NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
637201 |
6d5z   |
19461 | cing | 1-original | 3 | XPLOR/CNS | distance | NOE | ambi |
# Restraints file 3: dcis_aria_ILB2.tbl
!!!!!!!!!!!!!
!!AROMATICS!!
!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!Aromatic to Aromatic added from 150ms NOESY!!
ASSI { 268} (resid 54 and name HD1) (resid 52 and name HB2) 4.144 1.498 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 1.454 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 1.539 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 1.572 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 0.646 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 0.585 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 { 230} (resid 66 and name HZ) (resid 54 and name HZ2) 5.000 0.84 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 0.571 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 0.461 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 0.444 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 0.56 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 0.51 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 0.562 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 0.439 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 0.28 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 0.438 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 0.429 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 0.299 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 0.504 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 0.442 3.701 peak 78 weight 1.00000E+00 volume 2.69749E+06 ppm1 7.218 ppm2 2.852
!increased bound 2A
ASSI { 108} (resid 54 and name HH2) (resid 16 and name HG1#) 2.950 0.43 3.295 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 0.311 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 0.319 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 0.233 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 0.492 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 0.342 2.751 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 0.459 0.309 peak 119 weight 1.00000E+00 volume 5.12326E+05 ppm1 7.123 ppm2 5.004
!violated a lot, but present in the trans form, no chem shift changes
ASSI { 102} (resid 54 and name HE3) (resid 93 and name HB1) 3.468 0.534 2.347 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 0.512 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 0.428 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 0.409 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 0.552 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 0.46 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 0.457 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 0.265 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 0.367 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 0.354 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 0.064 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 0.345 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 0.503 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 0.422 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 0.495 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 0.494 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 0.585 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 0.374 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 0.439 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 0.345 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 0.435 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 0.43 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 0.494 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 0.35 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 0.528 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 0.34 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 0.397 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 0.277 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 0.546 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 0.478 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 0.434 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 0.498 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 0.527 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 0.396 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 0.465 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 0.344 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 0.524 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 0.307 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 0.383 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 0.381 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 0.404 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 0.499 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 0.535 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 0.5 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 0.373 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 0.445 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 0.476 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 0.547 3.673 peak 17 weight 1.00000E+00 volume 6.26962E+05 ppm1 6.683 ppm2 0.945
ASSI { 28} (resid 72 and name HG1#) (resid 66 and name HD#) 2.875 0.415 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 0.35 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 0.468 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 0.443 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 0.49 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 0.493 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 0.491 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 { 117} (resid 92 and name HD2) (resid 57 and name HZ) 3.413 0.523 1.341 peak 117 weight 1.00000E+00 volume 1.26405E+06 ppm1 7.278 ppm2 1.254
!!Y88 CIS from 150ms NOESY!!
ASSI { 1} (resid 58 and name HB) (resid 88 and name HD#) 2.596 0.619 4.66 peak 1 weight 1.00000E+00 volume 6.54133E+06 ppm1 7.066 ppm2 2.080
!ASSI { 2} (resid 58 and name HB) (resid 88 and name HE#) 2.951 0.885 4.695 peak 2 weight 1.00000E+00 volume 3.02955E+06 ppm1 6.803 ppm2 2.085
ASSI { 10} (resid 86 and name HA2) (resid 88 and name HD#) 2.867 0.7 4.687 peak 10 weight 1.00000E+00 volume 5.69886E+05 ppm1 7.065 ppm2 4.368
ASSI { 11} (resid 86 and name HA2) (resid 88 and name HE#) 2.950 0.725 4.695 peak 11 weight 1.00000E+00 volume 6.20739E+05 ppm1 6.804 ppm2 4.386
ASSI { 3} (resid 87 and name HB2) (resid 88 and name HE#) 2.826 0.688 3.683 peak 3 weight 1.00000E+00 volume 6.33571E+05 ppm1 6.802 ppm2 1.867
ASSI { 4} (resid 87 and name HB1) (resid 88 and name HE#) 2.854 0.696 3.685 peak 4 weight 1.00000E+00 volume 3.70564E+06 ppm1 6.800 ppm2 1.728
OR { 4} (resid 89 and name HB) (resid 88 and name HE#)
ASSI { 6} (resid 87 and name HB2) (resid 88 and name HD#) 2.455 0.475 3.646 peak 6 weight 1.00000E+00 volume 1.22340E+06 ppm1 7.064 ppm2 1.883
!resid 87 and name HD1
ASSI { 12} (resid 59 and name HB2) (resid 88 and name HD#) 2.303 0.323 3.63 peak 12 weight 1.00000E+00 volume 2.22013E+06 ppm1 7.064 ppm2 3.258
ASSI { 7} (resid 88 and name HB2) (resid 88 and name HD#) 2.012 0.042 3.601 peak 7 weight 1.00000E+00 volume 5.06747E+06 ppm1 7.062 ppm2 3.167
ASSI { 14} (resid 89 and name HB) (resid 88 and name HD#) 2.680 0.644 2.668 peak 14 weight 1.00000E+00 volume 6.89023E+05 ppm1 7.064 ppm2 1.736
OR { 14} (resid 87 and name HB1) (resid 88 and name HD#)
!!!!!!!!!!!!!
!!N15 NOES !!
!!!!!!!!!!!!!
ASSI { 790} (resid 4 and name HN) (resid 4 and name HA) 2.483 0.665 1.748 peak 790 weight 1.00000E+00 volume 2.14880E+06 ppm1 8.232 ppm2 4.136
ASSI { 792} (resid 4 and name HN) (resid 4 and name HB2) 2.158 0.358 1.216 peak 792 weight 1.00000E+00 volume 4.98345E+06 ppm1 8.233 ppm2 2.277
ASSI { 793} (resid 4 and name HN) (resid 4 and name HB1) 2.640 0.712 1.264 peak 793 weight 1.00000E+00 volume 1.48619E+06 ppm1 8.234 ppm2 1.921
ASSI { 789} (resid 4 and name HN) (resid 5 and name HA) 2.509 0.673 1.751 peak 789 weight 1.00000E+00 volume 2.01984E+06 ppm1 8.231 ppm2 4.291
ASSI { 794} (resid 4 and name HN) (resid 5 and name HB#) 4.542 1.283 1.954 peak 794 weight 1.00000E+00 volume -5.73321E+04 ppm1 8.231 ppm2 1.460
ASSI { 770} (resid 8 and name HN) (resid 8 and name HG2) 1.993 0.193 1.199 peak 770 weight 1.00000E+00 volume 8.02698E+06 ppm1 8.227 ppm2 2.375
ASSI { 773} (resid 8 and name HN) (resid 9 and name HE21) 3.196 0.879 0.320 peak 773 weight 1.00000E+00 volume -5.34479E+04 ppm1 8.224 ppm2 7.388
!inc bound 1A
ASSI { 771} (resid 8 and name HN) (resid 12 and name HB2) 2.095 0.295 2.209 peak 771 weight 1.00000E+00 volume 2.83430E+05 ppm1 8.225 ppm2 4.221
!ASSI { 1008} (resid 11 and name HB2) (resid 10 and name HN) 2.383 0.663 2.238 peak 1008 weight 1.00000E+00 volume 2.55536E+05 ppm1 8.323 ppm2 3.013
ASSI { 1010} (resid 11 and name HN) (resid 10 and name HA) 2.396 0.496 1.74 peak 1010 weight 1.00000E+00 volume 2.28858E+05 ppm1 8.320 ppm2 4.718
ASSI { 1011} (resid 11 and name HB1) (resid 11 and name HN) 2.802 0.76 1.28 peak 1011 weight 1.00000E+00 volume 2.01543E+05 ppm1 8.352 ppm2 2.757
ASSI { 1009} (resid 12 and name HB1) (resid 10 and name HN) 2.219 0.419 1.222 peak 1009 weight 1.00000E+00 volume 4.21890E+06 ppm1 8.320 ppm2 4.303
ASSI { 1004} (resid 12 and name HN) (resid 11 and name HB2) 2.681 0.724 1.268 peak 1004 weight 1.00000E+00 volume 4.16401E+05 ppm1 7.969 ppm2 3.009
ASSI { 1007} (resid 12 and name HN) (resid 11 and name HA) 2.707 0.732 1.771 peak 1007 weight 1.00000E+00 volume 2.07047E+05 ppm1 7.971 ppm2 4.662
ASSI { 1013} (resid 12 and name HB1) (resid 11 and name HN) 2.663 0.719 1.266 peak 1013 weight 1.00000E+00 volume 3.64245E+05 ppm1 8.347 ppm2 4.282
ASSI { 1005} (resid 12 and name HB2) (resid 12 and name HN) 2.350 0.55 1.235 peak 1005 weight 1.00000E+00 volume 9.43441E+05 ppm1 7.974 ppm2 4.193
ASSI { 1006} (resid 12 and name HN) (resid 12 and name HA) 2.558 0.687 1.756 peak 1006 weight 1.00000E+00 volume 1.79751E+06 ppm1 7.968 ppm2 4.485
ASSI { 1003} (resid 12 and name HB1) (resid 13 and name HN) 2.555 0.687 1.256 peak 1003 weight 1.00000E+00 volume 1.80975E+06 ppm1 8.000 ppm2 4.288
ASSI { 998} (resid 13 and name HN) (resid 13 and name HG2#) 2.815 0.765 1.782 peak 998 weight 1.00000E+00 volume 1.40014E+05 ppm1 8.000 ppm2 0.755
ASSI { 999} (resid 13 and name HG12) (resid 13 and name HN) 2.830 0.769 1.283 peak 999 weight 1.00000E+00 volume 1.39848E+05 ppm1 8.000 ppm2 1.191
ASSI { 1000} (resid 13 and name HG11) (resid 13 and name HN) 2.691 0.727 1.269 peak 1000 weight 1.00000E+00 volume 1.53135E+05 ppm1 8.000 ppm2 1.648
ASSI { 1001} (resid 13 and name HN) (resid 13 and name HB) 2.408 0.608 0.241 peak 1001 weight 1.00000E+00 volume 2.77410E+05 ppm1 8.000 ppm2 2.028
ASSI { 1002} (resid 13 and name HN) (resid 13 and name HA) 2.823 0.767 1.782 peak 1002 weight 1.00000E+00 volume 1.31768E+05 ppm1 8.002 ppm2 3.750
ASSI { 968} (resid 14 and name HN) (resid 13 and name HG12) 2.627 0.708 1.263 peak 968 weight 1.00000E+00 volume 1.53276E+06 ppm1 8.470 ppm2 1.194
ASSI { 752} (resid 14 and name HD21) (resid 14 and name HD22) 3.208 1.882 0.321 peak 752 weight 1.00000E+00 volume 4.62270E+05 ppm1 7.970 ppm2 7.422
ASSI { 755} (resid 14 and name HB2) (resid 14 and name HD22) 3.548 0.984 1.355 peak 755 weight 1.00000E+00 volume 8.64906E+03 ppm1 7.450 ppm2 2.816
OR { 755} (resid 18 and name HB1) (resid 14 and name HD22)
ASSI { 995} (resid 14 and name HB1) (resid 14 and name HN) 2.056 0.256 1.206 peak 995 weight 1.00000E+00 volume 4.08078E+05 ppm1 8.467 ppm2 3.018
ASSI { 993} (resid 14 and name HB1) (resid 15 and name HN) 3.288 0.907 1.329 peak 993 weight 1.00000E+00 volume 1.19659E+05 ppm1 8.323 ppm2 3.026
ASSI { 989} (resid 15 and name HN) (resid 14 and name HA) 2.969 0.811 1.797 peak 989 weight 1.00000E+00 volume 1.49921E+05 ppm1 8.317 ppm2 4.737
ASSI { 991} (resid 15 and name HB2) (resid 15 and name HN) 2.828 0.768 1.283 peak 991 weight 1.00000E+00 volume 1.48948E+05 ppm1 8.323 ppm2 4.484
ASSI { 992} (resid 15 and name HA) (resid 15 and name HN) 2.813 0.764 1.781 peak 992 weight 1.00000E+00 volume 1.67872E+05 ppm1 8.319 ppm2 4.235
!inc bound 1A
ASSI { 966} (resid 16 and name HB) (resid 14 and name HN) 2.634 0.71 2.263 peak 966 weight 1.00000E+00 volume 1.24950E+05 ppm1 8.469 ppm2 2.294
ASSI { 987} (resid 16 and name HN) (resid 15 and name HA) 2.635 0.711 1.764 peak 987 weight 1.00000E+00 volume 3.64297E+05 ppm1 7.913 ppm2 4.205
