35 and name HA) (resid 34 and name HN) 4.222 1.187 0.778 peak 928 weight 1.00000E+00 volume -3.88999E+04 ppm1 8.575 ppm2 4.741
ASSI { 548} (resid 35 and name HA) (resid 35 and name HN) 2.972 0.812 1.189 peak 548 weight 1.00000E+00 volume 4.45419E+03 ppm1 7.812 ppm2 4.662
ASSI { 554} (resid 35 and name HB2) (resid 35 and name HN) 2.207 0.407 1.883 peak 554 weight 1.00000E+00 volume 1.04355E+05 ppm1 7.814 ppm2 2.000
ASSI { 556} (resid 35 and name HE21) (resid 35 and name HE22) 1.800 0.00 0.717 peak 556 weight 1.00000E+00 volume 7.36962E+06 ppm1 6.672 ppm2 7.591
ASSI { 878} (resid 35 and name HG2) (resid 36 and name HN) 2.708 0.732 2.083 peak 878 weight 1.00000E+00 volume 3.01595E+04 ppm1 8.541 ppm2 2.280
ASSI { 596} (resid 36 and name HD1#) (resid 30 and name HN) 2.640 0.712 3.456 peak 596 weight 1.00000E+00 volume 2.18675E+04 ppm1 9.019 ppm2 0.915
ASSI { 602} (resid 36 and name HA) (resid 30 and name HN) 3.362 0.929 1.345 peak 602 weight 1.00000E+00 volume 2.71277E+05 ppm1 9.021 ppm2 4.757
ASSI { 897} (resid 36 and name HA) (resid 32 and name HN) 3.550 0.985 1.420 peak 897 weight 1.00000E+00 volume -1.99923E+04 ppm1 9.198 ppm2 4.747
ASSI { 881} (resid 36 and name HD2#) (resid 36 and name HN) 2.411 0.611 3.364 peak 881 weight 1.00000E+00 volume 1.99528E+06 ppm1 8.536 ppm2 1.163
ASSI { 882} (resid 36 and name HD1#) (resid 36 and name HN) 2.429 0.629 4.271 peak 882 weight 1.00000E+00 volume 4.27602E+04 ppm1 8.537 ppm2 0.836
ASSI { 537} (resid 36 and name HD1#) (resid 37 and name HN) 2.703 0.731 3.481 peak 537 weight 1.00000E+00 volume 1.00432E+06 ppm1 9.214 ppm2 0.925
ASSI { 538} (resid 37 and name HN) (resid 29 and name HD2#) 4.236 1.191 3.164 peak 538 weight 1.00000E+00 volume -1.35045E+04 ppm1 9.215 ppm2 0.737
OR { 538} (resid 37 and name HN) (resid 29 and name HD1#)
ASSI { 597} (resid 37 and name HG2) (resid 30 and name HN) 2.561 0.688 2.024 peak 597 weight 1.00000E+00 volume -1.22510E+04 ppm1 9.021 ppm2 1.297
ASSI { 598} (resid 37 and name HD2) (resid 30 and name HN) 3.462 0.959 2.385 peak 598 weight 1.00000E+00 volume 2.27352E+05 ppm1 9.021 ppm2 1.571
OR { 598} (resid 37 and name HD1) (resid 30 and name HN)
ASSI { 886} (resid 37 and name HN) (resid 30 and name HN) 2.374 0.574 0.950 peak 886 weight 1.00000E+00 volume 2.18763E+06 ppm1 9.021 ppm2 9.222
ASSI { 531} (resid 37 and name HN) (resid 31 and name HA) 3.214 0.884 1.285 peak 531 weight 1.00000E+00 volume 1.41387E+04 ppm1 9.214 ppm2 5.311
ASSI { 577} (resid 32 and name HB2) (resid 32 and name HN) 2.740 0.742 2.096 peak 577 weight 1.00000E+00 volume 1.30595E+04 ppm1 9.199 ppm2 2.838
ASSI { 532} (resid 37 and name HN) (resid 37 and name HA) 2.292 0.492 0.917 peak 532 weight 1.00000E+00 volume 2.70366E+06 ppm1 9.215 ppm2 4.743
ASSI { 533} (resid 37 and name HN) (resid 37 and name HB1) 2.742 0.743 2.097 peak 533 weight 1.00000E+00 volume 9.21398E+05 ppm1 9.212 ppm2 1.732
ASSI { 534} (resid 37 and name HN) (resid 37 and name HD2) 2.772 0.752 2.109 peak 534 weight 1.00000E+00 volume 8.62898E+05 ppm1 9.214 ppm2 1.575
OR { 534} (resid 37 and name HN) (resid 37 and name HD1)
ASSI { 535} (resid 37 and name HG2) (resid 37 and name HN) 3.007 0.822 2.203 peak 535 weight 1.00000E+00 volume -2.36213E+04 ppm1 9.219 ppm2 1.372
ASSI { 536} (resid 37 and name HG1) (resid 37 and name HN) 3.302 0.911 2.321 peak 536 weight 1.00000E+00 volume -1.85372E+04 ppm1 9.219 ppm2 1.212
ASSI { 524} (resid 37 and name HA) (resid 38 and name HN) 2.166 0.366 0.866 peak 524 weight 1.00000E+00 volume 3.79222E+06 ppm1 9.342 ppm2 4.837
ASSI { 526} (resid 37 and name HB1) (resid 38 and name HN) 2.777 0.753 2.111 peak 526 weight 1.00000E+00 volume 8.53696E+05 ppm1 9.341 ppm2 1.734
ASSI { 527} (resid 37 and name HB2) (resid 38 and name HN) 3.013 0.824 2.205 peak 527 weight 1.00000E+00 volume 1.17443E+05 ppm1 9.341 ppm2 1.564
ASSI { 99} (resid 37 and name HA) (resid 83 and name HD22) 3.514 0.974 1.406 peak 99 weight 1.00000E+00 volume 3.44713E+04 ppm1 7.355 ppm2 4.752
ASSI { 100} (resid 37 and name HA) (resid 83 and name HD21) 3.327 0.918 1.331 peak 100 weight 1.00000E+00 volume -2.88809E+05 ppm1 6.608 ppm2 4.724
ASSI { 523} (resid 38 and name HN) (resid 38 and name HA) 3.271 0.901 1.308 peak 523 weight 1.00000E+00 volume 3.19986E+05 ppm1 9.346 ppm2 5.386
ASSI { 529} (resid 38 and name HN) (resid 38 and name HB#) 2.602 0.701 2.541 peak 529 weight 1.00000E+00 volume 2.90189E+05 ppm1 9.345 ppm2 1.110
ASSI { 519} (resid 38 and name HA) (resid 39 and name HN) 1.904 0.104 0.762 peak 519 weight 1.00000E+00 volume 4.00278E+05 ppm1 8.858 ppm2 5.387
ASSI { 516} (resid 39 and name HG1) (resid 39 and name HN) 2.243 0.443 0.897 peak 516 weight 1.00000E+00 volume 3.07708E+06 ppm1 8.856 ppm2 1.172
ASSI { 517} (resid 39 and name HB) (resid 39 and name HN) 2.762 0.749 1.105 peak 517 weight 1.00000E+00 volume 7.25431E+04 ppm1 8.855 ppm2 4.118
ASSI { 518} (resid 39 and name HA) (resid 39 and name HN) 2.740 0.742 1.096 peak 518 weight 1.00000E+00 volume -6.94796E+03 ppm1 8.854 ppm2 4.569
ASSI { 510} (resid 40 and name HN) (resid 39 and name HA) 2.235 0.435 0.894 peak 510 weight 1.00000E+00 volume 3.14305E+06 ppm1 8.482 ppm2 4.564
ASSI { 512} (resid 40 and name HN) (resid 39 and name HB) 2.773 0.752 1.109 peak 512 weight 1.00000E+00 volume 8.60972E+05 ppm1 8.481 ppm2 4.109
ASSI { 895} (resid 40 and name HN) (resid 39 and name HG1) 2.764 0.749 1.106 peak 895 weight 1.00000E+00 volume 1.86095E+05 ppm1 8.484 ppm2 1.185
ASSI { 509} (resid 40 and name HA) (resid 40 and name HN) 3.297 0.909 1.319 peak 509 weight 1.00000E+00 volume 3.04856E+05 ppm1 8.485 ppm2 5.570
ASSI { 513} (resid 40 and name HB2) (resid 40 and name HN) 2.903 0.791 2.161 peak 513 weight 1.00000E+00 volume 6.54104E+05 ppm1 8.481 ppm2 3.658
ASSI { 504} (resid 40 and name HA) (resid 41 and name HN) 2.085 0.285 0.834 peak 504 weight 1.00000E+00 volume 4.23256E+05 ppm1 8.575 ppm2 5.566
ASSI { 505} (resid 41 and name HN) (resid 41 and name HA) 2.516 0.675 1.006 peak 505 weight 1.00000E+00 volume 1.18490E+05 ppm1 8.569 ppm2 4.672
ASSI { 506} (resid 41 and name HN) (resid 41 and name HB2) 2.169 0.369 1.868 peak 506 weight 1.00000E+00 volume 3.76208E+06 ppm1 8.572 ppm2 3.734
ASSI { 645} (resid 42 and name HB2) (resid 26 and name HN) 3.059 0.838 2.224 peak 645 weight 1.00000E+00 volume 4.77744E+05 ppm1 8.237 ppm2 3.049
ASSI { 646} (resid 42 and name HB1) (resid 26 and name HN) 2.702 0.731 2.081 peak 646 weight 1.00000E+00 volume 1.00714E+06 ppm1 8.236 ppm2 3.194
ASSI { 493} (resid 42 and name HD21) (resid 42 and name HD22) 1.800 0.00 0.688 peak 493 weight 1.00000E+00 volume 1.78872E+07 ppm1 7.678 ppm2 6.938
ASSI { 502} (resid 42 and name HB2) (resid 42 and name HD21) 2.480 0.664 1.992 peak 502 weight 1.00000E+00 volume 1.68369E+06 ppm1 6.957 ppm2 3.015
ASSI { 483} (resid 42 and name HA) (resid 43 and name HN) 2.198 0.398 0.879 peak 483 weight 1.00000E+00 volume 3.47470E+06 ppm1 7.795 ppm2 4.479
ASSI { 485} (resid 42 and name HB1) (resid 43 and name HN) 4.194 1.178 1.806 peak 485 weight 1.00000E+00 volume 1.08894E+05 ppm1 7.796 ppm2 3.201
ASSI { 482} (resid 43 and name HN) (resid 41 and name HA) 2.645 0.713 1.058 peak 482 weight 1.00000E+00 volume 1.14454E+06 ppm1 7.795 ppm2 4.677
ASSI { 484} (resid 43 and name HA) (resid 43 and name HN) 2.402 0.602 0.961 peak 484 weight 1.00000E+00 volume 2.03896E+06 ppm1 7.793 ppm2 3.933
ASSI { 476} (resid 43 and name HA) (resid 44 and name HN) 3.592 0.998 1.408 peak 476 weight 1.00000E+00 volume -2.02256E+03 ppm1 8.611 ppm2 3.934
ASSI { 481} (resid 44 and name HN) (resid 43 and name HN) 3.033 0.83 1.213 peak 481 weight 1.00000E+00 volume 3.16759E+05 ppm1 7.794 ppm2 8.587
ASSI { 475} (resid 44 and name HN) (resid 44 and name HA1) 2.471 0.661 0.988 peak 475 weight 1.00000E+00 volume 2.18973E+04 ppm1 8.609 ppm2 4.118
ASSI { 477} (resid 44 and name HN) (resid 44 and name HA2) 2.302 0.502 0.921 peak 477 weight 1.00000E+00 volume 1.16625E+04 ppm1 8.611 ppm2 3.488
ASSI { 472} (resid 44 and name HN) (resid 45 and name HN) 2.508 0.672 1.003 peak 472 weight 1.00000E+00 volume -6.09528E+03 ppm1 8.610 ppm2 7.947
ASSI { 469} (resid 45 and name HN) (resid 44 and name HA2) 2.456 0.656 0.983 peak 469 weight 1.00000E+00 volume 1.29157E+05 ppm1 7.953 ppm2 3.472
ASSI { 463} (resid 45 and name HB2) (resid 46 and name HN) 2.496 0.669 1.999 peak 463 weight 1.00000E+00 volume 4.66009E+03 ppm1 8.577 ppm2 3.295
ASSI { 464} (resid 45 and name HB1) (resid 46 and name HN) 2.992 0.818 2.197 peak 464 weight 1.00000E+00 volume 5.45609E+05 ppm1 8.577 ppm2 2.836
ASSI { 468} (resid 46 and name HN) (resid 45 and name HN) 2.568 0.69 2.027 peak 468 weight 1.00000E+00 volume 1.36617E+06 ppm1 7.951 ppm2 8.577
ASSI { 457} (resid 46 and name HN) (resid 46 and name HA1) 2.167 0.367 0.867 peak 457 weight 1.00000E+00 volume 1.66572E+04 ppm1 8.576 ppm2 5.002
ASSI { 461} (resid 46 and name HN) (resid 46 and name HA2) 2.271 0.471 0.908 peak 461 weight 1.00000E+00 volume -4.38716E+03 ppm1 8.574 ppm2 3.583
ASSI { 465} (resid 46 and name HN) (resid 71 and name HG2#) 3.348 0.925 2.839 peak 465 weight 1.00000E+00 volume 2.77920E+05 ppm1 8.575 ppm2 1.203
ASSI { 455} (resid 47 and name HN) (resid 46 and name HN) 3.496 0.969 1.398 peak 455 weight 1.00000E+00 volume 2.14567E+05 ppm1 8.574 ppm2 8.308
ASSI { 454} (resid 47 and name HN) (resid 47 and name HG2#) 2.335 0.535 2.434 peak 454 weight 1.00000E+00 volume 3.33115E+05 ppm1 8.308 ppm2 1.013
ASSI { 438} (resid 48 and name HN) (resid 46 and name HA1) 3.285 0.906 1.314 peak 438 weight 1.00000E+00 volume 3.11488E+05 ppm1 8.297 ppm2 4.939
ASSI { 446} (resid 48 and name HN) (resid 47 and name HG2#) 2.498 0.669 2.499 peak 446 weight 1.00000E+00 volume 1.26041E+05 ppm1 8.300 ppm2 1.102
ASSI { 439} (resid 48 and name HN) (resid 48 and name HA) 2.343 0.543 0.937 peak 439 weight 1.00000E+00 volume 2.36868E+06 ppm1 8.300 ppm2 4.400
ASSI { 441} (resid 48 and name HN) (resid 48 and name HB1) 2.563 0.689 2.025 peak 441 weight 1.00000E+00 volume 1.34717E+05 ppm1 8.297 ppm2 4.022
ASSI { 430} (resid 49 and name HN) (resid 48 and name HB2) 2.129 0.329 1.852 peak 430 weight 1.00000E+00 volume 2.71096E+05 ppm1 8.352 ppm2 4.299
ASSI { 431} (resid 49 and name HN) (resid 48 and name HB1) 2.442 0.642 1.977 peak 431 weight 1.00000E+00 volume 1.37178E+05 ppm1 8.358 ppm2 3.996
ASSI { 432} (resid 49 and name HB2) (resid 49 and name HN) 2.643 0.713 2.057 peak 432 weight 1.00000E+00 volume 7.90134E+04 ppm1 8.355 ppm2 3.548
ASSI { 433} (resid 49 and name HB1) (resid 49 and name HN) 2.498 0.669 1.999 peak 433 weight 1.00000E+00 volume 1.15503E+05 ppm1 8.360 ppm2 2.880
ASSI { 421} (resid 49 and name HN) (resid 50 and name HN) 2.252 0.452 0.901 peak 421 weight 1.00000E+00 volume 5.15751E+05 ppm1 9.032 ppm2 8.357
OR { 421} (resid 51 and name HN) (resid 50 and name HN)
ASSI { 428} (resid 49 and name HN) (resid 50 and name HN) 2.551 0.685 1.020 peak 428 weight 1.00000E+00 volume 1.81399E+05 ppm1 8.357 ppm2 9.032
ASSI { 423} (resid 50 and name HN) (resid 50 and name HA) 2.262 0.462 0.905 peak 423 weight 1.00000E+00 volume 2.92301E+06 ppm1 9.031 ppm2 4.305
ASSI { 426} (resid 50 and name HG2) (resid 50 and name HN) 2.333 0.533 1.933 peak 426 weight 1.00000E+00 volume 3.68569E+05 ppm1 9.031 ppm2 2.308
ASSI { 427} (resid 50 and name HB2) (resid 50 and name HN) 2.064 0.264 1.825 peak 427 weight 1.00000E+00 volume 1.03246E+06 ppm1 9.029 ppm2 1.911
ASSI { 418} (resid 50 and name HB2) (resid 51 and name HN) 2.177 0.377 1.871 peak 418 weight 1.00000E+00 volume 3.67676E+06 ppm1 8.349 ppm2 1.910
ASSI { 413} (resid 51 and name HN) (resid 50 and name HA) 1.822 0.022 0.729 peak 413 weight 1.00000E+00 volume 4.48694E+05 ppm1 8.343 ppm2 4.335
ASSI { 417} (resid 51 and name HN) (resid 50 and name HG1) 2.484 0.665 1.994 peak 417 weight 1.00000E+00 volume 2.57057E+05 ppm1 8.346 ppm2 2.200
ASSI { 425} (resid 51 and name HB1) (resid 50 and name HN) 4.217 1.185 1.783 peak 425 weight 1.00000E+00 volume -6.96373E+04 ppm1 9.031 ppm2 2.923
OR { 425} (resid 49 and name HB1) (resid 50 and name HN)
ASSI { 412} (resid 51 and name HA) (resid 51 and name HN) 2.481 0.664 0.992 peak 412 weight 1.00000E+00 volume 1.67969E+06 ppm1 8.349 ppm2 4.824
ASSI { 410} (resid 51 and name HA) (resid 52 and name HN) 1.904 0.104 0.761 peak 410 weight 1.00000E+00 volume 8.22960E+06 ppm1 7.584 ppm2 4.841
ASSI { 874} (resid 51 and name HN) (resid 68 and name HB1) 1.887 0.087 1.755 peak 874 weight 1.00000E+00 volume 8.67127E+06 ppm1 8.346 ppm2 2.455
OR { 874} (resid 51 and name HN) (resid 51 and name HB2)
ASSI { 407} (resid 52 and name HN) (resid 52 and name HB1) 2.211 0.411 1.885 peak 407 weight 1.00000E+00 volume 3.34876E+06 ppm1 7.587 ppm2 1.476
ASSI { 408} (resid 52 and name HN) (resid 52 and name HG1) 2.630 0.709 2.052 peak 408 weight 1.00000E+00 volume 1.18425E+06 ppm1 7.583 ppm2 1.253
ASSI { 409} (resid 52 and name HN) (resid 52 and name HA) 2.305 0.505 0.922 peak 409 weight 1.00000E+00 volume 2.61316E+06 ppm1 7.583 ppm2 4.482
ASSI { 394} (resid 52 and name HA) (resid 53 and name HN) 1.813 0.013 0.725 peak 394 weight 1.00000E+00 volume 1.65200E+05 ppm1 8.803 ppm2 4.468
ASSI { 397} (resid 52 and name HB1) (resid 53 and name HN) 2.398 0.598 1.959 peak 397 weight 1.00000E+00 volume 6.83216E+04 ppm1 8.803 ppm2 1.566
ASSI { 398} (resid 52 and name HG2) (resid 53 and name HN) 2.666 0.72 2.066 peak 398 weight 1.00000E+00 volume 1.09209E+06 ppm1 8.804 ppm2 1.189
ASSI { 258} (resid 52 and name HN) (resid 68 and name HN) 2.934 0.8 1.173 peak 258 weight 1.00000E+00 volume 2.27560E+05 ppm1 8.886 ppm2 7.579
ASSI { 405} (resid 52 and name HN) (resid 68 and name HG2) 3.096 0.849 2.239 peak 405 weight 1.00000E+00 volume 4.44592E+05 ppm1 7.593 ppm2 2.934
ASSI { 406} (resid 52 and name HN) (resid 68 and name HB1) 2.428 0.628 1.971 peak 406 weight 1.00000E+00 volume 1.55283E+05 ppm1 7.585 ppm2 2.471
ASSI { 390} (resid 53 and name HD21) (resid 53 and name HN) 2.495 0.668 0.998 peak 390 weight 1.00000E+00 volume 1.62424E+06 ppm1 8.805 ppm2 7.605
OR { 390} (resid 52 and name HN) (resid 53 and name HN)
ASSI { 395} (resid 53 and name HB1) (resid 53 and name HN) 2.348 0.548 1.939 peak 395 weight 1.00000E+00 volume 8.59526E+04 ppm1 8.803 ppm2 2.568
ASSI { 396} (resid 53 and name HB2) (resid 53 and name HN) 2.578 0.693 2.031 peak 396 weight 1.00000E+00 volume 5.67363E+04 ppm1 8.804 ppm2 2.108
ASSI { 399} (resid 53 and name HD21) (resid 53 and name HD22) 1.849 0.049 0.740 peak 399 weight 1.00000E+00 volume 9.78752E+06 ppm1 7.577 ppm2 7.231
ASSI { 403} (resid 53 and name HB2) (resid 53 and name HD21) 2.905 0.792 2.162 peak 403 weight 1.00000E+00 volume 7.22012E+04 ppm1 7.575 ppm2 2.099
ASSI { 404} (resid 53 and name HB2) (resid 53 and name HD22) 3.279 0.904 2.312 peak 404 weight 1.00000E+00 volume 2.44618E+04 ppm1 7.228 ppm2 2.118
ASSI { 916} (resid 53 and name HA) (resid 54 and name HN) 2.006 0.206 0.803 peak 916 weight 1.00000E+00 volume 2.25866E+05 ppm1 9.211 ppm2 5.668
ASSI { 919} (resid 53 and name HB1) (resid 54 and name HN) 3.106 0.852 2.242 peak 919 weight 1.00000E+00 volume 4.36112E+05 ppm1 9.214 ppm2 2.559
ASSI { 920} (resid 53 and name HB2) (resid 54 and name HN) 2.334 0.534 1.934 peak 920 weight 1.00000E+00 volume 2.42134E+06 ppm1 9.210 ppm2 2.101
ASSI { 388} (resid 54 and name HD1) (resid 54 and name HN) 2.888 0.786 1.155 peak 388 weight 1.00000E+00 volume 6.75284E+05 ppm1 9.214 ppm2 6.660
ASSI { 917} (resid 54 and name HA) (resid 54 and name HN) 2.906 0.792 1.163 peak 917 weight 1.00000E+00 volume -9.54311E+03 ppm1 9.211 ppm2 4.738
ASSI { 373} (resid 54 and name HN) (resid 55 and name HN) 4.977 1.413 0.023 peak 373 weight 1.00000E+00 volume 1.66552E+05 ppm1 9.560 ppm2 9.291
ASSI { 379} (resid 54 and name HA) (resid 55 and name HN) 2.338 0.538 0.935 peak 379 weight 1.00000E+00 volume 4.39382E+05 ppm1 9.564 ppm2 4.662
ASSI { 382} (resid 54 and name HB2) (resid 55 and name HN) 2.961 0.808 2.184 peak 382 weight 1.00000E+00 volume 1.44471E+05 ppm1 9.558 ppm2 2.273
ASSI { 27} (resid 54 and name HZ3) (resid 92 and name HN) 2.597 0.699 1.039 peak 27 weight 1.00000E+00 volume 1.14785E+05 ppm1 9.123 ppm2 7.121
ASSI { 378} (resid 55 and name HA1) (resid 55 and name HN) 2.859 0.778 1.144 peak 378 weight 1.00000E+00 volume 1.57565E+05 ppm1 9.560 ppm2 5.151
ASSI { 381} (resid 55 and name HA2) (resid 55 and name HN) 2.495 0.668 0.998 peak 381 weight 1.00000E+00 volume 2.61180E+05 ppm1 9.559 ppm2 3.276
ASSI { 368} (resid 55 and name HA2) (resid 56 and name HN) 2.465 0.659 0.986 peak 368 weight 1.00000E+00 volume 1.74753E+06 ppm1 8.678 ppm2 3.268
ASSI { 282} (resid 55 and name HA2) (resid 66 and name HN) 3.117 0.855 1.247 peak 282 weight 1.00000E+00 volume 3.59905E+04 ppm1 8.850 ppm2 3.219
ASSI { 367} (resid 56 and name HA) (resid 56 and name HN) 3.350 0.925 1.340 peak 367 weight 1.00000E+00 volume 2.77122E+05 ppm1 8.678 ppm2 4.913
ASSI { 369} (resid 56 and name HG12) (resid 56 and name HN) 2.358 0.558 1.943 peak 369 weight 1.00000E+00 volume 2.27898E+06 ppm1 8.680 ppm2 1.925
ASSI { 370} (resid 56 and name HG11) (resid 56 and name HN) 3.167 0.87 2.267 peak 370 weight 1.00000E+00 volume 3.88430E+05 ppm1 8.680 ppm2 1.291
ASSI { 371} (resid 56 and name HD1#) (resid 56 and name HN) 2.474 0.662 2.49 peak 371 weight 1.00000E+00 volume 1.70711E+06 ppm1 8.673 ppm2 0.918
ASSI { 359} (resid 56 and name HA) (resid 57 and name HN) 2.438 0.638 0.975 peak 359 weight 1.00000E+00 volume 5.10748E+05 ppm1 9.753 ppm2 4.852
ASSI { 362} (resid 56 and name HG12) (resid 57 and name HN) 3.269 0.901 2.308 peak 362 weight 1.00000E+00 volume 5.64959E+04 ppm1 9.752 ppm2 1.924
ASSI { 363} (resid 56 and name HG11) (resid 57 and name HN) 3.412 0.944 2.365 peak 363 weight 1.00000E+00 volume 6.20187E+04 ppm1 9.759 ppm2 1.264
ASSI { 302} (resid 56 and name HG12) (resid 64 and name HN) 2.615 0.704 2.046 peak 302 weight 1.00000E+00 volume 1.46159E+05 ppm1 7.421 ppm2 1.924
ASSI { 303} (resid 56 and name HD1#) (resid 64 and name HN) 2.071 0.271 2.329 peak 303 weight 1.00000E+00 volume 3.87834E+05 ppm1 7.422 ppm2 0.919
ASSI { 365} (resid 56 and name HN) (resid 64 and name HN) 2.887 0.786 1.155 peak 365 weight 1.00000E+00 volume 6.76143E+05 ppm1 8.671 ppm2 7.403
ASSI { 377} (resid 57 and name HE#) (resid 55 and name HN) 2.745 0.743 3.498 peak 377 weight 1.00000E+00 volume 9.91762E+04 ppm1 9.562 ppm2 7.197
ASSI { 356} (resid 57 and name HD#) (resid 57 and name HN) 2.784 0.755 3.514 peak 356 weight 1.00000E+00 volume 2.29039E+05 ppm1 9.749 ppm2 7.123
ASSI { 361} (resid 57 and name HB2) (resid 57 and name HN) 3.410 0.943 2.364 peak 361 weight 1.00000E+00 volume 2.49082E+05 ppm1 9.758 ppm2 2.562
ASSI { 915} (resid 57 and name HA) (resid 58 and name HN) 2.201 0.401 0.881 peak 915 weight 1.00000E+00 volume 5.46780E+05 ppm1 9.202 ppm2 5.450
ASSI { 307} (resid 57 and name HA) (resid 63 and name HN) 2.718 0.736 1.087 peak 307 weight 1.00000E+00 volume 9.70735E+05 ppm1 8.960 ppm2 5.420
ASSI { 921} (resid 58 and name HG1#) (resid 58 and name HN) 2.181 0.381 1.873 peak 921 weight 1.00000E+00 volume 3.63538E+06 ppm1 9.208 ppm2 0.937
OR { 921} (resid 58 and name HG2#) (resid 58 and name HN)
ASSI { 334} (resid 58 and name HG2#) (resid 59 and name HN) 2.670 0.721 2.068 peak 334 weight 1.00000E+00 volume 1.08198E+06 ppm1 9.688 ppm2 0.995
ASSI { 908} (resid 58 and name HN) (resid 61 and name HN) 2.875 0.783 1.150 peak 908 weight 1.00000E+00 volume -1.87907E+04 ppm1 7.904 ppm2 9.243
ASSI { 927} (resid 58 and name HG2#) (resid 88 and name HN) 3.258 0.897 2.303 peak 927 weight 1.00000E+00 volume 3.31373E+04 ppm1 8.394 ppm2 1.014
ASSI { 333} (resid 59 and name HN) (resid 58 and name HA) 2.213 0.413 0.885 peak 333 weight 1.00000E+00 volume 3.33163E+06 ppm1 9.689 ppm2 4.754
ASSI { 335} (resid 59 and name HN) (resid 59 and name HB2) 2.850 0.775 2.14 peak 335 weight 1.00000E+00 volume 7.30593E+05 ppm1 9.684 ppm2 3.110
ASSI { 337} (resid 60 and name HN) (resid 59 and name HN) 2.881 0.784 1.152 peak 337 weight 1.00000E+00 volume 6.85020E+05 ppm1 9.682 ppm2 9.304
ASSI { 932} (resid 61 and name HN) (resid 60 and name HA1) 3.234 0.89 1.294 peak 932 weight 1.00000E+00 volume 3.42517E+05 ppm1 7.905 ppm2 3.676
ASSI { 907} (resid 61 and name HB1) (resid 61 and name HN) 2.261 0.461 1.904 peak 907 weight 1.00000E+00 volume 2.93401E+06 ppm1 7.908 ppm2 2.106
ASSI { 318} (resid 62 and name HN) (resid 61 and name HB1) 2.897 0.789 2.159 peak 318 weight 1.00000E+00 volume 2.54756E+04 ppm1 8.938 ppm2 2.101
ASSI { 316} (resid 62 and name HA) (resid 62 and name HN) 3.023 0.827 1.209 peak 316 weight 1.00000E+00 volume 5.13157E+05 ppm1 8.937 ppm2 3.664
ASSI { 319} (resid 62 and name HB1) (resid 62 and name HN) 2.413 0.613 1.965 peak 319 weight 1.00000E+00 volume 1.23933E+05 ppm1 8.938 ppm2 1.733
ASSI { 320} (resid 62 and name HB2) (resid 62 and name HN) 2.452 0.652 1.981 peak 320 weight 1.00000E+00 volume 1.80289E+06 ppm1 8.939 ppm2 1.305
ASSI { 906} (resid 62 and name HG2) (resid 62 and name HN) 3.795 1.059 2.205 peak 906 weight 1.00000E+00 volume 1.31088E+05 ppm1 8.938 ppm2 0.545
ASSI { 309} (resid 62 and name HA) (resid 63 and name HN) 2.118 0.318 0.847 peak 309 weight 1.00000E+00 volume 1.16968E+06 ppm1 8.957 ppm2 3.662
ASSI { 305} (resid 63 and name HN) (resid 56 and name HN) 4.285 1.206 0.715 peak 305 weight 1.00000E+00 volume 6.32710E+04 ppm1 8.958 ppm2 8.582
ASSI { 308} (resid 63 and name HN) (resid 63 and name HA) 2.856 0.777 1.142 peak 308 weight 1.00000E+00 volume 7.21572E+05 ppm1 8.959 ppm2 4.575
ASSI { 310} (resid 63 and name HB) (resid 63 and name HN) 3.159 0.868 1.264 peak 310 weight 1.00000E+00 volume 2.06607E+05 ppm1 8.959 ppm2 2.277
ASSI { 311} (resid 63 and name HN) (resid 63 and name HG1#) 2.099 0.299 1.839 peak 311 weight 1.00000E+00 volume 7.29048E+05 ppm1 8.956 ppm2 0.930
ASSI { 297} (resid 63 and name HN) (resid 64 and name HN) 2.173 0.373 0.869 peak 297 weight 1.00000E+00 volume 7.29914E+05 ppm1 7.422 ppm2 8.947
ASSI { 298} (resid 64 and name HD#) (resid 64 and name HN) 2.664 0.719 3.465 peak 298 weight 1.00000E+00 volume 2.53108E+05 ppm1 7.422 ppm2 7.026
ASSI { 301} (resid 64 and name HB2) (resid 64 and name HN) 2.631 0.709 2.052 peak 301 weight 1.00000E+00 volume 1.37823E+05 ppm1 7.423 ppm2 2.244
ASSI { 934} (resid 64 and name HA) (resid 64 and name HN) 2.759 0.748 1.104 peak 934 weight 1.00000E+00 volume 1.67395E+05 ppm1 7.419 ppm2 4.750
ASSI { 294} (resid 64 and name HB1) (resid 65 and name HN) 3.597 0.999 2.403 peak 294 weight 1.00000E+00 volume 1.80830E+05 ppm1 6.896 ppm2 3.399
ASSI { 296} (resid 64 and name HB2) (resid 65 and name HN) 3.933 1.1 2.067 peak 296 weight 1.00000E+00 volume 1.05874E+05 ppm1 6.892 ppm2 2.229
ASSI { 278} (resid 64 and name HE#) (resid 66 and name HN) 3.637 1.011 3.763 peak 278 weight 1.00000E+00 volume 1.69260E+05 ppm1 8.851 ppm2 6.754
ASSI { 384} (resid 65 and name HG2#) (resid 55 and name HN) 2.426 0.626 2.471 peak 384 weight 1.00000E+00 volume 1.92007E+06 ppm1 9.558 ppm2 0.933
OR { 384} (resid 94 and name HG2#) (resid 55 and name HN)
ASSI { 366} (resid 65 and name HA) (resid 56 and name HN) 2.190 0.39 0.876 peak 366 weight 1.00000E+00 volume 3.54649E+06 ppm1 8.682 ppm2 5.218
ASSI { 872} (resid 65 and name HN) (resid 64 and name HA) 2.414 0.614 0.966 peak 872 weight 1.00000E+00 volume 1.97992E+06 ppm1 6.892 ppm2 4.709
ASSI { 292} (resid 65 and name HA) (resid 65 and name HN) 2.978 0.813 1.191 peak 292 weight 1.00000E+00 volume 1.05247E+04 ppm1 6.892 ppm2 5.289
ASSI { 293} (resid 65 and name HB) (resid 65 and name HN) 2.877 0.783 1.151 peak 293 weight 1.00000E+00 volume 6.91353E+05 ppm1 6.895 ppm2 3.791
ASSI { 295} (resid 65 and name HG2#) (resid 65 and name HN) 3.047 0.834 2.719 peak 295 weight 1.00000E+00 volume 4.89316E+05 ppm1 6.894 ppm2 1.006
ASSI { 281} (resid 65 and name HB) (resid 66 and name HN) 2.925 0.798 1.170 peak 281 weight 1.00000E+00 volume -8.25346E+03 ppm1 8.851 ppm2 3.799
ASSI { 387} (resid 66 and name HN) (resid 54 and name HN) 2.347 0.547 0.939 peak 387 weight 1.00000E+00 volume 3.06566E+04 ppm1 9.214 ppm2 8.866
ASSI { 279} (resid 66 and name HN) (resid 65 and name HA) 2.108 0.308 0.843 peak 279 weight 1.00000E+00 volume -3.16100E+04 ppm1 8.850 ppm2 5.268
ASSI { 283} (resid 66 and name HN) (resid 65 and name HG2#) 2.454 0.654 2.482 peak 283 weight 1.00000E+00 volume -2.36737E+04 ppm1 8.850 ppm2 1.004
ASSI { 277} (resid 66 and name HD#) (resid 66 and name HN) 2.807 0.762 3.523 peak 277 weight 1.00000E+00 volume 8.69576E+03 ppm1 8.851 ppm2 6.937
ASSI { 280} (resid 66 and name HA) (resid 66 and name HN) 2.731 0.739 1.092 peak 280 weight 1.00000E+00 volume 3.21086E+04 ppm1 8.849 ppm2 5.027
ASSI { 268} (resid 66 and name HD#) (resid 67 and name HN) 3.276 0.903 3.71 peak 268 weight 1.00000E+00 volume 1.00848E+05 ppm1 8.874 ppm2 6.991
ASSI { 270} (resid 66 and name HA) (resid 67 and name HN) 2.081 0.281 0.832 peak 270 weight 1.00000E+00 volume 1.45493E+06 ppm1 8.875 ppm2 5.026