ASSI { 988} (resid 16 and name HN) (resid 15 and name HB2) 3.067 0.84 1.307 peak 988 weight 1.00000E+00 volume 1.25136E+05 ppm1 7.913 ppm2 4.494
ASSI { 983} (resid 16 and name HG2#) (resid 16 and name HN) 2.905 0.791 2.79 peak 983 weight 1.00000E+00 volume 1.66350E+05 ppm1 7.911 ppm2 0.911
ASSI { 984} (resid 16 and name HG1#) (resid 16 and name HN) 2.514 0.674 1.251 peak 984 weight 1.00000E+00 volume 3.40623E+05 ppm1 7.912 ppm2 1.219
ASSI { 985} (resid 16 and name HB) (resid 16 and name HN) 2.307 0.507 0.231 peak 985 weight 1.00000E+00 volume 4.52675E+05 ppm1 7.912 ppm2 2.324
ASSI { 986} (resid 16 and name HN) (resid 16 and name HA) 2.431 0.631 1.743 peak 986 weight 1.00000E+00 volume 2.43867E+06 ppm1 7.913 ppm2 3.843
ASSI { 733} (resid 17 and name HN) (resid 14 and name HB2) 2.954 0.806 2.295 peak 733 weight 1.00000E+00 volume 7.57501E+05 ppm1 8.263 ppm2 2.849
ASSI { 734} (resid 17 and name HN) (resid 16 and name HB) 3.502 0.971 0.350 peak 734 weight 1.00000E+00 volume 2.72999E+05 ppm1 8.262 ppm2 2.296
ASSI { 982} (resid 17 and name HN) (resid 16 and name HN) 2.613 0.704 1.761 peak 982 weight 1.00000E+00 volume 3.29730E+05 ppm1 8.264 ppm2 7.869
ASSI { 732} (resid 17 and name HN) (resid 19 and name HE2) 2.671 0.721 1.267 peak 732 weight 1.00000E+00 volume 2.66256E+05 ppm1 8.263 ppm2 3.107
OR { 732} (resid 17 and name HN) (resid 19 and name HE1)
ASSI { 731} (resid 18 and name HA) (resid 17 and name HN) 2.562 0.678 2.400 peak 731 weight 1.00000E+00 volume 1.78217E+06 ppm1 8.262 ppm2 4.562
ASSI { 979} (resid 18 and name HA) (resid 18 and name HN) 2.463 0.659 1.746 peak 979 weight 1.00000E+00 volume 3.05974E+05 ppm1 7.560 ppm2 4.594
ASSI { 981} (resid 18 and name HB2) (resid 18 and name HN) 2.140 0.34 1.214 peak 981 weight 1.00000E+00 volume 7.85298E+05 ppm1 7.560 ppm2 2.914
ASSI { 722} (resid 19 and name HN) (resid 18 and name HB2) 2.585 0.696 1.259 peak 722 weight 1.00000E+00 volume 1.68700E+06 ppm1 7.814 ppm2 2.844
ASSI { 980} (resid 19 and name HE2) (resid 18 and name HN) 2.842 0.773 1.284 peak 980 weight 1.00000E+00 volume 2.32326E+05 ppm1 7.562 ppm2 3.109
OR { 980} (resid 19 and name HE1) (resid 18 and name HN)
ASSI { 720} (resid 19 and name HN) (resid 19 and name HD2) 2.174 0.374 1.217 peak 720 weight 1.00000E+00 volume 4.77018E+06 ppm1 7.816 ppm2 1.946
ASSI { 721} (resid 19 and name HB2) (resid 19 and name HN) 2.041 0.241 1.204 peak 721 weight 1.00000E+00 volume 6.97361E+06 ppm1 7.814 ppm2 2.201
ASSI { 724} (resid 19 and name HN) (resid 19 and name HA) 2.582 0.695 1.758 peak 724 weight 1.00000E+00 volume 1.69943E+06 ppm1 7.815 ppm2 4.291
!ASSI { 713} (resid 20 and name HN) (resid 16 and name HG1#) 3.342 1.003 1.334 peak 713 weight 1.00000E+00 volume -3.61214E+05 ppm1 7.836 ppm2 1.185
ASSI { 708} (resid 20 and name HN) (resid 17 and name HA) 3.048 0.834 1.805 peak 708 weight 1.00000E+00 volume 6.28328E+05 ppm1 7.836 ppm2 4.530
ASSI { 710} (resid 20 and name HN) (resid 19 and name HB2) 2.721 0.736 1.272 peak 710 weight 1.00000E+00 volume 1.24041E+06 ppm1 7.837 ppm2 2.200
ASSI { 719} (resid 20 and name HB2) (resid 19 and name HN) 2.436 0.636 1.244 peak 719 weight 1.00000E+00 volume 2.40680E+06 ppm1 7.817 ppm2 1.774
ASSI { 709} (resid 20 and name HA) (resid 20 and name HN) 2.504 0.671 1.75 peak 709 weight 1.00000E+00 volume 2.04469E+06 ppm1 7.838 ppm2 4.288
ASSI { 711} (resid 20 and name HN) (resid 20 and name HB2) 2.180 0.38 1.218 peak 711 weight 1.00000E+00 volume 4.68655E+06 ppm1 7.835 ppm2 1.747
ASSI { 712} (resid 20 and name HN) (resid 20 and name HG) 2.330 0.53 0.233 peak 712 weight 1.00000E+00 volume 3.14415E+06 ppm1 7.835 ppm2 1.431
ASSI { 718} (resid 20 and name HN) (resid 20 and name HD1#) 3.265 0.9 3.627 peak 718 weight 1.00000E+00 volume 1.60749E+03 ppm1 7.841 ppm2 0.080
ASSI { 697} (resid 20 and name HA) (resid 21 and name HN) 2.740 0.742 1.774 peak 697 weight 1.00000E+00 volume 1.18889E+06 ppm1 7.326 ppm2 4.289
ASSI { 696} (resid 21 and name HN) (resid 18 and name HA) 3.127 0.858 1.813 peak 696 weight 1.00000E+00 volume 5.38857E+05 ppm1 7.324 ppm2 4.660
ASSI { 694} (resid 21 and name HN) (resid 20 and name HN) 2.355 0.555 1.736 peak 694 weight 1.00000E+00 volume -6.95985E+03 ppm1 7.326 ppm2 7.845
ASSI { 700} (resid 21 and name HN) (resid 20 and name HB2) 2.706 0.732 1.271 peak 700 weight 1.00000E+00 volume 1.28334E+06 ppm1 7.327 ppm2 1.746
ASSI { 707} (resid 21 and name HN) (resid 20 and name HN) 2.373 0.573 1.737 peak 707 weight 1.00000E+00 volume 2.81696E+06 ppm1 7.840 ppm2 7.356
ASSI { 859} (resid 21 and name HB1) (resid 20 and name HN) 4.119 1.156 1.412 peak 859 weight 1.00000E+00 volume 1.03123E+05 ppm1 7.842 ppm2 2.923
ASSI { 695} (resid 21 and name HA) (resid 21 and name HN) 2.524 0.677 1.752 peak 695 weight 1.00000E+00 volume -4.57004E+04 ppm1 7.326 ppm2 4.929
ASSI { 698} (resid 21 and name HB2) (resid 21 and name HN) 2.343 0.543 1.234 peak 698 weight 1.00000E+00 volume 3.04584E+06 ppm1 7.325 ppm2 3.216
ASSI { 699} (resid 21 and name HB1) (resid 21 and name HN) 2.313 0.513 1.231 peak 699 weight 1.00000E+00 volume -2.75404E+03 ppm1 7.325 ppm2 2.941
ASSI { 702} (resid 21 and name HD21) (resid 21 and name HD22) 1.845 0.045 0.185 peak 702 weight 1.00000E+00 volume 2.59006E+05 ppm1 6.880 ppm2 7.613
ASSI { 703} (resid 21 and name HD21) (resid 21 and name HD22) 1.850 0.00 0.173 peak 703 weight 1.00000E+00 volume 1.87301E+07 ppm1 7.605 ppm2 6.831
ASSI { 682} (resid 21 and name HA) (resid 22 and name HN) 2.148 0.348 1.715 peak 682 weight 1.00000E+00 volume 2.95358E+04 ppm1 8.171 ppm2 4.924
ASSI { 684} (resid 22 and name HN) (resid 20 and name HA) 3.458 0.957 1.846 peak 684 weight 1.00000E+00 volume 2.94731E+05 ppm1 8.171 ppm2 4.292
ASSI { 685} (resid 22 and name HN) (resid 21 and name HB2) 4.827 1.368 1.483 peak 685 weight 1.00000E+00 volume -3.98227E+04 ppm1 8.174 ppm2 3.196
ASSI { 701} (resid 22 and name HG2) (resid 21 and name HN) 2.938 0.801 1.294 peak 701 weight 1.00000E+00 volume 2.86779E+04 ppm1 7.325 ppm2 1.453
ASSI { 857} (resid 22 and name HN) (resid 21 and name HN) 3.041 0.832 1.804 peak 857 weight 1.00000E+00 volume -6.37058E+05 ppm1 7.325 ppm2 8.139
ASSI { 976} (resid 22 and name HN) (resid 21 and name HN) 3.039 0.832 1.804 peak 976 weight 1.00000E+00 volume 6.39166E+05 ppm1 8.174 ppm2 7.380
ASSI { 683} (resid 22 and name HA) (resid 22 and name HN) 2.686 0.726 1.769 peak 683 weight 1.00000E+00 volume 1.33952E+06 ppm1 8.171 ppm2 4.554
ASSI { 687} (resid 22 and name HN) (resid 22 and name HB2) 2.829 0.769 1.283 peak 687 weight 1.00000E+00 volume 9.81271E+05 ppm1 8.176 ppm2 2.185
ASSI { 688} (resid 22 and name HN) (resid 22 and name HB1) 2.271 0.471 1.227 peak 688 weight 1.00000E+00 volume 3.66695E+06 ppm1 8.175 ppm2 1.870
ASSI { 689} (resid 22 and name HN) (resid 22 and name HG2) 2.380 0.58 1.238 peak 689 weight 1.00000E+00 volume 1.22518E+05 ppm1 8.173 ppm2 1.479
ASSI { 671} (resid 23 and name HN) (resid 21 and name HA) 4.025 1.127 1.902 peak 671 weight 1.00000E+00 volume 1.18482E+05 ppm1 8.499 ppm2 4.930
ASSI { 672} (resid 23 and name HN) (resid 22 and name HA) 3.114 0.854 1.811 peak 672 weight 1.00000E+00 volume 7.35308E+03 ppm1 8.502 ppm2 4.618
ASSI { 677} (resid 23 and name HN) (resid 22 and name HN) 2.438 0.638 1.744 peak 677 weight 1.00000E+00 volume 2.39904E+06 ppm1 8.498 ppm2 8.148
ASSI { 693} (resid 23 and name HN) (resid 22 and name HN) 2.470 0.661 1.747 peak 693 weight 1.00000E+00 volume -3.79212E+03 ppm1 8.171 ppm2 8.529
ASSI { 975} (resid 23 and name HN) (resid 22 and name HB1) 3.547 0.984 1.355 peak 975 weight 1.00000E+00 volume 1.87321E+04 ppm1 8.504 ppm2 1.854
ASSI { 669} (resid 23 and name HA2) (resid 23 and name HN) 2.381 0.581 0.238 peak 669 weight 1.00000E+00 volume -5.97586E+04 ppm1 8.499 ppm2 4.020
ASSI { 670} (resid 23 and name HA1) (resid 23 and name HN) 2.337 0.537 0.234 peak 670 weight 1.00000E+00 volume -3.83320E+04 ppm1 8.499 ppm2 4.198
ASSI { 664} (resid 23 and name HA2) (resid 24 and name HN) 2.687 0.726 0.269 peak 664 weight 1.00000E+00 volume 1.33666E+06 ppm1 8.842 ppm2 4.030
!resid 24 and name HG2
ASSI { 690} (resid 26 and name HG2) (resid 22 and name HN) 2.917 0.795 1.292 peak 690 weight 1.00000E+00 volume 8.17258E+05 ppm1 8.173 ppm2 1.179
ASSI { 662} (resid 24 and name HN) (resid 23 and name HN) 2.422 0.622 1.742 peak 662 weight 1.00000E+00 volume 4.38355E+05 ppm1 8.843 ppm2 8.488
ASSI { 665} (resid 24 and name HN) (resid 24 and name HA) 2.449 0.649 1.745 peak 665 weight 1.00000E+00 volume 2.33181E+06 ppm1 8.842 ppm2 4.289
ASSI { 666} (resid 24 and name HB1) (resid 24 and name HN) 2.582 0.695 1.258 peak 666 weight 1.00000E+00 volume 3.49657E+05 ppm1 8.842 ppm2 1.821
ASSI { 659} (resid 25 and name HN) (resid 47 and name HA) 3.389 0.937 0.839 peak 659 weight 1.00000E+00 volume 3.32161E+05 ppm1 8.452 ppm2 4.024
!OR { 659} (resid 23 and name HA2) (resid 25 and name HN)
ASSI { 653} (resid 25 and name HN) (resid 24 and name HG2) 2.875 0.995 1.288 peak 653 weight 1.00000E+00 volume -7.66763E+03 ppm1 8.455 ppm2 1.198
OR { 653} (resid 25 and name HN) (resid 24 and name HG1)
ASSI { 654} (resid 25 and name HN) (resid 24 and name HD2) 4.310 1.213 1.431 peak 654 weight 1.00000E+00 volume 7.85665E+04 ppm1 8.452 ppm2 1.359
ASSI { 655} (resid 25 and name HN) (resid 24 and name HB2) 2.200 0.32 1.22 peak 655 weight 1.00000E+00 volume -5.43782E+04 ppm1 8.454 ppm2 1.652
ASSI { 656} (resid 25 and name HN) (resid 24 and name HB1) 2.289 0.389 1.229 peak 656 weight 1.00000E+00 volume 3.50165E+06 ppm1 8.456 ppm2 1.820
ASSI { 658} (resid 25 and name HA2) (resid 25 and name HN) 2.373 0.473 0.237 peak 658 weight 1.00000E+00 volume -3.68076E+04 ppm1 8.451 ppm2 3.434
ASSI { 660} (resid 25 and name HA1) (resid 25 and name HN) 2.503 0.571 0.250 peak 660 weight 1.00000E+00 volume 2.04519E+06 ppm1 8.454 ppm2 4.387
!resid 26 and name HG1
ASSI { 667} (resid 24 and name HG1) (resid 24 and name HN) 2.822 0.767 2.282 peak 667 weight 1.00000E+00 volume 9.96075E+05 ppm1 8.845 ppm2 1.284
ASSI { 641} (resid 26 and name HN) (resid 25 and name HA2) 2.424 0.524 0.242 peak 641 weight 1.00000E+00 volume 2.51000E+05 ppm1 8.237 ppm2 3.396
ASSI { 643} (resid 26 and name HN) (resid 25 and name HA1) 2.149 0.249 2.215 peak 643 weight 1.00000E+00 volume 7.07831E+05 ppm1 8.236 ppm2 4.378
ASSI { 635} (resid 26 and name HN) (resid 26 and name HG2) 2.244 0.444 1.224 peak 635 weight 1.00000E+00 volume 3.85003E+05 ppm1 8.238 ppm2 1.183
ASSI { 637} (resid 26 and name HN) (resid 26 and name HB2) 2.149 0.349 1.215 peak 637 weight 1.00000E+00 volume 2.99812E+05 ppm1 8.235 ppm2 1.742
ASSI { 639} (resid 26 and name HN) (resid 26 and name HE2) 2.975 0.813 1.298 peak 639 weight 1.00000E+00 volume -7.25638E+05 ppm1 8.234 ppm2 2.832
ASSI { 644} (resid 26 and name HN) (resid 26 and name HA) 2.658 0.717 1.766 peak 644 weight 1.00000E+00 volume 1.42850E+06 ppm1 8.236 ppm2 4.913
ASSI { 626} (resid 26 and name HN) (resid 27 and name HN) 3.627 1.008 1.863 peak 626 weight 1.00000E+00 volume 1.47903E+05 ppm1 8.659 ppm2 8.215
ASSI { 638} (resid 26 and name HN) (resid 42 and name HB2) 3.190 0.877 1.319 peak 638 weight 1.00000E+00 volume 4.77744E+05 ppm1 8.237 ppm2 3.025
ASSI { 647} (resid 26 and name HN) (resid 42 and name HD22) 3.371 0.931 0.337 peak 647 weight 1.00000E+00 volume 1.82578E+05 ppm1 8.233 ppm2 7.844
ASSI { 627} (resid 27 and name HN) (resid 26 and name HA) 2.225 0.425 1.723 peak 627 weight 1.00000E+00 volume 7.63480E+05 ppm1 8.662 ppm2 4.925
ASSI { 628} (resid 27 and name HB1) (resid 27 and name HN) 2.481 0.664 1.248 peak 628 weight 1.00000E+00 volume 3.35294E+05 ppm1 8.662 ppm2 1.756
ASSI { 629} (resid 27 and name HN) (resid 27 and name HD1#) 2.941 0.802 3.594 peak 629 weight 1.00000E+00 volume 1.15363E+05 ppm1 8.662 ppm2 1.181
OR { 629} (resid 39 and name HG1) (resid 27 and name HN)
ASSI { 630} (resid 27 and name HB2) (resid 27 and name HN) 2.713 0.734 1.271 peak 630 weight 1.00000E+00 volume 2.20291E+05 ppm1 8.664 ppm2 1.010
ASSI { 631} (resid 27 and name HG) (resid 27 and name HN) 4.399 1.24 0.440 peak 631 weight 1.00000E+00 volume 2.95202E+04 ppm1 8.664 ppm2 0.373
ASSI { 704} (resid 28 and name HA) (resid 21 and name HD22) 2.681 0.724 1.768 peak 704 weight 1.00000E+00 volume 1.35574E+06 ppm1 7.605 ppm2 4.749
ASSI { 705} (resid 28 and name HA) (resid 21 and name HD21) 2.377 0.497 1.738 peak 705 weight 1.00000E+00 volume 2.79236E+06 ppm1 6.874 ppm2 4.721
ASSI { 624} (resid 28 and name HN) (resid 27 and name HB2) 3.975 1.112 1.397 peak 624 weight 1.00000E+00 volume 6.93061E+04 ppm1 8.483 ppm2 0.926
ASSI { 625} (resid 28 and name HN) (resid 27 and name HG) 3.048 0.835 1.305 peak 625 weight 1.00000E+00 volume 8.45504E+04 ppm1 8.480 ppm2 0.373
ASSI { 618} (resid 28 and name HA) (resid 28 and name HN) 2.029 0.129 1.703 peak 618 weight 1.00000E+00 volume 1.04833E+06 ppm1 8.482 ppm2 4.670
OR { 618} (resid 28 and name HN) (resid 27 and name HA)
ASSI { 853} (resid 28 and name HN) (resid 28 and name HB2) 2.647 0.714 1.265 peak 853 weight 1.00000E+00 volume 1.46259E+06 ppm1 8.479 ppm2 3.646
ASSI { 854} (resid 28 and name HN) (resid 28 and name HB1) 2.714 0.734 1.271 peak 854 weight 1.00000E+00 volume 1.26104E+06 ppm1 8.481 ppm2 3.484
ASSI { 609} (resid 28 and name HA) (resid 29 and name HN) 2.918 0.795 1.792 peak 609 weight 1.00000E+00 volume 8.15810E+05 ppm1 9.887 ppm2 4.756
ASSI { 623} (resid 28 and name HN) (resid 29 and name HD2#) 2.532 0.652 2.653 peak 623 weight 1.00000E+00 volume 1.91248E+06 ppm1 8.483 ppm2 0.661
ASSI { 611} (resid 29 and name HN) (resid 17 and name HD21) 3.169 0.871 0.317 peak 611 weight 1.00000E+00 volume 1.07919E+05 ppm1 9.877 ppm2 7.452
ASSI { 612} (resid 29 and name HN) (resid 17 and name HD22) 2.771 0.751 0.277 peak 612 weight 1.00000E+00 volume 2.13847E+05 ppm1 9.886 ppm2 7.954
ASSI { 851} (resid 29 and name HN) (resid 28 and name HB2) 3.297 0.909 1.33 peak 851 weight 1.00000E+00 volume 3.92147E+05 ppm1 9.885 ppm2 3.561
ASSI { 603} (resid 29 and name HN) (resid 29 and name HG) 2.851 0.775 0.285 peak 603 weight 1.00000E+00 volume 9.37521E+05 ppm1 9.882 ppm2 1.557
OR { 603} (resid 37 and name HD1) (resid 29 and name HN)
ASSI { 606} (resid 29 and name HD1#) (resid 29 and name HN) 2.742 0.742 3.574 peak 606 weight 1.00000E+00 volume 2.27077E+05 ppm1 9.883 ppm2 0.748
ASSI { 607} (resid 29 and name HB1) (resid 29 and name HN) 2.812 0.764 1.281 peak 607 weight 1.00000E+00 volume 1.42627E+05 ppm1 9.883 ppm2 1.305
ASSI { 608} (resid 29 and name HB2) (resid 29 and name HN) 2.609 0.703 1.261 peak 608 weight 1.00000E+00 volume 1.59816E+06 ppm1 9.880 ppm2 1.824
ASSI { 610} (resid 29 and name HA) (resid 29 and name HN) 3.125 0.857 1.812 peak 610 weight 1.00000E+00 volume 5.40999E+05 ppm1 9.877 ppm2 5.297
ASSI { 591} (resid 29 and name HD1#) (resid 30 and name HN) 2.699 0.73 2.67 peak 591 weight 1.00000E+00 volume 4.63623E+05 ppm1 9.019 ppm2 0.734
ASSI { 595} (resid 29 and name HB2) (resid 30 and name HN) 3.075 0.843 1.308 peak 595 weight 1.00000E+00 volume 2.38836E+05 ppm1 9.021 ppm2 1.824
ASSI { 539} (resid 29 and name HD1#) (resid 37 and name HN) 4.323 1.217 2.832 peak 539 weight 1.00000E+00 volume 7.70972E+04 ppm1 9.253 ppm2 0.744
ASSI { 598} (resid 30 and name HN) (resid 29 and name HA) 2.036 0.136 1.704 peak 598 weight 1.00000E+00 volume 2.07624E+06 ppm1 9.024 ppm2 5.280
ASSI { 596} (resid 30 and name HB2) (resid 30 and name HN) 2.804 0.761 1.28 peak 596 weight 1.00000E+00 volume 2.31053E+05 ppm1 9.021 ppm2 3.765
ASSI { 597} (resid 30 and name HA) (resid 30 and name HN) 2.675 0.722 1.767 peak 597 weight 1.00000E+00 volume 3.54412E+05 ppm1 9.021 ppm2 4.473
ASSI { 584} (resid 31 and name HN) (resid 30 and name HA) 2.357 0.457 1.736 peak 584 weight 1.00000E+00 volume 2.93673E+06 ppm1 8.410 ppm2 4.506
ASSI { 586} (resid 31 and name HN) (resid 30 and name HB2) 2.468 0.56 1.247 peak 586 weight 1.00000E+00 volume 2.22721E+06 ppm1 8.410 ppm2 3.752
ASSI { 577} (resid 31 and name HA) (resid 32 and name HN) 2.622 0.706 1.762 peak 577 weight 1.00000E+00 volume 3.26009E+05 ppm1 9.124 ppm2 5.384
ASSI { 574} (resid 32 and name HN) (resid 32 and name HB2) 3.516 0.975 1.352 peak 574 weight 1.00000E+00 volume 7.30944E+04 ppm1 9.128 ppm2 2.570
ASSI { 575} (resid 32 and name HN) (resid 32 and name HB1) 3.148 0.864 1.315 peak 575 weight 1.00000E+00 volume 1.09561E+05 ppm1 9.128 ppm2 2.824
ASSI { 576} (resid 32 and name HA) (resid 32 and name HN) 3.221 0.886 1.822 peak 576 weight 1.00000E+00 volume 7.65443E+04 ppm1 9.126 ppm2 4.920
ASSI { 580} (resid 32 and name HD21) (resid 32 and name HD22) 1.800 0.00 0.172 peak 580 weight 1.00000E+00 volume 3.06609E+06 ppm1 6.921 ppm2 7.586
ASSI { 581} (resid 32 and name HD21) (resid 32 and name HD22) 1.800 0.00 0.172 peak 581 weight 1.00000E+00 volume 2.57271E+06 ppm1 7.613 ppm2 6.944
!ASSI { 552} (resid 32 and name HA) (resid 35 and name HN) 3.158 0.947 1.816 peak 552 weight 1.00000E+00 volume 5.07411E+05 ppm1 7.711 ppm2 4.944
ASSI { 958} (resid 33 and name HA2) (resid 33 and name HN) 3.552 0.985 0.355 peak 958 weight 1.00000E+00 volume 2.50909E+05 ppm1 8.873 ppm2 3.659
ASSI { 963} (resid 33 and name HA1) (resid 33 and name HN) 3.336 0.921 0.334 peak 963 weight 1.00000E+00 volume 2.71131E+04 ppm1 8.874 ppm2 4.024
ASSI { 564} (resid 33 and name HA1) (resid 34 and name HD21) 4.774 1.352 0.477 peak 564 weight 1.00000E+00 volume -5.42216E+02 ppm1 6.914 ppm2 3.920
ASSI { 565} (resid 33 and name HA1) (resid 34 and name HD22) 5.674 1.622 0.326 peak 565 weight 1.00000E+00 volume 8.52011E+03 ppm1 7.676 ppm2 3.920
!ASSI { 960} (resid 33 and name HN) (resid 34 and name HA) 2.785 0.835 1.778 peak 960 weight 1.00000E+00 volume 1.07978E+06 ppm1 8.875 ppm2 4.566
ASSI { 560} (resid 34 and name HD21) (resid 34 and name HD22) 2.074 0.274 0.207 peak 560 weight 1.00000E+00 volume 4.52777E+05 ppm1 6.917 ppm2 7.694
ASSI { 561} (resid 34 and name HD21) (resid 34 and name HD22) 2.489 0.667 0.249 peak 561 weight 1.00000E+00 volume 8.65676E+04 ppm1 7.678 ppm2 6.945
ASSI { 562} (resid 34 and name HD22) (resid 34 and name HB2) 3.547 0.984 1.355 peak 562 weight 1.00000E+00 volume 3.81507E+04 ppm1 7.676 ppm2 2.847
ASSI { 563} (resid 34 and name HD21) (resid 34 and name HB2) 3.432 0.95 1.343 peak 563 weight 1.00000E+00 volume 7.10300E+04 ppm1 6.918 ppm2 2.834
!31 and name HB2
ASSI { 550} (resid 35 and name HN) (resid 35 and name HG1) 2.659 0.718 2.266 peak 550 weight 1.00000E+00 volume 1.42608E+06 ppm1 7.708 ppm2 2.187
!ASSI { 585} (resid 35 and name HA) (resid 31 and name HN) 2.434 0.714 1.743 peak 585 weight 1.00000E+00 volume 8.01753E+04 ppm1 8.410 ppm2 4.666
!resid 35 and name HB1
!ASSI { 587} (resid 13 and name HB) (resid 31 and name HN) 2.880 0.864 1.288 peak 587 weight 1.00000E+00 volume 4.60090E+04 ppm1 8.403 ppm2 2.069
ASSI { 573} (resid 35 and name HB1) (resid 32 and name HN) 3.428 0.948 1.343 peak 573 weight 1.00000E+00 volume 4.59095E+04 ppm1 9.129 ppm2 2.106
ASSI { 549} (resid 35 and name HN) (resid 35 and name HB2) 2.597 0.699 1.26 peak 549 weight 1.00000E+00 volume 1.64305E+06 ppm1 7.709 ppm2 2.013
ASSI { 553} (resid 35 and name HN) (resid 35 and name HA) 3.127 0.858 1.813 peak 553 weight 1.00000E+00 volume -1.61649E+04 ppm1 7.710 ppm2 4.654
ASSI { 554} (resid 35 and name HE21) (resid 35 and name HE22) 1.800 0.00 0.172 peak 554 weight 1.00000E+00 volume 1.70004E+06 ppm1 7.612 ppm2 6.787
ASSI { 555} (resid 35 and name HE21) (resid 35 and name HE22) 1.816 0.016 0.182 peak 555 weight 1.00000E+00 volume 1.40326E+07 ppm1 6.780 ppm2 7.587
ASSI { 556} (resid 35 and name HA) (resid 35 and name HE22) 2.826 0.768 1.783 peak 556 weight 1.00000E+00 volume 9.87601E+05 ppm1 6.769 ppm2 4.665
ASSI { 557} (resid 35 and name HG2) (resid 35 and name HE22) 4.329 1.219 1.433 peak 557 weight 1.00000E+00 volume 7.64645E+04 ppm1 6.771 ppm2 2.282
ASSI { 558} (resid 35 and name HG2) (resid 35 and name HE21) 4.736 1.341 1.474 peak 558 weight 1.00000E+00 volume 2.85834E+04 ppm1 7.615 ppm2 2.282
!changed to 2# methyl
ASSI { 592} (resid 36 and name HD2#) (resid 30 and name HN) 2.772 0.752 2.677 peak 592 weight 1.00000E+00 volume 1.10957E+06 ppm1 9.019 ppm2 0.920
ASSI { 600} (resid 36 and name HA) (resid 30 and name HN) 4.111 1.153 1.911 peak 600 weight 1.00000E+00 volume 1.32051E+05 ppm1 9.020 ppm2 4.747
!ASSI { 588} (resid 36 and name HB2) (resid 31 and name HN) 2.684 0.805 1.268 peak 588 weight 1.00000E+00 volume 5.56311E+04 ppm1 8.405 ppm2 1.862
!ASSI { 546} (resid 36 and name HN) (resid 32 and name HA) 2.110 0.390 1.711 peak 546 weight 1.00000E+00 volume 5.71272E+06 ppm1 8.532 ppm2 4.942
!ASSI { 572} (resid 36 and name HB2) (resid 32 and name HN) 3.516 1.055 1.352 peak 572 weight 1.00000E+00 volume 3.11263E+04 ppm1 9.130 ppm2 1.829
ASSI { 545} (resid 36 and name HN) (resid 35 and name HG2) 2.823 0.767 1.500 peak 545 weight 1.00000E+00 volume 9.93881E+05 ppm1 8.538 ppm2 2.287
ASSI { 540} (resid 36 and name HN) (resid 36 and name HG) 2.581 0.694 2.758 peak 540 weight 1.00000E+00 volume 5.80883E+03 ppm1 8.536 ppm2 0.823
ASSI { 541} (resid 36 and name HD2#) (resid 36 and name HN) 2.514 0.674 2.651 peak 541 weight 1.00000E+00 volume 1.99528E+06 ppm1 8.536 ppm2 1.163
ASSI { 544} (resid 36 and name HN) (resid 36 and name HB2) 2.304 0.504 1.23 peak 544 weight 1.00000E+00 volume 3.36852E+06 ppm1 8.533 ppm2 1.836
!resid 37 and name HG2
ASSI { 593} (resid 29 and name HB1) (resid 30 and name HN) 2.634 0.71 1.263 peak 593 weight 1.00000E+00 volume 1.50879E+06 ppm1 9.020 ppm2 1.290
ASSI { 594} (resid 37 and name HD1) (resid 30 and name HN) 3.486 0.966 1.349 peak 594 weight 1.00000E+00 volume 1.17474E+05 ppm1 9.020 ppm2 1.561
OR { 594} (resid 37 and name HB1) (resid 30 and name HN)
ASSI { 849} (resid 37 and name HN) (resid 30 and name HN) 2.476 0.563 1.748 peak 849 weight 1.00000E+00 volume 1.82056E+05 ppm1 9.018 ppm2 9.214
ASSI { 533} (resid 37 and name HN) (resid 31 and name HA) 3.515 0.975 1.852 peak 533 weight 1.00000E+00 volume 7.52587E+04 ppm1 9.255 ppm2 5.373
ASSI { 571} (resid 37 and name HG1) (resid 32 and name HN) 3.680 1.024 1.368 peak 571 weight 1.00000E+00 volume 2.69182E+04 ppm1 9.130 ppm2 1.251
ASSI { 538} (resid 37 and name HN) (resid 36 and name HD1#) 2.935 0.8 2.693 peak 538 weight 1.00000E+00 volume 7.88145E+05 ppm1 9.252 ppm2 0.934
ASSI { 534} (resid 37 and name HA) (resid 37 and name HN) 2.437 0.637 1.744 peak 534 weight 1.00000E+00 volume 2.40073E+06 ppm1 9.255 ppm2 4.799
ASSI { 535} (resid 37 and name HN) (resid 37 and name HB2) 2.963 0.809 1.296 peak 535 weight 1.00000E+00 volume 7.43647E+05 ppm1 9.256 ppm2 1.753
ASSI { 536} (resid 37 and name HD2) (resid 37 and name HN) 3.050 0.835 1.305 peak 536 weight 1.00000E+00 volume 6.25665E+05 ppm1 9.258 ppm2 1.563
ASSI { 537} (resid 37 and name HN) (resid 37 and name HG2) 3.358 0.927 1.336 peak 537 weight 1.00000E+00 volume 3.51073E+05 ppm1 9.255 ppm2 1.378
ASSI { 527} (resid 38 and name HN) (resid 29 and name HB2) 2.993 0.818 2.299 peak 527 weight 1.00000E+00 volume 1.02728E+05 ppm1 9.451 ppm2 1.743
ASSI { 526} (resid 38 and name HN) (resid 37 and name HA) 2.352 0.552 1.735 peak 526 weight 1.00000E+00 volume 5.92565E+05 ppm1 9.453 ppm2 4.830
ASSI { 528} (resid 38 and name HN) (resid 37 and name HD2) 3.427 0.948 1.343 peak 528 weight 1.00000E+00 volume 3.10964E+05 ppm1 9.454 ppm2 1.594
ASSI { 525} (resid 38 and name HA) (resid 38 and name HN) 3.531 0.979 1.853 peak 525 weight 1.00000E+00 volume 2.59771E+05 ppm1 9.454 ppm2 5.380
ASSI { 530} (resid 38 and name HB#) (resid 38 and name HN) 2.781 0.754 1.778 peak 530 weight 1.00000E+00 volume 2.01793E+05 ppm1 9.452 ppm2 1.106
ASSI { 138} (resid 38 and name HB#) (resid 80 and name HD22) 3.384 0.935 1.838 peak 138 weight 1.00000E+00 volume 6.41461E+04 ppm1 7.217 ppm2 1.119
ASSI { 139} (resid 38 and name HB#) (resid 80 and name HD21) 3.297 0.909 1.83 peak 139 weight 1.00000E+00 volume 3.92339E+05 ppm1 7.818 ppm2 1.136
ASSI { 510} (resid 39 and name HN) (resid 28 and name HN) 2.604 0.701 1.76 peak 510 weight 1.00000E+00 volume 1.61398E+06 ppm1 8.860 ppm2 8.493
ASSI { 969} (resid 39 and name HG2#) (resid 28 and name HN) 2.538 0.658 1.754 peak 969 weight 1.00000E+00 volume 2.64022E+05 ppm1 8.482 ppm2 1.180
OR { 969} (resid 28 and name HN) (resid 39 and name HG1)
ASSI { 514} (resid 39 and name HN) (resid 29 and name HD1#) 3.070 0.841 2.707 peak 514 weight 1.00000E+00 volume 6.00855E+05 ppm1 8.853 ppm2 0.733
ASSI { 506} (resid 39 and name HN) (resid 38 and name HA) 1.985 0.085 1.699 peak 506 weight 1.00000E+00 volume 4.00278E+05 ppm1 8.855 ppm2 5.384
ASSI { 507} (resid 39 and name HA) (resid 39 and name HN) 2.857 0.777 1.786 peak 507 weight 1.00000E+00 volume 9.25298E+05 ppm1 8.853 ppm2 4.572
ASSI { 508} (resid 39 and name HB) (resid 39 and name HN) 2.880 0.784 1.288 peak 508 weight 1.00000E+00 volume 8.81951E+05 ppm1 8.855 ppm2 4.119
ASSI { 513} (resid 39 and name HN) (resid 39 and name HG1) 2.339 0.459 0.234 peak 513 weight 1.00000E+00 volume 3.07708E+06 ppm1 8.856 ppm2 1.169
!resid 28 and name HA