ASSI { 271} (resid 66 and name HB1) (resid 67 and name HN) 2.670 0.721 2.068 peak 271 weight 1.00000E+00 volume 2.29477E+05 ppm1 8.874 ppm2 3.236
ASSI { 272} (resid 66 and name HB2) (resid 67 and name HN) 2.427 0.627 1.971 peak 272 weight 1.00000E+00 volume 5.24581E+05 ppm1 8.872 ppm2 3.005
ASSI { 211} (resid 66 and name HA) (resid 72 and name HN) 3.082 0.845 1.233 peak 211 weight 1.00000E+00 volume 1.00693E+04 ppm1 8.487 ppm2 4.955
OR { 211} (resid 46 and name HA1) (resid 72 and name HN)
ASSI { 269} (resid 67 and name HN) (resid 67 and name HA) 2.950 0.805 1.180 peak 269 weight 1.00000E+00 volume 1.91177E+05 ppm1 8.871 ppm2 5.738
ASSI { 273} (resid 67 and name HN) (resid 67 and name HB2) 2.129 0.329 1.851 peak 273 weight 1.00000E+00 volume 9.19187E+05 ppm1 8.871 ppm2 2.740
ASSI { 440} (resid 48 and name HB2) (resid 48 and name HN) 2.781 0.754 1.113 peak 440 weight 1.00000E+00 volume 8.46156E+05 ppm1 8.304 ppm2 4.190
ASSI { 262} (resid 68 and name HN) (resid 67 and name HA) 2.130 0.33 0.852 peak 262 weight 1.00000E+00 volume 8.41478E+05 ppm1 8.885 ppm2 5.729
ASSI { 265} (resid 68 and name HN) (resid 67 and name HB2) 2.807 0.762 2.123 peak 265 weight 1.00000E+00 volume 8.00215E+05 ppm1 8.883 ppm2 2.738
ASSI { 263} (resid 68 and name HA) (resid 68 and name HN) 2.687 0.726 1.075 peak 263 weight 1.00000E+00 volume 3.05933E+05 ppm1 8.884 ppm2 4.203
ASSI { 264} (resid 68 and name HN) (resid 68 and name HG2) 2.306 0.506 1.923 peak 264 weight 1.00000E+00 volume 5.78412E+05 ppm1 8.883 ppm2 2.921
ASSI { 266} (resid 68 and name HN) (resid 68 and name HB1) 2.168 0.368 1.867 peak 266 weight 1.00000E+00 volume 3.77547E+06 ppm1 8.884 ppm2 2.472
ASSI { 267} (resid 68 and name HN) (resid 68 and name HB2) 2.412 0.612 1.965 peak 267 weight 1.00000E+00 volume 2.20620E+05 ppm1 8.885 ppm2 2.311
ASSI { 248} (resid 68 and name HA) (resid 69 and name HN) 3.091 0.847 1.237 peak 248 weight 1.00000E+00 volume -2.25373E+04 ppm1 8.975 ppm2 4.206
ASSI { 251} (resid 68 and name HB1) (resid 69 and name HN) 2.939 0.802 2.176 peak 251 weight 1.00000E+00 volume 6.07698E+05 ppm1 8.977 ppm2 2.462
ASSI { 250} (resid 69 and name HN) (resid 67 and name HB2) 3.345 0.924 2.338 peak 250 weight 1.00000E+00 volume 2.79531E+05 ppm1 8.978 ppm2 2.740
ASSI { 249} (resid 69 and name HN) (resid 68 and name HG2) 4.665 1.32 1.335 peak 249 weight 1.00000E+00 volume 1.02066E+04 ppm1 8.978 ppm2 2.923
ASSI { 246} (resid 69 and name HN) (resid 69 and name HA) 2.608 0.702 1.043 peak 246 weight 1.00000E+00 volume 1.24547E+06 ppm1 8.975 ppm2 4.655
ASSI { 252} (resid 69 and name HG2) (resid 69 and name HN) 2.057 0.257 1.823 peak 252 weight 1.00000E+00 volume 5.17072E+06 ppm1 8.975 ppm2 1.772
ASSI { 253} (resid 69 and name HN) (resid 69 and name HD2) 2.476 0.663 1.99 peak 253 weight 1.00000E+00 volume -1.28894E+04 ppm1 8.975 ppm2 2.000
ASSI { 228} (resid 69 and name HN) (resid 70 and name HN) 2.319 0.519 0.928 peak 228 weight 1.00000E+00 volume 1.88116E+04 ppm1 8.041 ppm2 8.973
ASSI { 233} (resid 70 and name HN) (resid 67 and name HB2) 3.043 0.833 2.217 peak 233 weight 1.00000E+00 volume -1.73804E+04 ppm1 8.038 ppm2 2.733
ASSI { 229} (resid 70 and name HN) (resid 70 and name HA) 2.250 0.45 0.900 peak 229 weight 1.00000E+00 volume -5.57108E+03 ppm1 8.040 ppm2 4.474
ASSI { 230} (resid 70 and name HN) (resid 70 and name HB1) 2.096 0.296 1.839 peak 230 weight 1.00000E+00 volume 2.89011E+04 ppm1 8.040 ppm2 4.293
ASSI { 232} (resid 70 and name HN) (resid 70 and name HB2) 2.339 0.539 1.936 peak 232 weight 1.00000E+00 volume -3.53930E+04 ppm1 8.041 ppm2 4.094
ASSI { 222} (resid 71 and name HB) (resid 71 and name HN) 1.882 0.082 1.753 peak 222 weight 1.00000E+00 volume 8.82029E+06 ppm1 8.371 ppm2 4.477
ASSI { 224} (resid 71 and name HA) (resid 71 and name HN) 2.410 0.61 0.964 peak 224 weight 1.00000E+00 volume 1.83867E+05 ppm1 8.371 ppm2 3.828
ASSI { 225} (resid 71 and name HG2#) (resid 71 and name HN) 2.044 0.244 2.317 peak 225 weight 1.00000E+00 volume 5.37838E+06 ppm1 8.370 ppm2 1.201
ASSI { 212} (resid 71 and name HB) (resid 72 and name HN) 2.869 0.781 1.148 peak 212 weight 1.00000E+00 volume 7.02182E+05 ppm1 8.487 ppm2 4.541
ASSI { 204} (resid 71 and name HB) (resid 73 and name HN) 2.696 0.729 1.078 peak 204 weight 1.00000E+00 volume 1.02009E+06 ppm1 8.733 ppm2 4.480
ASSI { 869} (resid 72 and name HG1#) (resid 72 and name HN) 2.038 0.238 1.815 peak 869 weight 1.00000E+00 volume 5.45999E+06 ppm1 8.486 ppm2 1.176
ASSI { 870} (resid 72 and name HG2#) (resid 72 and name HN) 2.083 0.283 1.333 peak 870 weight 1.00000E+00 volume 4.79358E+06 ppm1 8.485 ppm2 1.020
ASSI { 207} (resid 72 and name HG1#) (resid 73 and name HN) 2.243 0.443 1.897 peak 207 weight 1.00000E+00 volume 2.64508E+05 ppm1 8.736 ppm2 1.142
ASSI { 171} (resid 72 and name HA) (resid 75 and name HN) 2.375 0.575 0.950 peak 171 weight 1.00000E+00 volume 1.19474E+04 ppm1 7.771 ppm2 3.841
ASSI { 163} (resid 72 and name HA) (resid 76 and name HN) 2.461 0.658 0.984 peak 163 weight 1.00000E+00 volume 2.69424E+04 ppm1 8.336 ppm2 3.879
ASSI { 166} (resid 72 and name HG1#) (resid 76 and name HN) 2.771 0.751 2.108 peak 166 weight 1.00000E+00 volume 8.65083E+05 ppm1 8.335 ppm2 1.104
!increased bound
ASSI { 201} (resid 73 and name HN) (resid 71 and name HN) 3.080 0.844 1.8 peak 201 weight 1.00000E+00 volume 4.58460E+05 ppm1 8.734 ppm2 8.315
ASSI { 200} (resid 73 and name HN) (resid 72 and name HN) 2.806 0.762 1.122 peak 200 weight 1.00000E+00 volume 8.02389E+05 ppm1 8.734 ppm2 8.489
ASSI { 213} (resid 73 and name HA1) (resid 72 and name HN) 1.922 0.122 0.769 peak 213 weight 1.00000E+00 volume -2.24215E+04 ppm1 8.485 ppm2 3.835
OR { 213} (resid 72 and name HA) (resid 72 and name HN)
ASSI { 205} (resid 73 and name HN) (resid 73 and name HA1) 1.832 0.032 0.733 peak 205 weight 1.00000E+00 volume 1.03755E+07 ppm1 8.734 ppm2 3.823
ASSI { 206} (resid 73 and name HN) (resid 73 and name HA2) 2.875 0.783 1.150 peak 206 weight 1.00000E+00 volume 6.93319E+05 ppm1 8.732 ppm2 3.577
ASSI { 152} (resid 73 and name HA2) (resid 77 and name HN) 2.421 0.621 0.968 peak 152 weight 1.00000E+00 volume 1.94645E+06 ppm1 7.450 ppm2 3.565
ASSI { 185} (resid 74 and name HN) (resid 71 and name HB) 2.690 0.727 1.076 peak 185 weight 1.00000E+00 volume -6.08062E+03 ppm1 7.418 ppm2 4.501
ASSI { 866} (resid 74 and name HN) (resid 71 and name HN) 3.319 0.916 1.328 peak 866 weight 1.00000E+00 volume 2.92888E+05 ppm1 7.423 ppm2 8.394
ASSI { 186} (resid 74 and name HN) (resid 73 and name HA1) 2.436 0.636 0.975 peak 186 weight 1.00000E+00 volume -4.21721E+04 ppm1 7.417 ppm2 3.909
ASSI { 180} (resid 74 and name HN) (resid 73 and name HN) 2.809 0.763 1.124 peak 180 weight 1.00000E+00 volume -1.32208E+04 ppm1 7.416 ppm2 8.727
ASSI { 209} (resid 74 and name HD21) (resid 73 and name HN) 3.642 1.013 1.358 peak 209 weight 1.00000E+00 volume 9.34953E+04 ppm1 8.733 ppm2 7.766
ASSI { 182} (resid 74 and name HN) (resid 74 and name HD21) 2.633 0.71 1.053 peak 182 weight 1.00000E+00 volume 1.13429E+04 ppm1 7.418 ppm2 7.794
ASSI { 184} (resid 74 and name HA) (resid 74 and name HN) 3.335 0.921 1.334 peak 184 weight 1.00000E+00 volume -6.67112E+04 ppm1 7.416 ppm2 4.756
ASSI { 188} (resid 74 and name HB2) (resid 74 and name HN) 2.198 0.398 1.879 peak 188 weight 1.00000E+00 volume -3.03347E+04 ppm1 7.419 ppm2 3.023
ASSI { 189} (resid 74 and name HD21) (resid 74 and name HD22) 1.880 0.08 0.752 peak 189 weight 1.00000E+00 volume -5.46577E+04 ppm1 7.065 ppm2 7.738
ASSI { 196} (resid 74 and name HB2) (resid 74 and name HD22) 3.021 0.826 2.209 peak 196 weight 1.00000E+00 volume 1.52468E+04 ppm1 7.070 ppm2 3.009
ASSI { 197} (resid 74 and name HB2) (resid 74 and name HD21) 2.662 0.719 2.065 peak 197 weight 1.00000E+00 volume 4.52130E+04 ppm1 7.746 ppm2 3.025
ASSI { 868} (resid 74 and name HN) (resid 74 and name HD22) 3.138 0.861 1.255 peak 868 weight 1.00000E+00 volume 4.10393E+05 ppm1 7.418 ppm2 7.023
ASSI { 172} (resid 74 and name HB2) (resid 75 and name HN) 2.311 0.511 1.924 peak 172 weight 1.00000E+00 volume 3.64039E+04 ppm1 7.772 ppm2 3.006
ASSI { 864} (resid 74 and name HN) (resid 75 and name HN) 2.303 0.503 0.921 peak 864 weight 1.00000E+00 volume 2.62753E+06 ppm1 7.774 ppm2 7.392
ASSI { 162} (resid 74 and name HB2) (resid 77 and name HD22) 2.533 0.68 2.013 peak 162 weight 1.00000E+00 volume 7.13947E+04 ppm1 7.790 ppm2 2.917
OR { 162} (resid 77 and name HB1) (resid 77 and name HD22)
ASSI { 234} (resid 75 and name HG12) (resid 70 and name HN) 2.786 0.756 2.114 peak 234 weight 1.00000E+00 volume -4.62597E+04 ppm1 8.040 ppm2 1.751
ASSI { 174} (resid 75 and name HB) (resid 75 and name HN) 2.275 0.475 0.910 peak 174 weight 1.00000E+00 volume 2.82811E+06 ppm1 7.772 ppm2 1.468
ASSI { 176} (resid 75 and name HG11) (resid 75 and name HN) 2.336 0.536 1.934 peak 176 weight 1.00000E+00 volume 2.41126E+06 ppm1 7.771 ppm2 1.028
ASSI { 177} (resid 75 and name HD1#) (resid 75 and name HN) 2.733 0.74 2.593 peak 177 weight 1.00000E+00 volume 9.40052E+05 ppm1 7.771 ppm2 0.831
ASSI { 165} (resid 75 and name HB) (resid 76 and name HN) 2.232 0.432 0.893 peak 165 weight 1.00000E+00 volume 4.35365E+04 ppm1 8.335 ppm2 1.467
ASSI { 863} (resid 75 and name HN) (resid 76 and name HN) 2.430 0.63 0.972 peak 863 weight 1.00000E+00 volume -2.78915E+04 ppm1 8.338 ppm2 7.764
ASSI { 164} (resid 76 and name HN) (resid 76 and name HB1) 1.885 0.085 1.754 peak 164 weight 1.00000E+00 volume 1.14505E+05 ppm1 8.336 ppm2 3.561
ASSI { 153} (resid 76 and name HA) (resid 77 and name HN) 2.300 0.5 0.920 peak 153 weight 1.00000E+00 volume 4.95278E+05 ppm1 7.452 ppm2 4.468
ASSI { 155} (resid 76 and name HN) (resid 77 and name HN) 2.349 0.549 0.940 peak 155 weight 1.00000E+00 volume 2.39388E+05 ppm1 7.449 ppm2 8.388
ASSI { 159} (resid 77 and name HD22) (resid 37 and name HA) 2.981 0.814 1.192 peak 159 weight 1.00000E+00 volume 5.58564E+05 ppm1 7.791 ppm2 4.752
ASSI { 160} (resid 77 and name HD21) (resid 37 and name HA) 2.844 0.773 1.138 peak 160 weight 1.00000E+00 volume -6.81463E+04 ppm1 6.836 ppm2 4.752
ASSI { 151} (resid 77 and name HB1) (resid 77 and name HN) 1.971 0.171 1.789 peak 151 weight 1.00000E+00 volume 6.67310E+06 ppm1 7.451 ppm2 2.937
ASSI { 156} (resid 77 and name HD21) (resid 77 and name HD22) 1.975 0.175 0.790 peak 156 weight 1.00000E+00 volume 1.33463E+05 ppm1 6.835 ppm2 7.777
ASSI { 161} (resid 77 and name HB1) (resid 77 and name HD21) 3.395 0.938 2.358 peak 161 weight 1.00000E+00 volume 2.55955E+05 ppm1 6.835 ppm2 2.933
OR { 161} (resid 74 and name HB2) (resid 77 and name HD21)
ASSI { 146} (resid 77 and name HB2) (resid 78 and name HN) 2.162 0.362 1.865 peak 146 weight 1.00000E+00 volume 6.35309E+05 ppm1 8.044 ppm2 2.926
ASSI { 131} (resid 77 and name HB2) (resid 80 and name HD21) 2.706 0.732 2.082 peak 131 weight 1.00000E+00 volume 9.98546E+05 ppm1 7.818 ppm2 2.838
ASSI { 132} (resid 77 and name HB2) (resid 80 and name HD22) 2.550 0.685 2.02 peak 132 weight 1.00000E+00 volume 1.42421E+06 ppm1 7.212 ppm2 2.842
ASSI { 145} (resid 78 and name HB1) (resid 78 and name HN) 2.635 0.711 2.054 peak 145 weight 1.00000E+00 volume 3.59827E+05 ppm1 8.046 ppm2 2.289
ASSI { 148} (resid 78 and name HN) (resid 78 and name HB2) 2.143 0.343 1.857 peak 148 weight 1.00000E+00 volume 4.04383E+06 ppm1 8.044 ppm2 3.085
ASSI { 150} (resid 78 and name HA) (resid 78 and name HN) 2.053 0.253 0.821 peak 150 weight 1.00000E+00 volume 5.23629E+06 ppm1 8.046 ppm2 4.164
ASSI { 922} (resid 78 and name HB2) (resid 79 and name HN) 2.279 0.479 1.912 peak 922 weight 1.00000E+00 volume 1.79194E+05 ppm1 8.006 ppm2 3.030
OR { 922} (resid 79 and name HA) (resid 79 and name HN)
ASSI { 530} (resid 79 and name HG2#) (resid 38 and name HN) 3.735 1.041 2.765 peak 530 weight 1.00000E+00 volume 6.09282E+04 ppm1 9.339 ppm2 0.551
ASSI { 924} (resid 79 and name HN) (resid 79 and name HB) 2.055 0.255 0.822 peak 924 weight 1.00000E+00 volume 2.63490E+05 ppm1 8.009 ppm2 1.475
ASSI { 925} (resid 79 and name HG12) (resid 79 and name HN) 2.462 0.659 1.985 peak 925 weight 1.00000E+00 volume 1.14378E+05 ppm1 8.009 ppm2 0.287
ASSI { 926} (resid 79 and name HG2#) (resid 79 and name HN) 2.408 0.608 2.463 peak 926 weight 1.00000E+00 volume 8.76544E+04 ppm1 8.011 ppm2 0.468
ASSI { 122} (resid 79 and name HG2#) (resid 80 and name HN) 2.618 0.705 2.547 peak 122 weight 1.00000E+00 volume 1.27527E+05 ppm1 8.112 ppm2 0.558
ASSI { 126} (resid 79 and name HD1#) (resid 80 and name HN) 4.488 1.266 2.012 peak 126 weight 1.00000E+00 volume 4.79240E+04 ppm1 8.108 ppm2 0.370
ASSI { 103} (resid 79 and name HA) (resid 82 and name HN) 3.507 0.972 1.403 peak 103 weight 1.00000E+00 volume 2.10624E+05 ppm1 7.326 ppm2 2.960
ASSI { 136} (resid 80 and name HD21) (resid 38 and name HN) 3.105 0.851 1.242 peak 136 weight 1.00000E+00 volume 2.81276E+04 ppm1 7.824 ppm2 9.320
ASSI { 135} (resid 80 and name HD22) (resid 38 and name HN) 3.515 0.975 1.406 peak 135 weight 1.00000E+00 volume -1.68094E+04 ppm1 7.207 ppm2 9.345
ASSI { 129} (resid 80 and name HD22) (resid 76 and name HB1) 3.595 0.998 2.405 peak 129 weight 1.00000E+00 volume 4.02242E+03 ppm1 7.219 ppm2 3.563
ASSI { 130} (resid 80 and name HD21) (resid 76 and name HB1) 3.899 1.09 2.101 peak 130 weight 1.00000E+00 volume 7.12131E+03 ppm1 7.816 ppm2 3.555
ASSI { 118} (resid 80 and name HB1) (resid 80 and name HN) 2.001 0.201 1.801 peak 118 weight 1.00000E+00 volume 6.09365E+06 ppm1 8.109 ppm2 2.860
ASSI { 127} (resid 80 and name HD21) (resid 80 and name HD22) 2.049 0.249 0.820 peak 127 weight 1.00000E+00 volume 5.29467E+06 ppm1 7.212 ppm2 7.827
ASSI { 896} (resid 80 and name HA) (resid 80 and name HN) 2.321 0.521 0.928 peak 896 weight 1.00000E+00 volume 1.94983E+05 ppm1 8.107 ppm2 4.660
ASSI { 119} (resid 80 and name HN) (resid 81 and name HG1) 2.248 0.448 1.899 peak 119 weight 1.00000E+00 volume 2.06945E+05 ppm1 8.111 ppm2 1.469
OR { 119} (resid 37 and name HB2) (resid 80 and name HN)
ASSI { 113} (resid 81 and name HA) (resid 81 and name HN) 2.554 0.686 1.022 peak 113 weight 1.00000E+00 volume 1.41024E+06 ppm1 7.868 ppm2 4.130
ASSI { 114} (resid 81 and name HE1) (resid 81 and name HN) 2.817 0.765 2.127 peak 114 weight 1.00000E+00 volume 7.83805E+05 ppm1 7.872 ppm2 2.845
ASSI { 115} (resid 81 and name HB1) (resid 81 and name HN) 2.177 0.377 1.871 peak 115 weight 1.00000E+00 volume 4.08986E+04 ppm1 7.870 ppm2 1.928
ASSI { 108} (resid 81 and name HB1) (resid 82 and name HN) 2.172 0.372 1.869 peak 108 weight 1.00000E+00 volume 3.72643E+06 ppm1 7.319 ppm2 1.954
ASSI { 109} (resid 82 and name HN) (resid 81 and name HG1) 2.708 0.732 2.083 peak 109 weight 1.00000E+00 volume 9.93456E+05 ppm1 7.324 ppm2 1.528
ASSI { 111} (resid 82 and name HN) (resid 81 and name HN) 2.568 0.69 1.027 peak 111 weight 1.00000E+00 volume -2.09056E+04 ppm1 7.869 ppm2 7.309
ASSI { 104} (resid 82 and name HB1) (resid 82 and name HN) 1.971 0.171 1.789 peak 104 weight 1.00000E+00 volume 6.67195E+06 ppm1 7.322 ppm2 1.750
ASSI { 105} (resid 82 and name HB2) (resid 82 and name HN) 2.551 0.685 2.021 peak 105 weight 1.00000E+00 volume 1.42056E+06 ppm1 7.320 ppm2 1.377
ASSI { 857} (resid 82 and name HA) (resid 82 and name HN) 2.339 0.539 0.935 peak 857 weight 1.00000E+00 volume 2.39489E+06 ppm1 7.322 ppm2 4.097
ASSI { 92} (resid 82 and name HB1) (resid 83 and name HN) 2.826 0.768 2.13 peak 92 weight 1.00000E+00 volume 7.68835E+05 ppm1 7.515 ppm2 1.826
ASSI { 93} (resid 82 and name HB2) (resid 83 and name HN) 4.166 1.17 1.834 peak 93 weight 1.00000E+00 volume -6.16831E+03 ppm1 7.515 ppm2 1.390
ASSI { 85} (resid 82 and name HB1) (resid 84 and name HN) 2.351 0.551 1.941 peak 85 weight 1.00000E+00 volume 4.98632E+04 ppm1 9.272 ppm2 1.811
ASSI { 95} (resid 83 and name HN) (resid 81 and name HA) 3.366 0.93 1.346 peak 95 weight 1.00000E+00 volume 2.69404E+05 ppm1 7.519 ppm2 4.198
ASSI { 110} (resid 83 and name HN) (resid 81 and name HN) 2.937 0.801 1.175 peak 110 weight 1.00000E+00 volume 6.10746E+05 ppm1 7.866 ppm2 7.472
ASSI { 88} (resid 83 and name HN) (resid 83 and name HA) 2.064 0.264 0.826 peak 88 weight 1.00000E+00 volume 3.01466E+04 ppm1 7.513 ppm2 4.400
ASSI { 90} (resid 83 and name HN) (resid 83 and name HB1) 2.838 0.771 2.135 peak 90 weight 1.00000E+00 volume 7.49628E+05 ppm1 7.513 ppm2 3.028
ASSI { 91} (resid 83 and name HN) (resid 83 and name HB2) 2.937 0.801 2.175 peak 91 weight 1.00000E+00 volume -9.62259E+03 ppm1 7.513 ppm2 2.657
ASSI { 97} (resid 83 and name HD21) (resid 83 and name HD22) 1.800 0.00 0.711 peak 97 weight 1.00000E+00 volume 1.16479E+07 ppm1 6.613 ppm2 7.348
ASSI { 77} (resid 83 and name HN) (resid 84 and name HN) 2.909 0.793 1.164 peak 77 weight 1.00000E+00 volume 1.36472E+04 ppm1 9.273 ppm2 7.489
ASSI { 96} (resid 83 and name HN) (resid 84 and name HD1#) 5.000 1.42 1.5 peak 96 weight 1.00000E+00 volume 1.59847E+03 ppm1 7.512 ppm2 0.844
!increased 1A
ASSI { 555} (resid 84 and name HB) (resid 35 and name HN) 2.500 0.67 2.000 peak 555 weight 1.00000E+00 volume 1.60527E+06 ppm1 7.817 ppm2 1.751
OR { 555} (resid 36 and name HB1) (resid 35 and name HN)
!increased 1A
ASSI { 879} (resid 84 and name HB) (resid 36 and name HN) 2.209 0.409 1.884 peak 879 weight 1.00000E+00 volume -2.19031E+04 ppm1 8.530 ppm2 1.867
ASSI { 78} (resid 84 and name HN) (resid 83 and name HA) 2.514 0.674 1.006 peak 78 weight 1.00000E+00 volume 5.40535E+04 ppm1 9.269 ppm2 4.386
ASSI { 80} (resid 84 and name HA) (resid 84 and name HN) 3.042 0.832 1.217 peak 80 weight 1.00000E+00 volume 3.85102E+04 ppm1 9.271 ppm2 3.679
ASSI { 84} (resid 84 and name HN) (resid 84 and name HG12) 2.474 0.662 1.99 peak 84 weight 1.00000E+00 volume 6.26533E+04 ppm1 9.274 ppm2 0.886
ASSI { 71} (resid 84 and name HG12) (resid 85 and name HN) 2.844 0.773 2.137 peak 71 weight 1.00000E+00 volume 7.40757E+05 ppm1 8.157 ppm2 0.971
ASSI { 75} (resid 84 and name HA) (resid 85 and name HN) 2.127 0.327 0.851 peak 75 weight 1.00000E+00 volume 4.22584E+06 ppm1 8.158 ppm2 3.676
ASSI { 72} (resid 85 and name HN) (resid 85 and name HG1) 2.935 0.8 2.174 peak 72 weight 1.00000E+00 volume 6.13231E+05 ppm1 8.157 ppm2 1.398
ASSI { 73} (resid 85 and name HN) (resid 85 and name HB2) 2.461 0.658 1.984 peak 73 weight 1.00000E+00 volume 1.76525E+06 ppm1 8.159 ppm2 1.686
ASSI { 76} (resid 85 and name HN) (resid 85 and name HA) 2.915 0.794 1.166 peak 76 weight 1.00000E+00 volume 6.38664E+05 ppm1 8.157 ppm2 5.295
ASSI { 64} (resid 85 and name HA) (resid 86 and name HN) 2.167 0.367 0.867 peak 64 weight 1.00000E+00 volume 5.11674E+05 ppm1 8.507 ppm2 5.277
ASSI { 65} (resid 86 and name HN) (resid 86 and name HA1) 2.983 0.815 1.193 peak 65 weight 1.00000E+00 volume 1.25139E+05 ppm1 8.509 ppm2 4.287
ASSI { 66} (resid 86 and name HN) (resid 87 and name HD2) 2.810 0.763 2.124 peak 66 weight 1.00000E+00 volume 1.47955E+05 ppm1 8.508 ppm2 3.477
ASSI { 68} (resid 86 and name HN) (resid 87 and name HG2) 2.482 0.665 1.993 peak 68 weight 1.00000E+00 volume 1.54302E+05 ppm1 8.511 ppm2 1.750
OR { 68} (resid 85 and name HB2) (resid 86 and name HN)
ASSI { 797} (resid 88 and name HB2) (resid 9 and name HN) 3.105 0.852 2.242 peak 797 weight 1.00000E+00 volume 1.28271E+04 ppm1 8.261 ppm2 3.120
ASSI { 60} (resid 88 and name HN) (resid 59 and name HN) 3.117 0.855 1.247 peak 60 weight 1.00000E+00 volume 3.24302E+05 ppm1 8.401 ppm2 9.717
ASSI { 59} (resid 88 and name HB2) (resid 88 and name HN) 2.220 0.42 1.888 peak 59 weight 1.00000E+00 volume 3.27134E+06 ppm1 8.400 ppm2 3.113
ASSI { 894} (resid 88 and name HD#) (resid 88 and name HN) 2.616 0.705 3.447 peak 894 weight 1.00000E+00 volume 8.10877E+04 ppm1 8.401 ppm2 7.123
ASSI { 51} (resid 88 and name HA) (resid 89 and name HN) 2.408 0.608 0.963 peak 51 weight 1.00000E+00 volume 2.00972E+06 ppm1 9.678 ppm2 4.480
ASSI { 364} (resid 89 and name HG2#) (resid 57 and name HN) 2.685 0.726 2.574 peak 364 weight 1.00000E+00 volume 1.04486E+06 ppm1 9.750 ppm2 0.830
OR { 364} (resid 57 and name HN) (resid 56 and name HG2#)
ASSI { 50} (resid 89 and name HG12) (resid 89 and name HN) 2.422 0.622 1.969 peak 50 weight 1.00000E+00 volume 1.93893E+06 ppm1 9.679 ppm2 1.557
ASSI { 52} (resid 89 and name HN) (resid 89 and name HA) 2.710 0.733 1.084 peak 52 weight 1.00000E+00 volume 9.89314E+05 ppm1 9.679 ppm2 5.108
ASSI { 930} (resid 89 and name HG11) (resid 89 and name HN) 2.710 0.733 2.084 peak 930 weight 1.00000E+00 volume 9.89971E+05 ppm1 9.672 ppm2 0.827
ASSI { 43} (resid 90 and name HN) (resid 56 and name HG2#) 2.378 0.578 2.451 peak 43 weight 1.00000E+00 volume 2.13535E+04 ppm1 9.275 ppm2 0.838
ASSI { 355} (resid 90 and name HN) (resid 57 and name HN) 3.098 0.849 1.239 peak 355 weight 1.00000E+00 volume 4.43237E+05 ppm1 9.757 ppm2 9.298
ASSI { 39} (resid 90 and name HN) (resid 89 and name HA) 2.178 0.378 0.871 peak 39 weight 1.00000E+00 volume 8.47804E+04 ppm1 9.276 ppm2 5.024
ASSI { 44} (resid 90 and name HN) (resid 89 and name HG2#) 2.537 0.681 2.515 peak 44 weight 1.00000E+00 volume 3.91634E+04 ppm1 9.278 ppm2 0.741
ASSI { 41} (resid 90 and name HB2) (resid 90 and name HN) 2.610 0.703 2.044 peak 41 weight 1.00000E+00 volume 1.23811E+06 ppm1 9.276 ppm2 2.009
ASSI { 851} (resid 90 and name HA) (resid 90 and name HN) 3.040 0.832 1.216 peak 851 weight 1.00000E+00 volume 4.96258E+05 ppm1 9.269 ppm2 4.682
ASSI { 31} (resid 90 and name HB2) (resid 91 and name HN) 2.227 0.427 1.891 peak 31 weight 1.00000E+00 volume 2.10586E+05 ppm1 8.826 ppm2 2.012
OR { 31} (resid 91 and name HB) (resid 91 and name HN)
ASSI { 848} (resid 90 and name HA) (resid 91 and name HN) 2.275 0.475 0.910 peak 848 weight 1.00000E+00 volume 2.82237E+06 ppm1 8.830 ppm2 4.663
ASSI { 28} (resid 91 and name HD1#) (resid 91 and name HN) 2.697 0.729 2.579 peak 28 weight 1.00000E+00 volume 7.96661E+04 ppm1 8.823 ppm2 0.834
ASSI { 29} (resid 91 and name HG12) (resid 91 and name HN) 2.565 0.69 2.026 peak 29 weight 1.00000E+00 volume 1.17893E+05 ppm1 8.825 ppm2 1.198
ASSI { 30} (resid 91 and name HG11) (resid 91 and name HN) 2.923 0.797 2.169 peak 30 weight 1.00000E+00 volume 6.27493E+05 ppm1 8.823 ppm2 1.644
ASSI { 26} (resid 91 and name HA) (resid 92 and name HN) 2.067 0.267 0.827 peak 26 weight 1.00000E+00 volume 5.01887E+06 ppm1 9.124 ppm2 5.581
ASSI { 374} (resid 92 and name HN) (resid 55 and name HN) 2.514 0.674 1.006 peak 374 weight 1.00000E+00 volume 4.47074E+05 ppm1 9.558 ppm2 9.133
ASSI { 383} (resid 92 and name HG2) (resid 55 and name HN) 2.784 0.755 2.114 peak 383 weight 1.00000E+00 volume 1.26826E+05 ppm1 9.558 ppm2 1.174
ASSI { 19} (resid 92 and name HD2) (resid 92 and name HN) 2.131 0.331 1.852 peak 19 weight 1.00000E+00 volume 4.18021E+06 ppm1 9.125 ppm2 1.225
ASSI { 24} (resid 92 and name HA) (resid 92 and name HN) 2.608 0.702 1.043 peak 24 weight 1.00000E+00 volume 1.24439E+06 ppm1 9.123 ppm2 5.026
ASSI { 13} (resid 92 and name HA) (resid 93 and name HN) 2.007 0.207 0.803 peak 13 weight 1.00000E+00 volume 4.18919E+05 ppm1 8.230 ppm2 5.026
ASSI { 16} (resid 92 and name HB2) (resid 93 and name HN) 2.317 0.517 1.927 peak 16 weight 1.00000E+00 volume 1.17951E+05 ppm1 8.234 ppm2 1.742
ASSI { 380} (resid 93 and name HA) (resid 55 and name HN) 3.005 0.822 1.202 peak 380 weight 1.00000E+00 volume 1.07350E+05 ppm1 9.557 ppm2 3.694
ASSI { 14} (resid 93 and name HA) (resid 93 and name HN) 2.822 0.767 1.129 peak 14 weight 1.00000E+00 volume 6.29276E+04 ppm1 8.231 ppm2 3.664
ASSI { 17} (resid 93 and name HB2) (resid 93 and name HN) 2.598 0.699 2.039 peak 17 weight 1.00000E+00 volume 1.27383E+06 ppm1 8.230 ppm2 1.470
ASSI { 18} (resid 93 and name HG1) (resid 93 and name HN) 2.004 0.204 1.802 peak 18 weight 1.00000E+00 volume 6.04985E+06 ppm1 8.233 ppm2 1.010
ASSI { 6} (resid 94 and name HN) (resid 53 and name HB2) 3.150 0.865 2.26 peak 6 weight 1.00000E+00 volume 4.01124E+05 ppm1 7.798 ppm2 2.012
ASSI { 10} (resid 94 and name HN) (resid 54 and name HA) 3.656 1.017 1.344 peak 10 weight 1.00000E+00 volume 1.78153E+05 ppm1 7.800 ppm2 4.656
ASSI { 385} (resid 94 and name HD1#) (resid 55 and name HN) 2.884 0.785 2.654 peak 385 weight 1.00000E+00 volume 6.80416E+05 ppm1 9.558 ppm2 0.722
ASSI { 7} (resid 94 and name HN) (resid 93 and name HA) 1.998 0.198 0.799 peak 7 weight 1.00000E+00 volume 6.15582E+06 ppm1 7.800 ppm2 3.676
ASSI { 12} (resid 94 and name HN) (resid 93 and name HB2) 3.138 0.861 2.255 peak 12 weight 1.00000E+00 volume 5.45595E+04 ppm1 7.799 ppm2 1.503
ASSI { 3} (resid 94 and name HD1#) (resid 94 and name HN) 2.257 0.457 2.403 peak 3 weight 1.00000E+00 volume 2.96276E+06 ppm1 7.799 ppm2 0.706
ASSI { 4} (resid 94 and name HN) (resid 94 and name HG12) 2.174 0.374 1.87 peak 4 weight 1.00000E+00 volume 3.70818E+06 ppm1 7.800 ppm2 1.069
ASSI { 9} (resid 94 and name HN) (resid 94 and name HA) 2.827 0.768 1.131 peak 9 weight 1.00000E+00 volume 7.67922E+05 ppm1 7.794 ppm2 4.286
ASSI { 11} (resid 94 and name HG2#) (resid 94 and name HN) 2.453 0.653 2.481 peak 11 weight 1.00000E+00 volume 2.37386E+05 ppm1 7.799 ppm2 0.921
!!13C!!