ASSI { 502} (resid 40 and name HN) (resid 41 and name HA) 2.807 0.762 1.781 peak 502 weight 1.00000E+00 volume -3.83099E+04 ppm1 8.484 ppm2 4.733
ASSI { 501} (resid 40 and name HN) (resid 39 and name HA) 2.330 0.45 1.733 peak 501 weight 1.00000E+00 volume 1.40495E+03 ppm1 8.485 ppm2 4.569
ASSI { 503} (resid 40 and name HN) (resid 39 and name HB) 2.892 0.788 0.289 peak 503 weight 1.00000E+00 volume 1.77468E+04 ppm1 8.485 ppm2 4.110
ASSI { 505} (resid 40 and name HN) (resid 39 and name HG2#) 2.971 0.811 1.797 peak 505 weight 1.00000E+00 volume 6.80367E+04 ppm1 8.485 ppm2 1.187
ASSI { 500} (resid 40 and name HA) (resid 40 and name HN) 3.438 0.951 1.844 peak 500 weight 1.00000E+00 volume 3.04856E+05 ppm1 8.485 ppm2 5.573
ASSI { 504} (resid 40 and name HN) (resid 40 and name HB2) 3.027 0.828 1.303 peak 504 weight 1.00000E+00 volume 2.67652E+04 ppm1 8.484 ppm2 3.651
ASSI { 494} (resid 41 and name HN) (resid 26 and name HN) 2.780 0.754 1.778 peak 494 weight 1.00000E+00 volume 1.09010E+06 ppm1 8.573 ppm2 8.144
!resid 26 and name HG2
ASSI { 498} (resid 41 and name HN) (resid 27 and name HD2#) 2.732 0.74 3.273 peak 498 weight 1.00000E+00 volume 1.21006E+06 ppm1 8.576 ppm2 1.184
!resid 26 and name HB2
ASSI { 499} (resid 41 and name HN) (resid 27 and name HB2) 2.710 0.733 2.271 peak 499 weight 1.00000E+00 volume 1.27035E+06 ppm1 8.572 ppm2 1.751
ASSI { 495} (resid 41 and name HN) (resid 40 and name HA) 2.174 0.374 1.717 peak 495 weight 1.00000E+00 volume 4.23256E+05 ppm1 8.575 ppm2 5.566
ASSI { 496} (resid 41 and name HN) (resid 41 and name HA) 2.692 0.728 1.769 peak 496 weight 1.00000E+00 volume 1.20059E+05 ppm1 8.573 ppm2 4.658
ASSI { 497} (resid 41 and name HN) (resid 41 and name HB2) 2.262 0.462 1.226 peak 497 weight 1.00000E+00 volume 1.77870E+05 ppm1 8.575 ppm2 3.725
ASSI { 515} (resid 42 and name HD21) (resid 42 and name HD22) 1.816 0.016 0.182 peak 515 weight 1.00000E+00 volume 2.23943E+06 ppm1 6.960 ppm2 7.779
ASSI { 516} (resid 42 and name HD21) (resid 42 and name HD22) 1.882 0.00 0.178 peak 516 weight 1.00000E+00 volume 1.60822E+06 ppm1 7.766 ppm2 6.958
ASSI { 866} (resid 43 and name HN) (resid 41 and name HA) 2.804 0.761 1.78 peak 866 weight 1.00000E+00 volume 6.96948E+04 ppm1 7.794 ppm2 4.669
ASSI { 481} (resid 43 and name HN) (resid 42 and name HA) 2.239 0.439 1.724 peak 481 weight 1.00000E+00 volume -9.28519E+04 ppm1 7.797 ppm2 4.457
ASSI { 482} (resid 43 and name HA) (resid 43 and name HN) 2.463 0.659 1.746 peak 482 weight 1.00000E+00 volume -1.28994E+04 ppm1 7.794 ppm2 3.924
ASSI { 487} (resid 43 and name HB#) (resid 43 and name HN) 2.115 0.315 1.712 peak 487 weight 1.00000E+00 volume 5.62298E+06 ppm1 7.793 ppm2 1.292
ASSI { 476} (resid 44 and name HN) (resid 43 and name HA) 3.745 1.044 1.875 peak 476 weight 1.00000E+00 volume 1.82371E+05 ppm1 8.612 ppm2 3.928
ASSI { 478} (resid 44 and name HN) (resid 43 and name HB#) 2.920 0.796 1.792 peak 478 weight 1.00000E+00 volume 8.11533E+05 ppm1 8.610 ppm2 1.296
ASSI { 479} (resid 44 and name HN) (resid 43 and name HN) 3.078 0.843 1.808 peak 479 weight 1.00000E+00 volume -5.92100E+05 ppm1 7.797 ppm2 8.584
ASSI { 473} (resid 44 and name HN) (resid 44 and name HA1) 2.576 0.693 0.258 peak 473 weight 1.00000E+00 volume 1.72148E+06 ppm1 8.611 ppm2 4.127
ASSI { 477} (resid 44 and name HN) (resid 44 and name HA2) 2.400 0.6 0.240 peak 477 weight 1.00000E+00 volume 1.16625E+04 ppm1 8.611 ppm2 3.479
ASSI { 955} (resid 45 and name HN) (resid 24 and name HG1) 2.646 0.714 2.265 peak 955 weight 1.00000E+00 volume 1.91740E+04 ppm1 7.944 ppm2 1.198
OR { 955} (resid 45 and name HN) (resid 24 and name HG2)
ASSI { 657} (resid 45 and name HB2) (resid 25 and name HN) 3.135 0.86 1.313 peak 657 weight 1.00000E+00 volume 5.30628E+05 ppm1 8.453 ppm2 2.834
ASSI { 465} (resid 45 and name HN) (resid 44 and name HN) 2.678 0.723 1.768 peak 465 weight 1.00000E+00 volume 1.36617E+06 ppm1 7.953 ppm2 8.576
ASSI { 467} (resid 45 and name HN) (resid 44 and name HA2) 2.561 0.688 0.256 peak 467 weight 1.00000E+00 volume 1.78319E+06 ppm1 7.950 ppm2 3.483
ASSI { 471} (resid 45 and name HN) (resid 44 and name HN) 2.615 0.705 1.762 peak 471 weight 1.00000E+00 volume -6.09528E+03 ppm1 8.611 ppm2 7.932
ASSI { 466} (resid 45 and name HN) (resid 45 and name HD#) 2.587 0.696 2.659 peak 466 weight 1.00000E+00 volume 1.44596E+05 ppm1 7.953 ppm2 7.121
ASSI { 468} (resid 45 and name HN) (resid 45 and name HB2) 2.274 0.474 1.227 peak 468 weight 1.00000E+00 volume 2.93136E+05 ppm1 7.951 ppm2 2.840
ASSI { 953} (resid 45 and name HN) (resid 45 and name HA) 2.859 0.778 1.786 peak 953 weight 1.00000E+00 volume 8.08874E+04 ppm1 7.946 ppm2 4.900
ASSI { 954} (resid 45 and name HN) (resid 45 and name HB1) 2.566 0.69 1.257 peak 954 weight 1.00000E+00 volume 1.49524E+05 ppm1 7.952 ppm2 3.302
ASSI { 863} (resid 45 and name HB1) (resid 46 and name HN) 2.603 0.701 1.26 peak 863 weight 1.00000E+00 volume 1.61823E+06 ppm1 8.575 ppm2 3.295
ASSI { 864} (resid 45 and name HB2) (resid 46 and name HN) 3.120 0.856 1.312 peak 864 weight 1.00000E+00 volume 5.45609E+05 ppm1 8.578 ppm2 2.846
ASSI { 861} (resid 46 and name HA2) (resid 46 and name HN) 2.071 0.271 1.207 peak 861 weight 1.00000E+00 volume 6.38039E+06 ppm1 8.573 ppm2 4.897
ASSI { 862} (resid 46 and name HA1) (resid 46 and name HN) 2.368 0.568 0.237 peak 862 weight 1.00000E+00 volume 2.85894E+06 ppm1 8.578 ppm2 3.577
ASSI { 455} (resid 46 and name HA1) (resid 47 and name HN) 2.436 0.636 0.244 peak 455 weight 1.00000E+00 volume 3.83519E+05 ppm1 8.307 ppm2 3.590
ASSI { 458} (resid 46 and name HA2) (resid 47 and name HN) 2.351 0.551 0.235 peak 458 weight 1.00000E+00 volume 2.97809E+06 ppm1 8.307 ppm2 4.988
ASSI { 652} (resid 47 and name HD1#) (resid 25 and name HN) 3.826 1.068 1.883 peak 652 weight 1.00000E+00 volume 1.56950E+03 ppm1 8.458 ppm2 1.013
ASSI { 451} (resid 47 and name HN) (resid 47 and name HD1#) 2.435 0.635 1.743 peak 451 weight 1.00000E+00 volume 2.41712E+06 ppm1 8.306 ppm2 1.015
ASSI { 452} (resid 47 and name HG12) (resid 47 and name HN) 2.446 0.646 1.245 peak 452 weight 1.00000E+00 volume 2.35013E+06 ppm1 8.309 ppm2 1.192
ASSI { 453} (resid 47 and name HG11) (resid 47 and name HN) 2.394 0.594 1.239 peak 453 weight 1.00000E+00 volume 2.67621E+06 ppm1 8.308 ppm2 1.748
ASSI { 454} (resid 47 and name HB) (resid 47 and name HN) 2.318 0.518 0.232 peak 454 weight 1.00000E+00 volume 5.94209E+05 ppm1 8.307 ppm2 2.188
ASSI { 456} (resid 47 and name HN) (resid 47 and name HA) 2.882 0.785 1.788 peak 456 weight 1.00000E+00 volume 8.79083E+05 ppm1 8.306 ppm2 4.021
ASSI { 440} (resid 48 and name HN) (resid 47 and name HG12) 2.605 0.701 1.26 peak 440 weight 1.00000E+00 volume 1.61228E+06 ppm1 8.301 ppm2 1.120
ASSI { 441} (resid 48 and name HN) (resid 47 and name HG11) 2.883 0.785 1.288 peak 441 weight 1.00000E+00 volume 8.76147E+05 ppm1 8.300 ppm2 1.741
ASSI { 442} (resid 48 and name HN) (resid 47 and name HB) 2.318 0.518 0.232 peak 442 weight 1.00000E+00 volume 3.24471E+06 ppm1 8.300 ppm2 2.182
ASSI { 445} (resid 48 and name HB2) (resid 48 and name HN) 2.718 0.735 1.272 peak 445 weight 1.00000E+00 volume 1.24871E+06 ppm1 8.301 ppm2 4.014
ASSI { 446} (resid 48 and name HB1) (resid 48 and name HN) 2.900 0.79 1.29 peak 446 weight 1.00000E+00 volume 8.46156E+05 ppm1 8.301 ppm2 4.207
ASSI { 447} (resid 48 and name HN) (resid 48 and name HA) 2.443 0.643 1.744 peak 447 weight 1.00000E+00 volume 2.36868E+06 ppm1 8.301 ppm2 4.394
ASSI { 435} (resid 49 and name HN) (resid 48 and name HB2) 2.565 0.689 1.256 peak 435 weight 1.00000E+00 volume 1.76921E+06 ppm1 8.355 ppm2 3.955
ASSI { 436} (resid 49 and name HN) (resid 48 and name HB1) 2.220 0.42 1.222 peak 436 weight 1.00000E+00 volume 4.20431E+06 ppm1 8.354 ppm2 4.294
ASSI { 434} (resid 49 and name HB2) (resid 49 and name HN) 2.604 0.701 1.26 peak 434 weight 1.00000E+00 volume 1.61422E+06 ppm1 8.356 ppm2 2.885
ASSI { 439} (resid 49 and name HB1) (resid 49 and name HN) 2.756 0.747 1.276 peak 439 weight 1.00000E+00 volume 1.14969E+06 ppm1 8.358 ppm2 3.554
ASSI { 428} (resid 50 and name HN) (resid 49 and name HB2) 4.397 1.239 1.44 peak 428 weight 1.00000E+00 volume -6.96373E+04 ppm1 9.030 ppm2 2.918
ASSI { 432} (resid 50 and name HN) (resid 49 and name HN) 2.348 0.548 1.735 peak 432 weight 1.00000E+00 volume 5.15751E+05 ppm1 9.030 ppm2 8.357
ASSI { 438} (resid 50 and name HN) (resid 49 and name HN) 2.660 0.718 1.766 peak 438 weight 1.00000E+00 volume 1.42168E+06 ppm1 8.359 ppm2 9.032
ASSI { 426} (resid 50 and name HB2) (resid 50 and name HN) 2.152 0.352 1.215 peak 426 weight 1.00000E+00 volume 1.03246E+06 ppm1 9.032 ppm2 1.923
OR { 426} (resid 50 and name HB1) (resid 50 and name HN)
ASSI { 427} (resid 50 and name HN) (resid 50 and name HG2) 2.433 0.633 1.243 peak 427 weight 1.00000E+00 volume 3.68569E+05 ppm1 9.032 ppm2 2.281
ASSI { 430} (resid 50 and name HA) (resid 50 and name HN) 2.359 0.559 1.736 peak 430 weight 1.00000E+00 volume 5.77031E+05 ppm1 9.032 ppm2 4.312
ASSI { 422} (resid 51 and name HN) (resid 50 and name HA) 1.900 0.1 1.69 peak 422 weight 1.00000E+00 volume 1.07052E+07 ppm1 8.349 ppm2 4.336
ASSI { 424} (resid 51 and name HN) (resid 50 and name HB2) 2.270 0.47 1.227 peak 424 weight 1.00000E+00 volume 3.67676E+06 ppm1 8.346 ppm2 1.936
ASSI { 847} (resid 51 and name HN) (resid 50 and name HG1) 2.590 0.697 1.259 peak 847 weight 1.00000E+00 volume 2.57057E+05 ppm1 8.348 ppm2 2.203
ASSI { 421} (resid 51 and name HA) (resid 51 and name HN) 2.587 0.696 1.759 peak 421 weight 1.00000E+00 volume 1.01031E+04 ppm1 8.348 ppm2 4.817
ASSI { 423} (resid 51 and name HB1) (resid 51 and name HN) 2.213 0.413 1.221 peak 423 weight 1.00000E+00 volume 2.50038E+04 ppm1 8.350 ppm2 2.985
ASSI { 417} (resid 52 and name HN) (resid 51 and name HB1) 3.229 0.889 1.323 peak 417 weight 1.00000E+00 volume 4.44592E+05 ppm1 7.594 ppm2 2.920
OR { 417} (resid 52 and name HN) (resid 68 and name HG2)
ASSI { 419} (resid 52 and name HN) (resid 51 and name HA) 1.985 0.100 1.699 peak 419 weight 1.00000E+00 volume 7.73427E+05 ppm1 7.592 ppm2 4.819
ASSI { 412} (resid 52 and name HN) (resid 52 and name HG2) 2.822 0.767 1.282 peak 412 weight 1.00000E+00 volume 1.06976E+05 ppm1 7.590 ppm2 1.185
ASSI { 413} (resid 52 and name HN) (resid 52 and name HB1) 2.306 0.506 1.231 peak 413 weight 1.00000E+00 volume 2.71724E+05 ppm1 7.591 ppm2 1.465
ASSI { 414} (resid 52 and name HN) (resid 52 and name HD2) 2.479 0.479 1.248 peak 414 weight 1.00000E+00 volume 1.72651E+05 ppm1 7.591 ppm2 1.603
ASSI { 418} (resid 52 and name HN) (resid 52 and name HA) 2.589 0.697 1.759 peak 418 weight 1.00000E+00 volume 1.67166E+06 ppm1 7.591 ppm2 4.392
ASSI { 399} (resid 52 and name HN) (resid 53 and name HN) 2.941 0.802 1.794 peak 399 weight 1.00000E+00 volume -1.40804E+04 ppm1 8.804 ppm2 7.646
ASSI { 420} (resid 52 and name HN) (resid 53 and name HD21) 2.998 0.819 0.300 peak 420 weight 1.00000E+00 volume 1.40079E+05 ppm1 7.590 ppm2 7.196
ASSI { 415} (resid 52 and name HN) (resid 68 and name HB1) 2.614 0.704 1.261 peak 415 weight 1.00000E+00 volume 1.56286E+05 ppm1 7.593 ppm2 2.463
OR { 415} (resid 52 and name HN) (resid 51 and name HB2)
ASSI { 401} (resid 53 and name HN) (resid 52 and name HA) 1.891 0.091 1.689 peak 401 weight 1.00000E+00 volume 1.65200E+05 ppm1 8.804 ppm2 4.487
ASSI { 404} (resid 53 and name HN) (resid 52 and name HB2) 2.501 0.67 1.25 peak 404 weight 1.00000E+00 volume 2.05926E+06 ppm1 8.803 ppm2 1.565
ASSI { 405} (resid 53 and name HN) (resid 52 and name HG2) 2.779 0.754 2.278 peak 405 weight 1.00000E+00 volume 7.00609E+04 ppm1 8.804 ppm2 1.200
ASSI { 402} (resid 53 and name HN) (resid 53 and name HB2) 2.449 0.649 1.245 peak 402 weight 1.00000E+00 volume 8.59526E+04 ppm1 8.801 ppm2 2.556
ASSI { 403} (resid 53 and name HN) (resid 53 and name HB1) 2.688 0.726 1.269 peak 403 weight 1.00000E+00 volume 5.67363E+04 ppm1 8.803 ppm2 2.115
ASSI { 406} (resid 53 and name HD21) (resid 53 and name HD22) 2.204 0.404 0.220 peak 406 weight 1.00000E+00 volume 7.85490E+05 ppm1 7.187 ppm2 8.034
ASSI { 407} (resid 53 and name HD21) (resid 53 and name HD22) 2.169 0.369 0.217 peak 407 weight 1.00000E+00 volume 1.01413E+06 ppm1 8.067 ppm2 7.209
ASSI { 844} (resid 53 and name HN) (resid 53 and name HA) 2.945 0.804 1.795 peak 844 weight 1.00000E+00 volume 2.98106E+04 ppm1 8.802 ppm2 5.666
ASSI { 949} (resid 54 and name HN) (resid 53 and name HB2) 3.322 0.917 1.332 peak 949 weight 1.00000E+00 volume 3.74690E+05 ppm1 9.219 ppm2 2.570
ASSI { 951} (resid 54 and name HN) (resid 53 and name HB1) 2.414 0.614 1.241 peak 951 weight 1.00000E+00 volume 2.54364E+06 ppm1 9.217 ppm2 2.114
ASSI { 397} (resid 54 and name HD1) (resid 54 and name HN) 3.011 0.823 1.301 peak 397 weight 1.00000E+00 volume 5.35467E+04 ppm1 9.214 ppm2 6.669
ASSI { 947} (resid 54 and name HN) (resid 54 and name HA) 2.949 0.805 1.795 peak 947 weight 1.00000E+00 volume 7.65451E+05 ppm1 9.208 ppm2 4.720
ASSI { 952} (resid 54 and name HN) (resid 54 and name HB1) 2.275 0.475 1.227 peak 952 weight 1.00000E+00 volume 6.78825E+05 ppm1 9.213 ppm2 0.935
ASSI { 935} (resid 54 and name HN) (resid 55 and name HN) 5.189 1.477 2.019 peak 935 weight 1.00000E+00 volume -2.57799E+04 ppm1 9.562 ppm2 9.299
ASSI { 940} (resid 54 and name HA) (resid 55 and name HN) 2.438 0.638 1.744 peak 940 weight 1.00000E+00 volume 4.39382E+05 ppm1 9.561 ppm2 4.680
ASSI { 943} (resid 55 and name HN) (resid 54 and name HB2) 3.131 0.859 1.313 peak 943 weight 1.00000E+00 volume 5.34385E+05 ppm1 9.560 ppm2 2.287
ASSI { 939} (resid 55 and name HA1) (resid 55 and name HN) 2.981 0.814 0.298 peak 939 weight 1.00000E+00 volume 1.57565E+05 ppm1 9.561 ppm2 5.147
ASSI { 942} (resid 55 and name HA2) (resid 55 and name HN) 2.647 0.714 0.265 peak 942 weight 1.00000E+00 volume 2.78537E+05 ppm1 9.561 ppm2 3.263
ASSI { 377} (resid 55 and name HA1) (resid 56 and name HN) 2.284 0.484 0.228 peak 377 weight 1.00000E+00 volume 3.54649E+06 ppm1 8.676 ppm2 5.168
ASSI { 379} (resid 55 and name HA2) (resid 56 and name HN) 2.570 0.691 0.257 peak 379 weight 1.00000E+00 volume -2.50136E+04 ppm1 8.675 ppm2 3.274
ASSI { 938} (resid 55 and name HN) (resid 57 and name HE#) 2.862 0.779 2.686 peak 938 weight 1.00000E+00 volume 9.16654E+05 ppm1 9.561 ppm2 7.211
ASSI { 937} (resid 56 and name HN) (resid 55 and name HN) 3.607 1.002 1.861 peak 937 weight 1.00000E+00 volume 2.28525E+05 ppm1 9.560 ppm2 8.748
ASSI { 378} (resid 56 and name HA) (resid 56 and name HN) 3.493 0.968 1.849 peak 378 weight 1.00000E+00 volume -4.53087E+04 ppm1 8.675 ppm2 4.913
ASSI { 380} (resid 56 and name HG11) (resid 56 and name HN) 2.459 0.658 1.246 peak 380 weight 1.00000E+00 volume 1.59518E+04 ppm1 8.675 ppm2 1.920
ASSI { 381} (resid 56 and name HG12) (resid 56 and name HN) 3.302 0.911 1.33 peak 381 weight 1.00000E+00 volume -2.44610E+04 ppm1 8.678 ppm2 1.275
ASSI { 382} (resid 56 and name HD1#) (resid 56 and name HN) 2.580 0.694 1.758 peak 382 weight 1.00000E+00 volume -7.32519E+03 ppm1 8.673 ppm2 0.923
ASSI { 927} (resid 56 and name HG12) (resid 57 and name HN) 3.719 1.036 1.372 peak 927 weight 1.00000E+00 volume -1.13644E+04 ppm1 9.754 ppm2 1.274
ASSI { 931} (resid 56 and name HA) (resid 57 and name HN) 2.592 0.698 1.759 peak 931 weight 1.00000E+00 volume -3.04978E+04 ppm1 9.753 ppm2 4.849
ASSI { 900} (resid 56 and name HD1#) (resid 64 and name HN) 2.227 0.427 1.723 peak 900 weight 1.00000E+00 volume 7.06213E+05 ppm1 7.404 ppm2 0.915
!resid 56 and name HG11
ASSI { 901} (resid 56 and name HB) (resid 64 and name HN) 2.743 0.743 1.274 peak 901 weight 1.00000E+00 volume 2.25945E+05 ppm1 7.404 ppm2 1.920
ASSI { 41} (resid 56 and name HA) (resid 90 and name HN) 2.758 0.747 1.776 peak 41 weight 1.00000E+00 volume 1.14363E+06 ppm1 9.491 ppm2 4.822
ASSI { 929} (resid 57 and name HB2) (resid 57 and name HN) 3.694 1.028 1.369 peak 929 weight 1.00000E+00 volume 1.98124E+05 ppm1 9.753 ppm2 2.567
ASSI { 930} (resid 57 and name HB1) (resid 57 and name HN) 3.097 0.849 1.31 peak 930 weight 1.00000E+00 volume 5.70957E+05 ppm1 9.752 ppm2 3.206
ASSI { 932} (resid 57 and name HN) (resid 57 and name HD#) 2.961 0.808 2.696 peak 932 weight 1.00000E+00 volume -2.20629E+04 ppm1 9.751 ppm2 7.111
ASSI { 925} (resid 57 and name HA) (resid 58 and name HN) 2.295 0.495 1.73 peak 925 weight 1.00000E+00 volume 3.44217E+06 ppm1 9.202 ppm2 5.462
ASSI { 926} (resid 57 and name HN) (resid 89 and name HG2#) 2.827 0.768 1.783 peak 926 weight 1.00000E+00 volume 9.86713E+05 ppm1 9.754 ppm2 0.847
ASSI { 933} (resid 58 and name HN) (resid 57 and name HN) 3.166 0.87 1.817 peak 933 weight 1.00000E+00 volume 4.99904E+05 ppm1 9.749 ppm2 9.287
ASSI { 919} (resid 58 and name HN) (resid 59 and name HN) 2.724 0.737 1.772 peak 919 weight 1.00000E+00 volume 1.16360E+05 ppm1 9.693 ppm2 9.220
ASSI { 921} (resid 58 and name HA) (resid 59 and name HN) 2.308 0.508 1.731 peak 921 weight 1.00000E+00 volume 3.33163E+06 ppm1 9.690 ppm2 4.745
ASSI { 924} (resid 58 and name HN) (resid 61 and name HN) 3.058 0.837 1.806 peak 924 weight 1.00000E+00 volume 6.16216E+05 ppm1 9.202 ppm2 8.029
!resid 58 and name HA
ASSI { 327} (resid 61 and name HA) (resid 62 and name HN) 2.523 0.677 1.752 peak 327 weight 1.00000E+00 volume 3.50540E+05 ppm1 8.925 ppm2 4.752
ASSI { 923} (resid 59 and name HN) (resid 58 and name HG1#) 2.784 0.755 1.278 peak 923 weight 1.00000E+00 volume 8.78001E+04 ppm1 9.690 ppm2 0.989
OR { 923} (resid 59 and name HN) (resid 58 and name HG2#)
ASSI { 914} (resid 59 and name HB1) (resid 60 and name HN) 3.370 0.931 1.337 peak 914 weight 1.00000E+00 volume 7.41431E+04 ppm1 9.259 ppm2 3.286
ASSI { 922} (resid 59 and name HN) (resid 88 and name HB2) 2.922 0.796 1.292 peak 922 weight 1.00000E+00 volume 8.09603E+05 ppm1 9.691 ppm2 3.063
ASSI { 913} (resid 60 and name HN) (resid 57 and name HB2) 3.536 0.981 1.354 peak 913 weight 1.00000E+00 volume 9.25296E+04 ppm1 9.264 ppm2 2.567
ASSI { 917} (resid 60 and name HN) (resid 59 and name HA) 2.593 0.698 1.759 peak 917 weight 1.00000E+00 volume 1.65502E+06 ppm1 9.267 ppm2 4.437
ASSI { 915} (resid 60 and name HA1) (resid 60 and name HN) 2.457 0.657 0.246 peak 915 weight 1.00000E+00 volume 3.32376E+05 ppm1 9.264 ppm2 3.712
ASSI { 916} (resid 60 and name HA2) (resid 60 and name HN) 2.790 0.757 0.279 peak 916 weight 1.00000E+00 volume 1.06795E+06 ppm1 9.266 ppm2 4.310
ASSI { 910} (resid 61 and name HN) (resid 60 and name HA2) 2.324 0.524 0.232 peak 910 weight 1.00000E+00 volume 4.55102E+05 ppm1 8.008 ppm2 4.296
ASSI { 911} (resid 61 and name HN) (resid 60 and name HN) 2.979 0.814 1.798 peak 911 weight 1.00000E+00 volume 1.97744E+05 ppm1 8.004 ppm2 9.231
ASSI { 918} (resid 61 and name HN) (resid 60 and name HN) 2.884 0.785 1.788 peak 918 weight 1.00000E+00 volume 8.75581E+05 ppm1 9.261 ppm2 7.944
ASSI { 907} (resid 61 and name HB2) (resid 61 and name HN) 2.148 0.348 1.215 peak 907 weight 1.00000E+00 volume 5.12679E+06 ppm1 8.002 ppm2 2.106
ASSI { 908} (resid 61 and name HB1) (resid 61 and name HN) 2.399 0.599 1.24 peak 908 weight 1.00000E+00 volume 3.35756E+05 ppm1 8.008 ppm2 1.933
ASSI { 912} (resid 61 and name HN) (resid 61 and name HA) 3.361 0.928 1.836 peak 912 weight 1.00000E+00 volume 2.60185E+05 ppm1 8.012 ppm2 4.698
!upper bound increased 1A
!ASSI { 909} (resid 61 and name HN) (resid 62 and name HD1) 2.179 0.459 2.218 peak 909 weight 1.00000E+00 volume 4.70939E+06 ppm1 8.007 ppm2 1.476
!OR { 909} (resid 61 and name HN) (resid 62 and name HD2)
ASSI { 330} (resid 62 and name HN) (resid 61 and name HB2) 3.147 0.864 1.315 peak 330 weight 1.00000E+00 volume 5.18712E+05 ppm1 8.920 ppm2 2.106
ASSI { 328} (resid 62 and name HA) (resid 62 and name HN) 3.124 0.857 1.812 peak 328 weight 1.00000E+00 volume 7.14957E+04 ppm1 8.924 ppm2 3.659
ASSI { 332} (resid 62 and name HN) (resid 62 and name HB2) 2.546 0.684 1.255 peak 332 weight 1.00000E+00 volume 1.84831E+06 ppm1 8.924 ppm2 1.286
ASSI { 842} (resid 62 and name HN) (resid 62 and name HB1) 2.517 0.675 1.252 peak 842 weight 1.00000E+00 volume 2.94124E+05 ppm1 8.924 ppm2 1.738
ASSI { 315} (resid 63 and name HN) (resid 56 and name HN) 3.345 0.924 1.835 peak 315 weight 1.00000E+00 volume -1.69987E+04 ppm1 8.957 ppm2 8.585
ASSI { 318} (resid 63 and name HN) (resid 57 and name HA) 2.837 0.771 1.784 peak 318 weight 1.00000E+00 volume 9.65907E+05 ppm1 8.958 ppm2 5.411
ASSI { 320} (resid 63 and name HN) (resid 62 and name HA) 2.220 0.42 1.722 peak 320 weight 1.00000E+00 volume 2.67001E+04 ppm1 8.957 ppm2 3.662
ASSI { 323} (resid 63 and name HN) (resid 62 and name HG2) 3.144 0.863 1.314 peak 323 weight 1.00000E+00 volume 1.28750E+04 ppm1 8.957 ppm2 0.492
ASSI { 319} (resid 63 and name HN) (resid 63 and name HA) 3.022 0.827 1.802 peak 319 weight 1.00000E+00 volume 1.30994E+03 ppm1 8.959 ppm2 4.568
ASSI { 321} (resid 63 and name HN) (resid 63 and name HB) 3.291 0.907 0.329 peak 321 weight 1.00000E+00 volume 3.99205E+03 ppm1 8.961 ppm2 2.282
ASSI { 322} (resid 63 and name HN) (resid 63 and name HG1#) 2.251 0.451 1.225 peak 322 weight 1.00000E+00 volume -3.64642E+04 ppm1 8.956 ppm2 0.938
ASSI { 376} (resid 64 and name HN) (resid 56 and name HN) 3.017 0.825 1.802 peak 376 weight 1.00000E+00 volume 6.68074E+05 ppm1 8.674 ppm2 7.403
ASSI { 904} (resid 64 and name HN) (resid 62 and name HA) 2.891 0.787 1.789 peak 904 weight 1.00000E+00 volume 8.63136E+05 ppm1 7.404 ppm2 3.660
ASSI { 314} (resid 64 and name HN) (resid 63 and name HN) 2.159 0.359 1.716 peak 314 weight 1.00000E+00 volume 4.17360E+05 ppm1 7.408 ppm2 8.941
ASSI { 316} (resid 64 and name HN) (resid 63 and name HN) 2.334 0.534 1.733 peak 316 weight 1.00000E+00 volume 3.11577E+06 ppm1 8.955 ppm2 7.394
ASSI { 905} (resid 64 and name HN) (resid 63 and name HA) 2.908 0.792 1.791 peak 905 weight 1.00000E+00 volume 8.32330E+05 ppm1 7.406 ppm2 4.576
ASSI { 902} (resid 64 and name HB1) (resid 64 and name HN) 2.745 0.744 1.275 peak 902 weight 1.00000E+00 volume 1.17583E+06 ppm1 7.406 ppm2 2.242
ASSI { 903} (resid 64 and name HB2) (resid 64 and name HN) 3.251 0.895 1.325 peak 903 weight 1.00000E+00 volume 4.26222E+05 ppm1 7.404 ppm2 3.463
ASSI { 906} (resid 64 and name HA) (resid 64 and name HN) 2.794 0.758 1.779 peak 906 weight 1.00000E+00 volume 1.05783E+06 ppm1 7.406 ppm2 4.698
ASSI { 302} (resid 64 and name HA) (resid 65 and name HN) 2.693 0.728 1.769 peak 302 weight 1.00000E+00 volume 1.32017E+06 ppm1 6.846 ppm2 4.743
ASSI { 410} (resid 65 and name HG2#) (resid 53 and name HD22) 3.290 0.907 1.829 peak 410 weight 1.00000E+00 volume 3.96926E+05 ppm1 8.061 ppm2 1.020
ASSI { 411} (resid 65 and name HG2#) (resid 53 and name HD21) 3.496 0.969 1.85 peak 411 weight 1.00000E+00 volume 6.33098E+04 ppm1 7.180 ppm2 0.983
ASSI { 304} (resid 65 and name HN) (resid 64 and name HB2) 3.280 0.904 1.328 peak 304 weight 1.00000E+00 volume 4.04262E+05 ppm1 6.843 ppm2 3.460
ASSI { 305} (resid 65 and name HN) (resid 64 and name HB1) 3.842 1.073 1.384 peak 305 weight 1.00000E+00 volume 1.56448E+05 ppm1 6.847 ppm2 2.201
ASSI { 301} (resid 65 and name HA) (resid 65 and name HN) 3.135 0.861 1.814 peak 301 weight 1.00000E+00 volume 5.30006E+05 ppm1 6.844 ppm2 5.288
ASSI { 303} (resid 65 and name HB) (resid 65 and name HN) 2.895 0.789 0.290 peak 303 weight 1.00000E+00 volume 8.54582E+05 ppm1 6.845 ppm2 3.822
ASSI { 306} (resid 65 and name HG2#) (resid 65 and name HN) 3.092 0.848 1.809 peak 306 weight 1.00000E+00 volume 5.76367E+05 ppm1 6.846 ppm2 0.960
ASSI { 395} (resid 66 and name HN) (resid 54 and name HN) 2.447 0.547 1.745 peak 395 weight 1.00000E+00 volume 3.06566E+04 ppm1 9.218 ppm2 8.861
!increased bound 1A
ASSI { 290} (resid 66 and name HN) (resid 55 and name HA2) 3.077 0.843 1.308 peak 290 weight 1.00000E+00 volume 1.19024E+05 ppm1 8.849 ppm2 3.226
ASSI { 296} (resid 66 and name HN) (resid 64 and name HE#) 3.945 1.104 2.795 peak 296 weight 1.00000E+00 volume 1.17116E+05 ppm1 8.855 ppm2 6.752
ASSI { 288} (resid 66 and name HN) (resid 65 and name HG2#) 2.481 0.564 1.748 peak 288 weight 1.00000E+00 volume 2.16009E+06 ppm1 8.852 ppm2 0.965
ASSI { 291} (resid 66 and name HN) (resid 65 and name HB) 2.990 0.817 2.299 peak 291 weight 1.00000E+00 volume 7.04678E+05 ppm1 8.849 ppm2 3.809
ASSI { 293} (resid 66 and name HN) (resid 65 and name HA) 2.105 0.225 1.711 peak 293 weight 1.00000E+00 volume 1.24448E+06 ppm1 8.852 ppm2 5.273
ASSI { 292} (resid 66 and name HA) (resid 66 and name HN) 2.618 0.705 1.762 peak 292 weight 1.00000E+00 volume 3.91739E+05 ppm1 8.851 ppm2 5.018
ASSI { 297} (resid 66 and name HD#) (resid 66 and name HN) 2.712 0.734 2.671 peak 297 weight 1.00000E+00 volume 1.26541E+06 ppm1 8.852 ppm2 6.960
ASSI { 282} (resid 66 and name HA) (resid 67 and name HN) 2.167 0.267 1.717 peak 282 weight 1.00000E+00 volume -7.95976E+04 ppm1 8.873 ppm2 5.027
ASSI { 280} (resid 67 and name HN) (resid 66 and name HD#) 4.033 1.13 2.803 peak 280 weight 1.00000E+00 volume -1.45230E+04 ppm1 8.875 ppm2 7.001
ASSI { 283} (resid 67 and name HN) (resid 66 and name HB2) 3.106 0.852 1.311 peak 283 weight 1.00000E+00 volume 6.95819E+03 ppm1 8.873 ppm2 3.230