ASSI { 240} (resid 4 and name HB1) (resid 2 and name HA) 2.438 0.638 1.731 peak 240 weight 1.00000E+00 volume 8.41883E+05 ppm1 4.588 ppm2 1.755
ASSI { 241} (resid 4 and name HB2) (resid 2 and name HA) 2.540 0.682 1.762 peak 241 weight 1.00000E+00 volume 6.57857E+05 ppm1 4.592 ppm2 1.927
ASSI { 116} (resid 5 and name HA) (resid 5 and name HB#) 2.538 0.681 2.261 peak 116 weight 1.00000E+00 volume 3.49587E+05 ppm1 4.260 ppm2 1.392
ASSI { 938} (resid 6 and name HA) (resid 6 and name HB2) 2.967 0.81 1.89 peak 938 weight 1.00000E+00 volume 2.59047E+05 ppm1 1.704 ppm2 4.236
ASSI { 931} (resid 6 and name HA) (resid 6 and name HB1) 2.277 0.477 1.683 peak 931 weight 1.00000E+00 volume 1.07795E+05 ppm1 4.277 ppm2 1.623
ASSI { 940} (resid 6 and name HB2) (resid 6 and name HB1) 1.811 0.011 2.543 peak 940 weight 1.00000E+00 volume 5.00236E+06 ppm1 1.698 ppm2 1.604
ASSI { 1984} (resid 9 and name HG1) (resid 9 and name HB2) 2.594 0.698 2.778 peak 1984 weight 1.00000E+00 volume 4.96052E+04 ppm1 2.636 ppm2 2.125
ASSI { 1985} (resid 9 and name HG1) (resid 9 and name HB1) 2.598 0.699 2.779 peak 1985 weight 1.00000E+00 volume 5.81637E+04 ppm1 2.553 ppm2 2.125
ASSI { 1958} (resid 9 and name HG2) (resid 13 and name HG2#) 2.492 0.668 3.248 peak 1958 weight 1.00000E+00 volume 7.38012E+05 ppm1 0.730 ppm2 1.813
ASSI { 1962} (resid 9 and name HA) (resid 13 and name HG2#) 3.307 0.912 2.492 peak 1962 weight 1.00000E+00 volume 1.34958E+05 ppm1 0.728 ppm2 4.331
!OR { 1962} (resid 60 and name HA2) (resid 13 and name HG2#)
ASSI { 1982} (resid 10 and name HA) (resid 10 and name HB2) 2.692 0.728 1.808 peak 1982 weight 1.00000E+00 volume 4.64329E+05 ppm1 2.776 ppm2 4.685
ASSI { 1980} (resid 10 and name HA) (resid 10 and name HB1) 2.516 0.675 1.755 peak 1980 weight 1.00000E+00 volume 6.05878E+05 ppm1 4.704 ppm2 2.836
ASSI { 1979} (resid 11 and name HB1) (resid 11 and name HA) 2.269 0.469 1.681 peak 1979 weight 1.00000E+00 volume 1.35475E+05 ppm1 4.624 ppm2 2.988
ASSI { 580} (resid 12 and name HB2) (resid 12 and name HB1) 1.800 0.00 2.516 peak 580 weight 1.00000E+00 volume 2.17075E+07 ppm1 4.145 ppm2 4.215
ASSI { 1975} (resid 12 and name HB1) (resid 12 and name HA) 2.554 0.686 1.766 peak 1975 weight 1.00000E+00 volume 3.34285E+05 ppm1 4.413 ppm2 4.254
ASSI { 579} (resid 12 and name HB2) (resid 12 and name HA) 1.920 0.12 1.576 peak 579 weight 1.00000E+00 volume 1.02811E+06 ppm1 4.145 ppm2 4.450
ASSI { 1967} (resid 13 and name HD1#) (resid 9 and name HG2) 2.862 0.779 3.359 peak 1967 weight 1.00000E+00 volume 3.21340E+05 ppm1 0.666 ppm2 1.788
ASSI { 1972} (resid 13 and name HD1#) (resid 10 and name HA) 3.414 0.944 2.524 peak 1972 weight 1.00000E+00 volume 1.11496E+05 ppm1 0.667 ppm2 4.790
ASSI { 583} (resid 13 and name HG12) (resid 12 and name HB2) 3.333 0.92 3 peak 583 weight 1.00000E+00 volume 7.64775E+03 ppm1 4.137 ppm2 1.214
ASSI { 1944} (resid 13 and name HB) (resid 13 and name HA) 2.972 0.812 0.892 peak 1944 weight 1.00000E+00 volume 1.35356E+04 ppm1 2.001 ppm2 3.777
ASSI { 1949} (resid 13 and name HG11) (resid 13 and name HA) 3.103 0.851 1.931 peak 1949 weight 1.00000E+00 volume 1.97922E+05 ppm1 3.764 ppm2 1.572
ASSI { 1950} (resid 13 and name HB) (resid 13 and name HG12) 2.792 0.758 1.838 peak 1950 weight 1.00000E+00 volume 1.93122E+04 ppm1 2.005 ppm2 1.211
ASSI { 1954} (resid 13 and name HG12) (resid 13 and name HA) 2.706 0.732 1.812 peak 1954 weight 1.00000E+00 volume 3.59624E+04 ppm1 3.766 ppm2 1.223
ASSI { 1955} (resid 13 and name HB) (resid 13 and name HG11) 2.672 0.722 1.802 peak 1955 weight 1.00000E+00 volume 2.24797E+04 ppm1 2.004 ppm2 1.586
ASSI { 1956} (resid 13 and name HG12) (resid 13 and name HG2#) 2.437 0.637 3.231 peak 1956 weight 1.00000E+00 volume 1.36081E+05 ppm1 0.728 ppm2 1.268
ASSI { 1957} (resid 13 and name HG11) (resid 13 and name HG2#) 2.575 0.693 3.273 peak 1957 weight 1.00000E+00 volume 6.05805E+05 ppm1 0.728 ppm2 1.560
ASSI { 1951} (resid 13 and name HB) (resid 13 and name HG2#) 2.194 0.394 2.158 peak 1951 weight 1.00000E+00 volume 8.22025E+04 ppm1 2.007 ppm2 0.713
ASSI { 1952} (resid 13 and name HA) (resid 13 and name HG2#) 2.474 0.662 2.242 peak 1952 weight 1.00000E+00 volume 5.46478E+04 ppm1 3.764 ppm2 0.741
ASSI { 1964} (resid 13 and name HD1#) (resid 13 and name HA) 2.628 0.708 2.288 peak 1964 weight 1.00000E+00 volume 5.92035E+04 ppm1 0.668 ppm2 3.805
ASSI { 1968} (resid 13 and name HD1#) (resid 13 and name HG11) 2.434 0.634 3.23 peak 1968 weight 1.00000E+00 volume 8.49413E+05 ppm1 0.670 ppm2 1.562
ASSI { 1969} (resid 13 and name HD1#) (resid 13 and name HG12) 2.568 0.69 3.27 peak 1969 weight 1.00000E+00 volume 6.15780E+05 ppm1 0.670 ppm2 1.249
ASSI { 1966} (resid 13 and name HD1#) (resid 16 and name HB) 2.575 0.692 2.272 peak 1966 weight 1.00000E+00 volume 6.06631E+05 ppm1 0.668 ppm2 2.282
ASSI { 1971} (resid 13 and name HD1#) (resid 30 and name HA) 3.122 0.857 2.437 peak 1971 weight 1.00000E+00 volume 1.90742E+05 ppm1 0.667 ppm2 4.471
ASSI { 1970} (resid 13 and name HD1#) (resid 60 and name HA2) 3.061 0.838 2.418 peak 1970 weight 1.00000E+00 volume 2.09963E+04 ppm1 0.667 ppm2 4.335
OR { 1970} (resid 13 and name HD1#) (resid 9 and name HA)
ASSI { 235} (resid 14 and name HB2) (resid 14 and name HA) 2.011 0.211 1.603 peak 235 weight 1.00000E+00 volume 2.23107E+05 ppm1 4.589 ppm2 2.965
ASSI { 236} (resid 14 and name HB1) (resid 14 and name HA) 2.024 0.224 1.607 peak 236 weight 1.00000E+00 volume 2.57310E+06 ppm1 4.591 ppm2 3.028
ASSI { 570} (resid 15 and name HB1) (resid 15 and name HA) 1.920 0.12 1.576 peak 570 weight 1.00000E+00 volume 3.52145E+06 ppm1 4.418 ppm2 4.158
ASSI { 1943} (resid 15 and name HB2) (resid 15 and name HA) 3.740 1.042 2.122 peak 1943 weight 1.00000E+00 volume -6.45974E+04 ppm1 4.419 ppm2 4.259
ASSI { 584} (resid 16 and name HG2#) (resid 12 and name HB2) 3.108 0.852 2.932 peak 584 weight 1.00000E+00 volume 6.73603E+03 ppm1 4.139 ppm2 0.865
ASSI { 750} (resid 16 and name HG2#) (resid 13 and name HB) 2.828 0.768 1.848 peak 750 weight 1.00000E+00 volume 3.45557E+05 ppm1 0.869 ppm2 2.000
!OR { 750} (resid 16 and name HG2#) (resid 90 and name HB2)
ASSI { 1947} (resid 16 and name HB) (resid 13 and name HA) 2.840 0.772 0.852 peak 1947 weight 1.00000E+00 volume 3.61827E+04 ppm1 3.764 ppm2 2.283
ASSI { 1953} (resid 16 and name HG2#) (resid 13 and name HA) 2.794 0.758 1.838 peak 1953 weight 1.00000E+00 volume 2.43429E+04 ppm1 3.768 ppm2 0.862
ASSI { 1960} (resid 16 and name HB) (resid 13 and name HG2#) 3.366 0.93 2.01 peak 1960 weight 1.00000E+00 volume 1.21427E+05 ppm1 0.728 ppm2 2.245
ASSI { 735} (resid 16 and name HG1#) (resid 16 and name HB) 2.461 0.658 1.738 peak 735 weight 1.00000E+00 volume 5.58809E+04 ppm1 2.273 ppm2 1.186
ASSI { 734} (resid 16 and name HG2#) (resid 16 and name HB) 2.398 0.598 1.219 peak 734 weight 1.00000E+00 volume 8.03042E+04 ppm1 2.271 ppm2 0.872
ASSI { 1071} (resid 16 and name HA) (resid 16 and name HB) 2.444 0.644 0.733 peak 1071 weight 1.00000E+00 volume 5.28361E+04 ppm1 2.276 ppm2 3.796
ASSI { 740} (resid 16 and name HG1#) (resid 16 and name HA) 2.542 0.683 1.763 peak 740 weight 1.00000E+00 volume 1.07470E+04 ppm1 1.220 ppm2 3.814
ASSI { 748} (resid 16 and name HG2#) (resid 16 and name HA) 2.524 0.677 1.257 peak 748 weight 1.00000E+00 volume 3.78159E+04 ppm1 0.870 ppm2 3.827
ASSI { 751} (resid 16 and name HG2#) (resid 20 and name HG) 2.718 0.735 1.815 peak 751 weight 1.00000E+00 volume 1.09189E+05 ppm1 0.871 ppm2 1.392
ASSI { 230} (resid 17 and name HA) (resid 17 and name HB2) 2.273 0.473 1.682 peak 230 weight 1.00000E+00 volume 1.05595E+05 ppm1 4.484 ppm2 2.845
ASSI { 232} (resid 17 and name HA) (resid 17 and name HB1) 2.591 0.697 1.777 peak 232 weight 1.00000E+00 volume 5.47846E+04 ppm1 4.488 ppm2 3.014
ASSI { 277} (resid 18 and name HB1) (resid 15 and name HA) 2.845 0.774 1.854 peak 277 weight 1.00000E+00 volume 2.43979E+04 ppm1 2.811 ppm2 4.441
ASSI { 278} (resid 18 and name HB2) (resid 15 and name HA) 2.399 0.599 1.72 peak 278 weight 1.00000E+00 volume 1.47642E+05 ppm1 2.860 ppm2 4.443
ASSI { 273} (resid 18 and name HA) (resid 18 and name HB2) 1.986 0.186 1.596 peak 273 weight 1.00000E+00 volume 2.87530E+06 ppm1 4.571 ppm2 2.856
ASSI { 274} (resid 18 and name HA) (resid 18 and name HB1) 2.095 0.295 1.628 peak 274 weight 1.00000E+00 volume 2.09242E+06 ppm1 4.572 ppm2 2.815
ASSI { 279} (resid 18 and name HB2) (resid 18 and name HB1) 1.800 0.00 2.516 peak 279 weight 1.00000E+00 volume 3.02253E+07 ppm1 2.811 ppm2 2.861
ASSI { 272} (resid 18 and name HA) (resid 21 and name HB1) 2.739 0.742 1.822 peak 272 weight 1.00000E+00 volume 4.18714E+05 ppm1 4.569 ppm2 3.198
ASSI { 573} (resid 19 and name HB2) (resid 15 and name HA) 3.598 0.999 2.079 peak 573 weight 1.00000E+00 volume 8.15047E+04 ppm1 4.418 ppm2 2.163
ASSI { 1534} (resid 19 and name HG2) (resid 16 and name HA) 3.574 0.992 2.072 peak 1534 weight 1.00000E+00 volume 8.47178E+04 ppm1 1.711 ppm2 3.826
ASSI { 1542} (resid 19 and name HD2) (resid 16 and name HA) 3.363 0.929 2.009 peak 1542 weight 1.00000E+00 volume 1.22203E+05 ppm1 1.950 ppm2 3.822
ASSI { 1543} (resid 19 and name HD1) (resid 16 and name HA) 3.214 0.884 1.964 peak 1543 weight 1.00000E+00 volume 1.60242E+05 ppm1 1.854 ppm2 3.826
ASSI { 1529} (resid 19 and name HB2) (resid 16 and name HA) 2.462 0.658 1.738 peak 1529 weight 1.00000E+00 volume 2.83686E+04 ppm1 2.173 ppm2 3.822
ASSI { 1533} (resid 19 and name HG1) (resid 16 and name HA) 2.775 0.753 1.833 peak 1533 weight 1.00000E+00 volume 1.16371E+05 ppm1 1.855 ppm2 3.837
ASSI { 1255} (resid 19 and name HD2) (resid 19 and name HE2) 2.473 0.662 2.742 peak 1255 weight 1.00000E+00 volume 9.13685E+04 ppm1 1.950 ppm2 3.147
ASSI { 1527} (resid 19 and name HA) (resid 19 and name HB2) 2.068 0.268 1.62 peak 1527 weight 1.00000E+00 volume 2.38111E+05 ppm1 4.231 ppm2 2.178
ASSI { 1530} (resid 19 and name HA) (resid 19 and name HE2) 3.328 0.918 1.998 peak 1530 weight 1.00000E+00 volume 1.78272E+04 ppm1 4.230 ppm2 3.154
ASSI { 1526} (resid 19 and name HG1) (resid 19 and name HA) 2.478 0.663 1.743 peak 1526 weight 1.00000E+00 volume 7.66987E+04 ppm1 4.233 ppm2 1.870
ASSI { 1525} (resid 19 and name HG2) (resid 19 and name HA) 2.348 0.548 1.704 peak 1525 weight 1.00000E+00 volume 1.08357E+05 ppm1 4.231 ppm2 1.736
ASSI { 1535} (resid 19 and name HG1) (resid 19 and name HE2) 2.977 0.813 2.893 peak 1535 weight 1.00000E+00 volume 2.53688E+05 ppm1 1.856 ppm2 3.148
ASSI { 1536} (resid 19 and name HG2) (resid 19 and name HE2) 2.966 0.81 2.89 peak 1536 weight 1.00000E+00 volume 2.59526E+05 ppm1 1.710 ppm2 3.148
ASSI { 1538} (resid 19 and name HG2) (resid 19 and name HB2) 2.704 0.731 2.811 peak 1538 weight 1.00000E+00 volume 4.51933E+05 ppm1 1.709 ppm2 2.164
ASSI { 1539} (resid 19 and name HG1) (resid 19 and name HB2) 2.704 0.731 2.811 peak 1539 weight 1.00000E+00 volume 4.51592E+05 ppm1 1.854 ppm2 2.162
ASSI { 1540} (resid 19 and name HG2) (resid 19 and name HG1) 1.800 0.00 2.533 peak 1540 weight 1.00000E+00 volume 2.46168E+06 ppm1 1.853 ppm2 1.717
ASSI { 753} (resid 20 and name HD1#) (resid 16 and name HG2#) 3.481 0.964 4.444 peak 753 weight 1.00000E+00 volume 9.92875E+04 ppm1 0.867 ppm2 0.015
ASSI { 1933} (resid 20 and name HD1#) (resid 16 and name HG1#) 2.202 0.402 4.061 peak 1933 weight 1.00000E+00 volume 1.77754E+05 ppm1 -0.005 ppm2 1.112
ASSI { 902} (resid 20 and name HB1) (resid 17 and name HA) 3.429 0.949 2.029 peak 902 weight 1.00000E+00 volume 1.08610E+05 ppm1 1.621 ppm2 4.513
ASSI { 903} (resid 20 and name HB2) (resid 17 and name HA) 3.157 0.867 1.947 peak 903 weight 1.00000E+00 volume 1.78537E+05 ppm1 1.716 ppm2 4.509
ASSI { 913} (resid 20 and name HG) (resid 17 and name HA) 3.227 0.888 0.968 peak 913 weight 1.00000E+00 volume 1.60083E+04 ppm1 1.368 ppm2 4.525
ASSI { 921} (resid 20 and name HD1#) (resid 19 and name HB2) 2.743 0.743 4.223 peak 921 weight 1.00000E+00 volume 4.65216E+04 ppm1 -0.004 ppm2 2.177
ASSI { 888} (resid 20 and name HB2) (resid 20 and name HA) 2.305 0.505 1.692 peak 888 weight 1.00000E+00 volume 3.46643E+05 ppm1 1.715 ppm2 4.226
ASSI { 889} (resid 20 and name HB1) (resid 20 and name HA) 2.304 0.504 1.691 peak 889 weight 1.00000E+00 volume 3.34292E+04 ppm1 1.623 ppm2 4.238
ASSI { 893} (resid 20 and name HA) (resid 20 and name HG) 2.177 0.377 1.653 peak 893 weight 1.00000E+00 volume 1.38761E+05 ppm1 4.214 ppm2 1.402
ASSI { 894} (resid 20 and name HB2) (resid 20 and name HG) 2.408 0.608 1.722 peak 894 weight 1.00000E+00 volume 3.48696E+04 ppm1 1.717 ppm2 1.392
ASSI { 899} (resid 20 and name HD1#) (resid 20 and name HB1) 2.322 0.522 4.997 peak 899 weight 1.00000E+00 volume 1.88134E+04 ppm1 1.619 ppm2 0.027
ASSI { 900} (resid 20 and name HD1#) (resid 20 and name HB2) 2.167 0.367 4.95 peak 900 weight 1.00000E+00 volume 2.33116E+04 ppm1 1.719 ppm2 0.027
ASSI { 901} (resid 20 and name HD1#) (resid 20 and name HA) 2.054 0.254 3.916 peak 901 weight 1.00000E+00 volume 1.77283E+06 ppm1 4.217 ppm2 0.011
ASSI { 917} (resid 20 and name HD1#) (resid 20 and name HG) 2.068 0.268 3.92 peak 917 weight 1.00000E+00 volume 2.25697E+06 ppm1 -0.003 ppm2 1.399
ASSI { 227} (resid 20 and name HB2) (resid 21 and name HA) 2.738 0.741 1.821 peak 227 weight 1.00000E+00 volume 3.38138E+04 ppm1 4.856 ppm2 1.748
ASSI { 228} (resid 20 and name HB1) (resid 21 and name HA) 2.746 0.744 1.824 peak 228 weight 1.00000E+00 volume 4.12400E+05 ppm1 4.855 ppm2 1.570
ASSI { 923} (resid 20 and name HD1#) (resid 22 and name HE1) 3.291 0.907 4.387 peak 923 weight 1.00000E+00 volume 1.38951E+05 ppm1 -0.004 ppm2 3.128
ASSI { 928} (resid 20 and name HD1#) (resid 54 and name HE3) 2.712 0.734 3.214 peak 928 weight 1.00000E+00 volume 4.63721E+04 ppm1 -0.003 ppm2 7.369
ASSI { 926} (resid 20 and name HD1#) (resid 66 and name HE#) 2.578 0.693 5.573 peak 926 weight 1.00000E+00 volume 6.02089E+05 ppm1 -0.004 ppm2 6.696
OR { 926} (resid 20 and name HD1#) (resid 54 and name HD1)
OR { 926} (resid 20 and name HD1#) (resid 93 and name HE22)
ASSI { 927} (resid 20 and name HD1#) (resid 66 and name HD#) 3.033 0.83 5.71 peak 927 weight 1.00000E+00 volume 3.46257E+04 ppm1 -0.004 ppm2 6.976
OR { 927} (resid 20 and name HD1#) (resid 54 and name HH2)
ASSI { 1044} (resid 20 and name HD1#) (resid 91 and name HG2#) 3.664 1.019 4.999 peak 1044 weight 1.00000E+00 volume 1.50450E+04 ppm1 1.096 ppm2 -0.003
ASSI { 915} (resid 20 and name HD1#) (resid 94 and name HG2#) 2.112 0.312 4.534 peak 915 weight 1.00000E+00 volume 1.99107E+06 ppm1 -0.004 ppm2 0.977
OR { 915} (resid 72 and name HG2#) (resid 20 and name HD1#)
OR { 915} (resid 20 and name HD1#) (resid 93 and name HG2)
OR { 915} (resid 20 and name HD1#) (resid 93 and name HB1)
ASSI { 217} (resid 21 and name HB2) (resid 21 and name HB1) 1.870 0.07 2.561 peak 217 weight 1.00000E+00 volume 4.12646E+06 ppm1 3.173 ppm2 2.901
ASSI { 220} (resid 21 and name HB1) (resid 21 and name HA) 2.414 0.614 1.724 peak 220 weight 1.00000E+00 volume 6.00010E+05 ppm1 3.175 ppm2 4.865
ASSI { 221} (resid 21 and name HB2) (resid 21 and name HA) 2.175 0.375 1.653 peak 221 weight 1.00000E+00 volume 7.20483E+05 ppm1 2.902 ppm2 4.865
ASSI { 219} (resid 21 and name HB1) (resid 22 and name HA) 3.033 0.83 1.91 peak 219 weight 1.00000E+00 volume 1.38456E+04 ppm1 3.177 ppm2 4.568
OR { 219} (resid 18 and name HA) (resid 21 and name HB1)
ASSI { 222} (resid 21 and name HB2) (resid 22 and name HA) 2.905 0.791 1.871 peak 222 weight 1.00000E+00 volume 2.94247E+05 ppm1 2.900 ppm2 4.568
OR { 222} (resid 18 and name HA) (resid 21 and name HB2)
ASSI { 1524} (resid 22 and name HG2) (resid 19 and name HA) 3.346 0.924 2.004 peak 1524 weight 1.00000E+00 volume 1.74477E+04 ppm1 4.230 ppm2 1.446
OR { 1524} (resid 22 and name HG1) (resid 19 and name HA)
OR { 1524} (resid 93 and name HB2) (resid 19 and name HA)
OR { 1524} (resid 52 and name HB2) (resid 19 and name HA)
ASSI { 1930} (resid 22 and name HE1) (resid 20 and name HA) 3.356 0.927 2.007 peak 1930 weight 1.00000E+00 volume 7.70450E+03 ppm1 4.207 ppm2 3.118
ASSI { 1494} (resid 22 and name HG1) (resid 22 and name HA) 2.195 0.395 1.659 peak 1494 weight 1.00000E+00 volume 1.57907E+06 ppm1 4.512 ppm2 1.431
OR { 1494} (resid 22 and name HG2) (resid 22 and name HA)
ASSI { 1495} (resid 22 and name HG2) (resid 22 and name HB1) 2.393 0.593 2.718 peak 1495 weight 1.00000E+00 volume 9.40084E+05 ppm1 2.109 ppm2 1.439
ASSI { 1496} (resid 22 and name HB2) (resid 22 and name HB1) 1.857 0.057 2.557 peak 1496 weight 1.00000E+00 volume 4.30835E+06 ppm1 2.110 ppm2 1.826
ASSI { 1498} (resid 22 and name HG2) (resid 22 and name HB2) 2.360 0.56 2.708 peak 1498 weight 1.00000E+00 volume 1.01840E+05 ppm1 1.819 ppm2 1.450
ASSI { 1500} (resid 22 and name HA) (resid 22 and name HB1) 2.264 0.464 1.679 peak 1500 weight 1.00000E+00 volume 1.14459E+05 ppm1 4.512 ppm2 2.129
ASSI { 1499} (resid 22 and name HA) (resid 22 and name HB2) 2.355 0.555 1.707 peak 1499 weight 1.00000E+00 volume 8.15184E+04 ppm1 4.513 ppm2 1.820
ASSI { 1503} (resid 22 and name HD2) (resid 22 and name HG2) 2.195 0.395 2.659 peak 1503 weight 1.00000E+00 volume 1.57919E+06 ppm1 1.429 ppm2 1.783
ASSI { 1504} (resid 22 and name HD2) (resid 22 and name HG1) 2.233 0.433 2.67 peak 1504 weight 1.00000E+00 volume 1.42534E+06 ppm1 1.400 ppm2 1.778
ASSI { 1506} (resid 22 and name HG1) (resid 22 and name HB1) 2.671 0.721 2.801 peak 1506 weight 1.00000E+00 volume 3.53503E+04 ppm1 1.401 ppm2 2.132
ASSI { 1507} (resid 22 and name HG1) (resid 22 and name HE2) 2.779 0.754 2.834 peak 1507 weight 1.00000E+00 volume 2.80741E+04 ppm1 1.401 ppm2 3.111
ASSI { 1508} (resid 22 and name HG2) (resid 22 and name HE1) 2.562 0.688 2.768 peak 1508 weight 1.00000E+00 volume 2.54717E+04 ppm1 1.430 ppm2 3.114
ASSI { 1509} (resid 22 and name HG1) (resid 22 and name HA) 2.692 0.728 1.808 peak 1509 weight 1.00000E+00 volume 3.29290E+04 ppm1 1.402 ppm2 4.514
ASSI { 1510} (resid 22 and name HG2) (resid 22 and name HA) 2.657 0.717 1.797 peak 1510 weight 1.00000E+00 volume 3.58144E+04 ppm1 1.431 ppm2 4.517
ASSI { 1512} (resid 22 and name HD2) (resid 22 and name HB1) 2.809 0.763 2.843 peak 1512 weight 1.00000E+00 volume 2.78408E+04 ppm1 1.751 ppm2 2.148
ASSI { 1517} (resid 22 and name HG2) (resid 22 and name HE2) 2.605 0.702 2.782 peak 1517 weight 1.00000E+00 volume 5.64839E+05 ppm1 3.081 ppm2 1.449
ASSI { 1518} (resid 22 and name HD2) (resid 22 and name HE1) 2.286 0.486 2.686 peak 1518 weight 1.00000E+00 volume 1.23650E+06 ppm1 3.128 ppm2 1.747
ASSI { 1513} (resid 22 and name HD2) (resid 22 and name HE2) 2.370 0.57 2.711 peak 1513 weight 1.00000E+00 volume 7.62416E+05 ppm1 1.745 ppm2 3.127
ASSI { 1880} (resid 22 and name HD2) (resid 47 and name HB) 2.710 0.733 1.813 peak 1880 weight 1.00000E+00 volume 4.46100E+05 ppm1 2.127 ppm2 1.735
OR { 1880} (resid 24 and name HB1) (resid 47 and name HB)
OR { 1880} (resid 69 and name HG2) (resid 47 and name HB)
ASSI { 1522} (resid 22 and name HE1) (resid 48 and name HB2) 2.964 0.809 2.889 peak 1522 weight 1.00000E+00 volume 2.60337E+05 ppm1 3.131 ppm2 4.231
ASSI { 1523} (resid 22 and name HE2) (resid 48 and name HB2) 3.132 0.86 2.94 peak 1523 weight 1.00000E+00 volume 1.87289E+05 ppm1 3.080 ppm2 4.242
ASSI { 87} (resid 23 and name HA2) (resid 23 and name HA1) 1.957 0.157 0.587 peak 87 weight 1.00000E+00 volume 3.12814E+05 ppm1 4.002 ppm2 4.160
ASSI { 1474} (resid 24 and name HB1) (resid 24 and name HA) 2.630 0.709 1.789 peak 1474 weight 1.00000E+00 volume 5.34198E+05 ppm1 1.745 ppm2 4.323
ASSI { 1479} (resid 24 and name HB1) (resid 24 and name HG1) 2.583 0.695 2.775 peak 1479 weight 1.00000E+00 volume 5.94548E+05 ppm1 1.742 ppm2 1.223
ASSI { 1481} (resid 24 and name HA) (resid 24 and name HG2) 2.784 0.755 1.835 peak 1481 weight 1.00000E+00 volume 2.12228E+04 ppm1 1.127 ppm2 4.298
ASSI { 1482} (resid 24 and name HA) (resid 24 and name HG1) 2.858 0.777 1.857 peak 1482 weight 1.00000E+00 volume 1.88927E+04 ppm1 1.228 ppm2 4.288
ASSI { 1483} (resid 24 and name HG2) (resid 24 and name HE2) 3.071 0.841 2.921 peak 1483 weight 1.00000E+00 volume 2.10618E+05 ppm1 1.124 ppm2 2.601
ASSI { 1485} (resid 24 and name HD1) (resid 24 and name HA) 2.723 0.737 1.817 peak 1485 weight 1.00000E+00 volume 4.32975E+05 ppm1 1.352 ppm2 4.295
ASSI { 1478} (resid 24 and name HB1) (resid 24 and name HD1) 2.686 0.726 2.806 peak 1478 weight 1.00000E+00 volume 4.69997E+05 ppm1 1.746 ppm2 1.327
ASSI { 1484} (resid 24 and name HG1) (resid 24 and name HE2) 2.453 0.653 2.736 peak 1484 weight 1.00000E+00 volume 2.81888E+05 ppm1 1.226 ppm2 2.587
ASSI { 1486} (resid 24 and name HD1) (resid 24 and name HE2) 2.095 0.295 2.628 peak 1486 weight 1.00000E+00 volume 8.53241E+05 ppm1 1.352 ppm2 2.616
ASSI { 1491} (resid 24 and name HB1) (resid 24 and name HE2) 3.099 0.85 2.93 peak 1491 weight 1.00000E+00 volume 4.74309E+04 ppm1 2.583 ppm2 1.751
ASSI { 49} (resid 24 and name HB1) (resid 46 and name HA1) 3.627 1.008 2.088 peak 49 weight 1.00000E+00 volume 8.24471E+03 ppm1 4.948 ppm2 1.744
ASSI { 83} (resid 25 and name HA1) (resid 24 and name HG2) 2.619 0.706 1.786 peak 83 weight 1.00000E+00 volume 5.46881E+05 ppm1 4.353 ppm2 1.142
OR { 83} (resid 25 and name HA1) (resid 26 and name HG2)
ASSI { 63} (resid 25 and name HA2) (resid 25 and name HA1) 1.833 0.033 0.550 peak 63 weight 1.00000E+00 volume 4.65481E+06 ppm1 3.381 ppm2 4.396
ASSI { 73} (resid 25 and name HA2) (resid 26 and name HE2) 2.744 0.743 1.823 peak 73 weight 1.00000E+00 volume 4.14123E+05 ppm1 3.379 ppm2 2.838
ASSI { 76} (resid 25 and name HA1) (resid 26 and name HE2) 2.760 0.748 1.828 peak 76 weight 1.00000E+00 volume 3.99094E+04 ppm1 4.356 ppm2 2.838
!ASSI { 79} (resid 25 and name HA2) (resid 26 and name HB2) 3.438 1.031 2.031 peak 79 weight 1.00000E+00 volume 1.06953E+05 ppm1 3.376 ppm2 1.740
ASSI { 80} (resid 25 and name HA2) (resid 26 and name HB1) 3.383 0.935 2.015 peak 80 weight 1.00000E+00 volume 1.17881E+05 ppm1 3.383 ppm2 1.612
ASSI { 84} (resid 25 and name HA2) (resid 26 and name HG2) 2.478 0.663 1.743 peak 84 weight 1.00000E+00 volume 5.40751E+04 ppm1 3.378 ppm2 1.129
OR { 84} (resid 25 and name HA2) (resid 24 and name HG2)
ASSI { 229} (resid 26 and name HG2) (resid 21 and name HA) 2.800 0.76 1.84 peak 229 weight 1.00000E+00 volume 2.79649E+04 ppm1 4.853 ppm2 1.150
ASSI { 1441} (resid 26 and name HB1) (resid 26 and name HB2) 1.800 0.00 2.521 peak 1441 weight 1.00000E+00 volume 4.87642E+05 ppm1 1.611 ppm2 1.747
ASSI { 1443} (resid 26 and name HG1) (resid 26 and name HB2) 2.732 0.74 2.82 peak 1443 weight 1.00000E+00 volume 4.25043E+05 ppm1 1.734 ppm2 1.264
ASSI { 1444} (resid 26 and name HG2) (resid 26 and name HB2) 2.376 0.576 2.713 peak 1444 weight 1.00000E+00 volume 5.92098E+05 ppm1 1.733 ppm2 1.166
ASSI { 1445} (resid 26 and name HG1) (resid 26 and name HB1) 2.657 0.717 2.797 peak 1445 weight 1.00000E+00 volume 5.02015E+05 ppm1 1.614 ppm2 1.276
ASSI { 1437} (resid 26 and name HB1) (resid 26 and name HA) 2.291 0.491 1.687 peak 1437 weight 1.00000E+00 volume 1.22035E+06 ppm1 4.855 ppm2 1.630
ASSI { 1438} (resid 26 and name HB2) (resid 26 and name HA) 2.291 0.491 1.687 peak 1438 weight 1.00000E+00 volume 7.80641E+04 ppm1 4.854 ppm2 1.749
ASSI { 1451} (resid 26 and name HG2) (resid 26 and name HG1) 1.800 0.00 2.516 peak 1451 weight 1.00000E+00 volume 6.04837E+05 ppm1 1.129 ppm2 1.268
ASSI { 1446} (resid 26 and name HG2) (resid 26 and name HB1) 2.265 0.465 2.68 peak 1446 weight 1.00000E+00 volume 5.82837E+05 ppm1 1.612 ppm2 1.164
ASSI { 1459} (resid 26 and name HG2) (resid 26 and name HE2) 2.448 0.648 2.734 peak 1459 weight 1.00000E+00 volume 5.06050E+05 ppm1 1.130 ppm2 2.888
ASSI { 1460} (resid 26 and name HG1) (resid 26 and name HE2) 2.412 0.612 2.723 peak 1460 weight 1.00000E+00 volume 5.20801E+05 ppm1 1.235 ppm2 2.877
ASSI { 1463} (resid 26 and name HG1) (resid 26 and name HA) 2.561 0.688 1.768 peak 1463 weight 1.00000E+00 volume 6.25834E+05 ppm1 1.247 ppm2 4.867
ASSI { 1464} (resid 26 and name HG2) (resid 26 and name HA) 2.752 0.746 1.826 peak 1464 weight 1.00000E+00 volume 3.27276E+04 ppm1 1.129 ppm2 4.865
ASSI { 1468} (resid 26 and name HG1) (resid 26 and name HD2) 2.249 0.449 2.675 peak 1468 weight 1.00000E+00 volume 1.36429E+06 ppm1 1.526 ppm2 1.276
ASSI { 1469} (resid 26 and name HG2) (resid 26 and name HD2) 2.438 0.638 2.731 peak 1469 weight 1.00000E+00 volume 8.41247E+05 ppm1 1.524 ppm2 1.166
ASSI { 1467} (resid 26 and name HE2) (resid 26 and name HD2) 2.088 0.288 2.626 peak 1467 weight 1.00000E+00 volume 1.31107E+06 ppm1 1.520 ppm2 2.915
ASSI { 2019} (resid 26 and name HE2) (resid 26 and name HA) 3.154 0.866 1.946 peak 2019 weight 1.00000E+00 volume 1.22063E+04 ppm1 2.879 ppm2 4.872
ASSI { 490} (resid 26 and name HG1) (resid 41 and name HA) 2.689 0.727 1.807 peak 490 weight 1.00000E+00 volume 5.47291E+04 ppm1 4.613 ppm2 1.281
ASSI { 491} (resid 26 and name HG2) (resid 41 and name HA) 3.339 0.922 2.002 peak 491 weight 1.00000E+00 volume 1.75105E+04 ppm1 4.612 ppm2 1.119
ASSI { 499} (resid 26 and name HG1) (resid 41 and name HB2) 2.884 0.785 2.865 peak 499 weight 1.00000E+00 volume 3.74126E+04 ppm1 3.742 ppm2 1.272
ASSI { 500} (resid 26 and name HG2) (resid 41 and name HB2) 2.692 0.728 2.808 peak 500 weight 1.00000E+00 volume 4.63930E+05 ppm1 3.741 ppm2 1.165
ASSI { 501} (resid 26 and name HB1) (resid 41 and name HB2) 2.211 0.411 2.663 peak 501 weight 1.00000E+00 volume 1.51358E+06 ppm1 3.741 ppm2 1.637
ASSI { 897} (resid 27 and name HD1#) (resid 20 and name HB2) 2.550 0.685 5.065 peak 897 weight 1.00000E+00 volume 6.43145E+05 ppm1 1.720 ppm2 0.419
ASSI { 898} (resid 27 and name HD1#) (resid 20 and name HB1) 2.616 0.705 5.085 peak 898 weight 1.00000E+00 volume 5.51612E+05 ppm1 1.625 ppm2 0.406
ASSI { 912} (resid 27 and name HD1#) (resid 20 and name HG) 1.839 0.039 3.852 peak 912 weight 1.00000E+00 volume 5.20035E+05 ppm1 1.367 ppm2 0.418
ASSI { 914} (resid 27 and name HD1#) (resid 20 and name HD1#) 2.088 0.288 3.926 peak 914 weight 1.00000E+00 volume 2.66883E+05 ppm1 0.001 ppm2 0.403
ASSI { 838} (resid 27 and name HB2) (resid 27 and name HB1) 2.038 0.238 2.611 peak 838 weight 1.00000E+00 volume 1.19586E+05 ppm1 0.946 ppm2 1.731
ASSI { 841} (resid 27 and name HG) (resid 27 and name HB2) 2.468 0.66 1.74 peak 841 weight 1.00000E+00 volume 4.98197E+04 ppm1 0.946 ppm2 1.147
ASSI { 842} (resid 27 and name HG) (resid 27 and name HB1) 2.501 0.67 1.75 peak 842 weight 1.00000E+00 volume 7.22308E+05 ppm1 1.703 ppm2 1.154