ASSI { 284} (resid 67 and name HN) (resid 66 and name HB1) 2.427 0.527 1.243 peak 284 weight 1.00000E+00 volume 2.46525E+06 ppm1 8.872 ppm2 3.006
ASSI { 281} (resid 67 and name HA) (resid 67 and name HN) 2.544 0.683 1.754 peak 281 weight 1.00000E+00 volume 8.88177E+03 ppm1 8.870 ppm2 5.746
ASSI { 285} (resid 67 and name HB2) (resid 67 and name HN) 2.241 0.441 1.224 peak 285 weight 1.00000E+00 volume 3.97190E+06 ppm1 8.873 ppm2 2.742
ASSI { 275} (resid 67 and name HB2) (resid 68 and name HN) 2.927 0.798 1.293 peak 275 weight 1.00000E+00 volume 1.53965E+05 ppm1 8.883 ppm2 2.741
ASSI { 457} (resid 68 and name HA) (resid 47 and name HN) 4.148 1.164 1.915 peak 457 weight 1.00000E+00 volume -9.88611E+04 ppm1 8.306 ppm2 4.191
ASSI { 450} (resid 68 and name HB2) (resid 48 and name HN) 2.328 0.528 2.500 peak 450 weight 1.00000E+00 volume 3.16693E+06 ppm1 8.298 ppm2 2.459
OR { 450} (resid 68 and name HB1) (resid 48 and name HN)
!resid 68 and name HB2
ASSI { 846} (resid 51 and name HB1) (resid 51 and name HN) 1.968 0.168 1.197 peak 846 weight 1.00000E+00 volume 3.32621E+05 ppm1 8.351 ppm2 2.445
!OR { 846} (resid 68 and name HB1) (resid 51 and name HN)
ASSI { 269} (resid 68 and name HN) (resid 52 and name HN) 3.059 0.838 1.806 peak 269 weight 1.00000E+00 volume 2.27560E+05 ppm1 8.884 ppm2 7.580
ASSI { 270} (resid 68 and name HN) (resid 54 and name HD1) 4.219 1.186 0.422 peak 270 weight 1.00000E+00 volume 8.92164E+04 ppm1 8.884 ppm2 6.663
ASSI { 271} (resid 68 and name HN) (resid 67 and name HA) 2.221 0.421 1.722 peak 271 weight 1.00000E+00 volume 4.19143E+06 ppm1 8.883 ppm2 5.737
ASSI { 272} (resid 68 and name HN) (resid 68 and name HA) 2.802 0.76 1.78 peak 272 weight 1.00000E+00 volume 1.04122E+06 ppm1 8.885 ppm2 4.209
ASSI { 274} (resid 68 and name HN) (resid 68 and name HG2) 2.405 0.605 1.24 peak 274 weight 1.00000E+00 volume 5.78412E+05 ppm1 8.883 ppm2 2.932
ASSI { 276} (resid 68 and name HN) (resid 68 and name HB2) 2.260 0.46 1.226 peak 276 weight 1.00000E+00 volume 6.53101E+05 ppm1 8.886 ppm2 2.461
ASSI { 277} (resid 68 and name HN) (resid 68 and name HG1) 2.515 0.675 1.252 peak 277 weight 1.00000E+00 volume 2.20620E+05 ppm1 8.883 ppm2 2.296
ASSI { 895} (resid 69 and name HN) (resid 68 and name HB1) 3.061 0.838 1.306 peak 895 weight 1.00000E+00 volume 1.57885E+05 ppm1 8.979 ppm2 2.467
ASSI { 896} (resid 69 and name HN) (resid 68 and name HA) 3.356 0.927 1.836 peak 896 weight 1.00000E+00 volume 3.52354E+05 ppm1 8.975 ppm2 4.193
ASSI { 892} (resid 69 and name HN) (resid 69 and name HB2) 2.088 0.288 1.209 peak 892 weight 1.00000E+00 volume 1.16192E+06 ppm1 8.976 ppm2 1.792
ASSI { 893} (resid 69 and name HN) (resid 69 and name HD2) 2.195 0.395 2.219 peak 893 weight 1.00000E+00 volume 3.67737E+05 ppm1 8.979 ppm2 1.937
ASSI { 897} (resid 69 and name HN) (resid 69 and name HA) 2.729 0.739 1.773 peak 897 weight 1.00000E+00 volume 1.21863E+06 ppm1 8.979 ppm2 4.666
ASSI { 234} (resid 70 and name HN) (resid 67 and name HB2) 3.173 0.872 1.317 peak 234 weight 1.00000E+00 volume -1.73804E+04 ppm1 8.042 ppm2 2.733
ASSI { 230} (resid 70 and name HN) (resid 69 and name HN) 2.418 0.518 1.742 peak 230 weight 1.00000E+00 volume 1.88116E+04 ppm1 8.039 ppm2 8.975
ASSI { 898} (resid 70 and name HN) (resid 69 and name HN) 2.584 0.695 1.758 peak 898 weight 1.00000E+00 volume 1.69093E+06 ppm1 8.976 ppm2 8.038
ASSI { 231} (resid 70 and name HN) (resid 70 and name HA) 2.346 0.446 1.735 peak 231 weight 1.00000E+00 volume 3.01716E+06 ppm1 8.041 ppm2 4.477
ASSI { 232} (resid 70 and name HB2) (resid 70 and name HN) 2.186 0.286 1.219 peak 232 weight 1.00000E+00 volume 4.61409E+06 ppm1 8.041 ppm2 4.300
ASSI { 233} (resid 70 and name HB1) (resid 70 and name HN) 2.439 0.539 1.244 peak 233 weight 1.00000E+00 volume 2.39277E+06 ppm1 8.040 ppm2 4.111
!resid 75 and name HG12
ASSI { 235} (resid 70 and name HN) (resid 69 and name HB1) 2.905 0.792 1.291 peak 235 weight 1.00000E+00 volume -4.62597E+04 ppm1 8.042 ppm2 1.757
ASSI { 236} (resid 70 and name HN) (resid 75 and name HD1#) 3.638 1.011 1.864 peak 236 weight 1.00000E+00 volume -3.27113E+03 ppm1 8.042 ppm2 0.828
ASSI { 865} (resid 71 and name HG2#) (resid 46 and name HN) 3.492 0.967 1.849 peak 865 weight 1.00000E+00 volume 2.77920E+05 ppm1 8.580 ppm2 1.220
ASSI { 224} (resid 71 and name HN) (resid 70 and name HB2) 2.984 0.815 1.298 peak 224 weight 1.00000E+00 volume 1.26910E+05 ppm1 8.372 ppm2 4.282
ASSI { 225} (resid 71 and name HN) (resid 70 and name HB1) 2.361 0.461 2.236 peak 225 weight 1.00000E+00 volume 4.61500E+05 ppm1 8.371 ppm2 4.105
!increased bound 2A
ASSI { 223} (resid 71 and name HB) (resid 71 and name HN) 1.962 0.162 2.196 peak 223 weight 1.00000E+00 volume 1.21272E+06 ppm1 8.372 ppm2 4.475
ASSI { 226} (resid 71 and name HN) (resid 71 and name HA) 2.513 0.674 1.751 peak 226 weight 1.00000E+00 volume 1.83867E+05 ppm1 8.370 ppm2 3.793
ASSI { 227} (resid 71 and name HG2#) (resid 71 and name HN) 2.131 0.331 1.713 peak 227 weight 1.00000E+00 volume 6.35742E+05 ppm1 8.371 ppm2 1.206
ASSI { 838} (resid 71 and name HB) (resid 72 and name HN) 2.992 0.818 1.299 peak 838 weight 1.00000E+00 volume 7.02182E+05 ppm1 8.485 ppm2 4.559
ASSI { 207} (resid 71 and name HB) (resid 73 and name HN) 2.811 0.763 0.281 peak 207 weight 1.00000E+00 volume 1.02009E+06 ppm1 8.735 ppm2 4.496
ASSI { 222} (resid 72 and name HN) (resid 66 and name HA) 3.214 0.884 1.821 peak 222 weight 1.00000E+00 volume 4.56934E+05 ppm1 8.490 ppm2 4.973
OR { 222} (resid 72 and name HN) (resid 46 and name HA2)
ASSI { 218} (resid 72 and name HN) (resid 72 and name HB) 3.113 0.854 0.311 peak 218 weight 1.00000E+00 volume 1.29425E+04 ppm1 8.490 ppm2 2.107
ASSI { 839} (resid 72 and name HG1#) (resid 72 and name HN) 2.126 0.326 1.213 peak 839 weight 1.00000E+00 volume 6.10944E+04 ppm1 8.482 ppm2 1.186
ASSI { 840} (resid 72 and name HG2#) (resid 72 and name HN) 2.172 0.372 0.717 peak 840 weight 1.00000E+00 volume -1.52551E+04 ppm1 8.487 ppm2 1.010
ASSI { 208} (resid 73 and name HN) (resid 71 and name HG2#) 2.222 0.322 2.722 peak 208 weight 1.00000E+00 volume 4.18774E+06 ppm1 8.737 ppm2 1.184
ASSI { 212} (resid 73 and name HN) (resid 71 and name HN) 3.212 0.884 1.821 peak 212 weight 1.00000E+00 volume 4.58460E+05 ppm1 8.731 ppm2 8.308
ASSI { 215} (resid 73 and name HA1) (resid 72 and name HN) 2.004 0.124 0.200 peak 215 weight 1.00000E+00 volume -2.24215E+04 ppm1 8.488 ppm2 3.837
OR { 215} (resid 72 and name HN) (resid 72 and name HA)
!ASSI { 216} (resid 73 and name HA2) (resid 72 and name HN) 4.034 1.210 0.403 peak 216 weight 1.00000E+00 volume 3.09634E+04 ppm1 8.488 ppm2 3.557
ASSI { 837} (resid 73 and name HN) (resid 72 and name HN) 2.926 0.798 1.793 peak 837 weight 1.00000E+00 volume 8.02389E+05 ppm1 8.738 ppm2 8.475
ASSI { 201} (resid 73 and name HA2) (resid 73 and name HN) 2.998 0.819 0.300 peak 201 weight 1.00000E+00 volume 6.93319E+05 ppm1 8.730 ppm2 3.587
ASSI { 204} (resid 73 and name HA1) (resid 73 and name HN) 1.910 0.02 0.191 peak 204 weight 1.00000E+00 volume 1.03755E+07 ppm1 8.735 ppm2 3.855
ASSI { 186} (resid 73 and name HA1) (resid 74 and name HN) 2.567 0.62 0.257 peak 186 weight 1.00000E+00 volume -9.72273E+02 ppm1 7.416 ppm2 3.879
!increased 1A
ASSI { 263} (resid 73 and name HA1) (resid 75 and name HN) 2.517 0.575 1.252 peak 263 weight 1.00000E+00 volume 1.97907E+06 ppm1 7.787 ppm2 3.874
!increased 2A
ASSI { 889} (resid 73 and name HA1) (resid 76 and name HN) 2.566 0.59 2.257 peak 889 weight 1.00000E+00 volume 2.69424E+04 ppm1 8.337 ppm2 3.872
!resid 64 and name HA for 194 and 195
ASSI { 194} (resid 74 and name HD22) (resid 74 and name HA) 6.000 1.72 1.5 peak 194 weight 1.00000E+00 volume 1.07232E+04 ppm1 6.915 ppm2 4.673
ASSI { 195} (resid 74 and name HD21) (resid 74 and name HA) 5.266 1.5 2.027 peak 195 weight 1.00000E+00 volume -2.36039E+04 ppm1 7.609 ppm2 4.653
ASSI { 187} (resid 74 and name HN) (resid 71 and name HB) 2.805 0.762 0.281 peak 187 weight 1.00000E+00 volume 1.03296E+06 ppm1 7.415 ppm2 4.494
ASSI { 832} (resid 74 and name HN) (resid 71 and name HN) 3.461 0.958 1.846 peak 832 weight 1.00000E+00 volume -1.60012E+03 ppm1 7.428 ppm2 8.404
ASSI { 189} (resid 74 and name HN) (resid 73 and name HN) 3.030 0.829 1.803 peak 189 weight 1.00000E+00 volume 6.50428E+05 ppm1 7.419 ppm2 8.767
ASSI { 209} (resid 74 and name HN) (resid 73 and name HN) 2.929 0.799 1.793 peak 209 weight 1.00000E+00 volume 7.97488E+05 ppm1 8.734 ppm2 7.406
ASSI { 185} (resid 74 and name HN) (resid 74 and name HB2) 2.292 0.492 1.229 peak 185 weight 1.00000E+00 volume -3.03347E+04 ppm1 7.417 ppm2 3.010
ASSI { 188} (resid 74 and name HN) (resid 74 and name HA) 3.478 0.963 1.848 peak 188 weight 1.00000E+00 volume 2.84561E+05 ppm1 7.417 ppm2 4.735
ASSI { 192} (resid 74 and name HD21) (resid 74 and name HD22) 1.800 0.00 0.174 peak 192 weight 1.00000E+00 volume 1.05171E+06 ppm1 7.608 ppm2 6.934
ASSI { 193} (resid 74 and name HD21) (resid 74 and name HD22) 1.800 0.00 0.172 peak 193 weight 1.00000E+00 volume 1.00371E+06 ppm1 6.917 ppm2 7.586
ASSI { 262} (resid 74 and name HN) (resid 75 and name HN) 2.446 0.646 1.745 peak 262 weight 1.00000E+00 volume 2.35309E+06 ppm1 7.786 ppm2 7.399
ASSI { 264} (resid 74 and name HB2) (resid 75 and name HN) 2.451 0.651 1.245 peak 264 weight 1.00000E+00 volume 2.32192E+06 ppm1 7.788 ppm2 3.007
ASSI { 253} (resid 74 and name HA) (resid 78 and name HN) 2.717 0.735 1.772 peak 253 weight 1.00000E+00 volume 1.25214E+06 ppm1 7.996 ppm2 4.716
ASSI { 265} (resid 75 and name HG12) (resid 75 and name HN) 2.425 0.625 1.243 peak 265 weight 1.00000E+00 volume 2.47339E+06 ppm1 7.789 ppm2 1.782
ASSI { 266} (resid 75 and name HB) (resid 75 and name HN) 2.410 0.61 0.241 peak 266 weight 1.00000E+00 volume 2.02001E+05 ppm1 7.791 ppm2 1.465
ASSI { 267} (resid 75 and name HG11) (resid 75 and name HN) 2.408 0.608 1.241 peak 267 weight 1.00000E+00 volume 1.61629E+05 ppm1 7.785 ppm2 1.008
ASSI { 268} (resid 75 and name HD1#) (resid 75 and name HN) 2.902 0.791 1.79 peak 268 weight 1.00000E+00 volume 9.08120E+04 ppm1 7.790 ppm2 0.831
!resid 72 and name HG1#; resid 27 and name HD2#
ASSI { 174} (resid 76 and name HN) (resid 72 and name HG1#) 2.890 0.787 2.289 peak 174 weight 1.00000E+00 volume 8.65083E+05 ppm1 8.338 ppm2 1.124
ASSI { 828} (resid 76 and name HN) (resid 74 and name HN) 2.449 0.649 1.745 peak 828 weight 1.00000E+00 volume 2.33250E+06 ppm1 8.339 ppm2 7.429
ASSI { 173} (resid 76 and name HN) (resid 75 and name HB) 2.328 0.528 0.233 peak 173 weight 1.00000E+00 volume 3.16458E+06 ppm1 8.341 ppm2 1.467
ASSI { 829} (resid 76 and name HN) (resid 75 and name HN) 2.533 0.68 1.753 peak 829 weight 1.00000E+00 volume 1.90480E+06 ppm1 8.338 ppm2 7.756
ASSI { 830} (resid 76 and name HN) (resid 75 and name HN) 2.534 0.68 1.753 peak 830 weight 1.00000E+00 volume 1.61060E+05 ppm1 7.783 ppm2 8.381
ASSI { 888} (resid 76 and name HN) (resid 76 and name HB2) 1.966 0.166 1.197 peak 888 weight 1.00000E+00 volume 1.14505E+05 ppm1 8.336 ppm2 3.585
ASSI { 155} (resid 77 and name HN) (resid 73 and name HA2) 2.486 0.566 2.249 peak 155 weight 1.00000E+00 volume 2.67377E+05 ppm1 7.438 ppm2 3.569
ASSI { 156} (resid 77 and name HN) (resid 76 and name HA) 2.403 0.603 1.74 peak 156 weight 1.00000E+00 volume 2.61641E+06 ppm1 7.440 ppm2 4.470
ASSI { 154} (resid 77 and name HN) (resid 77 and name HB2) 2.077 0.277 1.208 peak 154 weight 1.00000E+00 volume 6.93810E+05 ppm1 7.438 ppm2 2.930
ASSI { 163} (resid 77 and name HD21) (resid 77 and name HD22) 2.159 0.359 0.216 peak 163 weight 1.00000E+00 volume 4.97322E+06 ppm1 7.789 ppm2 6.852
ASSI { 166} (resid 77 and name HB2) (resid 77 and name HD21) 2.641 0.712 1.264 peak 166 weight 1.00000E+00 volume 1.48450E+06 ppm1 7.791 ppm2 2.883
ASSI { 168} (resid 77 and name HB2) (resid 77 and name HD22) 3.540 0.982 1.354 peak 168 weight 1.00000E+00 volume 2.55955E+05 ppm1 6.836 ppm2 2.932
ASSI { 256} (resid 78 and name HA) (resid 78 and name HN) 2.477 0.663 1.748 peak 256 weight 1.00000E+00 volume 2.49112E+05 ppm1 7.995 ppm2 4.219
!resid 79 and name HB. Increased bound 2A
ASSI { 258} (resid 78 and name HN) (resid 75 and name HB) 2.686 0.726 2.269 peak 258 weight 1.00000E+00 volume 1.34075E+06 ppm1 7.997 ppm2 1.458
ASSI { 257} (resid 78 and name HN) (resid 81 and name HD2) 2.278 0.478 2.228 peak 257 weight 1.00000E+00 volume 3.60220E+06 ppm1 7.997 ppm2 1.731
!resid 79 and name HB. Bound increased by 1A. resid 82 and name HB1.
!ASSI { 543} (resid 85 and name HG1) (resid 36 and name HN) 3.193 0.958 1.319 peak 543 weight 1.00000E+00 volume 4.74698E+05 ppm1 8.537 ppm2 1.383
ASSI { 529} (resid 79 and name HB) (resid 38 and name HN) 3.763 1.049 0.376 peak 529 weight 1.00000E+00 volume 1.77405E+05 ppm1 9.455 ppm2 1.354
ASSI { 531} (resid 79 and name HG2#) (resid 38 and name HN) 6.000 1.72 1.5 peak 531 weight 1.00000E+00 volume 4.82625E+04 ppm1 9.450 ppm2 0.563
ASSI { 145} (resid 79 and name HN) (resid 78 and name HB1) 3.074 0.842 1.307 peak 145 weight 1.00000E+00 volume 5.96868E+05 ppm1 8.010 ppm2 2.283
ASSI { 148} (resid 79 and name HN) (resid 78 and name HA) 3.523 0.977 1.852 peak 148 weight 1.00000E+00 volume 8.05653E+04 ppm1 8.013 ppm2 4.197
ASSI { 142} (resid 79 and name HG11) (resid 79 and name HN) 2.567 0.69 1.257 peak 142 weight 1.00000E+00 volume 1.76030E+06 ppm1 8.012 ppm2 0.295
ASSI { 143} (resid 79 and name HN) (resid 79 and name HG2#) 2.511 0.673 1.751 peak 143 weight 1.00000E+00 volume 2.00898E+06 ppm1 8.010 ppm2 0.451
ASSI { 144} (resid 79 and name HG12) (resid 79 and name HN) 2.143 0.343 1.214 peak 144 weight 1.00000E+00 volume 5.19440E+06 ppm1 8.013 ppm2 1.488
ASSI { 146} (resid 79 and name HN) (resid 79 and name HA) 2.377 0.577 1.738 peak 146 weight 1.00000E+00 volume 2.79408E+06 ppm1 8.009 ppm2 3.020
ASSI { 126} (resid 80 and name HN) (resid 38 and name HB#) 3.556 0.987 1.856 peak 126 weight 1.00000E+00 volume 6.46966E+04 ppm1 8.119 ppm2 1.104
ASSI { 523} (resid 80 and name HD21) (resid 38 and name HN) 3.361 0.928 0.336 peak 523 weight 1.00000E+00 volume 3.49000E+05 ppm1 9.452 ppm2 7.767
ASSI { 532} (resid 80 and name HD22) (resid 38 and name HN) 4.423 1.247 0.442 peak 532 weight 1.00000E+00 volume 5.06122E+04 ppm1 9.456 ppm2 7.230
ASSI { 121} (resid 80 and name HN) (resid 77 and name HA) 4.340 1.222 1.934 peak 121 weight 1.00000E+00 volume 8.92827E+04 ppm1 8.118 ppm2 4.387
ASSI { 120} (resid 80 and name HN) (resid 80 and name HA) 2.477 0.663 1.748 peak 120 weight 1.00000E+00 volume 2.11535E+05 ppm1 8.117 ppm2 4.659
ASSI { 123} (resid 80 and name HN) (resid 80 and name HB2) 2.127 0.327 1.213 peak 123 weight 1.00000E+00 volume 5.43239E+06 ppm1 8.116 ppm2 2.836
ASSI { 130} (resid 80 and name HD21) (resid 80 and name HD22) 2.154 0.354 0.215 peak 130 weight 1.00000E+00 volume 5.03844E+06 ppm1 7.814 ppm2 7.205
ASSI { 131} (resid 80 and name HD21) (resid 80 and name HD22) 2.053 0.253 0.205 peak 131 weight 1.00000E+00 volume 6.71787E+06 ppm1 7.217 ppm2 7.772
ASSI { 136} (resid 80 and name HB2) (resid 80 and name HD22) 2.464 0.659 1.246 peak 136 weight 1.00000E+00 volume 3.29975E+05 ppm1 7.222 ppm2 2.837
ASSI { 137} (resid 80 and name HB2) (resid 80 and name HD21) 2.743 0.743 1.274 peak 137 weight 1.00000E+00 volume 2.27308E+05 ppm1 7.816 ppm2 2.843
ASSI { 886} (resid 80 and name HN) (resid 80 and name HB1) 2.124 0.324 1.212 peak 886 weight 1.00000E+00 volume 2.94634E+05 ppm1 8.117 ppm2 2.967
ASSI { 124} (resid 80 and name HN) (resid 81 and name HG2) 2.392 0.592 1.239 peak 124 weight 1.00000E+00 volume 2.70550E+05 ppm1 8.116 ppm2 1.463
OR { 124} (resid 80 and name HN) (resid 79 and name HG12)
ASSI { 884} (resid 80 and name HB2) (resid 81 and name HN) 3.078 0.843 1.308 peak 884 weight 1.00000E+00 volume 2.86877E+05 ppm1 7.868 ppm2 2.848
!resid 82 and name HG
ASSI { 128} (resid 80 and name HN) (resid 79 and name HG2#) 2.822 0.766 1.282 peak 128 weight 1.00000E+00 volume 1.49568E+05 ppm1 8.119 ppm2 0.586
ASSI { 122} (resid 81 and name HA) (resid 80 and name HN) 3.312 0.914 1.831 peak 122 weight 1.00000E+00 volume 6.79364E+04 ppm1 8.117 ppm2 4.208
ASSI { 882} (resid 81 and name HG2) (resid 81 and name HN) 2.886 0.786 1.289 peak 882 weight 1.00000E+00 volume 2.93305E+05 ppm1 7.869 ppm2 1.561
ASSI { 883} (resid 81 and name HB2) (resid 81 and name HN) 2.350 0.55 1.235 peak 883 weight 1.00000E+00 volume 9.18814E+05 ppm1 7.866 ppm2 1.923
ASSI { 885} (resid 81 and name HA) (resid 81 and name HN) 2.680 0.724 1.768 peak 885 weight 1.00000E+00 volume 6.00162E+05 ppm1 7.867 ppm2 4.197
ASSI { 119} (resid 82 and name HN) (resid 80 and name HN) 2.701 0.73 1.77 peak 119 weight 1.00000E+00 volume 1.29757E+06 ppm1 8.115 ppm2 7.301
ASSI { 106} (resid 82 and name HN) (resid 82 and name HA) 2.437 0.637 1.744 peak 106 weight 1.00000E+00 volume 5.46736E+05 ppm1 7.320 ppm2 4.120
ASSI { 878} (resid 82 and name HN) (resid 82 and name HG) 3.056 0.837 0.306 peak 878 weight 1.00000E+00 volume 6.18598E+05 ppm1 7.322 ppm2 0.641
ASSI { 879} (resid 82 and name HN) (resid 82 and name HD1#) 2.783 0.755 3.578 peak 879 weight 1.00000E+00 volume 1.08417E+06 ppm1 7.323 ppm2 0.917
ASSI { 880} (resid 82 and name HB2) (resid 82 and name HN) 2.680 0.724 1.268 peak 880 weight 1.00000E+00 volume 4.55743E+05 ppm1 7.321 ppm2 1.390
ASSI { 881} (resid 82 and name HB1) (resid 82 and name HN) 2.058 0.258 1.206 peak 881 weight 1.00000E+00 volume 1.49865E+06 ppm1 7.321 ppm2 1.753
ASSI { 100} (resid 83 and name HD21) (resid 36 and name HA) 3.643 1.013 1.864 peak 100 weight 1.00000E+00 volume 6.24094E+04 ppm1 7.370 ppm2 4.756
ASSI { 101} (resid 83 and name HD22) (resid 36 and name HA) 2.992 0.818 1.799 peak 101 weight 1.00000E+00 volume 1.53007E+05 ppm1 6.645 ppm2 4.750
ASSI { 90} (resid 83 and name HN) (resid 81 and name HA) 3.510 0.973 1.851 peak 90 weight 1.00000E+00 volume 2.69404E+05 ppm1 7.516 ppm2 4.176
ASSI { 86} (resid 83 and name HN) (resid 82 and name HB2) 4.344 1.223 1.434 peak 86 weight 1.00000E+00 volume 7.49698E+04 ppm1 7.514 ppm2 1.397
ASSI { 88} (resid 83 and name HN) (resid 83 and name HB1) 3.063 0.839 1.306 peak 88 weight 1.00000E+00 volume 6.10213E+05 ppm1 7.515 ppm2 2.650
ASSI { 89} (resid 83 and name HN) (resid 83 and name HB2) 2.959 0.808 1.296 peak 89 weight 1.00000E+00 volume 7.49628E+05 ppm1 7.515 ppm2 3.026
ASSI { 91} (resid 83 and name HN) (resid 83 and name HA) 2.152 0.352 1.715 peak 91 weight 1.00000E+00 volume 3.01466E+04 ppm1 7.516 ppm2 4.400
ASSI { 97} (resid 83 and name HD21) (resid 83 and name HD22) 1.840 0.04 0.184 peak 97 weight 1.00000E+00 volume 6.55249E+05 ppm1 7.370 ppm2 6.621
ASSI { 99} (resid 83 and name HD21) (resid 83 and name HD22) 1.955 0.155 0.196 peak 99 weight 1.00000E+00 volume 5.05781E+05 ppm1 6.633 ppm2 7.382
!inc bound 2A
ASSI { 87} (resid 83 and name HN) (resid 84 and name HB) 2.947 0.804 2.295 peak 87 weight 1.00000E+00 volume 1.25524E+03 ppm1 7.514 ppm2 1.828
OR { 87} (resid 83 and name HN) (resid 81 and name HB2)
ASSI { 876} (resid 84 and name HN) (resid 36 and name HG) 2.592 0.698 2.259 peak 876 weight 1.00000E+00 volume 2.24731E+04 ppm1 9.178 ppm2 0.829
ASSI { 76} (resid 84 and name HN) (resid 83 and name HN) 3.810 1.063 1.881 peak 76 weight 1.00000E+00 volume 1.64563E+05 ppm1 9.176 ppm2 7.502
ASSI { 79} (resid 84 and name HN) (resid 83 and name HA) 3.003 0.821 1.8 peak 79 weight 1.00000E+00 volume 6.86350E+05 ppm1 9.178 ppm2 4.400
ASSI { 96} (resid 84 and name HN) (resid 83 and name HN) 3.871 1.081 1.887 peak 96 weight 1.00000E+00 volume 1.73772E+02 ppm1 7.519 ppm2 9.212
ASSI { 81} (resid 84 and name HA) (resid 84 and name HN) 3.196 0.879 1.82 peak 81 weight 1.00000E+00 volume 4.72340E+05 ppm1 9.177 ppm2 3.769
ASSI { 82} (resid 84 and name HN) (resid 84 and name HB) 2.601 0.7 0.260 peak 82 weight 1.00000E+00 volume 5.04893E+04 ppm1 9.176 ppm2 1.828
ASSI { 83} (resid 84 and name HN) (resid 84 and name HG12) 2.812 0.764 1.281 peak 83 weight 1.00000E+00 volume -4.38941E+04 ppm1 9.176 ppm2 1.661
ASSI { 84} (resid 84 and name HN) (resid 84 and name HG11) 2.462 0.659 1.246 peak 84 weight 1.00000E+00 volume 1.85581E+05 ppm1 9.176 ppm2 1.001
ASSI { 548} (resid 85 and name HB2) (resid 35 and name HN) 4.198 1.179 1.42 peak 548 weight 1.00000E+00 volume 9.20008E+04 ppm1 7.708 ppm2 1.750
ASSI { 547} (resid 85 and name HA) (resid 36 and name HN) 3.138 0.861 1.814 peak 547 weight 1.00000E+00 volume 5.27448E+05 ppm1 8.540 ppm2 5.336
OR { 547} (resid 31 and name HA) (resid 36 and name HN)
ASSI { 73} (resid 85 and name HN) (resid 84 and name HA) 2.308 0.508 1.731 peak 73 weight 1.00000E+00 volume 3.32693E+06 ppm1 8.218 ppm2 3.751
ASSI { 818} (resid 85 and name HN) (resid 84 and name HG2#) 2.806 0.762 1.781 peak 818 weight 1.00000E+00 volume 1.03258E+06 ppm1 8.219 ppm2 0.824
ASSI { 71} (resid 85 and name HN) (resid 85 and name HD2) 3.182 0.875 1.318 peak 71 weight 1.00000E+00 volume 4.84617E+05 ppm1 8.218 ppm2 1.554
ASSI { 72} (resid 85 and name HB2) (resid 85 and name HN) 2.499 0.67 1.25 peak 72 weight 1.00000E+00 volume 2.06814E+06 ppm1 8.219 ppm2 1.799
ASSI { 74} (resid 85 and name HA) (resid 85 and name HN) 3.028 0.828 1.803 peak 74 weight 1.00000E+00 volume 6.53274E+05 ppm1 8.216 ppm2 5.282
!ASSI { 567} (resid 86 and name HA2) (resid 34 and name HD22) 4.035 1.210 0.403 peak 567 weight 1.00000E+00 volume -1.16701E+05 ppm1 7.678 ppm2 4.299
!ASSI { 568} (resid 86 and name HA2) (resid 34 and name HD21) 5.349 1.605 0.535 peak 568 weight 1.00000E+00 volume 2.14846E+04 ppm1 6.915 ppm2 4.309
!resid 59 and name HB2; resid 32 and name HB2; finally removed.