ASSI { 832} (resid 27 and name HA) (resid 27 and name HB1) 2.527 0.678 1.758 peak 832 weight 1.00000E+00 volume 2.28418E+05 ppm1 1.709 ppm2 4.639
ASSI { 844} (resid 27 and name HG) (resid 27 and name HA) 2.464 0.659 0.739 peak 844 weight 1.00000E+00 volume 8.94365E+04 ppm1 4.642 ppm2 1.153
ASSI { 845} (resid 27 and name HB1) (resid 27 and name HA) 2.283 0.483 1.685 peak 845 weight 1.00000E+00 volume 1.54590E+05 ppm1 4.646 ppm2 0.977
ASSI { 847} (resid 27 and name HD1#) (resid 27 and name HA) 2.949 0.805 4.185 peak 847 weight 1.00000E+00 volume 2.29773E+05 ppm1 4.643 ppm2 0.347
ASSI { 850} (resid 27 and name HD2#) (resid 27 and name HB2) 2.853 0.776 4.256 peak 850 weight 1.00000E+00 volume 2.15491E+04 ppm1 0.946 ppm2 0.616
ASSI { 851} (resid 27 and name HD1#) (resid 27 and name HB2) 2.630 0.709 5.089 peak 851 weight 1.00000E+00 volume 2.77583E+04 ppm1 0.952 ppm2 0.361
ASSI { 855} (resid 27 and name HG) (resid 27 and name HB1) 2.749 0.745 1.825 peak 855 weight 1.00000E+00 volume 8.80388E+04 ppm1 1.134 ppm2 0.975
ASSI { 857} (resid 27 and name HA) (resid 27 and name HB2) 2.748 0.744 1.824 peak 857 weight 1.00000E+00 volume 2.34297E+04 ppm1 0.948 ppm2 4.680
ASSI { 849} (resid 27 and name HD1#) (resid 27 and name HB1) 2.250 0.45 4.975 peak 849 weight 1.00000E+00 volume 6.79493E+05 ppm1 1.703 ppm2 0.361
ASSI { 853} (resid 27 and name HD1#) (resid 27 and name HG) 2.094 0.294 3.928 peak 853 weight 1.00000E+00 volume 8.41345E+04 ppm1 1.127 ppm2 0.351
ASSI { 869} (resid 27 and name HD1#) (resid 27 and name HB1) 2.199 0.399 4.96 peak 869 weight 1.00000E+00 volume 1.56223E+06 ppm1 0.337 ppm2 0.971
ASSI { 871} (resid 27 and name HD1#) (resid 27 and name HD2#) 2.027 0.227 6.308 peak 871 weight 1.00000E+00 volume 2.15130E+05 ppm1 0.334 ppm2 0.625
ASSI { 875} (resid 27 and name HD2#) (resid 27 and name HB1) 2.045 0.245 4.013 peak 875 weight 1.00000E+00 volume 2.69692E+05 ppm1 0.596 ppm2 0.989
ASSI { 854} (resid 27 and name HD2#) (resid 27 and name HG) 1.800 0.00 2.939 peak 854 weight 1.00000E+00 volume 6.80160E+04 ppm1 1.132 ppm2 0.651
ASSI { 878} (resid 27 and name HD2#) (resid 27 and name HB2) 3.223 0.887 4.367 peak 878 weight 1.00000E+00 volume 2.26535E+04 ppm1 0.598 ppm2 1.568
ASSI { 848} (resid 27 and name HD2#) (resid 27 and name HB1) 2.363 0.563 4.109 peak 848 weight 1.00000E+00 volume 2.47012E+05 ppm1 1.705 ppm2 0.616
ASSI { 846} (resid 27 and name HD2#) (resid 27 and name HA) 2.007 0.207 3.002 peak 846 weight 1.00000E+00 volume 1.50769E+06 ppm1 4.643 ppm2 0.622
!changed to 1# from HD2#
ASSI { 794} (resid 27 and name HG) (resid 29 and name HA) 2.973 0.812 0.892 peak 794 weight 1.00000E+00 volume 3.92464E+04 ppm1 5.248 ppm2 1.116
OR { 794} (resid 36 and name HD1#) (resid 29 and name HA)
ASSI { 866} (resid 27 and name HD1#) (resid 29 and name HG) 3.078 0.843 4.223 peak 866 weight 1.00000E+00 volume 2.07728E+05 ppm1 0.337 ppm2 1.574
ASSI { 823} (resid 27 and name HD1#) (resid 29 and name HD2#) 2.335 0.535 6.401 peak 823 weight 1.00000E+00 volume 4.15174E+04 ppm1 0.728 ppm2 0.399
ASSI { 114} (resid 27 and name HD2#) (resid 38 and name HB#) 1.975 0.175 4.493 peak 114 weight 1.00000E+00 volume 2.69850E+05 ppm1 1.088 ppm2 0.581
ASSI { 115} (resid 27 and name HD1#) (resid 38 and name HB#) 2.199 0.399 4.56 peak 115 weight 1.00000E+00 volume 1.56083E+06 ppm1 1.088 ppm2 0.392
ASSI { 885} (resid 27 and name HD2#) (resid 38 and name HA) 2.822 0.767 3.247 peak 885 weight 1.00000E+00 volume 3.49575E+05 ppm1 0.595 ppm2 5.331
ASSI { 642} (resid 27 and name HD2#) (resid 39 and name HA) 3.589 0.997 3.477 peak 642 weight 1.00000E+00 volume 1.19821E+04 ppm1 4.514 ppm2 0.630
ASSI { 526} (resid 27 and name HD2#) (resid 40 and name HB2) 3.245 0.893 4.373 peak 526 weight 1.00000E+00 volume 1.51414E+05 ppm1 3.661 ppm2 0.612
ASSI { 863} (resid 27 and name HD1#) (resid 40 and name HB1) 3.044 0.833 4.313 peak 863 weight 1.00000E+00 volume 2.02759E+04 ppm1 0.337 ppm2 3.572
ASSI { 527} (resid 27 and name HD2#) (resid 40 and name HB1) 1.915 0.115 3.975 peak 527 weight 1.00000E+00 volume 2.09687E+05 ppm1 3.584 ppm2 0.626
ASSI { 525} (resid 27 and name HD2#) (resid 40 and name HA) 2.766 0.75 3.23 peak 525 weight 1.00000E+00 volume 2.47553E+05 ppm1 5.542 ppm2 0.612
ASSI { 860} (resid 27 and name HD1#) (resid 66 and name HE#) 3.073 0.842 5.722 peak 860 weight 1.00000E+00 volume 2.27865E+04 ppm1 0.333 ppm2 6.691
ASSI { 864} (resid 27 and name HD1#) (resid 72 and name HB) 3.432 0.95 3.43 peak 864 weight 1.00000E+00 volume 1.71495E+04 ppm1 0.335 ppm2 2.038
ASSI { 659} (resid 27 and name HD2#) (resid 72 and name HB) 2.414 0.614 3.124 peak 659 weight 1.00000E+00 volume 4.09598E+04 ppm1 2.025 ppm2 0.619
ASSI { 882} (resid 27 and name HD2#) (resid 72 and name HA) 2.702 0.73 3.21 peak 882 weight 1.00000E+00 volume 4.54529E+05 ppm1 0.593 ppm2 3.913
ASSI { 877} (resid 27 and name HD2#) (resid 75 and name HB) 2.468 0.66 3.14 peak 877 weight 1.00000E+00 volume 7.90567E+04 ppm1 0.597 ppm2 1.433
ASSI { 424} (resid 27 and name HD2#) (resid 76 and name HB1) 2.590 0.697 4.177 peak 424 weight 1.00000E+00 volume 5.97932E+04 ppm1 3.568 ppm2 0.620
ASSI { 425} (resid 27 and name HD2#) (resid 76 and name HB2) 2.734 0.74 4.22 peak 425 weight 1.00000E+00 volume 4.52622E+04 ppm1 3.485 ppm2 0.614
ASSI { 554} (resid 28 and name HA) (resid 28 and name HB2) 2.295 0.495 1.689 peak 554 weight 1.00000E+00 volume 1.20814E+06 ppm1 3.564 ppm2 4.695
ASSI { 558} (resid 28 and name HB2) (resid 28 and name HB1) 1.800 0.00 2.516 peak 558 weight 1.00000E+00 volume 9.72017E+06 ppm1 3.420 ppm2 3.584
ASSI { 553} (resid 28 and name HA) (resid 28 and name HB1) 2.326 0.526 1.698 peak 553 weight 1.00000E+00 volume 1.11673E+06 ppm1 3.421 ppm2 4.701
ASSI { 563} (resid 28 and name HB2) (resid 39 and name HG1) 2.721 0.736 1.816 peak 563 weight 1.00000E+00 volume 5.00837E+04 ppm1 3.560 ppm2 1.162
ASSI { 564} (resid 28 and name HB1) (resid 39 and name HG1) 2.704 0.731 1.811 peak 564 weight 1.00000E+00 volume 5.07913E+04 ppm1 3.419 ppm2 1.162
ASSI { 635} (resid 28 and name HB1) (resid 39 and name HA) 2.973 0.812 1.892 peak 635 weight 1.00000E+00 volume 1.64947E+04 ppm1 4.517 ppm2 3.443
ASSI { 637} (resid 28 and name HB1) (resid 39 and name HB) 3.399 0.94 2.02 peak 637 weight 1.00000E+00 volume 2.49490E+04 ppm1 4.038 ppm2 3.453
OR { 637} (resid 76 and name HB2) (resid 39 and name HB)
OR { 827} (resid 29 and name HD2#) (resid 30 and name HA)
ASSI { 795} (resid 29 and name HA) (resid 27 and name HB2) 3.365 0.929 2.009 peak 795 weight 1.00000E+00 volume 1.21747E+05 ppm1 5.251 ppm2 0.924
OR { 795} (resid 36 and name HD1#) (resid 29 and name HA)
!HD1# changed to 2#
ASSI { 799} (resid 29 and name HB2) (resid 27 and name HB2) 2.758 0.747 1.827 peak 799 weight 1.00000E+00 volume 4.01831E+05 ppm1 1.254 ppm2 0.931
OR { 799} (resid 36 and name HD2#) (resid 29 and name HB2)
ASSI { 815} (resid 29 and name HD1#) (resid 28 and name HB2) 2.978 0.813 4.293 peak 815 weight 1.00000E+00 volume 3.39761E+04 ppm1 0.686 ppm2 3.564
ASSI { 828} (resid 29 and name HD2#) (resid 28 and name HA) 3.364 0.929 3.409 peak 828 weight 1.00000E+00 volume 1.23525E+04 ppm1 0.730 ppm2 4.711
ASSI { 788} (resid 29 and name HB1) (resid 29 and name HB2) 1.963 0.163 2.589 peak 788 weight 1.00000E+00 volume 2.23775E+06 ppm1 1.256 ppm2 1.815
ASSI { 790} (resid 29 and name HA) (resid 29 and name HB1) 2.578 0.693 1.773 peak 790 weight 1.00000E+00 volume 6.03174E+04 ppm1 5.248 ppm2 1.815
ASSI { 791} (resid 29 and name HA) (resid 29 and name HG) 2.819 0.766 0.846 peak 791 weight 1.00000E+00 volume 3.66811E+04 ppm1 5.251 ppm2 1.559
ASSI { 792} (resid 29 and name HA) (resid 29 and name HB2) 2.410 0.61 1.723 peak 792 weight 1.00000E+00 volume 9.69227E+04 ppm1 5.248 ppm2 1.296
ASSI { 793} (resid 29 and name HD2#) (resid 29 and name HA) 2.252 0.452 3.076 peak 793 weight 1.00000E+00 volume 1.16462E+05 ppm1 5.253 ppm2 0.732
ASSI { 797} (resid 29 and name HD2#) (resid 29 and name HB1) 2.127 0.327 4.038 peak 797 weight 1.00000E+00 volume 1.90643E+06 ppm1 1.784 ppm2 0.745
ASSI { 798} (resid 29 and name HD2#) (resid 29 and name HB2) 2.347 0.547 4.104 peak 798 weight 1.00000E+00 volume 8.31743E+04 ppm1 1.256 ppm2 0.751
ASSI { 803} (resid 29 and name HB1) (resid 29 and name HG) 2.577 0.693 1.773 peak 803 weight 1.00000E+00 volume 4.99030E+04 ppm1 1.789 ppm2 1.561
ASSI { 802} (resid 29 and name HG) (resid 29 and name HB2) 2.766 0.75 1.83 peak 802 weight 1.00000E+00 volume 2.43647E+04 ppm1 1.266 ppm2 1.561
ASSI { 810} (resid 29 and name HD1#) (resid 29 and name HB1) 2.437 0.637 5.031 peak 810 weight 1.00000E+00 volume 8.44071E+05 ppm1 0.685 ppm2 1.808
ASSI { 808} (resid 29 and name HD1#) (resid 29 and name HG) 2.072 0.272 3.921 peak 808 weight 1.00000E+00 volume 1.24442E+05 ppm1 1.531 ppm2 0.735
ASSI { 812} (resid 29 and name HD1#) (resid 29 and name HB2) 2.191 0.391 4.957 peak 812 weight 1.00000E+00 volume 1.28003E+05 ppm1 0.685 ppm2 1.298
ASSI { 818} (resid 29 and name HD1#) (resid 29 and name HA) 1.939 0.139 3.882 peak 818 weight 1.00000E+00 volume 3.06427E+05 ppm1 0.689 ppm2 5.305
ASSI { 819} (resid 29 and name HD2#) (resid 29 and name HG) 2.186 0.386 3.056 peak 819 weight 1.00000E+00 volume 1.40141E+05 ppm1 0.730 ppm2 1.571
ASSI { 541} (resid 29 and name HD1#) (resid 30 and name HB1) 3.599 1 4.48 peak 541 weight 1.00000E+00 volume 8.12834E+04 ppm1 3.706 ppm2 0.693
ASSI { 548} (resid 29 and name HD1#) (resid 30 and name HB2) 3.324 0.917 4.397 peak 548 weight 1.00000E+00 volume 1.16605E+04 ppm1 3.747 ppm2 0.701
ASSI { 826} (resid 29 and name HD2#) (resid 30 and name HB2) 3.285 0.905 4.385 peak 826 weight 1.00000E+00 volume 1.40599E+05 ppm1 0.728 ppm2 3.771
OR { 826} (resid 16 and name HA) (resid 29 and name HD2#)
ASSI { 105} (resid 29 and name HD1#) (resid 38 and name HA) 2.379 0.579 3.114 peak 105 weight 1.00000E+00 volume 9.73648E+05 ppm1 5.335 ppm2 0.694
OR { 105} (resid 29 and name HD2#) (resid 38 and name HA)
ASSI { 113} (resid 29 and name HD1#) (resid 38 and name HB#) 2.026 0.226 4.508 peak 113 weight 1.00000E+00 volume 2.94935E+05 ppm1 1.089 ppm2 0.690
ASSI { 543} (resid 30 and name HA) (resid 13 and name HG2#) 2.330 0.53 2.199 peak 543 weight 1.00000E+00 volume 1.18560E+05 ppm1 4.457 ppm2 0.702
OR { 543} (resid 13 and name HD1#) (resid 30 and name HA)
ASSI { 1963} (resid 30 and name HA) (resid 13 and name HG2#) 2.684 0.725 2.305 peak 1963 weight 1.00000E+00 volume 4.72312E+05 ppm1 0.729 ppm2 4.505
ASSI { 538} (resid 30 and name HA) (resid 29 and name HB1) 3.249 0.895 1.975 peak 538 weight 1.00000E+00 volume 1.50118E+05 ppm1 4.461 ppm2 1.807
ASSI { 1929} (resid 30 and name HA) (resid 29 and name HA) 3.110 0.853 0.933 peak 1929 weight 1.00000E+00 volume 1.81790E+04 ppm1 4.456 ppm2 5.297
ASSI { 528} (resid 30 and name HA) (resid 30 and name HB1) 1.970 0.17 1.591 peak 528 weight 1.00000E+00 volume 9.02340E+05 ppm1 3.702 ppm2 4.484
ASSI { 529} (resid 30 and name HA) (resid 30 and name HB2) 1.975 0.175 1.592 peak 529 weight 1.00000E+00 volume 9.47523E+04 ppm1 3.746 ppm2 4.478
ASSI { 532} (resid 30 and name HB2) (resid 30 and name HB1) 1.800 0.00 2.516 peak 532 weight 1.00000E+00 volume 5.36215E+06 ppm1 3.703 ppm2 3.796
ASSI { 1432} (resid 31 and name HA) (resid 31 and name HB2) 2.580 0.694 1.774 peak 1432 weight 1.00000E+00 volume 5.99216E+05 ppm1 5.313 ppm2 2.035
ASSI { 2152} (resid 31 and name HA) (resid 35 and name HG2) 2.979 0.814 1.894 peak 2152 weight 1.00000E+00 volume 3.12079E+04 ppm1 5.307 ppm2 2.220
ASSI { 204} (resid 32 and name HB2) (resid 32 and name HA) 2.159 0.359 1.648 peak 204 weight 1.00000E+00 volume 1.74244E+06 ppm1 4.868 ppm2 2.520
ASSI { 206} (resid 32 and name HB2) (resid 32 and name HB1) 1.846 0.046 2.554 peak 206 weight 1.00000E+00 volume 4.38002E+05 ppm1 2.513 ppm2 2.792
ASSI { 205} (resid 32 and name HA) (resid 32 and name HB1) 2.316 0.516 1.695 peak 205 weight 1.00000E+00 volume 1.14450E+06 ppm1 4.870 ppm2 2.801
ASSI { 214} (resid 32 and name HB2) (resid 35 and name HB2) 3.792 1.058 2.138 peak 214 weight 1.00000E+00 volume 5.94544E+04 ppm1 2.511 ppm2 1.977
ASSI { 61} (resid 33 and name HA2) (resid 33 and name HA1) 2.032 0.232 0.610 peak 61 weight 1.00000E+00 volume 1.59518E+05 ppm1 4.009 ppm2 3.598
ASSI { 132} (resid 34 and name HD22) (resid 83 and name HA) 3.530 0.979 1.059 peak 132 weight 1.00000E+00 volume 8.26978E+03 ppm1 4.404 ppm2 7.094
ASSI { 212} (resid 35 and name HB2) (resid 32 and name HB1) 3.254 0.896 2.976 peak 212 weight 1.00000E+00 volume 1.43679E+04 ppm1 2.783 ppm2 1.954
ASSI { 402} (resid 35 and name HB1) (resid 35 and name HA) 2.755 0.746 1.826 peak 402 weight 1.00000E+00 volume 4.04404E+05 ppm1 2.108 ppm2 4.697
ASSI { 403} (resid 35 and name HB2) (resid 35 and name HA) 2.410 0.61 1.723 peak 403 weight 1.00000E+00 volume 5.35628E+05 ppm1 2.006 ppm2 4.707
ASSI { 405} (resid 35 and name HG2) (resid 35 and name HA) 2.734 0.74 1.82 peak 405 weight 1.00000E+00 volume 3.45188E+05 ppm1 4.685 ppm2 2.296
ASSI { 406} (resid 35 and name HG1) (resid 35 and name HA) 2.206 0.406 1.662 peak 406 weight 1.00000E+00 volume 1.03994E+05 ppm1 4.683 ppm2 2.137
OR { 406} (resid 35 and name HB1) (resid 35 and name HA)
ASSI { 408} (resid 35 and name HB2) (resid 35 and name HB1) 1.800 0.00 2.516 peak 408 weight 1.00000E+00 volume 1.99647E+05 ppm1 2.107 ppm2 1.986
ASSI { 411} (resid 35 and name HG1) (resid 35 and name HA) 2.781 0.754 1.834 peak 411 weight 1.00000E+00 volume 4.32619E+04 ppm1 2.126 ppm2 4.701
ASSI { 412} (resid 35 and name HG2) (resid 35 and name HG1) 1.800 0.00 2.516 peak 412 weight 1.00000E+00 volume 6.64956E+06 ppm1 2.128 ppm2 2.303
ASSI { 2108} (resid 35 and name HG2) (resid 35 and name HB2) 2.338 0.538 2.701 peak 2108 weight 1.00000E+00 volume 5.57571E+04 ppm1 2.010 ppm2 2.297
ASSI { 2109} (resid 35 and name HG2) (resid 35 and name HB1) 2.303 0.503 2.691 peak 2109 weight 1.00000E+00 volume 1.18282E+06 ppm1 2.099 ppm2 2.297
ASSI { 796} (resid 36 and name HD1#) (resid 29 and name HB1) 2.655 0.717 5.097 peak 796 weight 1.00000E+00 volume 5.04179E+05 ppm1 1.787 ppm2 0.924
OR { 796} (resid 29 and name HB1) (resid 27 and name HB2)
ASSI { 813} (resid 36 and name HD2#) (resid 29 and name HD1#) 2.064 0.264 6.319 peak 813 weight 1.00000E+00 volume 2.28730E+06 ppm1 0.687 ppm2 1.108
OR { 813} (resid 29 and name HD1#) (resid 27 and name HG)
ASSI { 817} (resid 36 and name HA) (resid 29 and name HD1#) 2.901 0.79 4.17 peak 817 weight 1.00000E+00 volume 2.65250E+04 ppm1 0.684 ppm2 4.688
OR { 817} (resid 29 and name HD1#) (resid 28 and name HA)
ASSI { 2090} (resid 36 and name HD1#) (resid 29 and name HB1) 2.261 0.461 4.978 peak 2090 weight 1.00000E+00 volume 6.92411E+04 ppm1 0.905 ppm2 1.814
ASSI { 1926} (resid 36 and name HD2#) (resid 31 and name HB2) 2.230 0.43 4.069 peak 1926 weight 1.00000E+00 volume 1.43821E+06 ppm1 2.027 ppm2 1.130
!was HD1#
ASSI { 1927} (resid 36 and name HD2#) (resid 31 and name HB2) 2.223 0.423 2.067 peak 1927 weight 1.00000E+00 volume 1.23076E+05 ppm1 2.027 ppm2 0.961
ASSI { 1431} (resid 36 and name HA) (resid 31 and name HA) 2.573 0.692 0.772 peak 1431 weight 1.00000E+00 volume 6.09015E+05 ppm1 5.312 ppm2 4.746
!was HD1#
ASSI { 2089} (resid 36 and name HD2#) (resid 31 and name HA) 2.661 0.718 2.198 peak 2089 weight 1.00000E+00 volume 2.70390E+04 ppm1 0.906 ppm2 5.302
ASSI { 2076} (resid 36 and name HD2#) (resid 36 and name HA) 2.793 0.758 3.238 peak 2076 weight 1.00000E+00 volume 3.83143E+04 ppm1 4.708 ppm2 1.111
ASSI { 2082} (resid 36 and name HD1#) (resid 36 and name HG) 2.756 0.747 4.127 peak 2082 weight 1.00000E+00 volume 4.02889E+05 ppm1 1.538 ppm2 0.885
ASSI { 2083} (resid 36 and name HD2#) (resid 36 and name HG) 2.763 0.749 3.229 peak 2083 weight 1.00000E+00 volume 3.96713E+05 ppm1 1.534 ppm2 1.162
ASSI { 2075} (resid 36 and name HD1#) (resid 36 and name HA) 2.133 0.333 3.94 peak 2075 weight 1.00000E+00 volume 7.29395E+04 ppm1 4.711 ppm2 0.939
ASSI { 2077} (resid 37 and name HG2) (resid 36 and name HA) 2.997 0.819 1.899 peak 2077 weight 1.00000E+00 volume 1.57615E+04 ppm1 4.713 ppm2 1.379
ASSI { 2091} (resid 37 and name HG2) (resid 36 and name HD1#) 2.058 0.258 3.017 peak 2091 weight 1.00000E+00 volume 1.25857E+05 ppm1 0.903 ppm2 1.343
ASSI { 1409} (resid 37 and name HB2) (resid 37 and name HA) 2.293 0.493 1.688 peak 1409 weight 1.00000E+00 volume 4.62737E+05 ppm1 1.526 ppm2 4.794
ASSI { 1419} (resid 37 and name HG2) (resid 37 and name HA) 2.766 0.75 1.83 peak 1419 weight 1.00000E+00 volume 2.39656E+05 ppm1 1.302 ppm2 4.791
ASSI { 1420} (resid 37 and name HG1) (resid 37 and name HA) 2.758 0.747 1.827 peak 1420 weight 1.00000E+00 volume 4.01584E+05 ppm1 1.232 ppm2 4.796
ASSI { 1421} (resid 37 and name HG1) (resid 37 and name HE1) 2.882 0.785 2.865 peak 1421 weight 1.00000E+00 volume 3.08295E+05 ppm1 1.231 ppm2 2.831
ASSI { 1422} (resid 37 and name HG2) (resid 37 and name HE1) 2.951 0.805 2.885 peak 1422 weight 1.00000E+00 volume 2.57863E+04 ppm1 1.295 ppm2 2.825
ASSI { 1423} (resid 37 and name HE1) (resid 37 and name HB1) 3.260 0.898 2.978 peak 1423 weight 1.00000E+00 volume 1.08148E+04 ppm1 1.690 ppm2 2.820
ASSI { 1424} (resid 37 and name HB2) (resid 37 and name HE1) 3.139 0.862 2.942 peak 1424 weight 1.00000E+00 volume 1.84751E+05 ppm1 1.525 ppm2 2.831
ASSI { 1425} (resid 37 and name HB2) (resid 37 and name HB1) 1.945 0.145 2.584 peak 1425 weight 1.00000E+00 volume 2.52139E+06 ppm1 1.525 ppm2 1.703
ASSI { 1427} (resid 37 and name HG2) (resid 37 and name HB2) 2.673 0.722 2.802 peak 1427 weight 1.00000E+00 volume 4.83875E+05 ppm1 1.533 ppm2 1.282
ASSI { 1429} (resid 37 and name HA) (resid 37 and name HD1) 3.210 0.883 1.963 peak 1429 weight 1.00000E+00 volume 1.61398E+05 ppm1 1.558 ppm2 4.798
ASSI { 1430} (resid 37 and name HA) (resid 37 and name HD2) 3.078 0.843 1.923 peak 1430 weight 1.00000E+00 volume 2.07892E+05 ppm1 1.602 ppm2 4.795
ASSI { 1410} (resid 37 and name HA) (resid 37 and name HB1) 2.403 0.603 1.721 peak 1410 weight 1.00000E+00 volume 5.61306E+05 ppm1 1.686 ppm2 4.789
ASSI { 2007} (resid 37 and name HG2) (resid 37 and name HE2) 3.578 0.993 3.073 peak 2007 weight 1.00000E+00 volume 8.41957E+04 ppm1 1.297 ppm2 2.543
ASSI { 2008} (resid 37 and name HG1) (resid 37 and name HE2) 2.933 0.8 2.88 peak 2008 weight 1.00000E+00 volume 1.78459E+04 ppm1 1.229 ppm2 2.557
ASSI { 2009} (resid 37 and name HB2) (resid 37 and name HE2) 3.292 0.908 2.988 peak 2009 weight 1.00000E+00 volume 6.28168E+03 ppm1 1.523 ppm2 2.514
ASSI { 2010} (resid 37 and name HE2) (resid 37 and name HB1) 3.586 0.996 3.076 peak 2010 weight 1.00000E+00 volume 7.47109E+03 ppm1 1.687 ppm2 2.545
ASSI { 2011} (resid 37 and name HG1) (resid 37 and name HD2) 2.206 0.406 2.662 peak 2011 weight 1.00000E+00 volume 1.26722E+05 ppm1 1.235 ppm2 1.588
ASSI { 2012} (resid 37 and name HG2) (resid 37 and name HD2) 2.397 0.597 2.719 peak 2012 weight 1.00000E+00 volume 8.31677E+04 ppm1 1.302 ppm2 1.584
ASSI { 2013} (resid 37 and name HG1) (resid 37 and name HB1) 2.259 0.459 2.678 peak 2013 weight 1.00000E+00 volume 8.40538E+04 ppm1 1.239 ppm2 1.745
ASSI { 1428} (resid 37 and name HG2) (resid 37 and name HB1) 2.541 0.682 2.762 peak 1428 weight 1.00000E+00 volume 6.56800E+05 ppm1 1.685 ppm2 1.286
ASSI { 2015} (resid 37 and name HE1) (resid 37 and name HD2) 2.427 0.627 2.728 peak 2015 weight 1.00000E+00 volume 8.64102E+05 ppm1 1.592 ppm2 2.867
ASSI { 2016} (resid 37 and name HE1) (resid 37 and name HD1) 2.514 0.674 2.754 peak 2016 weight 1.00000E+00 volume 1.95153E+04 ppm1 1.559 ppm2 2.859
ASSI { 106} (resid 38 and name HA) (resid 28 and name HB2) 3.054 0.836 1.916 peak 106 weight 1.00000E+00 volume 2.17625E+05 ppm1 5.338 ppm2 3.538
ASSI { 104} (resid 38 and name HA) (resid 38 and name HB#) 1.965 0.165 2.089 peak 104 weight 1.00000E+00 volume 3.29862E+05 ppm1 5.335 ppm2 1.107
ASSI { 638} (resid 38 and name HA) (resid 39 and name HA) 3.729 1.039 1.119 peak 638 weight 1.00000E+00 volume 1.69329E+04 ppm1 4.514 ppm2 5.381
ASSI { 1683} (resid 38 and name HB#) (resid 79 and name HB) 2.639 0.712 2.292 peak 1683 weight 1.00000E+00 volume 5.23495E+05 ppm1 1.397 ppm2 1.103
ASSI { 632} (resid 39 and name HA) (resid 39 and name HB) 2.232 0.432 0.670 peak 632 weight 1.00000E+00 volume 9.01930E+04 ppm1 4.041 ppm2 4.524
ASSI { 640} (resid 39 and name HA) (resid 39 and name HG1) 2.082 0.282 1.500 peak 640 weight 1.00000E+00 volume 2.16718E+06 ppm1 4.515 ppm2 1.137
ASSI { 641} (resid 39 and name HB) (resid 39 and name HG1) 2.094 0.294 0.628 peak 641 weight 1.00000E+00 volume 2.09799E+06 ppm1 4.039 ppm2 1.150
ASSI { 647} (resid 39 and name HA) (resid 39 and name HG2#) 2.303 0.503 2.191 peak 647 weight 1.00000E+00 volume 3.64083E+04 ppm1 1.120 ppm2 4.533
ASSI { 648} (resid 39 and name HB) (resid 39 and name HG2#) 2.136 0.336 2.141 peak 648 weight 1.00000E+00 volume 7.16296E+04 ppm1 1.120 ppm2 4.076
ASSI { 514} (resid 40 and name HA) (resid 26 and name HB2) 3.358 0.927 2.007 peak 514 weight 1.00000E+00 volume 1.23205E+05 ppm1 5.538 ppm2 1.760
ASSI { 516} (resid 40 and name HB1) (resid 26 and name HG1) 3.225 0.888 2.968 peak 516 weight 1.00000E+00 volume 1.57014E+05 ppm1 3.578 ppm2 1.281
ASSI { 517} (resid 40 and name HB2) (resid 26 and name HG1) 3.448 0.954 3.034 peak 517 weight 1.00000E+00 volume 1.28949E+04 ppm1 3.663 ppm2 1.284
ASSI { 519} (resid 40 and name HB1) (resid 26 and name HG2) 2.430 0.63 2.729 peak 519 weight 1.00000E+00 volume 7.53681E+04 ppm1 3.580 ppm2 1.137
OR { 519} (resid 72 and name HG1#) (resid 40 and name HB1)
ASSI { 522} (resid 40 and name HA) (resid 26 and name HG1) 3.515 0.974 2.054 peak 522 weight 1.00000E+00 volume 9.36803E+04 ppm1 5.538 ppm2 1.295
ASSI { 504} (resid 40 and name HB1) (resid 27 and name HA) 3.060 0.838 1.918 peak 504 weight 1.00000E+00 volume 1.98864E+04 ppm1 3.578 ppm2 4.672
ASSI { 505} (resid 40 and name HB2) (resid 27 and name HA) 2.766 0.75 1.83 peak 505 weight 1.00000E+00 volume 1.59554E+05 ppm1 3.661 ppm2 4.677
ASSI { 506} (resid 40 and name HA) (resid 27 and name HA) 2.179 0.379 0.654 peak 506 weight 1.00000E+00 volume 1.65176E+06 ppm1 5.538 ppm2 4.656
ASSI { 515} (resid 40 and name HA) (resid 27 and name HB2) 3.291 0.907 1.987 peak 515 weight 1.00000E+00 volume 1.38966E+05 ppm1 5.536 ppm2 1.649
OR { 515} (resid 40 and name HA) (resid 26 and name HB1)
ASSI { 634} (resid 40 and name HB1) (resid 39 and name HA) 2.619 0.706 1.786 peak 634 weight 1.00000E+00 volume 5.47663E+05 ppm1 4.515 ppm2 3.566
OR { 634} (resid 28 and name HB2) (resid 39 and name HA)
ASSI { 502} (resid 40 and name HA) (resid 40 and name HB1) 2.132 0.332 1.64 peak 502 weight 1.00000E+00 volume 1.14120E+06 ppm1 3.578 ppm2 5.555
ASSI { 503} (resid 40 and name HA) (resid 40 and name HB2) 1.930 0.13 1.579 peak 503 weight 1.00000E+00 volume 9.13162E+04 ppm1 3.665 ppm2 5.550
ASSI { 507} (resid 40 and name HB1) (resid 40 and name HB2) 1.800 0.00 2.516 peak 507 weight 1.00000E+00 volume 5.43487E+05 ppm1 3.580 ppm2 3.698
ASSI { 494} (resid 40 and name HA) (resid 41 and name HB2) 4.284 1.205 1.716 peak 494 weight 1.00000E+00 volume 1.18831E+04 ppm1 3.738 ppm2 5.559
ASSI { 496} (resid 40 and name HA) (resid 41 and name HA) 3.273 0.902 0.982 peak 496 weight 1.00000E+00 volume 1.14233E+04 ppm1 4.614 ppm2 5.560
ASSI { 511} (resid 40 and name HA) (resid 72 and name HB) 3.105 0.852 0.932 peak 511 weight 1.00000E+00 volume 1.97023E+05 ppm1 5.538 ppm2 2.040
ASSI { 1448} (resid 41 and name HB2) (resid 26 and name HB2) 2.693 0.728 1.808 peak 1448 weight 1.00000E+00 volume 4.63479E+05 ppm1 1.733 ppm2 3.749
ASSI { 487} (resid 41 and name HA) (resid 41 and name HB2) 1.921 0.121 1.576 peak 487 weight 1.00000E+00 volume 3.51669E+06 ppm1 4.614 ppm2 3.735
ASSI { 488} (resid 41 and name HA) (resid 41 and name HB1) 1.949 0.149 1.585 peak 488 weight 1.00000E+00 volume 3.22394E+06 ppm1 4.613 ppm2 3.811
ASSI { 196} (resid 42 and name HB1) (resid 26 and name HG2) 3.237 0.891 2.971 peak 196 weight 1.00000E+00 volume 9.00370E+03 ppm1 3.160 ppm2 1.157
ASSI { 197} (resid 42 and name HB2) (resid 26 and name HG2) 3.304 0.911 2.991 peak 197 weight 1.00000E+00 volume 1.45918E+04 ppm1 3.032 ppm2 1.154
ASSI { 187} (resid 42 and name HB1) (resid 42 and name HA) 2.278 0.478 1.683 peak 187 weight 1.00000E+00 volume 1.26501E+06 ppm1 3.157 ppm2 4.397
ASSI { 188} (resid 42 and name HB2) (resid 42 and name HA) 2.273 0.473 1.682 peak 188 weight 1.00000E+00 volume 1.28149E+06 ppm1 3.036 ppm2 4.383
ASSI { 101} (resid 43 and name HB#) (resid 41 and name HA) 2.861 0.778 2.358 peak 101 weight 1.00000E+00 volume 3.22243E+05 ppm1 1.263 ppm2 4.643
ASSI { 95} (resid 43 and name HA) (resid 43 and name HB#) 1.804 0.004 2.041 peak 95 weight 1.00000E+00 volume 1.82125E+03 ppm1 3.909 ppm2 1.286
ASSI { 54} (resid 44 and name HA2) (resid 44 and name HA1) 1.888 0.088 0.567 peak 54 weight 1.00000E+00 volume 3.43127E+05 ppm1 3.444 ppm2 4.103
ASSI { 1492} (resid 45 and name HE#) (resid 24 and name HE2) 3.023 0.827 4.307 peak 1492 weight 1.00000E+00 volume 2.31374E+05 ppm1 2.583 ppm2 6.895
OR { 1492} (resid 21 and name HD21) (resid 24 and name HE2)
ASSI { 1493} (resid 45 and name HD#) (resid 24 and name HE2) 3.476 0.963 4.443 peak 1493 weight 1.00000E+00 volume 1.00231E+05 ppm1 2.584 ppm2 7.086
ASSI { 1911} (resid 45 and name HB2) (resid 24 and name HB1) 3.186 0.876 2.956 peak 1911 weight 1.00000E+00 volume 1.69047E+05 ppm1 3.253 ppm2 1.762
ASSI { 1913} (resid 45 and name HB2) (resid 24 and name HG2) 3.255 0.896 2.976 peak 1913 weight 1.00000E+00 volume 1.48595E+05 ppm1 3.256 ppm2 1.143
ASSI { 1919} (resid 45 and name HB2) (resid 25 and name HA1) 3.098 0.849 1.929 peak 1919 weight 1.00000E+00 volume 1.99903E+05 ppm1 3.257 ppm2 4.363
ASSI { 1920} (resid 45 and name HB1) (resid 25 and name HA1) 2.648 0.714 1.794 peak 1920 weight 1.00000E+00 volume 5.12989E+05 ppm1 2.814 ppm2 4.397
ASSI { 191} (resid 45 and name HE#) (resid 42 and name HB1) 3.594 0.998 4.478 peak 191 weight 1.00000E+00 volume 8.19686E+04 ppm1 3.153 ppm2 6.875
ASSI { 192} (resid 45 and name HE#) (resid 42 and name HB2) 3.675 1.023 4.503 peak 192 weight 1.00000E+00 volume 7.16787E+04 ppm1 3.033 ppm2 6.861
ASSI { 193} (resid 45 and name HE#) (resid 42 and name HA) 3.710 1.033 3.513 peak 193 weight 1.00000E+00 volume 6.77908E+04 ppm1 4.399 ppm2 6.866
ASSI { 1904} (resid 45 and name HB1) (resid 45 and name HA) 2.229 0.429 1.669 peak 1904 weight 1.00000E+00 volume 1.44189E+06 ppm1 4.830 ppm2 2.839
ASSI { 1909} (resid 45 and name HB1) (resid 45 and name HB2) 2.022 0.222 2.607 peak 1909 weight 1.00000E+00 volume 1.83323E+06 ppm1 2.807 ppm2 3.290
ASSI { 1916} (resid 45 and name HD#) (resid 45 and name HB1) 2.954 0.806 4.286 peak 1916 weight 1.00000E+00 volume 2.65874E+05 ppm1 2.809 ppm2 7.078
ASSI { 1917} (resid 45 and name HD#) (resid 45 and name HB2) 2.888 0.786 4.266 peak 1917 weight 1.00000E+00 volume 3.04686E+05 ppm1 3.247 ppm2 7.071
ASSI { 1918} (resid 45 and name HD#) (resid 45 and name HA) 2.706 0.732 3.212 peak 1918 weight 1.00000E+00 volume 4.50274E+05 ppm1 4.826 ppm2 7.081
ASSI { 1908} (resid 45 and name HB2) (resid 45 and name HA) 2.277 0.477 1.683 peak 1908 weight 1.00000E+00 volume 2.35534E+04 ppm1 3.252 ppm2 4.839
ASSI { 48} (resid 46 and name HA2) (resid 24 and name HB1) 3.577 0.993 2.073 peak 48 weight 1.00000E+00 volume 8.43530E+04 ppm1 3.552 ppm2 1.744
ASSI { 44} (resid 46 and name HA2) (resid 46 and name HA1) 1.891 0.091 0.567 peak 44 weight 1.00000E+00 volume 3.71121E+05 ppm1 3.549 ppm2 4.967
ASSI { 51} (resid 46 and name HA2) (resid 47 and name HD1#) 2.999 0.82 2.4 peak 51 weight 1.00000E+00 volume 2.48300E+04 ppm1 3.549 ppm2 1.001
ASSI { 52} (resid 46 and name HA1) (resid 47 and name HD1#) 2.938 0.801 2.381 peak 52 weight 1.00000E+00 volume 3.52038E+04 ppm1 4.948 ppm2 0.994
ASSI { 50} (resid 46 and name HA2) (resid 71 and name HG2#) 3.217 0.885 2.465 peak 50 weight 1.00000E+00 volume 1.59419E+05 ppm1 3.549 ppm2 1.193
ASSI { 53} (resid 46 and name HA1) (resid 71 and name HG2#) 3.201 0.88 2.46 peak 53 weight 1.00000E+00 volume 1.64172E+05 ppm1 4.951 ppm2 1.193
ASSI { 1897} (resid 47 and name HG2#) (resid 22 and name HE1) 2.885 0.786 3.366 peak 1897 weight 1.00000E+00 volume 4.20916E+04 ppm1 1.086 ppm2 3.136
OR { 1897} (resid 47 and name HG2#) (resid 22 and name HE2)
ASSI { 1318} (resid 47 and name HB) (resid 47 and name HA) 2.969 0.811 0.891 peak 1318 weight 1.00000E+00 volume 2.07645E+04 ppm1 2.128 ppm2 3.978
ASSI { 1322} (resid 47 and name HG2#) (resid 47 and name HA) 2.027 0.227 2.108 peak 1322 weight 1.00000E+00 volume 4.43434E+05 ppm1 3.974 ppm2 0.986
ASSI { 1881} (resid 47 and name HG12) (resid 47 and name HB) 2.375 0.575 1.712 peak 1881 weight 1.00000E+00 volume 9.85457E+05 ppm1 2.128 ppm2 1.106
ASSI { 1882} (resid 47 and name HB) (resid 47 and name HD1#) 2.558 0.688 2.268 peak 1882 weight 1.00000E+00 volume 6.30100E+05 ppm1 2.132 ppm2 0.969
ASSI { 1883} (resid 47 and name HG11) (resid 47 and name HA) 2.615 0.705 1.785 peak 1883 weight 1.00000E+00 volume 5.52161E+05 ppm1 1.716 ppm2 3.998
ASSI { 1321} (resid 47 and name HG12) (resid 47 and name HA) 2.316 0.516 1.695 peak 1321 weight 1.00000E+00 volume 1.14379E+06 ppm1 3.972 ppm2 1.163
ASSI { 1885} (resid 47 and name HG11) (resid 47 and name HB) 2.708 0.732 1.812 peak 1885 weight 1.00000E+00 volume 4.47964E+05 ppm1 1.718 ppm2 2.161
ASSI { 1887} (resid 47 and name HG12) (resid 47 and name HG11) 1.821 0.021 2.546 peak 1887 weight 1.00000E+00 volume 2.96407E+06 ppm1 1.714 ppm2 1.217
ASSI { 1889} (resid 47 and name HG11) (resid 47 and name HD1#) 2.176 0.376 3.153 peak 1889 weight 1.00000E+00 volume 1.67426E+05 ppm1 1.709 ppm2 0.990
ASSI { 1891} (resid 47 and name HG12) (resid 47 and name HD1#) 2.191 0.391 3.157 peak 1891 weight 1.00000E+00 volume 1.20957E+05 ppm1 1.189 ppm2 0.988
ASSI { 1893} (resid 47 and name HG11) (resid 47 and name HG2#) 2.036 0.236 3.111 peak 1893 weight 1.00000E+00 volume 3.40907E+05 ppm1 1.087 ppm2 1.740
ASSI { 1894} (resid 47 and name HG2#) (resid 47 and name HB) 1.940 0.14 2.082 peak 1894 weight 1.00000E+00 volume 3.96570E+05 ppm1 1.088 ppm2 2.158
ASSI { 478} (resid 47 and name HB) (resid 48 and name HB2) 2.618 0.705 1.785 peak 478 weight 1.00000E+00 volume 1.77059E+04 ppm1 4.237 ppm2 2.153
ASSI { 1899} (resid 47 and name HG2#) (resid 48 and name HB2) 2.165 0.365 3.15 peak 1899 weight 1.00000E+00 volume 1.71493E+06 ppm1 1.085 ppm2 4.214
ASSI { 1900} (resid 47 and name HG2#) (resid 48 and name HA) 3.053 0.836 2.416 peak 1900 weight 1.00000E+00 volume 2.18055E+05 ppm1 1.086 ppm2 4.409
ASSI { 1521} (resid 48 and name HB1) (resid 22 and name HE1) 3.232 0.889 2.969 peak 1521 weight 1.00000E+00 volume 1.55112E+05 ppm1 3.130 ppm2 3.977
OR { 1521} (resid 22 and name HE1) (resid 47 and name HA)
ASSI { 481} (resid 48 and name HB2) (resid 24 and name HD2) 2.688 0.726 2.806 peak 481 weight 1.00000E+00 volume 4.68431E+05 ppm1 4.236 ppm2 1.774
OR { 481} (resid 69 and name HG2) (resid 48 and name HB2)
ASSI { 484} (resid 48 and name HA) (resid 24 and name HD1) 2.672 0.721 1.801 peak 484 weight 1.00000E+00 volume 2.55314E+04 ppm1 4.392 ppm2 1.354
ASSI { 485} (resid 48 and name HA) (resid 24 and name HG2) 2.915 0.794 1.874 peak 485 weight 1.00000E+00 volume 2.88007E+05 ppm1 4.387 ppm2 1.129
OR { 485} (resid 47 and name HG12) (resid 48 and name HA)
ASSI { 486} (resid 48 and name HB2) (resid 24 and name HG2) 2.774 0.752 2.832 peak 486 weight 1.00000E+00 volume 4.12603E+04 ppm1 4.235 ppm2 1.116
OR { 486} (resid 47 and name HG12) (resid 48 and name HB2)
ASSI { 477} (resid 48 and name HA) (resid 47 and name HB) 3.109 0.853 0.933 peak 477 weight 1.00000E+00 volume 1.11239E+04 ppm1 4.391 ppm2 2.167
ASSI { 461} (resid 48 and name HA) (resid 48 and name HB2) 2.150 0.35 1.645 peak 461 weight 1.00000E+00 volume 9.67757E+05 ppm1 4.390 ppm2 4.237
ASSI { 466} (resid 48 and name HA) (resid 48 and name HB1) 2.093 0.293 1.628 peak 466 weight 1.00000E+00 volume 2.10193E+06 ppm1 4.388 ppm2 3.949
ASSI { 465} (resid 48 and name HB1) (resid 48 and name HB2) 1.875 0.075 2.563 peak 465 weight 1.00000E+00 volume 3.70285E+05 ppm1 4.242 ppm2 3.961
ASSI { 1896} (resid 49 and name HB1) (resid 47 and name HG2#) 2.932 0.8 3.38 peak 1896 weight 1.00000E+00 volume 2.78251E+05 ppm1 1.085 ppm2 2.910
ASSI { 1877} (resid 49 and name HD#) (resid 48 and name HA) 3.621 1.006 3.486 peak 1877 weight 1.00000E+00 volume 7.84164E+04 ppm1 4.393 ppm2 7.253
ASSI { 2048} (resid 50 and name HG2) (resid 48 and name HB2) 3.056 0.837 2.917 peak 2048 weight 1.00000E+00 volume 2.24621E+04 ppm1 4.236 ppm2 2.280
ASSI { 357} (resid 50 and name HB2) (resid 50 and name HA) 2.066 0.266 1.62 peak 357 weight 1.00000E+00 volume 2.27513E+06 ppm1 4.282 ppm2 1.913
ASSI { 353} (resid 50 and name HB1) (resid 50 and name HA) 2.018 0.218 1.605 peak 353 weight 1.00000E+00 volume 2.61617E+06 ppm1 4.284 ppm2 1.871
ASSI { 362} (resid 50 and name HB2) (resid 50 and name HB1) 1.800 0.00 2.516 peak 362 weight 1.00000E+00 volume 1.21451E+07 ppm1 1.903 ppm2 1.862
ASSI { 365} (resid 50 and name HB1) (resid 50 and name HG1) 2.495 0.669 2.749 peak 365 weight 1.00000E+00 volume 2.97377E+04 ppm1 1.842 ppm2 2.187
ASSI { 366} (resid 50 and name HG2) (resid 50 and name HG1) 1.800 0.00 2.516 peak 366 weight 1.00000E+00 volume 6.68765E+05 ppm1 2.156 ppm2 2.289
ASSI { 356} (resid 50 and name HG2) (resid 50 and name HA) 2.536 0.681 1.761 peak 356 weight 1.00000E+00 volume 6.64716E+05 ppm1 4.286 ppm2 2.291
ASSI { 354} (resid 50 and name HG1) (resid 50 and name HA) 2.397 0.597 1.719 peak 354 weight 1.00000E+00 volume 9.30820E+05 ppm1 4.282 ppm2 2.186
ASSI { 370} (resid 50 and name HB2) (resid 50 and name HG2) 2.336 0.536 2.701 peak 370 weight 1.00000E+00 volume 1.08703E+06 ppm1 2.276 ppm2 1.888
ASSI { 364} (resid 50 and name HB2) (resid 50 and name HG1) 2.178 0.378 2.653 peak 364 weight 1.00000E+00 volume 5.78202E+04 ppm1 1.901 ppm2 2.193
ASSI { 1998} (resid 50 and name HB2) (resid 52 and name HG2) 2.606 0.702 2.782 peak 1998 weight 1.00000E+00 volume 5.63526E+05 ppm1 1.116 ppm2 1.895
OR { 1998} (resid 50 and name HB1) (resid 52 and name HG2)
ASSI { 355} (resid 50 and name HA) (resid 69 and name HE2) 3.139 0.862 1.942 peak 355 weight 1.00000E+00 volume 1.84780E+05 ppm1 4.281 ppm2 2.880
ASSI { 1256} (resid 50 and name HA) (resid 69 and name HD2) 3.084 0.845 1.925 peak 1256 weight 1.00000E+00 volume 2.14761E+04 ppm1 1.952 ppm2 4.265
ASSI { 1257} (resid 50 and name HA) (resid 69 and name HD1) 3.021 0.826 1.906 peak 1257 weight 1.00000E+00 volume 2.32429E+05 ppm1 1.851 ppm2 4.265
ASSI { 264} (resid 51 and name HA) (resid 19 and name HD2) 3.422 0.947 2.027 peak 264 weight 1.00000E+00 volume 1.10053E+05 ppm1 4.771 ppm2 1.920
OR { 264} (resid 51 and name HA) (resid 50 and name HB2)
OR { 264} (resid 51 and name HA) (resid 69 and name HB2)
ASSI { 260} (resid 51 and name HA) (resid 51 and name HB1) 2.278 0.478 1.684 peak 260 weight 1.00000E+00 volume 1.09611E+05 ppm1 4.771 ppm2 2.931
ASSI { 261} (resid 51 and name HA) (resid 51 and name HB2) 2.229 0.429 1.669 peak 261 weight 1.00000E+00 volume 1.18162E+05 ppm1 4.773 ppm2 2.421
ASSI { 262} (resid 51 and name HB1) (resid 51 and name HB2) 1.818 0.018 2.545 peak 262 weight 1.00000E+00 volume 2.47178E+05 ppm1 2.912 ppm2 2.438
ASSI { 266} (resid 51 and name HA) (resid 52 and name HD2) 2.403 0.603 1.721 peak 266 weight 1.00000E+00 volume 6.91656E+04 ppm1 4.771 ppm2 1.626
ASSI { 1312} (resid 51 and name HB1) (resid 52 and name HB1) 2.735 0.74 1.82 peak 1312 weight 1.00000E+00 volume 4.22436E+05 ppm1 1.514 ppm2 2.874
OR { 1312} (resid 68 and name HG2) (resid 52 and name HB1)
ASSI { 1991} (resid 51 and name HB2) (resid 52 and name HB2) 3.006 0.822 1.902 peak 1991 weight 1.00000E+00 volume 2.39245E+05 ppm1 1.410 ppm2 2.438
OR { 1991} (resid 68 and name HB1) (resid 52 and name HB2)
ASSI { 265} (resid 51 and name HA) (resid 69 and name HG2) 2.682 0.724 1.804 peak 265 weight 1.00000E+00 volume 4.75243E+05 ppm1 4.771 ppm2 1.762
OR { 265} (resid 51 and name HA) (resid 22 and name HD2)
OR { 265} (resid 51 and name HA) (resid 20 and name HB2)
ASSI { 267} (resid 51 and name HA) (resid 69 and name HG1) 2.480 0.664 1.744 peak 267 weight 1.00000E+00 volume 1.33570E+04 ppm1 4.775 ppm2 1.275
ASSI { 1240} (resid 51 and name HA) (resid 69 and name HG2) 2.907 0.792 1.872 peak 1240 weight 1.00000E+00 volume 1.55550E+04 ppm1 1.729 ppm2 4.850
ASSI { 268} (resid 52 and name HD2) (resid 51 and name HB1) 3.025 0.827 2.907 peak 268 weight 1.00000E+00 volume 1.04492E+04 ppm1 2.909 ppm2 1.618
OR { 268} (resid 51 and name HB1) (resid 20 and name HB1)
ASSI { 269} (resid 52 and name HD2) (resid 51 and name HB2) 3.056 0.837 2.917 peak 269 weight 1.00000E+00 volume 8.12852E+03 ppm1 2.406 ppm2 1.604
ASSI { 1303} (resid 52 and name HB2) (resid 52 and name HB1) 1.809 0.009 2.543 peak 1303 weight 1.00000E+00 volume 4.42071E+06 ppm1 1.514 ppm2 1.415
ASSI { 1309} (resid 52 and name HB1) (resid 52 and name HG1) 2.566 0.69 2.77 peak 1309 weight 1.00000E+00 volume 5.91058E+04 ppm1 1.514 ppm2 1.164
ASSI { 1310} (resid 52 and name HB2) (resid 52 and name HG1) 2.532 0.68 2.76 peak 1310 weight 1.00000E+00 volume 6.95837E+04 ppm1 1.414 ppm2 1.161
ASSI { 1306} (resid 52 and name HB1) (resid 52 and name HA) 2.122 0.322 1.636 peak 1306 weight 1.00000E+00 volume 1.93738E+06 ppm1 4.401 ppm2 1.549
ASSI { 1305} (resid 52 and name HB2) (resid 52 and name HA) 2.493 0.668 1.748 peak 1305 weight 1.00000E+00 volume 7.36229E+05 ppm1 4.402 ppm2 1.411
ASSI { 1316} (resid 52 and name HA) (resid 52 and name HG2) 2.655 0.716 1.796 peak 1316 weight 1.00000E+00 volume 2.76654E+04 ppm1 1.119 ppm2 4.417
ASSI { 1308} (resid 52 and name HA) (resid 52 and name HG1) 2.305 0.505 1.692 peak 1308 weight 1.00000E+00 volume 1.17779E+06 ppm1 4.398 ppm2 1.161
ASSI { 2000} (resid 52 and name HD1) (resid 52 and name HA) 3.045 0.834 1.914 peak 2000 weight 1.00000E+00 volume 2.21529E+05 ppm1 1.570 ppm2 4.428
ASSI { 172} (resid 53 and name HA) (resid 53 and name HB1) 2.547 0.684 1.764 peak 172 weight 1.00000E+00 volume 6.46940E+05 ppm1 5.602 ppm2 2.554
ASSI { 173} (resid 53 and name HB2) (resid 53 and name HA) 2.396 0.596 1.719 peak 173 weight 1.00000E+00 volume 9.33736E+05 ppm1 5.600 ppm2 2.078
ASSI { 179} (resid 53 and name HB2) (resid 53 and name HB1) 1.893 0.093 2.568 peak 179 weight 1.00000E+00 volume 3.84389E+06 ppm1 2.058 ppm2 2.556
ASSI { 175} (resid 53 and name HA) (resid 54 and name HB1) 3.237 0.891 1.971 peak 175 weight 1.00000E+00 volume 1.53462E+05 ppm1 5.601 ppm2 0.950
ASSI { 957} (resid 53 and name HD22) (resid 94 and name HB) 3.619 1.006 1.086 peak 957 weight 1.00000E+00 volume 7.17318E+03 ppm1 1.948 ppm2 7.267
ASSI { 745} (resid 54 and name HH2) (resid 16 and name HG2#) 3.178 0.874 1.954 peak 745 weight 1.00000E+00 volume 8.91597E+03 ppm1 0.871 ppm2 6.979
ASSI { 746} (resid 54 and name HZ2) (resid 16 and name HG2#) 4.459 1.258 1.541 peak 746 weight 1.00000E+00 volume 2.20926E+03 ppm1 0.870 ppm2 7.151
ASSI { 1856} (resid 54 and name HB2) (resid 54 and name HB1) 2.071 0.271 2.621 peak 1856 weight 1.00000E+00 volume 1.67946E+06 ppm1 0.894 ppm2 2.234
ASSI { 1855} (resid 54 and name HB2) (resid 54 and name HA) 2.420 0.62 1.726 peak 1855 weight 1.00000E+00 volume 4.19545E+05 ppm1 2.213 ppm2 4.663
ASSI { 1854} (resid 54 and name HA) (resid 54 and name HB1) 2.630 0.709 1.789 peak 1854 weight 1.00000E+00 volume 2.55683E+05 ppm1 0.883 ppm2 4.663
ASSI { 1863} (resid 54 and name HD1) (resid 54 and name HB1) 2.912 0.793 1.873 peak 1863 weight 1.00000E+00 volume 2.90005E+05 ppm1 0.881 ppm2 6.669
ASSI { 1868} (resid 54 and name HB2) (resid 54 and name HD1) 3.043 0.833 1.913 peak 1868 weight 1.00000E+00 volume 1.13422E+04 ppm1 2.209 ppm2 6.669
ASSI { 1870} (resid 54 and name HA) (resid 54 and name HD1) 3.713 1.034 1.114 peak 1870 weight 1.00000E+00 volume 3.64863E+03 ppm1 4.635 ppm2 6.654
ASSI { 1033} (resid 54 and name HZ2) (resid 91 and name HG2#) 2.189 0.389 2.157 peak 1033 weight 1.00000E+00 volume 2.11452E+05 ppm1 1.095 ppm2 7.150
ASSI { 1001} (resid 54 and name HH2) (resid 92 and name HA) 2.440 0.64 0.732 peak 1001 weight 1.00000E+00 volume 8.89340E+04 ppm1 4.991 ppm2 6.960
ASSI { 2030} (resid 54 and name HZ2) (resid 92 and name HA) 2.693 0.728 0.808 peak 2030 weight 1.00000E+00 volume 4.63362E+05 ppm1 4.994 ppm2 7.145
ASSI { 374} (resid 54 and name HB2) (resid 93 and name HA) 3.119 0.856 1.936 peak 374 weight 1.00000E+00 volume 1.92053E+05 ppm1 3.664 ppm2 2.230
!increased bound
ASSI { 29} (resid 55 and name HA2) (resid 54 and name HZ3) 3.255 0.897 1.7 peak 29 weight 1.00000E+00 volume 8.83280E+03 ppm1 3.209 ppm2 7.062
ASSI { 31} (resid 55 and name HA1) (resid 54 and name HZ3) 3.683 1.025 1.105 peak 31 weight 1.00000E+00 volume 7.08210E+04 ppm1 5.116 ppm2 7.049
ASSI { 34} (resid 55 and name HA1) (resid 54 and name HB1) 2.734 0.74 1.82 peak 34 weight 1.00000E+00 volume 4.75832E+04 ppm1 5.118 ppm2 0.924
ASSI { 39} (resid 55 and name HA2) (resid 54 and name HB1) 2.604 0.701 1.781 peak 39 weight 1.00000E+00 volume 5.66981E+05 ppm1 3.209 ppm2 0.945
ASSI { 26} (resid 55 and name HA2) (resid 55 and name HA1) 1.896 0.096 0.569 peak 26 weight 1.00000E+00 volume 2.72432E+06 ppm1 5.116 ppm2 3.233
ASSI { 612} (resid 55 and name HA2) (resid 65 and name HA) 2.597 0.699 0.779 peak 612 weight 1.00000E+00 volume 5.46723E+04 ppm1 5.218 ppm2 3.219
OR { 612} (resid 66 and name HB1) (resid 65 and name HA)
ASSI { 625} (resid 55 and name HA2) (resid 65 and name HG2#) 2.968 0.81 2.39 peak 625 weight 1.00000E+00 volume 3.51067E+04 ppm1 0.934 ppm2 3.218
OR { 625} (resid 66 and name HB1) (resid 65 and name HG2#)
ASSI { 1837} (resid 56 and name HG11) (resid 54 and name HZ3) 3.447 0.954 2.034 peak 1837 weight 1.00000E+00 volume 1.25194E+04 ppm1 1.221 ppm2 7.037
ASSI { 1839} (resid 56 and name HG12) (resid 54 and name HH2) 3.009 0.823 1.903 peak 1839 weight 1.00000E+00 volume 1.66635E+04 ppm1 1.928 ppm2 7.004
OR { 1839} (resid 56 and name HG12) (resid 54 and name HZ3)
ASSI { 1821} (resid 56 and name HA) (resid 56 and name HG2#) 2.516 0.675 2.255 peak 1821 weight 1.00000E+00 volume 5.37120E+04 ppm1 4.832 ppm2 0.812
ASSI { 1820} (resid 56 and name HG11) (resid 56 and name HA) 2.590 0.697 1.777 peak 1820 weight 1.00000E+00 volume 5.84916E+05 ppm1 4.832 ppm2 1.222
ASSI { 1302} (resid 56 and name HG12) (resid 56 and name HA) 2.752 0.746 1.826 peak 1302 weight 1.00000E+00 volume 4.06942E+05 ppm1 4.828 ppm2 1.918
ASSI { 1832} (resid 56 and name HG12) (resid 56 and name HG11) 2.124 0.324 2.637 peak 1832 weight 1.00000E+00 volume 1.82668E+06 ppm1 1.219 ppm2 1.944
ASSI { 1835} (resid 56 and name HG11) (resid 56 and name HD1#) 2.303 0.503 3.191 peak 1835 weight 1.00000E+00 volume 1.07251E+06 ppm1 1.221 ppm2 0.881
ASSI { 1840} (resid 56 and name HG11) (resid 56 and name HG2#) 2.436 0.636 3.231 peak 1840 weight 1.00000E+00 volume 1.33650E+05 ppm1 0.780 ppm2 1.221
ASSI { 1841} (resid 56 and name HG12) (resid 56 and name HG2#) 2.138 0.338 3.141 peak 1841 weight 1.00000E+00 volume 1.84886E+06 ppm1 0.780 ppm2 1.895
ASSI { 1834} (resid 56 and name HG12) (resid 56 and name HD1#) 2.012 0.212 3.104 peak 1834 weight 1.00000E+00 volume 9.43190E+05 ppm1 1.928 ppm2 0.919
ASSI { 1851} (resid 56 and name HD1#) (resid 56 and name HA) 2.860 0.778 2.358 peak 1851 weight 1.00000E+00 volume 4.31080E+04 ppm1 0.899 ppm2 4.873
ASSI { 699} (resid 56 and name HG12) (resid 63 and name HG1#) 2.817 0.765 2.845 peak 699 weight 1.00000E+00 volume 3.53849E+05 ppm1 0.892 ppm2 1.874
ASSI { 714} (resid 56 and name HG12) (resid 63 and name HG2#) 2.349 0.549 2.705 peak 714 weight 1.00000E+00 volume 1.05038E+06 ppm1 0.996 ppm2 2.022
ASSI { 1763} (resid 56 and name HG12) (resid 64 and name HB1) 2.779 0.754 2.834 peak 1763 weight 1.00000E+00 volume 3.16468E+04 ppm1 3.388 ppm2 1.893
ASSI { 1764} (resid 56 and name HG12) (resid 64 and name HB2) 2.693 0.728 2.808 peak 1764 weight 1.00000E+00 volume 4.63131E+05 ppm1 2.165 ppm2 1.893
ASSI { 1770} (resid 56 and name HD1#) (resid 64 and name HA) 2.820 0.766 2.346 peak 1770 weight 1.00000E+00 volume 2.59336E+04 ppm1 4.691 ppm2 0.909
ASSI { 292} (resid 56 and name HG11) (resid 90 and name HB2) 3.263 0.899 2.979 peak 292 weight 1.00000E+00 volume 1.46505E+05 ppm1 1.993 ppm2 1.263
ASSI { 293} (resid 56 and name HG11) (resid 90 and name HB1) 3.519 0.976 3.056 peak 293 weight 1.00000E+00 volume 1.44673E+04 ppm1 1.883 ppm2 1.259
ASSI { 1623} (resid 56 and name HA) (resid 91 and name HD1#) 2.957 0.807 2.387 peak 1623 weight 1.00000E+00 volume 2.64045E+05 ppm1 0.849 ppm2 4.861
ASSI { 1010} (resid 56 and name HA) (resid 91 and name HA) 2.456 0.656 0.737 peak 1010 weight 1.00000E+00 volume 8.04708E+05 ppm1 5.562 ppm2 4.874
ASSI { 1622} (resid 56 and name HA) (resid 91 and name HG11) 2.848 0.774 1.854 peak 1622 weight 1.00000E+00 volume 3.31281E+05 ppm1 1.608 ppm2 4.851
ASSI { 1844} (resid 56 and name HD1#) (resid 91 and name HG11) 2.748 0.744 3.324 peak 1844 weight 1.00000E+00 volume 4.10289E+05 ppm1 0.900 ppm2 1.575
ASSI { 28} (resid 57 and name HE#) (resid 55 and name HA2) 2.671 0.721 3.201 peak 28 weight 1.00000E+00 volume 4.70337E+04 ppm1 3.212 ppm2 7.248
ASSI { 30} (resid 57 and name HE#) (resid 55 and name HA1) 3.052 0.835 3.315 peak 30 weight 1.00000E+00 volume 2.18783E+05 ppm1 5.116 ppm2 7.229
ASSI { 1822} (resid 57 and name HD#) (resid 56 and name HA) 3.553 0.986 3.466 peak 1822 weight 1.00000E+00 volume 5.74316E+03 ppm1 4.835 ppm2 7.083
ASSI { 1803} (resid 57 and name HB2) (resid 57 and name HA) 2.526 0.678 1.758 peak 1803 weight 1.00000E+00 volume 3.55425E+05 ppm1 2.503 ppm2 5.434
ASSI { 1804} (resid 57 and name HB1) (resid 57 and name HA) 2.677 0.723 1.803 peak 1804 weight 1.00000E+00 volume 2.70036E+05 ppm1 3.170 ppm2 5.414
ASSI { 1805} (resid 57 and name HD#) (resid 57 and name HB1) 2.696 0.729 4.209 peak 1805 weight 1.00000E+00 volume 2.24363E+04 ppm1 3.177 ppm2 7.072
ASSI { 1806} (resid 57 and name HD#) (resid 57 and name HB2) 2.619 0.706 4.186 peak 1806 weight 1.00000E+00 volume 2.85062E+04 ppm1 2.503 ppm2 7.081
ASSI { 1807} (resid 57 and name HD#) (resid 57 and name HA) 2.908 0.792 3.272 peak 1807 weight 1.00000E+00 volume 2.92185E+05 ppm1 5.393 ppm2 7.081
ASSI { 1794} (resid 57 and name HA) (resid 58 and name HG1#) 3.551 0.985 2.065 peak 1794 weight 1.00000E+00 volume 1.63098E+04 ppm1 0.914 ppm2 5.431
ASSI { 1265} (resid 57 and name HA) (resid 62 and name HA) 2.318 0.518 0.695 peak 1265 weight 1.00000E+00 volume 9.82786E+05 ppm1 3.613 ppm2 5.398
ASSI { 1266} (resid 57 and name HD#) (resid 62 and name HA) 3.099 0.85 2.33 peak 1266 weight 1.00000E+00 volume 1.99619E+05 ppm1 3.613 ppm2 7.068
ASSI { 2116} (resid 57 and name HE#) (resid 62 and name HD1) 3.263 0.899 4.379 peak 2116 weight 1.00000E+00 volume 1.46280E+05 ppm1 1.420 ppm2 7.262
OR { 2116} (resid 57 and name HZ) (resid 62 and name HD1)
ASSI { 2117} (resid 57 and name HZ) (resid 62 and name HD2) 3.151 0.865 1.945 peak 2117 weight 1.00000E+00 volume 1.13552E+04 ppm1 1.464 ppm2 7.262
OR { 2117} (resid 57 and name HE#) (resid 62 and name HD2)
ASSI { 2130} (resid 57 and name HZ) (resid 62 and name HE1) 3.326 0.918 1.58 peak 2130 weight 1.00000E+00 volume 1.28884E+04 ppm1 2.832 ppm2 7.270
OR { 2130} (resid 57 and name HE#) (resid 62 and name HE1)
ASSI { 2131} (resid 57 and name HE#) (resid 62 and name HE2) 3.283 0.905 4.385 peak 2131 weight 1.00000E+00 volume 1.41177E+05 ppm1 2.730 ppm2 7.256
OR { 2131} (resid 57 and name HZ) (resid 62 and name HE2)
ASSI { 703} (resid 57 and name HA) (resid 63 and name HG1#) 2.839 0.772 1.852 peak 703 weight 1.00000E+00 volume 1.27830E+05 ppm1 0.893 ppm2 5.392
ASSI { 291} (resid 57 and name HB1) (resid 90 and name HB1) 2.899 0.79 1.87 peak 291 weight 1.00000E+00 volume 2.97737E+05 ppm1 1.884 ppm2 3.199
ASSI { 300} (resid 57 and name HD#) (resid 90 and name HG1) 3.814 1.064 4.544 peak 300 weight 1.00000E+00 volume 1.92413E+03 ppm1 2.092 ppm2 7.089
OR { 300} (resid 88 and name HD#) (resid 90 and name HG1)
ASSI { 301} (resid 57 and name HD#) (resid 90 and name HG2) 3.798 1.059 4.539 peak 301 weight 1.00000E+00 volume 2.04412E+03 ppm1 2.158 ppm2 7.089
OR { 301} (resid 88 and name HD#) (resid 90 and name HG2)
ASSI { 290} (resid 57 and name HB1) (resid 90 and name HB2) 2.872 0.782 2.862 peak 290 weight 1.00000E+00 volume 3.14922E+05 ppm1 1.994 ppm2 3.205
ASSI { 1817} (resid 57 and name HB2) (resid 90 and name HB1) 3.092 0.848 2.928 peak 1817 weight 1.00000E+00 volume 2.50442E+03 ppm1 2.496 ppm2 1.904
ASSI { 1818} (resid 57 and name HB2) (resid 90 and name HB2) 2.889 0.787 1.867 peak 1818 weight 1.00000E+00 volume 6.57632E+03 ppm1 2.496 ppm2 2.037
ASSI { 2046} (resid 57 and name HD#) (resid 92 and name HG1) 3.299 0.91 4.39 peak 2046 weight 1.00000E+00 volume 1.37080E+05 ppm1 1.237 ppm2 7.072
ASSI { 2047} (resid 57 and name HE#) (resid 92 and name HG1) 3.235 0.891 4.371 peak 2047 weight 1.00000E+00 volume 1.24688E+04 ppm1 1.238 ppm2 7.239
ASSI { 2139} (resid 57 and name HZ) (resid 92 and name HE2) 3.338 0.921 2.001 peak 2139 weight 1.00000E+00 volume 1.10254E+04 ppm1 2.076 ppm2 7.245
OR { 2139} (resid 57 and name HE#) (resid 92 and name HE2)
ASSI { 2140} (resid 57 and name HE#) (resid 92 and name HE1) 3.276 0.903 4.383 peak 2140 weight 1.00000E+00 volume 1.42902E+05 ppm1 2.255 ppm2 7.252
OR { 2140} (resid 57 and name HZ) (resid 92 and name HE1)
ASSI { 721} (resid 58 and name HG2#) (resid 58 and name HB) 2.002 0.202 1.101 peak 721 weight 1.00000E+00 volume 1.88315E+06 ppm1 1.988 ppm2 0.948
ASSI { 729} (resid 58 and name HG2#) (resid 58 and name HA) 2.293 0.493 1.188 peak 729 weight 1.00000E+00 volume 1.43990E+05 ppm1 0.941 ppm2 4.746
ASSI { 1782} (resid 58 and name HB) (resid 58 and name HA) 2.915 0.794 0.874 peak 1782 weight 1.00000E+00 volume 2.88035E+05 ppm1 4.729 ppm2 2.026
ASSI { 1786} (resid 58 and name HG1#) (resid 58 and name HB) 2.104 0.304 1.631 peak 1786 weight 1.00000E+00 volume 2.03534E+06 ppm1 0.914 ppm2 2.015
ASSI { 1792} (resid 58 and name HG1#) (resid 58 and name HA) 2.338 0.538 1.701 peak 1792 weight 1.00000E+00 volume 1.08205E+06 ppm1 0.916 ppm2 4.732
ASSI { 170} (resid 58 and name HG2#) (resid 59 and name HB2) 3.089 0.847 2.927 peak 170 weight 1.00000E+00 volume 2.03178E+05 ppm1 3.045 ppm2 0.963
ASSI { 1790} (resid 58 and name HG1#) (resid 61 and name HG2) 3.318 0.915 2.995 peak 1790 weight 1.00000E+00 volume 1.32441E+05 ppm1 0.918 ppm2 2.276
ASSI { 1795} (resid 58 and name HG2#) (resid 61 and name HG2) 3.046 0.834 2.914 peak 1795 weight 1.00000E+00 volume 2.41049E+04 ppm1 0.935 ppm2 2.275
ASSI { 1788} (resid 58 and name HG1#) (resid 84 and name HG2#) 3.230 0.889 2.969 peak 1788 weight 1.00000E+00 volume -1.55641E+05 ppm1 0.916 ppm2 0.736
OR { 1788} (resid 89 and name HG2#) (resid 58 and name HG1#)
OR { 1788} (resid 84 and name HD1#) (resid 58 and name HG1#)
OR { 1788} (resid 58 and name HG1#) (resid 89 and name HD1#)
OR { 1788} (resid 58 and name HG1#) (resid 56 and name HG2#)
ASSI { 9} (resid 58 and name HG2#) (resid 86 and name HA2) 3.008 0.823 1.903 peak 9 weight 1.00000E+00 volume 1.47249E+04 ppm1 3.406 ppm2 0.895
ASSI { 1793} (resid 58 and name HG1#) (resid 89 and name HA) 2.884 0.785 1.865 peak 1793 weight 1.00000E+00 volume 3.07182E+05 ppm1 0.911 ppm2 5.024
ASSI { 166} (resid 59 and name HB2) (resid 59 and name HA) 2.281 0.481 1.684 peak 166 weight 1.00000E+00 volume 5.81590E+04 ppm1 3.043 ppm2 4.670
ASSI { 24} (resid 60 and name HA2) (resid 60 and name HA1) 2.124 0.324 0.637 peak 24 weight 1.00000E+00 volume 1.42729E+06 ppm1 3.679 ppm2 4.375
ASSI { 345} (resid 61 and name HG2) (resid 59 and name HB2) 3.846 1.074 3.154 peak 345 weight 1.00000E+00 volume 5.46076E+04 ppm1 2.311 ppm2 2.979
ASSI { 346} (resid 61 and name HG1) (resid 59 and name HB2) 4.104 1.151 2.896 peak 346 weight 1.00000E+00 volume 1.27754E+04 ppm1 2.215 ppm2 2.983
ASSI { 347} (resid 61 and name HG2) (resid 61 and name HG1) 1.800 0.00 2.516 peak 347 weight 1.00000E+00 volume 7.48294E+05 ppm1 2.215 ppm2 2.313
ASSI { 349} (resid 61 and name HB2) (resid 61 and name HG1) 2.546 0.684 2.764 peak 349 weight 1.00000E+00 volume 6.81398E+04 ppm1 2.211 ppm2 1.972
ASSI { 350} (resid 61 and name HB2) (resid 61 and name HG2) 2.473 0.662 2.742 peak 350 weight 1.00000E+00 volume 6.01182E+04 ppm1 2.311 ppm2 1.972
ASSI { 2094} (resid 61 and name HA) (resid 61 and name HG2) 2.570 0.691 1.771 peak 2094 weight 1.00000E+00 volume 5.85366E+04 ppm1 4.887 ppm2 2.321
ASSI { 2096} (resid 61 and name HA) (resid 61 and name HB2) 2.392 0.592 1.718 peak 2096 weight 1.00000E+00 volume 9.42932E+05 ppm1 4.887 ppm2 1.985
ASSI { 2095} (resid 61 and name HA) (resid 61 and name HB1) 2.451 0.651 1.735 peak 2095 weight 1.00000E+00 volume 8.14940E+05 ppm1 4.888 ppm2 2.161
ASSI { 2102} (resid 61 and name HB1) (resid 61 and name HG2) 2.399 0.599 2.72 peak 2102 weight 1.00000E+00 volume 8.84473E+04 ppm1 2.149 ppm2 2.336
ASSI { 1778} (resid 61 and name HB1) (resid 61 and name HB2) 1.800 0.00 2.516 peak 1778 weight 1.00000E+00 volume 3.34220E+05 ppm1 2.103 ppm2 2.003
ASSI { 2106} (resid 61 and name HA) (resid 61 and name HG1) 2.862 0.779 1.859 peak 2106 weight 1.00000E+00 volume 3.71725E+04 ppm1 2.212 ppm2 4.925
!(resid 61 and name HB1)
ASSI { 1625} (resid 90 and name HG2) (resid 89 and name HG12) 3.127 0.858 2.938 peak 1625 weight 1.00000E+00 volume 2.76740E+04 ppm1 1.508 ppm2 2.160
ASSI { 351} (resid 62 and name HB2) (resid 61 and name HG2) 3.386 0.936 3.016 peak 351 weight 1.00000E+00 volume 1.53526E+04 ppm1 2.315 ppm2 1.287
ASSI { 352} (resid 62 and name HB2) (resid 61 and name HG1) 3.415 0.944 3.024 peak 352 weight 1.00000E+00 volume 1.11482E+05 ppm1 2.213 ppm2 1.291
ASSI { 2097} (resid 62 and name HB2) (resid 61 and name HA) 2.871 0.781 1.861 peak 2097 weight 1.00000E+00 volume 3.54900E+04 ppm1 4.892 ppm2 1.280
ASSI { 1264} (resid 62 and name HG2) (resid 62 and name HA) 2.517 0.675 1.755 peak 1264 weight 1.00000E+00 volume 5.92192E+04 ppm1 3.616 ppm2 0.489
ASSI { 1262} (resid 62 and name HB2) (resid 62 and name HA) 2.522 0.677 1.757 peak 1262 weight 1.00000E+00 volume 6.52311E+04 ppm1 3.614 ppm2 1.289
ASSI { 1260} (resid 62 and name HB1) (resid 62 and name HA) 2.630 0.709 1.789 peak 1260 weight 1.00000E+00 volume 4.68574E+04 ppm1 3.620 ppm2 1.675
ASSI { 1270} (resid 62 and name HB2) (resid 62 and name HB1) 2.121 0.321 2.636 peak 1270 weight 1.00000E+00 volume 1.86712E+06 ppm1 1.255 ppm2 1.675
ASSI { 1272} (resid 62 and name HB1) (resid 62 and name HG1) 2.533 0.68 2.76 peak 1272 weight 1.00000E+00 volume 2.40272E+04 ppm1 1.662 ppm2 0.811
ASSI { 1273} (resid 62 and name HB1) (resid 62 and name HG2) 2.685 0.726 2.806 peak 1273 weight 1.00000E+00 volume 1.19311E+04 ppm1 1.659 ppm2 0.471
ASSI { 1274} (resid 62 and name HB2) (resid 62 and name HG2) 2.561 0.688 2.768 peak 1274 weight 1.00000E+00 volume 1.46050E+04 ppm1 1.257 ppm2 0.503
ASSI { 1282} (resid 62 and name HG2) (resid 62 and name HG1) 1.940 0.14 2.582 peak 1282 weight 1.00000E+00 volume 2.85712E+05 ppm1 0.788 ppm2 0.489
ASSI { 1285} (resid 62 and name HD2) (resid 62 and name HG2) 2.381 0.581 2.714 peak 1285 weight 1.00000E+00 volume 9.69111E+05 ppm1 0.464 ppm2 1.460
ASSI { 1286} (resid 62 and name HD2) (resid 62 and name HG1) 2.455 0.655 2.737 peak 1286 weight 1.00000E+00 volume 8.06218E+05 ppm1 0.784 ppm2 1.463
ASSI { 1275} (resid 62 and name HB2) (resid 62 and name HG1) 2.591 0.697 2.777 peak 1275 weight 1.00000E+00 volume 1.44606E+04 ppm1 1.260 ppm2 0.811
ASSI { 1263} (resid 62 and name HG1) (resid 62 and name HA) 2.622 0.707 1.787 peak 1263 weight 1.00000E+00 volume 5.21397E+04 ppm1 3.619 ppm2 0.819
ASSI { 2111} (resid 62 and name HD1) (resid 62 and name HG2) 2.713 0.734 2.814 peak 2111 weight 1.00000E+00 volume 4.43021E+05 ppm1 1.422 ppm2 0.480
ASSI { 2113} (resid 62 and name HD1) (resid 62 and name HG1) 2.682 0.725 2.805 peak 2113 weight 1.00000E+00 volume 3.15386E+04 ppm1 1.422 ppm2 0.793
ASSI { 2114} (resid 62 and name HD2) (resid 62 and name HE1) 2.866 0.78 2.86 peak 2114 weight 1.00000E+00 volume 2.52230E+04 ppm1 1.468 ppm2 2.851
ASSI { 2115} (resid 62 and name HD1) (resid 62 and name HE1) 2.511 0.673 2.753 peak 2115 weight 1.00000E+00 volume 1.25568E+04 ppm1 1.421 ppm2 2.843
ASSI { 2118} (resid 62 and name HG2) (resid 62 and name HE1) 3.101 0.85 2.93 peak 2118 weight 1.00000E+00 volume 1.81418E+04 ppm1 2.828 ppm2 0.483
ASSI { 2120} (resid 62 and name HG1) (resid 62 and name HE1) 2.799 0.76 2.84 peak 2120 weight 1.00000E+00 volume 3.47987E+04 ppm1 2.828 ppm2 0.798
ASSI { 1277} (resid 62 and name HB2) (resid 62 and name HE1) 2.859 0.778 2.858 peak 1277 weight 1.00000E+00 volume 1.32417E+04 ppm1 1.252 ppm2 2.809
ASSI { 1276} (resid 62 and name HB1) (resid 62 and name HE1) 2.491 0.667 2.747 peak 1276 weight 1.00000E+00 volume 1.88811E+04 ppm1 1.659 ppm2 2.822
!(resid 63 and name HG1#)
ASSI { 2122} (resid 62 and name HE1) (resid 65 and name HG2#) 2.987 0.816 2.896 peak 2122 weight 1.00000E+00 volume 1.84482E+04 ppm1 2.832 ppm2 0.948
ASSI { 2123} (resid 62 and name HE2) (resid 65 and name HG2#) 2.987 0.816 2.896 peak 2123 weight 1.00000E+00 volume 1.87029E+04 ppm1 2.729 ppm2 0.945
ASSI { 698} (resid 63 and name HG1#) (resid 58 and name HB) 2.857 0.777 1.857 peak 698 weight 1.00000E+00 volume 3.24591E+05 ppm1 0.894 ppm2 2.034
ASSI { 685} (resid 63 and name HB) (resid 63 and name HA) 2.060 0.26 0.618 peak 685 weight 1.00000E+00 volume 1.42777E+06 ppm1 2.240 ppm2 4.526
ASSI { 688} (resid 63 and name HG1#) (resid 63 and name HA) 2.540 0.682 1.762 peak 688 weight 1.00000E+00 volume 6.57737E+05 ppm1 4.514 ppm2 0.885
ASSI { 689} (resid 63 and name HG2#) (resid 63 and name HA) 2.030 0.23 1.109 peak 689 weight 1.00000E+00 volume 2.52305E+06 ppm1 4.514 ppm2 1.016
ASSI { 696} (resid 63 and name HB) (resid 63 and name HG2#) 2.037 0.237 1.111 peak 696 weight 1.00000E+00 volume 1.32165E+05 ppm1 2.238 ppm2 1.012
ASSI { 695} (resid 63 and name HB) (resid 63 and name HG1#) 2.278 0.478 1.684 peak 695 weight 1.00000E+00 volume 8.56682E+04 ppm1 2.238 ppm2 0.879
ASSI { 1768} (resid 64 and name HB1) (resid 56 and name HD1#) 2.493 0.668 3.248 peak 1768 weight 1.00000E+00 volume 7.35253E+05 ppm1 3.382 ppm2 0.901
OR { 1768} (resid 64 and name HB1) (resid 63 and name HG1#)
ASSI { 1848} (resid 64 and name HB2) (resid 56 and name HD1#) 2.587 0.696 3.276 peak 1848 weight 1.00000E+00 volume 5.89593E+05 ppm1 0.899 ppm2 2.184
ASSI { 1850} (resid 64 and name HB1) (resid 56 and name HD1#) 2.825 0.768 3.348 peak 1850 weight 1.00000E+00 volume 3.47330E+05 ppm1 0.899 ppm2 3.412
ASSI { 1853} (resid 64 and name HD#) (resid 56 and name HD1#) 2.179 0.379 4.554 peak 1853 weight 1.00000E+00 volume 1.65230E+06 ppm1 0.902 ppm2 7.035
ASSI { 700} (resid 64 and name HB1) (resid 63 and name HG1#) 2.979 0.814 2.894 peak 700 weight 1.00000E+00 volume 2.52691E+05 ppm1 0.893 ppm2 3.401
ASSI { 704} (resid 64 and name HD#) (resid 63 and name HG1#) 3.907 1.092 4.493 peak 704 weight 1.00000E+00 volume 4.96738E+04 ppm1 0.895 ppm2 7.040
ASSI { 1765} (resid 64 and name HB2) (resid 63 and name HG1#) 2.634 0.71 2.79 peak 1765 weight 1.00000E+00 volume 5.28724E+05 ppm1 2.161 ppm2 0.901
OR { 1765} (resid 64 and name HB2) (resid 82 and name HD1#)
OR { 1765} (resid 64 and name HB2) (resid 56 and name HD1#)
ASSI { 1757} (resid 64 and name HD#) (resid 64 and name HB2) 2.597 0.699 4.179 peak 1757 weight 1.00000E+00 volume 5.75344E+05 ppm1 2.165 ppm2 7.034
ASSI { 1758} (resid 64 and name HD#) (resid 64 and name HB1) 2.502 0.671 4.151 peak 1758 weight 1.00000E+00 volume 6.66380E+04 ppm1 3.388 ppm2 7.055
ASSI { 1759} (resid 64 and name HB2) (resid 64 and name HA) 2.609 0.703 1.783 peak 1759 weight 1.00000E+00 volume 1.43880E+04 ppm1 2.161 ppm2 4.733
ASSI { 1760} (resid 64 and name HB1) (resid 64 and name HA) 2.314 0.514 1.694 peak 1760 weight 1.00000E+00 volume 3.86402E+04 ppm1 3.388 ppm2 4.712
ASSI { 1761} (resid 64 and name HB2) (resid 64 and name HB1) 2.005 0.205 2.602 peak 1761 weight 1.00000E+00 volume 1.42287E+05 ppm1 2.165 ppm2 3.417
ASSI { 1773} (resid 64 and name HD#) (resid 64 and name HA) 2.326 0.526 3.098 peak 1773 weight 1.00000E+00 volume 1.15708E+05 ppm1 4.692 ppm2 7.052
ASSI { 610} (resid 65 and name HB) (resid 65 and name HA) 2.441 0.641 0.732 peak 610 weight 1.00000E+00 volume 7.34811E+05 ppm1 5.218 ppm2 3.744
ASSI { 618} (resid 65 and name HG2#) (resid 65 and name HA) 2.256 0.456 2.177 peak 618 weight 1.00000E+00 volume 7.68863E+04 ppm1 5.220 ppm2 0.934
ASSI { 619} (resid 65 and name HB) (resid 65 and name HG2#) 2.153 0.353 2.146 peak 619 weight 1.00000E+00 volume 1.53683E+05 ppm1 3.731 ppm2 0.939
ASSI { 925} (resid 66 and name HZ) (resid 20 and name HD1#) 2.830 0.769 3.249 peak 925 weight 1.00000E+00 volume 3.44153E+05 ppm1 -0.004 ppm2 6.391
ASSI { 859} (resid 66 and name HZ) (resid 27 and name HD1#) 3.174 0.872 3.352 peak 859 weight 1.00000E+00 volume 1.72692E+05 ppm1 0.339 ppm2 6.413
ASSI { 830} (resid 66 and name HZ) (resid 29 and name HD2#) 3.582 0.994 3.474 peak 830 weight 1.00000E+00 volume 5.93705E+03 ppm1 0.731 ppm2 6.415
ASSI { 831} (resid 66 and name HE#) (resid 29 and name HD2#) 3.578 0.993 5.873 peak 831 weight 1.00000E+00 volume 8.42599E+04 ppm1 0.726 ppm2 6.687
ASSI { 1836} (resid 66 and name HE#) (resid 56 and name HG11) 3.459 0.958 4.438 peak 1836 weight 1.00000E+00 volume 9.73984E+03 ppm1 1.223 ppm2 6.695
ASSI { 1838} (resid 66 and name HE#) (resid 56 and name HG12) 3.207 0.882 4.362 peak 1838 weight 1.00000E+00 volume 1.40694E+04 ppm1 1.934 ppm2 6.706
ASSI { 1849} (resid 66 and name HB2) (resid 56 and name HD1#) 3.276 0.903 3.483 peak 1849 weight 1.00000E+00 volume 1.43048E+05 ppm1 0.898 ppm2 2.970
ASSI { 1852} (resid 66 and name HE#) (resid 56 and name HD1#) 2.493 0.668 4.648 peak 1852 weight 1.00000E+00 volume 6.08836E+04 ppm1 0.901 ppm2 6.710
ASSI { 1745} (resid 66 and name HB1) (resid 64 and name HE#) 2.900 0.79 4.27 peak 1745 weight 1.00000E+00 volume 1.81828E+04 ppm1 3.184 ppm2 6.793
ASSI { 1747} (resid 66 and name HB2) (resid 64 and name HE#) 3.189 0.877 4.357 peak 1747 weight 1.00000E+00 volume 1.67901E+05 ppm1 2.959 ppm2 6.782
ASSI { 614} (resid 66 and name HD#) (resid 65 and name HA) 3.145 0.863 3.343 peak 614 weight 1.00000E+00 volume 1.24263E+04 ppm1 5.216 ppm2 6.984
ASSI { 615} (resid 66 and name HB1) (resid 65 and name HB) 4.334 1.22 1.666 peak 615 weight 1.00000E+00 volume -2.66520E+04 ppm1 3.727 ppm2 3.209
OR { 615} (resid 55 and name HA2) (resid 65 and name HB)
ASSI { 1720} (resid 66 and name HB1) (resid 66 and name HA) 2.175 0.375 1.652 peak 1720 weight 1.00000E+00 volume 2.16946E+04 ppm1 3.191 ppm2 4.968
ASSI { 1721} (resid 66 and name HB1) (resid 66 and name HB2) 2.307 0.507 2.692 peak 1721 weight 1.00000E+00 volume 4.68973E+04 ppm1 2.959 ppm2 3.215
ASSI { 1719} (resid 66 and name HB2) (resid 66 and name HA) 2.191 0.391 1.657 peak 1719 weight 1.00000E+00 volume 3.81395E+05 ppm1 2.957 ppm2 4.979
ASSI { 1744} (resid 66 and name HD#) (resid 66 and name HA) 2.773 0.752 3.232 peak 1744 weight 1.00000E+00 volume 4.88911E+04 ppm1 4.952 ppm2 6.964
ASSI { 1746} (resid 66 and name HD#) (resid 66 and name HB1) 2.744 0.743 4.223 peak 1746 weight 1.00000E+00 volume 4.13667E+05 ppm1 3.186 ppm2 6.969
ASSI { 1748} (resid 66 and name HD#) (resid 66 and name HB2) 2.759 0.748 4.228 peak 1748 weight 1.00000E+00 volume 4.00734E+05 ppm1 2.963 ppm2 6.952
ASSI { 1390} (resid 66 and name HD#) (resid 75 and name HG2#) 2.668 0.72 4.7 peak 1390 weight 1.00000E+00 volume 4.90064E+05 ppm1 0.234 ppm2 6.971
ASSI { 1404} (resid 66 and name HE#) (resid 75 and name HD1#) 2.883 0.785 4.765 peak 1404 weight 1.00000E+00 volume 3.07492E+05 ppm1 0.788 ppm2 6.698
ASSI { 1405} (resid 66 and name HD#) (resid 75 and name HD1#) 2.324 0.524 4.597 peak 1405 weight 1.00000E+00 volume 1.12189E+06 ppm1 0.787 ppm2 6.963
ASSI { 1749} (resid 66 and name HB2) (resid 75 and name HG12) 3.215 0.884 2.964 peak 1749 weight 1.00000E+00 volume 1.59996E+05 ppm1 2.953 ppm2 1.732
ASSI { 1750} (resid 66 and name HB1) (resid 75 and name HG12) 3.529 0.979 3.059 peak 1750 weight 1.00000E+00 volume 9.15287E+04 ppm1 3.187 ppm2 1.748
ASSI { 1751} (resid 66 and name HB2) (resid 75 and name HG11) 3.201 0.88 2.96 peak 1751 weight 1.00000E+00 volume 1.64238E+05 ppm1 2.958 ppm2 0.995
ASSI { 1752} (resid 66 and name HB1) (resid 75 and name HG11) 3.245 0.894 2.974 peak 1752 weight 1.00000E+00 volume 5.60747E+03 ppm1 3.182 ppm2 0.990
ASSI { 1397} (resid 66 and name HB1) (resid 75 and name HD1#) 2.803 0.761 3.341 peak 1397 weight 1.00000E+00 volume 3.64179E+05 ppm1 0.790 ppm2 3.210
ASSI { 1396} (resid 66 and name HB2) (resid 75 and name HD1#) 2.438 0.638 3.231 peak 1396 weight 1.00000E+00 volume 8.41681E+05 ppm1 0.789 ppm2 2.981
ASSI { 1052} (resid 66 and name HZ) (resid 91 and name HD1#) 3.328 0.918 2.498 peak 1052 weight 1.00000E+00 volume 1.30162E+05 ppm1 0.851 ppm2 6.453
ASSI { 161} (resid 67 and name HA) (resid 54 and name HD1) 3.453 0.956 1.036 peak 161 weight 1.00000E+00 volume 1.05900E+04 ppm1 5.689 ppm2 6.628
ASSI { 626} (resid 67 and name HB2) (resid 65 and name HG2#) 3.127 0.858 3.438 peak 626 weight 1.00000E+00 volume 2.86649E+04 ppm1 0.935 ppm2 2.747
ASSI { 153} (resid 67 and name HB2) (resid 67 and name HB1) 1.836 0.036 2.551 peak 153 weight 1.00000E+00 volume 2.88082E+05 ppm1 2.726 ppm2 2.649
ASSI { 156} (resid 67 and name HA) (resid 67 and name HB1) 2.559 0.688 1.768 peak 156 weight 1.00000E+00 volume 3.57490E+04 ppm1 5.683 ppm2 2.644
ASSI { 157} (resid 67 and name HA) (resid 67 and name HB2) 2.385 0.585 1.716 peak 157 weight 1.00000E+00 volume 7.25204E+04 ppm1 5.683 ppm2 2.739
ASSI { 438} (resid 67 and name HB1) (resid 70 and name HA) 3.646 1.014 2.094 peak 438 weight 1.00000E+00 volume 6.99179E+03 ppm1 4.441 ppm2 2.678
ASSI { 1879} (resid 68 and name HB1) (resid 47 and name HB) 2.615 0.705 1.785 peak 1879 weight 1.00000E+00 volume 5.52414E+05 ppm1 2.133 ppm2 2.454
ASSI { 1895} (resid 68 and name HB1) (resid 47 and name HG2#) 2.454 0.654 3.236 peak 1895 weight 1.00000E+00 volume 1.35236E+05 ppm1 1.089 ppm2 2.451
ASSI { 1311} (resid 68 and name HG2) (resid 52 and name HA) 3.124 0.857 1.937 peak 1311 weight 1.00000E+00 volume 2.13645E+04 ppm1 4.398 ppm2 2.870
OR { 1311} (resid 51 and name HB1) (resid 52 and name HA)
ASSI { 1313} (resid 68 and name HG2) (resid 52 and name HB2) 2.763 0.749 2.829 peak 1313 weight 1.00000E+00 volume 3.97322E+05 ppm1 1.407 ppm2 2.885
OR { 1313} (resid 51 and name HB1) (resid 52 and name HB2)
ASSI { 1992} (resid 68 and name HB2) (resid 52 and name HB2) 3.036 0.831 1.911 peak 1992 weight 1.00000E+00 volume 2.25593E+05 ppm1 1.410 ppm2 2.266
ASSI { 1994} (resid 68 and name HB2) (resid 52 and name HB1) 3.132 0.86 2.94 peak 1994 weight 1.00000E+00 volume 1.87028E+05 ppm1 1.519 ppm2 2.266
ASSI { 1995} (resid 68 and name HB1) (resid 52 and name HB1) 2.999 0.82 1.9 peak 1995 weight 1.00000E+00 volume 1.79466E+04 ppm1 1.514 ppm2 2.455
OR { 1995} (resid 51 and name HB2) (resid 52 and name HB1)
ASSI { 1996} (resid 68 and name HG2) (resid 52 and name HG1) 2.877 0.783 2.863 peak 1996 weight 1.00000E+00 volume 3.11752E+05 ppm1 1.187 ppm2 2.861
ASSI { 1997} (resid 68 and name HG2) (resid 52 and name HG2) 2.533 0.68 1.76 peak 1997 weight 1.00000E+00 volume 6.69681E+05 ppm1 1.123 ppm2 2.847
ASSI { 326} (resid 68 and name HG1) (resid 54 and name HD1) 2.925 0.798 1.878 peak 326 weight 1.00000E+00 volume 2.81951E+05 ppm1 2.245 ppm2 6.636
ASSI { 327} (resid 68 and name HG2) (resid 54 and name HD1) 2.716 0.735 1.815 peak 327 weight 1.00000E+00 volume 4.39839E+05 ppm1 2.888 ppm2 6.630
ASSI { 305} (resid 68 and name HA) (resid 68 and name HG2) 2.812 0.764 1.844 peak 305 weight 1.00000E+00 volume 3.49766E+05 ppm1 4.143 ppm2 2.894
ASSI { 306} (resid 68 and name HB1) (resid 68 and name HG2) 2.152 0.352 2.646 peak 306 weight 1.00000E+00 volume 7.07619E+05 ppm1 2.423 ppm2 2.908
ASSI { 304} (resid 68 and name HA) (resid 68 and name HB1) 2.385 0.585 1.716 peak 304 weight 1.00000E+00 volume 5.94850E+05 ppm1 2.426 ppm2 4.166
ASSI { 308} (resid 68 and name HA) (resid 68 and name HB2) 2.576 0.693 1.773 peak 308 weight 1.00000E+00 volume 6.04151E+05 ppm1 4.146 ppm2 2.263
ASSI { 309} (resid 68 and name HA) (resid 68 and name HG1) 2.413 0.613 1.724 peak 309 weight 1.00000E+00 volume 8.94339E+05 ppm1 4.147 ppm2 2.164
ASSI { 314} (resid 68 and name HG2) (resid 68 and name HG1) 2.075 0.275 2.622 peak 314 weight 1.00000E+00 volume 2.38509E+05 ppm1 2.891 ppm2 2.276
ASSI { 317} (resid 68 and name HB1) (resid 68 and name HG1) 2.229 0.429 2.669 peak 317 weight 1.00000E+00 volume 1.43969E+06 ppm1 2.251 ppm2 2.454
ASSI { 1320} (resid 69 and name HG2) (resid 47 and name HA) 2.556 0.687 1.767 peak 1320 weight 1.00000E+00 volume 6.34123E+05 ppm1 3.971 ppm2 1.749
OR { 1320} (resid 24 and name HB1) (resid 47 and name HA)
ASSI { 482} (resid 69 and name HG2) (resid 48 and name HA) 2.747 0.744 1.824 peak 482 weight 1.00000E+00 volume 3.51197E+04 ppm1 4.389 ppm2 1.777
OR { 482} (resid 48 and name HA) (resid 24 and name HD2)
ASSI { 165} (resid 69 and name HG2) (resid 67 and name HB1) 3.343 0.923 3.003 peak 165 weight 1.00000E+00 volume 1.26618E+05 ppm1 2.635 ppm2 1.783
ASSI { 1583} (resid 69 and name HG2) (resid 67 and name HB2) 3.455 0.957 3.037 peak 1583 weight 1.00000E+00 volume 8.51420E+03 ppm1 2.725 ppm2 1.773
ASSI { 310} (resid 69 and name HG2) (resid 68 and name HA) 3.297 0.909 1.989 peak 310 weight 1.00000E+00 volume 1.37530E+05 ppm1 4.146 ppm2 1.756
ASSI { 1231} (resid 69 and name HG1) (resid 69 and name HB2) 2.564 0.689 2.769 peak 1231 weight 1.00000E+00 volume 6.22515E+05 ppm1 1.907 ppm2 1.278
ASSI { 1233} (resid 69 and name HG2) (resid 69 and name HA) 2.281 0.481 1.684 peak 1233 weight 1.00000E+00 volume 1.25524E+06 ppm1 4.587 ppm2 1.756
ASSI { 1237} (resid 69 and name HB2) (resid 69 and name HE2) 2.726 0.738 2.818 peak 1237 weight 1.00000E+00 volume 4.30908E+05 ppm1 1.905 ppm2 2.895
ASSI { 1234} (resid 69 and name HB2) (resid 69 and name HA) 2.365 0.565 1.709 peak 1234 weight 1.00000E+00 volume 1.01092E+06 ppm1 4.588 ppm2 1.936
ASSI { 1241} (resid 69 and name HG1) (resid 69 and name HA) 2.655 0.716 1.796 peak 1241 weight 1.00000E+00 volume 5.04941E+05 ppm1 1.263 ppm2 4.611
ASSI { 1243} (resid 69 and name HG2) (resid 69 and name HE2) 3.026 0.828 2.908 peak 1243 weight 1.00000E+00 volume 2.30187E+05 ppm1 1.726 ppm2 2.887
ASSI { 1244} (resid 69 and name HG1) (resid 69 and name HE2) 2.817 0.765 2.845 peak 1244 weight 1.00000E+00 volume 3.53559E+05 ppm1 1.261 ppm2 2.882
ASSI { 1246} (resid 69 and name HG2) (resid 69 and name HG1) 1.922 0.122 2.577 peak 1246 weight 1.00000E+00 volume 3.50779E+06 ppm1 1.263 ppm2 1.757
ASSI { 1248} (resid 69 and name HG2) (resid 69 and name HB2) 1.852 0.052 2.556 peak 1248 weight 1.00000E+00 volume 2.10034E+05 ppm1 1.713 ppm2 1.923
ASSI { 1250} (resid 69 and name HD2) (resid 69 and name HD1) 1.800 0.00 2.516 peak 1250 weight 1.00000E+00 volume 1.13370E+06 ppm1 1.851 ppm2 1.945
ASSI { 442} (resid 69 and name HB2) (resid 70 and name HA) 3.560 0.988 2.068 peak 442 weight 1.00000E+00 volume 7.20512E+03 ppm1 4.443 ppm2 1.939
ASSI { 444} (resid 69 and name HG2) (resid 70 and name HB1) 2.966 0.81 2.89 peak 444 weight 1.00000E+00 volume 2.59519E+05 ppm1 4.251 ppm2 1.761
OR { 444} (resid 75 and name HG12) (resid 70 and name HB1)
ASSI { 445} (resid 69 and name HG2) (resid 70 and name HB2) 2.727 0.738 2.818 peak 445 weight 1.00000E+00 volume 4.54665E+04 ppm1 4.055 ppm2 1.757
OR { 445} (resid 75 and name HG12) (resid 70 and name HB2)
ASSI { 447} (resid 70 and name HA) (resid 47 and name HD1#) 3.366 0.93 2.51 peak 447 weight 1.00000E+00 volume 1.21491E+05 ppm1 4.443 ppm2 0.997
OR { 447} (resid 75 and name HG11) (resid 70 and name HA)
ASSI { 439} (resid 70 and name HB1) (resid 67 and name HB1) 3.973 1.112 2.027 peak 439 weight 1.00000E+00 volume 7.14865E+03 ppm1 4.259 ppm2 2.630
ASSI { 440} (resid 70 and name HB2) (resid 67 and name HB1) 5.000 1.42 2 peak 440 weight 1.00000E+00 volume 5.66889E+03 ppm1 4.057 ppm2 2.633
ASSI { 430} (resid 70 and name HB2) (resid 70 and name HB1) 2.003 0.203 2.601 peak 430 weight 1.00000E+00 volume 5.68858E+05 ppm1 4.053 ppm2 4.289
ASSI { 429} (resid 70 and name HB2) (resid 70 and name HA) 2.281 0.481 1.684 peak 429 weight 1.00000E+00 volume 1.25356E+06 ppm1 4.443 ppm2 4.071
ASSI { 428} (resid 70 and name HB1) (resid 70 and name HA) 2.201 0.401 1.66 peak 428 weight 1.00000E+00 volume 3.53322E+05 ppm1 4.441 ppm2 4.279
ASSI { 449} (resid 70 and name HB1) (resid 71 and name HG2#) 3.579 0.994 3.574 peak 449 weight 1.00000E+00 volume 8.41331E+04 ppm1 4.262 ppm2 1.197
ASSI { 450} (resid 70 and name HB2) (resid 71 and name HG2#) 4.225 1.188 3.275 peak 450 weight 1.00000E+00 volume 3.10573E+04 ppm1 4.051 ppm2 1.223
ASSI { 58} (resid 71 and name HG2#) (resid 44 and name HA2) 2.964 0.809 2.389 peak 58 weight 1.00000E+00 volume 2.60431E+05 ppm1 3.447 ppm2 1.204
OR { 58} (resid 24 and name HG1) (resid 44 and name HA2)
ASSI { 59} (resid 71 and name HG2#) (resid 44 and name HA1) 2.828 0.768 2.348 peak 59 weight 1.00000E+00 volume 2.47085E+04 ppm1 4.082 ppm2 1.216
OR { 59} (resid 24 and name HG1) (resid 44 and name HA1)
ASSI { 591} (resid 71 and name HB) (resid 44 and name HA1) 3.511 0.973 1.053 peak 591 weight 1.00000E+00 volume 3.58936E+04 ppm1 4.463 ppm2 4.104
OR { 591} (resid 70 and name HB2) (resid 71 and name HB)
ASSI { 593} (resid 71 and name HB) (resid 44 and name HA2) 3.627 1.008 1.088 peak 593 weight 1.00000E+00 volume 1.05919E+04 ppm1 4.465 ppm2 3.496
ASSI { 603} (resid 71 and name HG2#) (resid 44 and name HA2) 3.496 0.969 2.549 peak 603 weight 1.00000E+00 volume 9.67763E+04 ppm1 1.189 ppm2 3.482
ASSI { 605} (resid 71 and name HG2#) (resid 44 and name HA1) 3.260 0.898 2.478 peak 605 weight 1.00000E+00 volume 1.47272E+05 ppm1 1.186 ppm2 4.109
OR { 605} (resid 70 and name HB2) (resid 71 and name HG2#)
ASSI { 2043} (resid 71 and name HG2#) (resid 45 and name HA) 2.527 0.678 2.258 peak 2043 weight 1.00000E+00 volume 6.77783E+05 ppm1 4.823 ppm2 1.223
!increase bound 1A!
ASSI { 586} (resid 71 and name HA) (resid 46 and name HA1) 2.157 0.357 1.647 peak 586 weight 1.00000E+00 volume 1.89136E+05 ppm1 3.768 ppm2 4.978
ASSI { 446} (resid 71 and name HG2#) (resid 70 and name HA) 3.023 0.827 2.407 peak 446 weight 1.00000E+00 volume 2.19310E+04 ppm1 4.443 ppm2 1.219
ASSI { 588} (resid 71 and name HA) (resid 71 and name HB) 2.069 0.269 0.621 peak 588 weight 1.00000E+00 volume 2.15581E+05 ppm1 3.767 ppm2 4.483
ASSI { 599} (resid 71 and name HB) (resid 71 and name HG2#) 2.003 0.203 2.101 peak 599 weight 1.00000E+00 volume 2.84793E+05 ppm1 4.466 ppm2 1.225
ASSI { 597} (resid 71 and name HA) (resid 71 and name HG2#) 2.096 0.296 2.129 peak 597 weight 1.00000E+00 volume 2.28249E+05 ppm1 3.767 ppm2 1.221
ASSI { 602} (resid 71 and name HA) (resid 73 and name HA2) 2.697 0.729 0.809 peak 602 weight 1.00000E+00 volume 4.59069E+05 ppm1 3.767 ppm2 3.558
OR { 602} (resid 71 and name HA) (resid 46 and name HA2)
ASSI { 85} (resid 72 and name HG2#) (resid 25 and name HA2) 2.314 0.514 2.0 peak 85 weight 1.00000E+00 volume 8.49947E+04 ppm1 3.382 ppm2 0.970
ASSI { 86} (resid 72 and name HG2#) (resid 25 and name HA1) 2.554 0.686 2.0 peak 86 weight 1.00000E+00 volume 5.16725E+04 ppm1 4.357 ppm2 0.982
!increased bound
ASSI { 678} (resid 72 and name HG1#) (resid 25 and name HA2) 2.278 0.478 2.5 peak 678 weight 1.00000E+00 volume 1.78566E+05 ppm1 1.111 ppm2 3.393
ASSI { 681} (resid 72 and name HG1#) (resid 25 and name HA1) 2.359 0.559 1.708 peak 681 weight 1.00000E+00 volume 1.02520E+06 ppm1 1.111 ppm2 4.394
ASSI { 513} (resid 72 and name HB) (resid 40 and name HB1) 2.835 0.771 1.851 peak 513 weight 1.00000E+00 volume 3.39998E+05 ppm1 3.577 ppm2 2.062
ASSI { 518} (resid 72 and name HG1#) (resid 40 and name HB2) 2.498 0.669 2.749 peak 518 weight 1.00000E+00 volume 5.81167E+04 ppm1 3.661 ppm2 1.134
ASSI { 520} (resid 72 and name HG2#) (resid 40 and name HB1) 3.191 0.877 2.957 peak 520 weight 1.00000E+00 volume 1.67341E+05 ppm1 3.581 ppm2 0.998
OR { 520} (resid 40 and name HB1) (resid 27 and name HB1)
ASSI { 521} (resid 72 and name HG2#) (resid 40 and name HB2) 3.342 0.923 3.003 peak 521 weight 1.00000E+00 volume 1.26824E+05 ppm1 3.658 ppm2 0.998
ASSI { 523} (resid 72 and name HG1#) (resid 40 and name HA) 2.511 0.673 1.753 peak 523 weight 1.00000E+00 volume 7.05245E+05 ppm1 5.538 ppm2 1.127
ASSI { 524} (resid 72 and name HG2#) (resid 40 and name HA) 3.018 0.825 1.905 peak 524 weight 1.00000E+00 volume 3.28702E+04 ppm1 5.538 ppm2 0.987
OR { 524} (resid 40 and name HA) (resid 27 and name HB1)
ASSI { 512} (resid 72 and name HB) (resid 40 and name HB2) 2.646 0.714 1.794 peak 512 weight 1.00000E+00 volume 2.85257E+05 ppm1 3.660 ppm2 2.029
ASSI { 670} (resid 72 and name HG2#) (resid 40 and name HB2) 2.510 0.673 2.753 peak 670 weight 1.00000E+00 volume 7.06924E+05 ppm1 0.965 ppm2 3.624
OR { 670} (resid 72 and name HG2#) (resid 40 and name HB1)
ASSI { 311} (resid 72 and name HG1#) (resid 68 and name HA) 2.934 0.8 1.88 peak 311 weight 1.00000E+00 volume 1.01149E+04 ppm1 4.148 ppm2 1.112
ASSI { 312} (resid 72 and name HG2#) (resid 68 and name HA) 2.516 0.675 1.755 peak 312 weight 1.00000E+00 volume 6.95934E+05 ppm1 4.148 ppm2 0.979
ASSI { 319} (resid 72 and name HG1#) (resid 68 and name HG1) 2.804 0.761 2.841 peak 319 weight 1.00000E+00 volume 3.63231E+05 ppm1 2.251 ppm2 1.110
ASSI { 320} (resid 72 and name HG2#) (resid 68 and name HG1) 2.922 0.797 2.877 peak 320 weight 1.00000E+00 volume 2.83680E+05 ppm1 2.251 ppm2 0.960
ASSI { 321} (resid 72 and name HG2#) (resid 68 and name HG2) 3.046 0.834 2.914 peak 321 weight 1.00000E+00 volume 1.73774E+04 ppm1 2.891 ppm2 0.960
ASSI { 322} (resid 72 and name HG1#) (resid 68 and name HG2) 2.937 0.801 2.881 peak 322 weight 1.00000E+00 volume 2.17528E+04 ppm1 2.888 ppm2 1.117
!resid 72 and name HG1#
ASSI { 1716} (resid 52 and name HG1) (resid 68 and name HB1) 2.852 0.776 2.856 peak 1716 weight 1.00000E+00 volume 2.69411E+04 ppm1 2.423 ppm2 1.113
ASSI { 598} (resid 72 and name HG2#) (resid 71 and name HA) 2.911 0.793 1.873 peak 598 weight 1.00000E+00 volume 3.35543E+04 ppm1 3.767 ppm2 0.986
ASSI { 658} (resid 72 and name HG2#) (resid 72 and name HB) 1.974 0.174 1.092 peak 658 weight 1.00000E+00 volume 2.01671E+05 ppm1 2.021 ppm2 0.997
ASSI { 663} (resid 72 and name HA) (resid 72 and name HB) 2.351 0.551 0.705 peak 663 weight 1.00000E+00 volume 1.14656E+05 ppm1 2.023 ppm2 3.906
ASSI { 665} (resid 72 and name HG2#) (resid 72 and name HA) 2.040 0.24 1.112 peak 665 weight 1.00000E+00 volume 2.44877E+06 ppm1 0.968 ppm2 3.923
ASSI { 657} (resid 72 and name HG1#) (resid 72 and name HB) 1.929 0.129 1.579 peak 657 weight 1.00000E+00 volume 1.45033E+05 ppm1 2.021 ppm2 1.160
ASSI { 680} (resid 72 and name HG1#) (resid 72 and name HA) 1.804 0.004 1.541 peak 680 weight 1.00000E+00 volume 5.13432E+06 ppm1 1.110 ppm2 3.916
ASSI { 22} (resid 72 and name HG1#) (resid 73 and name HA1) 3.532 0.979 2.059 peak 22 weight 1.00000E+00 volume 9.10748E+04 ppm1 3.817 ppm2 1.102
!increase bound 1A!
ASSI { 679} (resid 72 and name HG1#) (resid 73 and name HA2) 1.983 0.183 2.595 peak 679 weight 1.00000E+00 volume 2.90203E+06 ppm1 1.111 ppm2 3.664
ASSI { 676} (resid 72 and name HG1#) (resid 75 and name HG12) 3.268 0.9 2.98 peak 676 weight 1.00000E+00 volume 8.19747E+04 ppm1 1.111 ppm2 1.743
ASSI { 1346} (resid 72 and name HA) (resid 75 and name HB) 2.519 0.676 0.756 peak 1346 weight 1.00000E+00 volume 4.74540E+04 ppm1 1.396 ppm2 3.920
ASSI { 422} (resid 72 and name HG1#) (resid 76 and name HB2) 2.530 0.679 2.759 peak 422 weight 1.00000E+00 volume 6.74362E+05 ppm1 3.485 ppm2 1.103
OR { 422} (resid 76 and name HB2) (resid 27 and name HG)
ASSI { 20} (resid 73 and name HA2) (resid 73 and name HA1) 3.274 1.474 0.982 peak 20 weight 1.00000E+00 volume 2.76473E+04 ppm1 3.818 ppm2 3.568
ASSI { 434} (resid 74 and name HB2) (resid 70 and name HB2) 3.133 0.86 1.94 peak 434 weight 1.00000E+00 volume 1.86854E+05 ppm1 4.054 ppm2 2.969
ASSI { 435} (resid 74 and name HB2) (resid 70 and name HB1) 3.333 0.92 3 peak 435 weight 1.00000E+00 volume 1.28954E+05 ppm1 4.259 ppm2 2.981
ASSI { 596} (resid 74 and name HB2) (resid 71 and name HB) 3.285 0.906 1.986 peak 596 weight 1.00000E+00 volume 9.57933E+03 ppm1 4.467 ppm2 2.994
ASSI { 148} (resid 74 and name HB2) (resid 74 and name HA) 2.279 0.479 1.684 peak 148 weight 1.00000E+00 volume 4.48605E+04 ppm1 4.654 ppm2 2.972
ASSI { 1389} (resid 75 and name HG2#) (resid 64 and name HE#) 2.279 0.479 4.584 peak 1389 weight 1.00000E+00 volume 1.26236E+06 ppm1 0.231 ppm2 6.797
ASSI { 1403} (resid 75 and name HD1#) (resid 66 and name HA) 3.084 0.845 2.425 peak 1403 weight 1.00000E+00 volume 3.11111E+04 ppm1 0.788 ppm2 4.981
ASSI { 1388} (resid 75 and name HG2#) (resid 66 and name HA) 3.206 0.882 2.462 peak 1388 weight 1.00000E+00 volume 1.31016E+04 ppm1 0.235 ppm2 4.979
ASSI { 1382} (resid 75 and name HG2#) (resid 66 and name HB2) 2.674 0.722 3.302 peak 1382 weight 1.00000E+00 volume 4.82891E+05 ppm1 0.234 ppm2 2.974
ASSI { 1383} (resid 75 and name HG2#) (resid 66 and name HB1) 2.766 0.75 3.33 peak 1383 weight 1.00000E+00 volume 3.94317E+05 ppm1 0.233 ppm2 3.210
ASSI { 451} (resid 75 and name HG11) (resid 70 and name HB2) 2.823 0.767 2.847 peak 451 weight 1.00000E+00 volume 3.95117E+04 ppm1 4.050 ppm2 0.986
OR { 451} (resid 70 and name HB2) (resid 47 and name HD1#)
ASSI { 452} (resid 75 and name HG11) (resid 70 and name HB1) 3.104 0.851 2.931 peak 452 weight 1.00000E+00 volume 1.97685E+05 ppm1 4.255 ppm2 0.990
OR { 452} (resid 72 and name HG2#) (resid 70 and name HB1)
OR { 452} (resid 70 and name HB1) (resid 47 and name HD1#)
ASSI { 453} (resid 75 and name HD1#) (resid 70 and name HB1) 2.257 0.457 3.177 peak 453 weight 1.00000E+00 volume 6.91959E+05 ppm1 4.256 ppm2 0.808
ASSI { 454} (resid 75 and name HD1#) (resid 70 and name HB2) 2.533 0.68 3.26 peak 454 weight 1.00000E+00 volume 6.19483E+05 ppm1 4.053 ppm2 0.790
ASSI { 1363} (resid 75 and name HG12) (resid 70 and name HB2) 2.902 0.791 2.871 peak 1363 weight 1.00000E+00 volume 2.51766E+04 ppm1 1.733 ppm2 4.088
ASSI { 1364} (resid 75 and name HG12) (resid 70 and name HB1) 3.146 0.864 2.944 peak 1364 weight 1.00000E+00 volume 1.82259E+05 ppm1 1.733 ppm2 4.279
ASSI { 1370} (resid 75 and name HG11) (resid 70 and name HB2) 3.256 0.897 2.977 peak 1370 weight 1.00000E+00 volume 1.61982E+04 ppm1 0.979 ppm2 4.092
ASSI { 1371} (resid 75 and name HG11) (resid 70 and name HB1) 3.338 0.921 3.001 peak 1371 weight 1.00000E+00 volume 1.47178E+04 ppm1 0.979 ppm2 4.271
ASSI { 1387} (resid 75 and name HG2#) (resid 70 and name HB1) 3.421 0.946 3.526 peak 1387 weight 1.00000E+00 volume 1.52173E+04 ppm1 0.234 ppm2 4.278
ASSI { 448} (resid 75 and name HD1#) (resid 70 and name HA) 2.987 0.816 2.396 peak 448 weight 1.00000E+00 volume 2.48891E+05 ppm1 4.446 ppm2 0.810
ASSI { 600} (resid 75 and name HD1#) (resid 71 and name HA) 4.018 1.125 2.482 peak 600 weight 1.00000E+00 volume 1.27757E+04 ppm1 3.766 ppm2 0.810
ASSI { 1711} (resid 75 and name HG12) (resid 71 and name HA) 3.650 1.015 2.095 peak 1711 weight 1.00000E+00 volume 1.29842E+04 ppm1 3.767 ppm2 1.748
ASSI { 1362} (resid 75 and name HG12) (resid 72 and name HA) 3.227 0.888 1.968 peak 1362 weight 1.00000E+00 volume 2.24974E+04 ppm1 1.731 ppm2 3.931
ASSI { 1369} (resid 75 and name HG11) (resid 72 and name HA) 3.499 0.97 2.05 peak 1369 weight 1.00000E+00 volume 9.62176E+04 ppm1 0.975 ppm2 3.930
ASSI { 1386} (resid 75 and name HG2#) (resid 72 and name HA) 2.981 0.814 1.894 peak 1386 weight 1.00000E+00 volume 3.62050E+04 ppm1 0.233 ppm2 3.921
ASSI { 1399} (resid 75 and name HD1#) (resid 72 and name HA) 2.209 0.409 2.163 peak 1399 weight 1.00000E+00 volume 2.23965E+05 ppm1 0.788 ppm2 3.917
ASSI { 1340} (resid 75 and name HG12) (resid 75 and name HA) 2.577 0.693 1.773 peak 1340 weight 1.00000E+00 volume 6.63113E+04 ppm1 3.757 ppm2 1.749
ASSI { 1341} (resid 75 and name HB) (resid 75 and name HA) 2.701 0.73 0.810 peak 1341 weight 1.00000E+00 volume 6.05033E+04 ppm1 3.757 ppm2 1.400
ASSI { 1343} (resid 75 and name HD1#) (resid 75 and name HA) 2.760 0.748 2.328 peak 1343 weight 1.00000E+00 volume 4.97175E+04 ppm1 3.757 ppm2 0.805
ASSI { 1344} (resid 75 and name HG2#) (resid 75 and name HA) 2.256 0.456 2.177 peak 1344 weight 1.00000E+00 volume 1.34414E+05 ppm1 3.758 ppm2 0.249
ASSI { 1349} (resid 75 and name HG11) (resid 75 and name HB) 2.755 0.746 1.826 peak 1349 weight 1.00000E+00 volume 4.04418E+05 ppm1 1.397 ppm2 0.990
ASSI { 1350} (resid 75 and name HD1#) (resid 75 and name HB) 2.170 0.37 2.151 peak 1350 weight 1.00000E+00 volume 5.39675E+05 ppm1 1.398 ppm2 0.818
ASSI { 1355} (resid 75 and name HG12) (resid 75 and name HG11) 2.058 0.258 2.617 peak 1355 weight 1.00000E+00 volume 2.09428E+05 ppm1 0.977 ppm2 1.777
ASSI { 1357} (resid 75 and name HD1#) (resid 75 and name HG12) 1.945 0.145 3.083 peak 1357 weight 1.00000E+00 volume 1.33245E+05 ppm1 1.734 ppm2 0.809
ASSI { 1358} (resid 75 and name HG2#) (resid 75 and name HG12) 2.404 0.604 3.221 peak 1358 weight 1.00000E+00 volume 3.77720E+04 ppm1 1.733 ppm2 0.252
ASSI { 1348} (resid 75 and name HG12) (resid 75 and name HB) 2.585 0.696 1.776 peak 1348 weight 1.00000E+00 volume 2.03619E+04 ppm1 1.397 ppm2 1.755
ASSI { 1342} (resid 75 and name HG11) (resid 75 and name HA) 2.421 0.621 1.726 peak 1342 weight 1.00000E+00 volume 8.88922E+04 ppm1 3.756 ppm2 0.994
ASSI { 1373} (resid 75 and name HD1#) (resid 75 and name HG11) 2.219 0.419 3.166 peak 1373 weight 1.00000E+00 volume 1.17231E+05 ppm1 0.977 ppm2 0.812
ASSI { 1377} (resid 75 and name HG2#) (resid 75 and name HD1#) 1.949 0.149 3.585 peak 1377 weight 1.00000E+00 volume 2.69789E+05 ppm1 0.233 ppm2 0.809
ASSI { 1374} (resid 75 and name HG2#) (resid 75 and name HG11) 2.201 0.401 3.16 peak 1374 weight 1.00000E+00 volume 4.59638E+05 ppm1 0.977 ppm2 0.252
ASSI { 1352} (resid 75 and name HG2#) (resid 75 and name HB) 2.042 0.242 2.113 peak 1352 weight 1.00000E+00 volume 6.01815E+04 ppm1 1.398 ppm2 0.257
ASSI { 420} (resid 75 and name HB) (resid 76 and name HB1) 3.551 0.985 2.065 peak 420 weight 1.00000E+00 volume 7.32695E+03 ppm1 3.568 ppm2 1.413
ASSI { 421} (resid 75 and name HB) (resid 76 and name HB2) 3.529 0.979 2.059 peak 421 weight 1.00000E+00 volume 7.54754E+03 ppm1 3.485 ppm2 1.413
ASSI { 1384} (resid 75 and name HG2#) (resid 76 and name HB1) 2.763 0.749 3.329 peak 1384 weight 1.00000E+00 volume 3.28977E+04 ppm1 0.233 ppm2 3.533
ASSI { 255} (resid 75 and name HA) (resid 78 and name HB2) 2.589 0.697 1.777 peak 255 weight 1.00000E+00 volume 2.70955E+04 ppm1 3.085 ppm2 3.761
ASSI { 423} (resid 76 and name HB1) (resid 27 and name HG) 2.479 0.664 1.744 peak 423 weight 1.00000E+00 volume 8.56703E+04 ppm1 3.570 ppm2 1.106
OR { 423} (resid 72 and name HG1#) (resid 76 and name HB1)
ASSI { 108} (resid 76 and name HB1) (resid 38 and name HB#) 1.899 0.099 3.07 peak 108 weight 1.00000E+00 volume 3.77131E+06 ppm1 1.083 ppm2 3.519
ASSI { 636} (resid 76 and name HB1) (resid 39 and name HB) 4.356 1.227 1.644 peak 636 weight 1.00000E+00 volume 2.58769E+04 ppm1 4.038 ppm2 3.566
OR { 636} (resid 28 and name HB2) (resid 39 and name HB)
OR { 636} (resid 40 and name HB1) (resid 39 and name HB)
OR { 636} (resid 73 and name HA2) (resid 39 and name HB)
ASSI { 416} (resid 76 and name HB2) (resid 76 and name HB1) 1.800 0.00 2.516 peak 416 weight 1.00000E+00 volume 9.18613E+06 ppm1 3.487 ppm2 3.596
ASSI { 1685} (resid 76 and name HB2) (resid 79 and name HB) 2.590 0.697 1.777 peak 1685 weight 1.00000E+00 volume 5.85852E+05 ppm1 1.399 ppm2 3.521
ASSI { 142} (resid 77 and name HB2) (resid 77 and name HA) 2.010 0.21 1.603 peak 142 weight 1.00000E+00 volume 1.53085E+06 ppm1 2.839 ppm2 4.428
ASSI { 143} (resid 77 and name HB1) (resid 77 and name HA) 2.050 0.25 1.615 peak 143 weight 1.00000E+00 volume 1.43773E+06 ppm1 2.919 ppm2 4.428
ASSI { 1580} (resid 77 and name HB2) (resid 77 and name HB1) 1.800 0.00 2.516 peak 1580 weight 1.00000E+00 volume 4.15814E+07 ppm1 2.835 ppm2 2.926
ASSI { 254} (resid 78 and name HB1) (resid 75 and name HA) 3.114 0.854 1.934 peak 254 weight 1.00000E+00 volume 1.82497E+05 ppm1 2.222 ppm2 3.767
ASSI { 243} (resid 78 and name HB1) (resid 78 and name HA) 2.423 0.623 1.727 peak 243 weight 1.00000E+00 volume 8.74173E+05 ppm1 4.142 ppm2 2.238
ASSI { 248} (resid 78 and name HA) (resid 78 and name HB2) 2.571 0.691 1.771 peak 248 weight 1.00000E+00 volume 4.50465E+04 ppm1 4.141 ppm2 3.094
ASSI { 256} (resid 78 and name HB1) (resid 78 and name HB2) 1.951 0.151 2.585 peak 256 weight 1.00000E+00 volume 2.96901E+05 ppm1 2.227 ppm2 3.107
ASSI { 244} (resid 78 and name HA) (resid 81 and name HB1) 2.492 0.668 1.748 peak 244 weight 1.00000E+00 volume 7.37720E+05 ppm1 4.146 ppm2 1.910
ASSI { 245} (resid 78 and name HA) (resid 81 and name HD2) 2.859 0.778 1.858 peak 245 weight 1.00000E+00 volume 3.23803E+05 ppm1 4.145 ppm2 1.681
ASSI { 247} (resid 78 and name HA) (resid 82 and name HG) 3.665 1.02 1.100 peak 247 weight 1.00000E+00 volume 6.11642E+03 ppm1 4.143 ppm2 0.626
ASSI { 258} (resid 78 and name HB1) (resid 82 and name HG) 3.319 0.916 1.996 peak 258 weight 1.00000E+00 volume 1.32226E+05 ppm1 2.227 ppm2 0.629
ASSI { 770} (resid 78 and name HB1) (resid 82 and name HG) 2.654 0.716 1.796 peak 770 weight 1.00000E+00 volume 5.05707E+05 ppm1 0.612 ppm2 2.209
OR { 770} (resid 82 and name HG) (resid 63 and name HB)
ASSI { 1167} (resid 79 and name HG11) (resid 36 and name HD1#) 2.969 0.811 4.291 peak 1167 weight 1.00000E+00 volume 2.57718E+05 ppm1 1.525 ppm2 0.928
OR { 1167} (resid 79 and name HG11) (resid 65 and name HG2#)
ASSI { 1170} (resid 79 and name HG12) (resid 36 and name HD1#) 2.933 0.8 4.28 peak 1170 weight 1.00000E+00 volume 2.77428E+05 ppm1 0.232 ppm2 0.938
ASSI { 1687} (resid 79 and name HG2#) (resid 36 and name HD2#) 2.114 0.314 4.534 peak 1687 weight 1.00000E+00 volume 2.26437E+05 ppm1 0.500 ppm2 1.109
ASSI { 1690} (resid 79 and name HG2#) (resid 36 and name HD1#) 2.419 0.619 4.626 peak 1690 weight 1.00000E+00 volume 1.07842E+05 ppm1 0.504 ppm2 0.913
ASSI { 1701} (resid 79 and name HD1#) (resid 36 and name HG) 1.981 0.181 2.994 peak 1701 weight 1.00000E+00 volume 3.31682E+05 ppm1 0.370 ppm2 1.550
ASSI { 1703} (resid 79 and name HD1#) (resid 36 and name HD2#) 2.253 0.453 5.476 peak 1703 weight 1.00000E+00 volume 1.34989E+06 ppm1 0.372 ppm2 1.124
ASSI { 1704} (resid 79 and name HD1#) (resid 36 and name HD1#) 2.124 0.324 3.037 peak 1704 weight 1.00000E+00 volume 1.92329E+06 ppm1 0.374 ppm2 0.929
ASSI { 1698} (resid 79 and name HG2#) (resid 37 and name HA) 2.741 0.742 2.322 peak 1698 weight 1.00000E+00 volume 4.16257E+05 ppm1 0.502 ppm2 4.815
ASSI { 1171} (resid 79 and name HG11) (resid 64 and name HE#) 3.266 0.9 4.38 peak 1171 weight 1.00000E+00 volume 1.45615E+05 ppm1 1.518 ppm2 6.793
ASSI { 1172} (resid 79 and name HG11) (resid 64 and name HD#) 3.544 0.983 4.463 peak 1172 weight 1.00000E+00 volume 7.24833E+03 ppm1 1.518 ppm2 7.048
ASSI { 1173} (resid 79 and name HG12) (resid 64 and name HE#) 3.349 0.925 4.405 peak 1173 weight 1.00000E+00 volume 1.31625E+04 ppm1 0.239 ppm2 6.803
ASSI { 1174} (resid 79 and name HG12) (resid 64 and name HD#) 3.546 0.984 4.464 peak 1174 weight 1.00000E+00 volume 9.32971E+03 ppm1 0.237 ppm2 7.026
ASSI { 1196} (resid 79 and name HD1#) (resid 64 and name HE#) 2.557 0.687 4.667 peak 1196 weight 1.00000E+00 volume 7.44135E+04 ppm1 0.371 ppm2 6.806
ASSI { 1197} (resid 79 and name HD1#) (resid 64 and name HD#) 2.755 0.746 4.726 peak 1197 weight 1.00000E+00 volume 3.67682E+04 ppm1 0.369 ppm2 7.003
ASSI { 1353} (resid 79 and name HD1#) (resid 75 and name HB) 2.553 0.686 2.266 peak 1353 weight 1.00000E+00 volume 6.38627E+05 ppm1 1.398 ppm2 0.393
ASSI { 1194} (resid 79 and name HD1#) (resid 75 and name HA) 3.324 0.917 2.497 peak 1194 weight 1.00000E+00 volume 1.47958E+04 ppm1 0.370 ppm2 3.793
ASSI { 1375} (resid 79 and name HD1#) (resid 75 and name HG2#) 2.158 0.358 3.648 peak 1375 weight 1.00000E+00 volume 1.74715E+06 ppm1 0.232 ppm2 0.396
ASSI { 426} (resid 79 and name HD1#) (resid 76 and name HB1) 3.294 0.908 3.488 peak 426 weight 1.00000E+00 volume 9.19952E+03 ppm1 3.567 ppm2 0.372
ASSI { 427} (resid 79 and name HD1#) (resid 76 and name HB2) 2.464 0.659 3.239 peak 427 weight 1.00000E+00 volume 5.58071E+03 ppm1 3.482 ppm2 0.358
ASSI { 1696} (resid 79 and name HG2#) (resid 76 and name HB1) 2.839 0.772 3.352 peak 1696 weight 1.00000E+00 volume 3.37627E+05 ppm1 0.502 ppm2 3.545
ASSI { 1700} (resid 79 and name HG11) (resid 76 and name HB1) 3.454 0.956 3.036 peak 1700 weight 1.00000E+00 volume 4.04604E+03 ppm1 1.526 ppm2 3.534
ASSI { 1158} (resid 79 and name HG11) (resid 79 and name HA) 2.558 0.687 1.767 peak 1158 weight 1.00000E+00 volume 5.20488E+04 ppm1 1.523 ppm2 2.970
ASSI { 1159} (resid 79 and name HG12) (resid 79 and name HA) 2.514 0.674 1.754 peak 1159 weight 1.00000E+00 volume 3.58723E+05 ppm1 0.246 ppm2 2.970
ASSI { 1162} (resid 79 and name HG12) (resid 79 and name HG2#) 2.695 0.729 3.309 peak 1162 weight 1.00000E+00 volume 2.91955E+04 ppm1 0.237 ppm2 0.524
ASSI { 1163} (resid 79 and name HD1#) (resid 79 and name HG12) 2.283 0.483 3.185 peak 1163 weight 1.00000E+00 volume 1.24667E+05 ppm1 0.240 ppm2 0.401
ASSI { 1164} (resid 79 and name HG12) (resid 79 and name HG11) 2.040 0.24 2.612 peak 1164 weight 1.00000E+00 volume 2.06066E+05 ppm1 1.527 ppm2 0.284
ASSI { 1165} (resid 79 and name HD1#) (resid 79 and name HG11) 2.277 0.477 3.183 peak 1165 weight 1.00000E+00 volume 1.26414E+05 ppm1 1.523 ppm2 0.400
ASSI { 1166} (resid 79 and name HG11) (resid 79 and name HG2#) 2.499 0.67 3.25 peak 1166 weight 1.00000E+00 volume 2.87851E+04 ppm1 1.527 ppm2 0.509
ASSI { 1168} (resid 79 and name HG11) (resid 79 and name HB) 2.827 0.768 1.848 peak 1168 weight 1.00000E+00 volume 3.46470E+05 ppm1 1.527 ppm2 1.412
ASSI { 1169} (resid 79 and name HG12) (resid 79 and name HB) 2.821 0.766 1.846 peak 1169 weight 1.00000E+00 volume 2.65806E+05 ppm1 0.239 ppm2 1.419
ASSI { 1192} (resid 79 and name HD1#) (resid 79 and name HA) 2.584 0.695 2.275 peak 1192 weight 1.00000E+00 volume 5.93815E+05 ppm1 0.370 ppm2 2.978
ASSI { 1676} (resid 79 and name HA) (resid 79 and name HB) 2.858 0.777 0.857 peak 1676 weight 1.00000E+00 volume 2.94444E+04 ppm1 2.933 ppm2 1.398
ASSI { 1677} (resid 79 and name HA) (resid 79 and name HG2#) 2.317 0.517 2.195 peak 1677 weight 1.00000E+00 volume 8.43085E+04 ppm1 2.934 ppm2 0.531
ASSI { 1684} (resid 79 and name HG2#) (resid 79 and name HB) 1.925 0.125 2.077 peak 1684 weight 1.00000E+00 volume 1.29351E+06 ppm1 1.398 ppm2 0.522
ASSI { 1681} (resid 79 and name HD1#) (resid 79 and name HB) 2.182 0.382 2.155 peak 1681 weight 1.00000E+00 volume 5.68657E+04 ppm1 1.397 ppm2 0.409
ASSI { 139} (resid 79 and name HG2#) (resid 80 and name HA) 2.872 0.782 2.362 peak 139 weight 1.00000E+00 volume 3.14942E+05 ppm1 4.608 ppm2 0.530
ASSI { 761} (resid 79 and name HA) (resid 82 and name HB2) 3.068 0.841 1.921 peak 761 weight 1.00000E+00 volume 1.29641E+04 ppm1 1.360 ppm2 2.959
ASSI { 768} (resid 79 and name HA) (resid 82 and name HG) 2.584 0.695 0.775 peak 768 weight 1.00000E+00 volume 4.34981E+04 ppm1 0.611 ppm2 2.967
ASSI { 138} (resid 80 and name HA) (resid 36 and name HB2) 3.092 0.848 1.928 peak 138 weight 1.00000E+00 volume 2.02060E+05 ppm1 4.608 ppm2 1.583
ASSI { 137} (resid 80 and name HA) (resid 80 and name HB1) 2.227 0.427 1.668 peak 137 weight 1.00000E+00 volume 1.31147E+05 ppm1 4.610 ppm2 2.820
ASSI { 140} (resid 80 and name HA) (resid 80 and name HB2) 2.111 0.311 1.633 peak 140 weight 1.00000E+00 volume 1.99388E+06 ppm1 2.956 ppm2 4.616
ASSI { 1126} (resid 81 and name HB1) (resid 81 and name HA) 2.079 0.279 1.624 peak 1126 weight 1.00000E+00 volume 8.66107E+05 ppm1 1.902 ppm2 4.156
ASSI { 1132} (resid 81 and name HB2) (resid 81 and name HB1) 1.900 0.1 2.57 peak 1132 weight 1.00000E+00 volume 3.75170E+06 ppm1 1.907 ppm2 1.751
ASSI { 1137} (resid 81 and name HB2) (resid 81 and name HD2) 1.800 0.00 2.516 peak 1137 weight 1.00000E+00 volume 8.11222E+06 ppm1 1.740 ppm2 1.687
ASSI { 1138} (resid 81 and name HB1) (resid 81 and name HD2) 2.118 0.318 2.635 peak 1138 weight 1.00000E+00 volume 1.95682E+06 ppm1 1.911 ppm2 1.681
ASSI { 1145} (resid 81 and name HG1) (resid 81 and name HA) 2.857 0.777 1.857 peak 1145 weight 1.00000E+00 volume 3.24921E+05 ppm1 1.508 ppm2 4.195
ASSI { 1147} (resid 81 and name HG2) (resid 81 and name HA) 2.918 0.795 1.875 peak 1147 weight 1.00000E+00 volume 2.86491E+05 ppm1 1.446 ppm2 4.195
ASSI { 1148} (resid 81 and name HD2) (resid 81 and name HA) 2.941 0.802 1.882 peak 1148 weight 1.00000E+00 volume 2.37700E+04 ppm1 1.706 ppm2 4.183
ASSI { 2035} (resid 81 and name HG2) (resid 81 and name HA) 2.631 0.709 1.789 peak 2035 weight 1.00000E+00 volume 5.32374E+05 ppm1 4.169 ppm2 1.474
OR { 2035} (resid 81 and name HA) (resid 85 and name HG2)
ASSI { 1123} (resid 81 and name HE2) (resid 84 and name HD1#) 2.773 0.752 3.332 peak 1123 weight 1.00000E+00 volume 3.89202E+04 ppm1 0.750 ppm2 2.959
OR { 1123} (resid 84 and name HD1#) (resid 80 and name HB2)
OR { 1123} (resid 79 and name HA) (resid 84 and name HD1#)
ASSI { 783} (resid 82 and name HD1#) (resid 63 and name HB) 3.294 0.908 3.388 peak 783 weight 1.00000E+00 volume 1.38403E+05 ppm1 0.847 ppm2 2.237
ASSI { 259} (resid 82 and name HG) (resid 78 and name HB2) 3.436 0.951 2.031 peak 259 weight 1.00000E+00 volume 1.07390E+05 ppm1 3.083 ppm2 0.617
ASSI { 2039} (resid 82 and name HD1#) (resid 78 and name HA) 3.863 1.079 3.537 peak 2039 weight 1.00000E+00 volume 5.31479E+04 ppm1 4.145 ppm2 0.877
ASSI { 760} (resid 82 and name HB1) (resid 79 and name HA) 2.806 0.762 1.842 peak 760 weight 1.00000E+00 volume 1.32962E+04 ppm1 1.750 ppm2 2.981
ASSI { 1679} (resid 82 and name HD1#) (resid 79 and name HA) 2.903 0.791 3.271 peak 1679 weight 1.00000E+00 volume 2.63486E+04 ppm1 2.938 ppm2 0.795
ASSI { 1691} (resid 82 and name HD1#) (resid 79 and name HG2#) 2.150 0.35 4.545 peak 1691 weight 1.00000E+00 volume 2.42308E+05 ppm1 0.506 ppm2 0.807
OR { 1691} (resid 79 and name HG2#) (resid 56 and name HG2#)
ASSI { 1694} (resid 82 and name HB1) (resid 79 and name HG2#) 2.634 0.71 3.29 peak 1694 weight 1.00000E+00 volume 5.29239E+05 ppm1 0.502 ppm2 1.791
ASSI { 773} (resid 82 and name HG) (resid 80 and name HA) 3.088 0.846 0.926 peak 773 weight 1.00000E+00 volume 1.16554E+04 ppm1 0.617 ppm2 4.680
ASSI { 784} (resid 82 and name HD1#) (resid 81 and name HE2) 3.123 0.857 4.337 peak 784 weight 1.00000E+00 volume 1.43177E+04 ppm1 0.851 ppm2 2.969
ASSI { 756} (resid 82 and name HD1#) (resid 82 and name HA) 2.077 0.277 3.923 peak 756 weight 1.00000E+00 volume 2.95650E+05 ppm1 4.047 ppm2 0.876
OR { 756} (resid 82 and name HA) (resid 63 and name HG1#)
ASSI { 757} (resid 82 and name HG) (resid 82 and name HA) 2.955 0.806 0.886 peak 757 weight 1.00000E+00 volume 1.99321E+04 ppm1 4.050 ppm2 0.636
ASSI { 755} (resid 82 and name HB2) (resid 82 and name HA) 2.330 0.53 1.699 peak 755 weight 1.00000E+00 volume 1.36825E+05 ppm1 4.049 ppm2 1.384
ASSI { 754} (resid 82 and name HB1) (resid 82 and name HA) 2.236 0.436 1.671 peak 754 weight 1.00000E+00 volume 1.64892E+05 ppm1 4.047 ppm2 1.753
ASSI { 762} (resid 82 and name HB1) (resid 82 and name HB2) 1.970 0.17 2.591 peak 762 weight 1.00000E+00 volume 3.02727E+06 ppm1 1.360 ppm2 1.734
ASSI { 765} (resid 82 and name HB1) (resid 82 and name HG) 1.975 0.175 1.593 peak 765 weight 1.00000E+00 volume 2.70310E+05 ppm1 1.744 ppm2 0.633
ASSI { 766} (resid 82 and name HB2) (resid 82 and name HG) 2.402 0.602 1.721 peak 766 weight 1.00000E+00 volume 5.83002E+05 ppm1 1.361 ppm2 0.628
ASSI { 779} (resid 82 and name HD1#) (resid 82 and name HG) 2.051 0.251 3.915 peak 779 weight 1.00000E+00 volume 9.91059E+04 ppm1 0.612 ppm2 0.880
ASSI { 767} (resid 82 and name HD1#) (resid 82 and name HB2) 2.412 0.612 5.024 peak 767 weight 1.00000E+00 volume 7.79719E+05 ppm1 1.359 ppm2 0.867
ASSI { 764} (resid 82 and name HD1#) (resid 82 and name HB1) 1.891 0.091 4.867 peak 764 weight 1.00000E+00 volume 2.68283E+05 ppm1 1.744 ppm2 0.854
ASSI { 786} (resid 82 and name HD1#) (resid 82 and name HA) 1.937 0.137 3.881 peak 786 weight 1.00000E+00 volume 4.04103E+05 ppm1 0.850 ppm2 4.068
ASSI { 1104} (resid 82 and name HB2) (resid 84 and name HA) 3.433 0.95 2.03 peak 1104 weight 1.00000E+00 volume 1.36438E+04 ppm1 3.648 ppm2 1.400
ASSI { 1119} (resid 82 and name HB2) (resid 84 and name HD1#) 2.725 0.738 4.218 peak 1119 weight 1.00000E+00 volume 4.31268E+05 ppm1 0.748 ppm2 1.381
ASSI { 1578} (resid 83 and name HA) (resid 83 and name HB1) 2.358 0.558 1.707 peak 1578 weight 1.00000E+00 volume 8.21689E+04 ppm1 4.358 ppm2 2.994
ASSI { 1579} (resid 83 and name HA) (resid 83 and name HB2) 2.391 0.591 1.717 peak 1579 weight 1.00000E+00 volume 9.45504E+05 ppm1 4.353 ppm2 2.571
ASSI { 414} (resid 84 and name HG12) (resid 35 and name HG2) 3.145 0.863 2.943 peak 414 weight 1.00000E+00 volume 1.82716E+05 ppm1 2.286 ppm2 1.003
ASSI { 415} (resid 84 and name HG12) (resid 35 and name HG1) 3.127 0.858 2.938 peak 415 weight 1.00000E+00 volume 1.88851E+05 ppm1 2.124 ppm2 1.003
!increased bound
ASSI { 2085} (resid 84 and name HB) (resid 36 and name HG) 2.605 0.702 1.782 peak 2085 weight 1.00000E+00 volume 3.55684E+04 ppm1 1.532 ppm2 1.811
ASSI { 2092} (resid 84 and name HD1#) (resid 36 and name HD1#) 3.585 0.996 3.476 peak 2092 weight 1.00000E+00 volume 2.53786E+05 ppm1 0.904 ppm2 0.735
OR { 2092} (resid 36 and name HD1#) (resid 29 and name HD2#)
ASSI { 1787} (resid 84 and name HG11) (resid 58 and name HG1#) 2.967 0.81 2.89 peak 1787 weight 1.00000E+00 volume 2.58894E+05 ppm1 0.918 ppm2 1.564
OR { 1787} (resid 58 and name HG1#) (resid 89 and name HG12)
ASSI { 1102} (resid 84 and name HA) (resid 84 and name HB) 2.767 0.75 0.830 peak 1102 weight 1.00000E+00 volume 2.93784E+04 ppm1 3.648 ppm2 1.769
ASSI { 1103} (resid 84 and name HA) (resid 84 and name HG11) 2.662 0.719 1.799 peak 1103 weight 1.00000E+00 volume 4.96753E+05 ppm1 3.648 ppm2 1.628
ASSI { 1105} (resid 84 and name HA) (resid 84 and name HG12) 2.498 0.669 1.749 peak 1105 weight 1.00000E+00 volume 7.27457E+05 ppm1 3.650 ppm2 0.925
ASSI { 1106} (resid 84 and name HA) (resid 84 and name HD1#) 2.511 0.673 2.253 peak 1106 weight 1.00000E+00 volume 7.04496E+05 ppm1 3.651 ppm2 0.742
ASSI { 1107} (resid 84 and name HG11) (resid 84 and name HB) 2.927 0.798 1.878 peak 1107 weight 1.00000E+00 volume 2.19581E+04 ppm1 1.756 ppm2 1.620
OR { 1107} (resid 84 and name HB) (resid 36 and name HB2)
ASSI { 1108} (resid 84 and name HG12) (resid 84 and name HB) 2.708 0.732 1.812 peak 1108 weight 1.00000E+00 volume 3.13745E+04 ppm1 1.753 ppm2 0.925
ASSI { 1114} (resid 84 and name HG12) (resid 84 and name HG11) 2.059 0.259 2.618 peak 1114 weight 1.00000E+00 volume 1.70860E+05 ppm1 1.589 ppm2 0.928
ASSI { 1118} (resid 84 and name HD1#) (resid 84 and name HG12) 2.120 0.32 3.136 peak 1118 weight 1.00000E+00 volume 1.94882E+06 ppm1 0.757 ppm2 0.946
ASSI { 1115} (resid 84 and name HD1#) (resid 84 and name HG11) 2.085 0.285 3.125 peak 1115 weight 1.00000E+00 volume 1.20709E+05 ppm1 1.595 ppm2 0.759
ASSI { 1109} (resid 84 and name HD1#) (resid 84 and name HB) 2.124 0.324 2.137 peak 1109 weight 1.00000E+00 volume 1.30373E+05 ppm1 1.756 ppm2 0.754
ASSI { 1113} (resid 84 and name HG11) (resid 85 and name HE1) 2.427 0.627 2.728 peak 1113 weight 1.00000E+00 volume 2.95938E+04 ppm1 1.591 ppm2 2.854
ASSI { 5} (resid 84 and name HG12) (resid 86 and name HA1) 2.966 0.81 1.89 peak 5 weight 1.00000E+00 volume 2.59688E+05 ppm1 4.230 ppm2 0.932
OR { 5} (resid 58 and name HG2#) (resid 86 and name HA1)
ASSI { 1124} (resid 84 and name HD1#) (resid 86 and name HA2) 3.118 0.856 2.436 peak 1124 weight 1.00000E+00 volume 2.40069E+04 ppm1 0.750 ppm2 3.389
ASSI { 1592} (resid 85 and name HB2) (resid 34 and name HA) 2.576 0.693 1.773 peak 1592 weight 1.00000E+00 volume 6.04664E+05 ppm1 4.532 ppm2 1.700
ASSI { 1655} (resid 85 and name HA) (resid 85 and name HG2) 2.874 0.782 1.862 peak 1655 weight 1.00000E+00 volume 3.13549E+05 ppm1 5.215 ppm2 1.459
ASSI { 1656} (resid 85 and name HA) (resid 85 and name HB2) 2.714 0.734 1.814 peak 1656 weight 1.00000E+00 volume 3.65514E+05 ppm1 5.215 ppm2 1.762
ASSI { 1657} (resid 85 and name HA) (resid 85 and name HB1) 2.695 0.728 1.808 peak 1657 weight 1.00000E+00 volume 4.61517E+05 ppm1 5.211 ppm2 1.935
ASSI { 1662} (resid 85 and name HB2) (resid 85 and name HG2) 4.418 1.245 2.582 peak 1662 weight 1.00000E+00 volume 2.76228E+04 ppm1 1.741 ppm2 1.447
ASSI { 1663} (resid 85 and name HB1) (resid 85 and name HG2) 3.189 0.877 2.957 peak 1663 weight 1.00000E+00 volume 1.76534E+04 ppm1 1.891 ppm2 1.450
ASSI { 7} (resid 85 and name HB2) (resid 86 and name HA2) 3.152 0.866 1.946 peak 7 weight 1.00000E+00 volume 1.33819E+04 ppm1 3.404 ppm2 1.712
ASSI { 6} (resid 86 and name HA1) (resid 84 and name HG2#) 3.045 0.834 2.414 peak 6 weight 1.00000E+00 volume 2.21628E+05 ppm1 4.230 ppm2 0.713
ASSI { 10} (resid 86 and name HA2) (resid 84 and name HG2#) 2.863 0.779 2.359 peak 10 weight 1.00000E+00 volume 3.02505E+04 ppm1 3.406 ppm2 0.712
ASSI { 1} (resid 86 and name HA2) (resid 86 and name HA1) 2.132 0.332 0.640 peak 1 weight 1.00000E+00 volume 1.62603E+06 ppm1 3.409 ppm2 4.273
!increased bounds on 11 and 12 2A!
ASSI { 11} (resid 87 and name HA) (resid 86 and name HA1) 2.765 0.749 2.829 peak 11 weight 1.00000E+00 volume 5.42778E+04 ppm1 4.229 ppm2 5.147
ASSI { 12} (resid 87 and name HA) (resid 86 and name HA2) 2.560 0.688 2.768 peak 12 weight 1.00000E+00 volume 5.99497E+04 ppm1 3.405 ppm2 5.158
ASSI { 1547} (resid 87 and name HA) (resid 87 and name HB1) 2.635 0.71 1.79 peak 1547 weight 1.00000E+00 volume 5.28233E+05 ppm1 5.120 ppm2 2.278
ASSI { 1548} (resid 87 and name HA) (resid 87 and name HG2) 2.745 0.743 1.823 peak 1548 weight 1.00000E+00 volume 3.56841E+04 ppm1 5.119 ppm2 1.751
ASSI { 1552} (resid 87 and name HA) (resid 87 and name HB2) 3.106 0.852 1.932 peak 1552 weight 1.00000E+00 volume 9.51795E+03 ppm1 1.710 ppm2 5.163
ASSI { 1556} (resid 87 and name HB2) (resid 87 and name HD1) 3.382 0.935 3.015 peak 1556 weight 1.00000E+00 volume 3.95366E+03 ppm1 1.713 ppm2 3.573
ASSI { 1559} (resid 87 and name HB2) (resid 87 and name HB1) 2.296 0.496 2.689 peak 1559 weight 1.00000E+00 volume 1.20681E+06 ppm1 1.709 ppm2 2.280
ASSI { 1560} (resid 87 and name HB1) (resid 87 and name HG2) 2.286 0.486 2.686 peak 1560 weight 1.00000E+00 volume 1.23722E+06 ppm1 2.245 ppm2 1.754
ASSI { 1564} (resid 87 and name HD2) (resid 87 and name HD1) 1.856 0.056 2.557 peak 1564 weight 1.00000E+00 volume 1.64051E+05 ppm1 3.506 ppm2 3.623
ASSI { 1557} (resid 87 and name HB1) (resid 87 and name HD1) 3.482 0.964 3.044 peak 1557 weight 1.00000E+00 volume 4.17821E+03 ppm1 2.243 ppm2 3.573
ASSI { 1567} (resid 87 and name HB1) (resid 87 and name HD2) 3.483 0.965 3.045 peak 1567 weight 1.00000E+00 volume 9.89755E+04 ppm1 3.507 ppm2 2.277
ASSI { 1562} (resid 87 and name HG2) (resid 87 and name HD1) 2.493 0.668 2.748 peak 1562 weight 1.00000E+00 volume 7.35775E+05 ppm1 1.790 ppm2 3.573
ASSI { 1569} (resid 87 and name HG2) (resid 87 and name HD2) 2.533 0.68 2.76 peak 1569 weight 1.00000E+00 volume 6.69252E+05 ppm1 3.511 ppm2 1.814
ASSI { 1640} (resid 88 and name HA) (resid 8 and name HG2) 2.750 0.745 2.3 peak 1640 weight 1.00000E+00 volume 3.01735E+04 ppm1 4.442 ppm2 2.277
OR { 1640} (resid 88 and name HA) (resid 87 and name HB1)
ASSI { 1654} (resid 88 and name HB2) (resid 8 and name HG2) 3.813 1.064 3.144 peak 1654 weight 1.00000E+00 volume 4.21767E+03 ppm1 3.115 ppm2 2.285
OR { 1654} (resid 88 and name HB2) (resid 87 and name HB1)
ASSI { 1555} (resid 88 and name HA) (resid 87 and name HB2) 2.855 0.777 1.857 peak 1555 weight 1.00000E+00 volume 1.88382E+04 ppm1 1.714 ppm2 4.454
ASSI { 1558} (resid 88 and name HB1) (resid 87 and name HB2) 3.259 0.898 2.978 peak 1558 weight 1.00000E+00 volume 1.47413E+05 ppm1 1.716 ppm2 3.036
!increased bound 2A!
ASSI { 1544} (resid 88 and name HA) (resid 87 and name HA) 2.378 0.578 2.713 peak 1544 weight 1.00000E+00 volume 8.59058E+04 ppm1 5.118 ppm2 4.472
ASSI { 1641} (resid 88 and name HA) (resid 87 and name HG2) 2.498 0.669 1.749 peak 1641 weight 1.00000E+00 volume 7.26658E+05 ppm1 4.440 ppm2 1.745
ASSI { 1650} (resid 88 and name HB1) (resid 87 and name HG2) 3.502 0.971 3.051 peak 1650 weight 1.00000E+00 volume 4.43765E+03 ppm1 3.006 ppm2 1.750
ASSI { 1651} (resid 88 and name HB2) (resid 87 and name HG2) 3.479 0.964 3.044 peak 1651 weight 1.00000E+00 volume 9.97069E+04 ppm1 3.123 ppm2 1.743
ASSI { 1653} (resid 88 and name HB1) (resid 87 and name HB1) 3.770 1.051 2.131 peak 1653 weight 1.00000E+00 volume 6.15794E+04 ppm1 3.008 ppm2 2.282
OR { 1653} (resid 88 and name HB1) (resid 8 and name HG2)
ASSI { 1634} (resid 88 and name HA) (resid 88 and name HB1) 2.672 0.721 1.801 peak 1634 weight 1.00000E+00 volume 1.64177E+05 ppm1 3.003 ppm2 4.451
ASSI { 1645} (resid 88 and name HD#) (resid 88 and name HA) 3.005 0.821 3.301 peak 1645 weight 1.00000E+00 volume 2.40076E+05 ppm1 4.438 ppm2 7.104
ASSI { 1646} (resid 88 and name HD#) (resid 88 and name HB2) 2.901 0.79 4.27 peak 1646 weight 1.00000E+00 volume 2.96680E+05 ppm1 3.111 ppm2 7.104
ASSI { 1647} (resid 88 and name HD#) (resid 88 and name HB1) 2.951 0.805 4.285 peak 1647 weight 1.00000E+00 volume 2.67454E+05 ppm1 3.002 ppm2 7.110
ASSI { 1648} (resid 88 and name HB2) (resid 88 and name HB1) 2.269 0.469 2.681 peak 1648 weight 1.00000E+00 volume 9.95075E+05 ppm1 3.119 ppm2 3.003
ASSI { 1635} (resid 88 and name HA) (resid 88 and name HB2) 2.876 0.783 1.863 peak 1635 weight 1.00000E+00 volume 1.70216E+05 ppm1 3.116 ppm2 4.451
ASSI { 1054} (resid 89 and name HA) (resid 58 and name HA) 2.665 0.72 0.800 peak 1054 weight 1.00000E+00 volume 8.53701E+04 ppm1 5.002 ppm2 4.744
!(resid 89 and name HG12)
ASSI { 4} (resid 85 and name HG2) (resid 86 and name HA1) 3.061 0.838 1.918 peak 4 weight 1.00000E+00 volume 2.14619E+05 ppm1 4.230 ppm2 1.521
!(resid 89 and name HG12)
ASSI { 8} (resid 85 and name HG2) (resid 86 and name HA2) 2.976 0.813 1.893 peak 8 weight 1.00000E+00 volume 3.00422E+04 ppm1 3.407 ppm2 1.525
ASSI { 1628} (resid 89 and name HD1#) (resid 86 and name HA1) 2.893 0.788 2.368 peak 1628 weight 1.00000E+00 volume 3.81603E+04 ppm1 0.688 ppm2 4.279
ASSI { 2063} (resid 89 and name HD1#) (resid 86 and name HA2) 2.667 0.72 2.3 peak 2063 weight 1.00000E+00 volume 4.90550E+05 ppm1 0.690 ppm2 3.432
ASSI { 1570} (resid 89 and name HG11) (resid 87 and name HD1) 3.451 0.955 3.035 peak 1570 weight 1.00000E+00 volume 1.04570E+05 ppm1 3.568 ppm2 0.889
ASSI { 1055} (resid 89 and name HA) (resid 89 and name HB) 2.619 0.706 0.786 peak 1055 weight 1.00000E+00 volume 1.28009E+04 ppm1 1.496 ppm2 5.024
ASSI { 1058} (resid 89 and name HG2#) (resid 89 and name HB) 2.315 0.515 2.195 peak 1058 weight 1.00000E+00 volume 1.14782E+06 ppm1 1.491 ppm2 0.768
ASSI { 1059} (resid 89 and name HG11) (resid 89 and name HA) 2.359 0.559 1.708 peak 1059 weight 1.00000E+00 volume 1.02542E+06 ppm1 5.000 ppm2 0.847
ASSI { 1062} (resid 89 and name HG12) (resid 89 and name HG11) 2.138 0.338 2.642 peak 1062 weight 1.00000E+00 volume 1.84786E+06 ppm1 1.516 ppm2 0.866
ASSI { 1063} (resid 89 and name HG12) (resid 89 and name HA) 3.089 0.847 1.927 peak 1063 weight 1.00000E+00 volume 2.03544E+05 ppm1 1.513 ppm2 5.027
ASSI { 1057} (resid 89 and name HG2#) (resid 89 and name HA) 2.355 0.555 2.206 peak 1057 weight 1.00000E+00 volume 1.01623E+06 ppm1 5.003 ppm2 0.772
ASSI { 1070} (resid 89 and name HG2#) (resid 89 and name HG12) 2.046 0.246 3.114 peak 1070 weight 1.00000E+00 volume 3.14307E+05 ppm1 0.760 ppm2 1.523
OR { 1070} (resid 89 and name HG2#) (resid 89 and name HB)
ASSI { 1624} (resid 89 and name HG2#) (resid 89 and name HG12) 2.423 0.623 3.227 peak 1624 weight 1.00000E+00 volume 8.73239E+05 ppm1 1.513 ppm2 0.708
ASSI { 2061} (resid 89 and name HD1#) (resid 89 and name HA) 2.968 0.81 2.39 peak 2061 weight 1.00000E+00 volume 2.58626E+05 ppm1 0.690 ppm2 5.020
ASSI { 2066} (resid 89 and name HG12) (resid 89 and name HD1#) 2.079 0.279 3.124 peak 2066 weight 1.00000E+00 volume 2.18956E+06 ppm1 0.693 ppm2 1.523
ASSI { 2067} (resid 89 and name HG11) (resid 89 and name HD1#) 2.464 0.659 3.239 peak 2067 weight 1.00000E+00 volume 7.90246E+05 ppm1 0.689 ppm2 0.871
ASSI { 1965} (resid 90 and name HB2) (resid 13 and name HD1#) 2.661 0.718 3.298 peak 1965 weight 1.00000E+00 volume 4.97914E+05 ppm1 0.668 ppm2 2.036
OR { 1965} (resid 13 and name HD1#) (resid 13 and name HB)
ASSI { 1067} (resid 90 and name HA) (resid 89 and name HG2#) 2.796 0.759 2.339 peak 1067 weight 1.00000E+00 volume 4.00999E+04 ppm1 0.760 ppm2 4.678
OR { 1067} (resid 89 and name HG2#) (resid 59 and name HA)
ASSI { 1069} (resid 90 and name HB2) (resid 89 and name HG2#) 2.706 0.732 3.312 peak 1069 weight 1.00000E+00 volume 4.31058E+04 ppm1 0.759 ppm2 2.042
ASSI { 282} (resid 90 and name HB1) (resid 90 and name HA) 2.636 0.711 1.791 peak 282 weight 1.00000E+00 volume 2.37274E+05 ppm1 1.875 ppm2 4.651
ASSI { 281} (resid 90 and name HB2) (resid 90 and name HA) 2.424 0.624 1.727 peak 281 weight 1.00000E+00 volume 2.15290E+04 ppm1 1.998 ppm2 4.658
ASSI { 287} (resid 90 and name HB2) (resid 90 and name HB1) 1.840 0.04 2.552 peak 287 weight 1.00000E+00 volume 3.46948E+06 ppm1 1.994 ppm2 1.885
ASSI { 294} (resid 90 and name HG2) (resid 90 and name HB2) 2.093 0.293 2.628 peak 294 weight 1.00000E+00 volume 2.10367E+06 ppm1 1.995 ppm2 2.145
ASSI { 295} (resid 90 and name HG2) (resid 90 and name HB1) 2.223 0.423 2.667 peak 295 weight 1.00000E+00 volume 8.78842E+04 ppm1 1.881 ppm2 2.141
ASSI { 286} (resid 90 and name HG2) (resid 90 and name HA) 2.516 0.675 1.755 peak 286 weight 1.00000E+00 volume 6.96561E+05 ppm1 4.635 ppm2 2.156
ASSI { 297} (resid 90 and name HG1) (resid 90 and name HA) 3.234 0.89 1.97 peak 297 weight 1.00000E+00 volume 1.54392E+05 ppm1 2.086 ppm2 4.666
ASSI { 1018} (resid 91 and name HA) (resid 54 and name HZ3) 3.135 0.861 0.941 peak 1018 weight 1.00000E+00 volume 1.01857E+04 ppm1 5.561 ppm2 7.072
OR { 1018} (resid 57 and name HD#) (resid 91 and name HA)
ASSI { 1053} (resid 91 and name HD1#) (resid 54 and name HD1) 3.350 0.925 1.005 peak 1053 weight 1.00000E+00 volume 1.25089E+05 ppm1 0.850 ppm2 6.694
OR { 1053} (resid 66 and name HE#) (resid 91 and name HD1#)
OR { 1053} (resid 91 and name HD1#) (resid 93 and name HE22)
ASSI { 1036} (resid 91 and name HG2#) (resid 90 and name HA) 3.533 0.98 2.56 peak 1036 weight 1.00000E+00 volume 1.46545E+04 ppm1 1.097 ppm2 4.671
ASSI { 1009} (resid 91 and name HA) (resid 91 and name HB) 2.713 0.734 0.814 peak 1009 weight 1.00000E+00 volume 7.86686E+03 ppm1 1.977 ppm2 5.593
ASSI { 1012} (resid 91 and name HA) (resid 91 and name HG11) 2.740 0.742 1.822 peak 1012 weight 1.00000E+00 volume 2.37311E+04 ppm1 5.565 ppm2 1.662
ASSI { 1013} (resid 91 and name HA) (resid 91 and name HG2#) 2.150 0.35 2.145 peak 1013 weight 1.00000E+00 volume 9.89959E+04 ppm1 5.562 ppm2 1.115
ASSI { 1019} (resid 91 and name HB) (resid 91 and name HG12) 2.644 0.713 1.793 peak 1019 weight 1.00000E+00 volume 4.56324E+04 ppm1 1.196 ppm2 1.985
ASSI { 1014} (resid 91 and name HB) (resid 91 and name HG11) 2.674 0.722 1.802 peak 1014 weight 1.00000E+00 volume 2.95260E+04 ppm1 1.978 ppm2 1.648
ASSI { 1021} (resid 91 and name HG12) (resid 91 and name HG11) 1.80 0.00 2.539 peak 1021 weight 1.00000E+00 volume 3.31748E+05 ppm1 1.185 ppm2 1.672
ASSI { 1025} (resid 91 and name HG12) (resid 91 and name HD1#) 2.114 0.314 3.134 peak 1025 weight 1.00000E+00 volume 1.01721E+06 ppm1 1.183 ppm2 0.822
ASSI { 1028} (resid 91 and name HA) (resid 91 and name HG12) 2.772 0.752 1.832 peak 1028 weight 1.00000E+00 volume 4.19693E+04 ppm1 1.183 ppm2 5.578
ASSI { 1017} (resid 91 and name HB) (resid 91 and name HG2#) 1.928 0.128 2.078 peak 1017 weight 1.00000E+00 volume 1.79222E+06 ppm1 1.974 ppm2 1.137
ASSI { 1041} (resid 91 and name HG11) (resid 91 and name HG2#) 2.595 0.698 3.278 peak 1041 weight 1.00000E+00 volume 1.25794E+05 ppm1 1.094 ppm2 1.632
ASSI { 1042} (resid 91 and name HG2#) (resid 91 and name HD1#) 1.898 0.098 3.569 peak 1042 weight 1.00000E+00 volume 3.78187E+06 ppm1 1.095 ppm2 0.863
ASSI { 1024} (resid 91 and name HG11) (resid 91 and name HD1#) 2.065 0.265 3.119 peak 1024 weight 1.00000E+00 volume 2.27892E+06 ppm1 1.613 ppm2 0.816
ASSI { 1016} (resid 91 and name HB) (resid 91 and name HD1#) 2.224 0.424 2.167 peak 1016 weight 1.00000E+00 volume 7.04732E+04 ppm1 1.974 ppm2 0.868
ASSI { 1015} (resid 91 and name HA) (resid 91 and name HD1#) 2.721 0.736 2.316 peak 1015 weight 1.00000E+00 volume 2.95172E+04 ppm1 5.560 ppm2 0.849
ASSI { 1034} (resid 91 and name HG2#) (resid 92 and name HA) 3.048 0.835 2.415 peak 1034 weight 1.00000E+00 volume 2.20169E+05 ppm1 1.095 ppm2 5.027
ASSI { 1032} (resid 91 and name HG2#) (resid 93 and name HE21) 2.593 0.698 2.278 peak 1032 weight 1.00000E+00 volume 8.41279E+04 ppm1 1.094 ppm2 6.969
OR { 1032} (resid 54 and name HH2) (resid 91 and name HG2#)
!ASSI { 239} (resid 92 and name HD1) (resid 2 and name HA) 2.525 0.678 1.758 peak 239 weight 1.00000E+00 volume 6.81750E+05 ppm1 4.590 ppm2 1.286
ASSI { 998} (resid 92 and name HG1) (resid 92 and name HA) 2.562 0.689 1.769 peak 998 weight 1.00000E+00 volume 4.72628E+04 ppm1 4.995 ppm2 1.262
ASSI { 997} (resid 92 and name HA) (resid 92 and name HB1) 2.277 0.477 1.683 peak 997 weight 1.00000E+00 volume 1.37389E+05 ppm1 4.998 ppm2 1.695
ASSI { 1000} (resid 92 and name HA) (resid 92 and name HB2) 2.188 0.388 1.656 peak 1000 weight 1.00000E+00 volume 6.18922E+04 ppm1 1.831 ppm2 5.026
ASSI { 1003} (resid 92 and name HD1) (resid 92 and name HB2) 2.378 0.578 2.713 peak 1003 weight 1.00000E+00 volume 7.81755E+04 ppm1 1.826 ppm2 1.278
ASSI { 1006} (resid 92 and name HB2) (resid 92 and name HB1) 1.907 0.107 2.572 peak 1006 weight 1.00000E+00 volume 3.40354E+06 ppm1 1.690 ppm2 1.859
ASSI { 1594} (resid 92 and name HG2) (resid 92 and name HB1) 2.822 0.766 2.846 peak 1594 weight 1.00000E+00 volume 3.50157E+05 ppm1 1.136 ppm2 1.695
ASSI { 1595} (resid 92 and name HG1) (resid 92 and name HB1) 2.768 0.751 2.831 peak 1595 weight 1.00000E+00 volume 3.92430E+05 ppm1 1.238 ppm2 1.690
ASSI { 1596} (resid 92 and name HG1) (resid 92 and name HB2) 2.901 0.79 2.87 peak 1596 weight 1.00000E+00 volume 2.96704E+05 ppm1 1.236 ppm2 1.864
ASSI { 1597} (resid 92 and name HG2) (resid 92 and name HB2) 2.993 0.818 2.898 peak 1597 weight 1.00000E+00 volume 2.45741E+05 ppm1 1.139 ppm2 1.861
ASSI { 1598} (resid 92 and name HG1) (resid 92 and name HE2) 2.819 0.766 2.846 peak 1598 weight 1.00000E+00 volume 3.52263E+05 ppm1 1.235 ppm2 2.094
ASSI { 1599} (resid 92 and name HG2) (resid 92 and name HE2) 2.947 0.804 2.884 peak 1599 weight 1.00000E+00 volume 2.69860E+05 ppm1 1.137 ppm2 2.094
ASSI { 1602} (resid 92 and name HD1) (resid 92 and name HE1) 3.091 0.847 2.927 peak 1602 weight 1.00000E+00 volume 2.02611E+05 ppm1 1.293 ppm2 2.278
ASSI { 1604} (resid 92 and name HD1) (resid 92 and name HE2) 2.907 0.792 2.872 peak 1604 weight 1.00000E+00 volume 2.92617E+05 ppm1 1.293 ppm2 2.099
ASSI { 1606} (resid 92 and name HD2) (resid 92 and name HB2) 2.833 0.77 2.85 peak 1606 weight 1.00000E+00 volume 3.42108E+05 ppm1 1.239 ppm2 1.865
ASSI { 1607} (resid 92 and name HD2) (resid 92 and name HB1) 2.656 0.717 2.797 peak 1607 weight 1.00000E+00 volume 5.03063E+05 ppm1 1.244 ppm2 1.694
ASSI { 1004} (resid 92 and name HD1) (resid 92 and name HB1) 2.250 0.45 2.675 peak 1004 weight 1.00000E+00 volume 8.83295E+04 ppm1 1.691 ppm2 1.288
ASSI { 2135} (resid 92 and name HE2) (resid 92 and name HE1) 2.073 0.273 2.622 peak 2135 weight 1.00000E+00 volume 2.22632E+06 ppm1 2.255 ppm2 2.101
ASSI { 1603} (resid 92 and name HD2) (resid 92 and name HE2) 2.359 0.559 2.708 peak 1603 weight 1.00000E+00 volume 3.74617E+05 ppm1 1.238 ppm2 2.095
ASSI { 1601} (resid 92 and name HD2) (resid 92 and name HE1) 2.316 0.516 2.695 peak 1601 weight 1.00000E+00 volume 2.49770E+04 ppm1 1.238 ppm2 2.274
!increased bound
ASSI { 171} (resid 93 and name HE22) (resid 53 and name HA) 3.133 0.86 1.95 peak 171 weight 1.00000E+00 volume 1.86964E+05 ppm1 5.603 ppm2 6.628
ASSI { 182} (resid 93 and name HB1) (resid 53 and name HB1) 2.867 0.78 1.86 peak 182 weight 1.00000E+00 volume 3.29875E+04 ppm1 2.526 ppm2 0.954
OR { 182} (resid 94 and name HG2#) (resid 53 and name HB1)
ASSI { 372} (resid 93 and name HA) (resid 54 and name HA) 2.168 0.368 0.650 peak 372 weight 1.00000E+00 volume 1.42722E+06 ppm1 3.662 ppm2 4.662
ASSI { 380} (resid 93 and name HB2) (resid 93 and name HA) 2.415 0.615 1.724 peak 380 weight 1.00000E+00 volume 8.91342E+05 ppm1 3.666 ppm2 1.512
ASSI { 379} (resid 93 and name HB1) (resid 93 and name HA) 2.251 0.451 1.675 peak 379 weight 1.00000E+00 volume 1.35924E+06 ppm1 3.666 ppm2 0.981
ASSI { 384} (resid 93 and name HB1) (resid 93 and name HB2) 1.80 0.00 2.529 peak 384 weight 1.00000E+00 volume 3.36203E+05 ppm1 0.967 ppm2 1.515
ASSI { 389} (resid 93 and name HG2) (resid 93 and name HG1) 1.80 0.00 2.516 peak 389 weight 1.00000E+00 volume 9.00166E+05 ppm1 1.044 ppm2 0.983
ASSI { 391} (resid 93 and name HB2) (resid 93 and name HG1) 2.573 0.692 2.772 peak 391 weight 1.00000E+00 volume 6.09311E+05 ppm1 1.037 ppm2 1.517
ASSI { 392} (resid 93 and name HB2) (resid 93 and name HG2) 2.577 0.693 2.773 peak 392 weight 1.00000E+00 volume 6.37697E+04 ppm1 0.992 ppm2 1.513
ASSI { 381} (resid 93 and name HA) (resid 93 and name HG1) 2.257 0.457 1.677 peak 381 weight 1.00000E+00 volume 1.20814E+05 ppm1 3.667 ppm2 1.053
ASSI { 394} (resid 93 and name HA) (resid 93 and name HG2) 2.761 0.748 1.828 peak 394 weight 1.00000E+00 volume 3.98547E+05 ppm1 0.995 ppm2 3.684
ASSI { 395} (resid 93 and name HG1) (resid 93 and name HE21) 3.545 0.983 2.063 peak 395 weight 1.00000E+00 volume 8.90506E+04 ppm1 1.044 ppm2 6.988
ASSI { 397} (resid 93 and name HG2) (resid 93 and name HE21) 3.519 0.976 2.056 peak 397 weight 1.00000E+00 volume 9.30000E+04 ppm1 0.982 ppm2 6.985
ASSI { 176} (resid 94 and name HD1#) (resid 53 and name HA) 3.258 0.897 2.477 peak 176 weight 1.00000E+00 volume 1.11253E+05 ppm1 5.605 ppm2 0.697
ASSI { 181} (resid 94 and name HG12) (resid 53 and name HB1) 2.553 0.686 2.766 peak 181 weight 1.00000E+00 volume 6.38101E+05 ppm1 2.526 ppm2 1.157
ASSI { 183} (resid 94 and name HG11) (resid 53 and name HB1) 2.614 0.704 2.784 peak 183 weight 1.00000E+00 volume 5.73090E+04 ppm1 2.526 ppm2 0.675
OR { 183} (resid 94 and name HD1#) (resid 53 and name HB1)
ASSI { 184} (resid 94 and name HD1#) (resid 53 and name HB2) 2.590 0.697 3.277 peak 184 weight 1.00000E+00 volume 5.47450E+04 ppm1 2.058 ppm2 0.704
ASSI { 185} (resid 94 and name HG2#) (resid 53 and name HB2) 2.717 0.735 3.315 peak 185 weight 1.00000E+00 volume 4.39282E+05 ppm1 2.060 ppm2 0.959
OR { 185} (resid 93 and name HB1) (resid 53 and name HB2)
ASSI { 186} (resid 94 and name HG12) (resid 53 and name HB2) 2.718 0.736 2.816 peak 186 weight 1.00000E+00 volume 4.37772E+05 ppm1 2.058 ppm2 1.143
ASSI { 956} (resid 94 and name HA) (resid 53 and name HD22) 3.449 0.955 1.035 peak 956 weight 1.00000E+00 volume 8.33080E+03 ppm1 4.202 ppm2 7.240
ASSI { 973} (resid 94 and name HG2#) (resid 53 and name HD22) 1.962 0.162 2.088 peak 973 weight 1.00000E+00 volume 3.10108E+06 ppm1 0.916 ppm2 7.262
ASSI { 982} (resid 94 and name HD1#) (resid 53 and name HB1) 2.686 0.726 3.306 peak 982 weight 1.00000E+00 volume 4.70219E+05 ppm1 0.687 ppm2 2.548
ASSI { 990} (resid 94 and name HD1#) (resid 53 and name HD22) 2.489 0.667 2.247 peak 990 weight 1.00000E+00 volume 7.42567E+05 ppm1 0.688 ppm2 7.264
ASSI { 994} (resid 94 and name HG11) (resid 53 and name HB2) 3.042 0.833 2.913 peak 994 weight 1.00000E+00 volume 2.17246E+04 ppm1 0.628 ppm2 2.072
ASSI { 995} (resid 94 and name HG11) (resid 53 and name HB1) 3.050 0.835 2.915 peak 995 weight 1.00000E+00 volume 2.19672E+05 ppm1 0.624 ppm2 2.559
ASSI { 988} (resid 94 and name HD1#) (resid 54 and name HA) 2.925 0.798 2.378 peak 988 weight 1.00000E+00 volume 2.82072E+05 ppm1 0.687 ppm2 4.658
ASSI { 1860} (resid 94 and name HG12) (resid 54 and name HA) 2.909 0.793 1.873 peak 1860 weight 1.00000E+00 volume 2.91521E+05 ppm1 4.636 ppm2 1.102
ASSI { 1862} (resid 94 and name HG11) (resid 54 and name HA) 2.956 0.807 1.887 peak 1862 weight 1.00000E+00 volume 2.64844E+05 ppm1 4.637 ppm2 0.661
ASSI { 38} (resid 94 and name HD1#) (resid 55 and name HA2) 2.485 0.665 2.245 peak 38 weight 1.00000E+00 volume 4.71063E+04 ppm1 3.209 ppm2 0.713
ASSI { 968} (resid 94 and name HG2#) (resid 55 and name HA2) 2.604 0.701 2.281 peak 968 weight 1.00000E+00 volume 8.20197E+04 ppm1 0.917 ppm2 3.235
ASSI { 972} (resid 94 and name HG2#) (resid 55 and name HA1) 2.802 0.761 2.341 peak 972 weight 1.00000E+00 volume 3.41872E+04 ppm1 0.919 ppm2 5.149
ASSI { 35} (resid 94 and name HD1#) (resid 55 and name HA1) 2.565 0.689 2.269 peak 35 weight 1.00000E+00 volume 2.97426E+04 ppm1 5.115 ppm2 0.699
ASSI { 986} (resid 94 and name HD1#) (resid 65 and name HB) 2.659 0.718 2.298 peak 986 weight 1.00000E+00 volume 5.00194E+05 ppm1 0.688 ppm2 3.736
ASSI { 967} (resid 94 and name HG2#) (resid 92 and name HE1) 3.191 0.877 3.457 peak 967 weight 1.00000E+00 volume 6.35535E+04 ppm1 0.917 ppm2 2.283
ASSI { 377} (resid 94 and name HG11) (resid 93 and name HA) 3.380 0.934 2.014 peak 377 weight 1.00000E+00 volume 1.18480E+05 ppm1 3.666 ppm2 0.648
ASSI { 951} (resid 94 and name HA) (resid 93 and name HB2) 3.500 0.97 2.05 peak 951 weight 1.00000E+00 volume 9.60632E+04 ppm1 4.203 ppm2 1.475
ASSI { 969} (resid 94 and name HG2#) (resid 93 and name HA) 3.065 0.839 2.419 peak 969 weight 1.00000E+00 volume 3.95511E+04 ppm1 0.920 ppm2 3.694
ASSI { 979} (resid 94 and name HD1#) (resid 93 and name HB2) 2.318 0.518 3.195 peak 979 weight 1.00000E+00 volume 1.62127E+05 ppm1 0.690 ppm2 1.464
ASSI { 980} (resid 94 and name HD1#) (resid 93 and name HB1) 2.096 0.296 3.129 peak 980 weight 1.00000E+00 volume 4.17309E+05 ppm1 0.689 ppm2 0.979
ASSI { 947} (resid 94 and name HA) (resid 94 and name HG12) 2.769 0.751 1.831 peak 947 weight 1.00000E+00 volume 3.83719E+04 ppm1 4.201 ppm2 1.144
ASSI { 948} (resid 94 and name HA) (resid 94 and name HB) 2.119 0.319 0.636 peak 948 weight 1.00000E+00 volume 2.33424E+05 ppm1 4.203 ppm2 1.980
ASSI { 946} (resid 94 and name HG12) (resid 94 and name HB) 2.352 0.552 1.706 peak 946 weight 1.00000E+00 volume 6.37051E+04 ppm1 1.952 ppm2 1.136
ASSI { 961} (resid 94 and name HG2#) (resid 94 and name HG12) 2.668 0.72 3.3 peak 961 weight 1.00000E+00 volume 4.89535E+05 ppm1 1.126 ppm2 0.936
ASSI { 965} (resid 94 and name HG2#) (resid 94 and name HD1#) 2.064 0.264 3.619 peak 965 weight 1.00000E+00 volume 8.35297E+04 ppm1 0.915 ppm2 0.663
ASSI { 945} (resid 94 and name HG2#) (resid 94 and name HB) 1.935 0.135 2.08 peak 945 weight 1.00000E+00 volume 1.56432E+05 ppm1 1.943 ppm2 0.928
ASSI { 944} (resid 94 and name HG2#) (resid 94 and name HA) 2.078 0.278 2.123 peak 944 weight 1.00000E+00 volume 2.17355E+06 ppm1 4.198 ppm2 0.934
ASSI { 962} (resid 94 and name HD1#) (resid 94 and name HG12) 1.845 0.045 3.053 peak 962 weight 1.00000E+00 volume 4.47994E+06 ppm1 1.129 ppm2 0.662
ASSI { 943} (resid 94 and name HD1#) (resid 94 and name HB) 2.169 0.369 2.151 peak 943 weight 1.00000E+00 volume 1.06731E+06 ppm1 1.942 ppm2 0.695
ASSI { 942} (resid 94 and name HD1#) (resid 94 and name HA) 2.666 0.72 2.3 peak 942 weight 1.00000E+00 volume 5.61418E+04 ppm1 4.201 ppm2 0.690
ASSI { 992} (resid 94 and name HG12) (resid 94 and name HG11) 2.026 0.226 2.608 peak 992 weight 1.00000E+00 volume 2.55749E+06 ppm1 0.628 ppm2 1.148
ASSI { 993} (resid 94 and name HG11) (resid 94 and name HB) 2.801 0.76 1.84 peak 993 weight 1.00000E+00 volume 3.66021E+05 ppm1 0.630 ppm2 1.973
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