!ASSI { 65} (resid 86 and name HN) (resid 34 and name HB2) 3.401 1.020 1.34 peak 65 weight 1.00000E+00 volume 3.25173E+05 ppm1 8.227 ppm2 2.822
!ASSI { 66} (resid 86 and name HN) (resid 87 and name HB2) 2.994 0.898 1.299 !restraint manually added from CCPN data
ASSI { 62} (resid 86 and name HN) (resid 85 and name HA) 2.494 0.668 1.749 peak 62 weight 1.00000E+00 volume -1.28011E+04 ppm1 8.228 ppm2 5.284
ASSI { 67} (resid 86 and name HN) (resid 85 and name HB2) 2.994 0.818 1.299 peak 67 weight 1.00000E+00 volume 6.99584E+05 ppm1 8.229 ppm2 1.740
ASSI { 63} (resid 86 and name HN) (resid 86 and name HA2) 2.958 0.808 0.296 peak 63 weight 1.00000E+00 volume -1.24005E+04 ppm1 8.227 ppm2 4.344
ASSI { 64} (resid 86 and name HN) (resid 86 and name HA1) 2.992 0.818 0.299 peak 64 weight 1.00000E+00 volume 7.01334E+05 ppm1 8.229 ppm2 3.660
!resid 87 and name HG2
ASSI { 817} (resid 89 and name HG11) (resid 86 and name HN) 3.330 0.919 1.333 peak 817 weight 1.00000E+00 volume 3.69289E+05 ppm1 8.231 ppm2 0.804
!increased bound 2A
!ASSI { 57} (resid 88 and name HN) (resid 58 and name HB) 2.722 0.817 2.300 peak 57 weight 1.00000E+00 volume 3.46712E+05 ppm1 8.475 ppm2 2.033
ASSI { 59} (resid 88 and name HN) (resid 87 and name HB2) 3.294 0.908 1.329 peak 59 weight 1.00000E+00 volume 9.92728E+04 ppm1 8.475 ppm2 1.821
ASSI { 60} (resid 88 and name HN) (resid 87 and name HB1) 3.280 0.904 1.328 peak 60 weight 1.00000E+00 volume 1.36276E+05 ppm1 8.473 ppm2 1.655
ASSI { 61} (resid 88 and name HN) (resid 87 and name HG2) 2.705 0.731 1.27 peak 61 weight 1.00000E+00 volume 2.25673E+05 ppm1 8.475 ppm2 0.736
ASSI { 53} (resid 88 and name HN) (resid 88 and name HA) 2.060 0.16 1.706 peak 53 weight 1.00000E+00 volume 6.57944E+06 ppm1 8.472 ppm2 4.664
ASSI { 972} (resid 88 and name HN) (resid 88 and name HB2) 2.160 0.26 1.216 peak 972 weight 1.00000E+00 volume 6.28771E+05 ppm1 8.475 ppm2 3.090
ASSI { 48} (resid 89 and name HN) (resid 58 and name HA) 3.398 0.939 1.84 peak 48 weight 1.00000E+00 volume -1.02844E+04 ppm1 8.729 ppm2 4.719
ASSI { 50} (resid 89 and name HA) (resid 89 and name HN) 3.640 1.012 1.864 peak 50 weight 1.00000E+00 volume 2.16627E+05 ppm1 8.727 ppm2 5.111
ASSI { 51} (resid 89 and name HB) (resid 89 and name HN) 2.480 0.664 0.248 peak 51 weight 1.00000E+00 volume 2.16534E+06 ppm1 8.732 ppm2 1.729
ASSI { 814} (resid 89 and name HN) (resid 89 and name HG12) 2.820 0.766 1.282 peak 814 weight 1.00000E+00 volume 1.00148E+06 ppm1 8.723 ppm2 0.862
ASSI { 928} (resid 90 and name HB1) (resid 57 and name HN) 3.530 0.979 1.353 peak 928 weight 1.00000E+00 volume 2.60364E+05 ppm1 9.750 ppm2 1.916
OR { 928} (resid 57 and name HN) (resid 56 and name HB)
ASSI { 812} (resid 90 and name HN) (resid 58 and name HN) 2.787 0.756 1.779 peak 812 weight 1.00000E+00 volume 1.07389E+06 ppm1 9.493 ppm2 9.160
ASSI { 40} (resid 90 and name HN) (resid 89 and name HA) 2.437 0.637 1.744 peak 40 weight 1.00000E+00 volume 2.40320E+06 ppm1 9.490 ppm2 5.120
ASSI { 44} (resid 90 and name HN) (resid 89 and name HB) 4.461 1.258 0.446 peak 44 weight 1.00000E+00 volume 6.38460E+04 ppm1 9.486 ppm2 1.736
ASSI { 813} (resid 90 and name HN) (resid 89 and name HG12) 2.771 0.751 1.277 peak 813 weight 1.00000E+00 volume 1.11276E+06 ppm1 9.493 ppm2 0.858
ASSI { 46} (resid 90 and name HN) (resid 90 and name HB2) 2.854 0.776 1.285 peak 46 weight 1.00000E+00 volume 9.31431E+05 ppm1 9.490 ppm2 2.015
ASSI { 33} (resid 91 and name HN) (resid 56 and name HA) 2.285 0.485 1.729 peak 33 weight 1.00000E+00 volume -3.78088E+03 ppm1 8.762 ppm2 4.832
ASSI { 37} (resid 91 and name HN) (resid 56 and name HG12) 2.968 0.81 2.297 peak 37 weight 1.00000E+00 volume 7.37316E+05 ppm1 8.763 ppm2 1.194
!resid 56 and name HD1#
ASSI { 39} (resid 91 and name HN) (resid 91 and name HD1#) 3.313 0.914 1.831 peak 39 weight 1.00000E+00 volume 3.80966E+05 ppm1 8.764 ppm2 0.901
ASSI { 32} (resid 91 and name HA) (resid 91 and name HN) 4.008 1.122 1.901 peak 32 weight 1.00000E+00 volume 8.14612E+03 ppm1 8.766 ppm2 5.585
ASSI { 811} (resid 91 and name HN) (resid 91 and name HG12) 3.399 0.94 1.34 peak 811 weight 1.00000E+00 volume 3.26567E+05 ppm1 8.758 ppm2 1.678
ASSI { 868} (resid 91 and name HN) (resid 91 and name HB) 2.609 0.703 0.261 peak 868 weight 1.00000E+00 volume 1.59664E+06 ppm1 8.763 ppm2 2.021
!increased bound 1A
ASSI { 30} (resid 92 and name HN) (resid 54 and name HZ2) 2.708 0.732 2.271 peak 30 weight 1.00000E+00 volume 1.14785E+05 ppm1 9.124 ppm2 7.135
ASSI { 936} (resid 92 and name HN) (resid 55 and name HN) 2.622 0.707 1.762 peak 936 weight 1.00000E+00 volume 1.55021E+06 ppm1 9.558 ppm2 9.116
ASSI { 944} (resid 92 and name HG1) (resid 55 and name HN) 2.927 0.798 2.293 peak 944 weight 1.00000E+00 volume 8.00462E+05 ppm1 9.560 ppm2 1.187
ASSI { 809} (resid 92 and name HN) (resid 56 and name HN) 3.099 0.85 1.81 peak 809 weight 1.00000E+00 volume 5.68147E+05 ppm1 9.124 ppm2 8.691
ASSI { 29} (resid 92 and name HN) (resid 91 and name HA) 2.156 0.356 1.716 peak 29 weight 1.00000E+00 volume 7.22518E+05 ppm1 9.123 ppm2 5.572
ASSI { 26} (resid 92 and name HN) (resid 92 and name HD2) 2.222 0.422 1.222 peak 26 weight 1.00000E+00 volume 3.26173E+05 ppm1 9.123 ppm2 1.196
ASSI { 28} (resid 92 and name HA) (resid 92 and name HN) 2.720 0.736 1.772 peak 28 weight 1.00000E+00 volume 2.19082E+05 ppm1 9.122 ppm2 5.021
ASSI { 867} (resid 93 and name HN) (resid 54 and name HZ2) 3.075 0.843 0.308 peak 867 weight 1.00000E+00 volume 5.95187E+05 ppm1 8.219 ppm2 7.084
ASSI { 941} (resid 93 and name HA) (resid 55 and name HN) 2.989 0.817 1.799 peak 941 weight 1.00000E+00 volume 1.03411E+05 ppm1 9.559 ppm2 3.717
ASSI { 18} (resid 93 and name HN) (resid 92 and name HG2) 3.158 0.868 1.316 peak 18 weight 1.00000E+00 volume 5.07265E+05 ppm1 8.218 ppm2 1.277
ASSI { 20} (resid 93 and name HN) (resid 92 and name HB2) 2.312 0.512 1.231 peak 20 weight 1.00000E+00 volume 5.60714E+04 ppm1 8.221 ppm2 1.741
ASSI { 24} (resid 93 and name HN) (resid 92 and name HA) 2.096 0.296 1.71 peak 24 weight 1.00000E+00 volume 5.93481E+06 ppm1 8.218 ppm2 5.026
ASSI { 17} (resid 93 and name HN) (resid 93 and name HG2) 2.022 0.222 1.202 peak 17 weight 1.00000E+00 volume 7.37538E+06 ppm1 8.219 ppm2 1.019
ASSI { 19} (resid 93 and name HN) (resid 93 and name HB2) 2.440 0.64 1.244 peak 19 weight 1.00000E+00 volume 2.38315E+06 ppm1 8.221 ppm2 1.559
ASSI { 808} (resid 93 and name HA) (resid 93 and name HN) 2.751 0.745 1.775 peak 808 weight 1.00000E+00 volume 1.16111E+06 ppm1 8.219 ppm2 3.739
ASSI { 806} (resid 94 and name HN) (resid 54 and name HA) 3.812 1.064 1.881 peak 806 weight 1.00000E+00 volume 1.78153E+05 ppm1 7.800 ppm2 4.662
ASSI { 945} (resid 94 and name HG2#) (resid 55 and name HN) 2.530 0.679 1.753 peak 945 weight 1.00000E+00 volume 1.92007E+06 ppm1 9.559 ppm2 0.916
ASSI { 946} (resid 94 and name HD1#) (resid 55 and name HN) 3.007 0.822 1.801 peak 946 weight 1.00000E+00 volume 1.42855E+05 ppm1 9.559 ppm2 0.727
ASSI { 15} (resid 94 and name HN) (resid 93 and name HA) 2.083 0.283 1.708 peak 15 weight 1.00000E+00 volume 6.15582E+06 ppm1 7.800 ppm2 3.663
ASSI { 9} (resid 94 and name HN) (resid 94 and name HG2#) 2.558 0.687 1.756 peak 9 weight 1.00000E+00 volume 2.37386E+05 ppm1 7.802 ppm2 0.920
ASSI { 10} (resid 94 and name HN) (resid 94 and name HG12) 2.267 0.467 1.227 peak 10 weight 1.00000E+00 volume 3.70818E+06 ppm1 7.800 ppm2 1.100
ASSI { 13} (resid 94 and name HN) (resid 94 and name HD1#) 2.345 0.545 1.735 peak 13 weight 1.00000E+00 volume 3.02672E+06 ppm1 7.799 ppm2 0.682
!!!!!!!!!!!!!
!!C13 NOES !!
!!!!!!!!!!!!!
ASSI { 1278} (resid 10 and name HA) (resid 10 and name HB2) 2.455 0.575 1.245 peak 1278 weight 1.00000E+00 volume 6.68121E+05 ppm1 2.846 ppm2 4.701
ASSI { 1279} (resid 10 and name HA) (resid 10 and name HB2) 2.438 0.558 1.244 peak 1279 weight 1.00000E+00 volume 4.82512E+04 ppm1 2.882 ppm2 4.707
ASSI { 1866} (resid 10 and name HA) (resid 10 and name HB2) 2.341 0.461 1.234 peak 1866 weight 1.00000E+00 volume 7.08605E+04 ppm1 4.676 ppm2 2.852
ASSI { 1863} (resid 11 and name HB2) (resid 12 and name HA) 2.324 0.344 1.232 peak 1863 weight 1.00000E+00 volume 9.27763E+05 ppm1 4.451 ppm2 2.901
ASSI { 1275} (resid 12 and name HB1) (resid 12 and name HA) 2.474 0.582 1.247 peak 1275 weight 1.00000E+00 volume 6.36975E+05 ppm1 4.237 ppm2 4.462
ASSI { 1276} (resid 12 and name HB2) (resid 12 and name HA) 2.284 0.404 1.228 peak 1276 weight 1.00000E+00 volume 1.02811E+06 ppm1 4.175 ppm2 4.465
ASSI { 1862} (resid 12 and name HB2) (resid 12 and name HA) 1.905 0.025 1.19 peak 1862 weight 1.00000E+00 volume 3.05824E+06 ppm1 4.451 ppm2 4.186
ASSI { 1864} (resid 12 and name HB1) (resid 12 and name HA) 3.623 0.927 1.362 peak 1864 weight 1.00000E+00 volume 2.20256E+05 ppm1 4.447 ppm2 4.266
ASSI { 1256} (resid 12 and name HB1) (resid 13 and name HB) 2.454 0.574 1.245 peak 1256 weight 1.00000E+00 volume 6.69167E+05 ppm1 2.030 ppm2 4.332
ASSI { 1271} (resid 12 and name HB1) (resid 13 and name HG2#) 2.915 0.714 2.791 peak 1271 weight 1.00000E+00 volume 2.97855E+04 ppm1 0.723 ppm2 4.297
ASSI { 1860} (resid 12 and name HB1) (resid 13 and name HD1#) 2.835 0.691 3.000 peak 1860 weight 1.00000E+00 volume 2.18216E+04 ppm1 0.675 ppm2 4.284
!resid 12 and name HA. resid 17 and name HA.
ASSI { 1861} (resid 30 and name HA) (resid 13 and name HD1#) 3.222 0.807 1.822 peak 1861 weight 1.00000E+00 volume 1.56442E+04 ppm1 0.673 ppm2 4.486
!resid 12 and name HA
ASSI { 1272} (resid 13 and name HG2#) (resid 30 and name HA) 2.660 0.638 1.766 peak 1272 weight 1.00000E+00 volume 4.12651E+04 ppm1 0.720 ppm2 4.486
ASSI { 1249} (resid 13 and name HG2#) (resid 13 and name HA) 2.382 0.502 1.738 peak 1249 weight 1.00000E+00 volume 7.97225E+04 ppm1 3.751 ppm2 0.715
ASSI { 1251} (resid 13 and name HG12) (resid 13 and name HA) 2.509 0.593 1.251 peak 1251 weight 1.00000E+00 volume 5.86335E+05 ppm1 3.749 ppm2 1.223
ASSI { 1252} (resid 13 and name HG11) (resid 13 and name HA) 2.976 0.733 1.298 peak 1252 weight 1.00000E+00 volume 2.10356E+05 ppm1 3.751 ppm2 1.655
ASSI { 1253} (resid 13 and name HB) (resid 13 and name HA) 2.947 0.724 0.295 peak 1253 weight 1.00000E+00 volume 2.22916E+05 ppm1 3.751 ppm2 2.059
ASSI { 1255} (resid 13 and name HB) (resid 13 and name HA) 2.751 0.665 0.275 peak 1255 weight 1.00000E+00 volume 3.37031E+05 ppm1 2.034 ppm2 3.792
ASSI { 1257} (resid 13 and name HG2#) (resid 13 and name HB) 2.096 0.216 1.71 peak 1257 weight 1.00000E+00 volume 1.72253E+06 ppm1 2.036 ppm2 0.740
ASSI { 1258} (resid 13 and name HG12) (resid 13 and name HB) 2.656 0.637 1.266 peak 1258 weight 1.00000E+00 volume 4.16482E+05 ppm1 2.030 ppm2 1.239
ASSI { 1259} (resid 13 and name HG11) (resid 13 and name HB) 2.597 0.619 1.26 peak 1259 weight 1.00000E+00 volume 4.76596E+05 ppm1 2.032 ppm2 1.622
ASSI { 1260} (resid 13 and name HG12) (resid 13 and name HA) 2.865 0.7 1.287 peak 1260 weight 1.00000E+00 volume 2.52504E+04 ppm1 1.185 ppm2 3.755
ASSI { 1261} (resid 13 and name HG11) (resid 13 and name HA) 2.856 0.697 1.286 peak 1261 weight 1.00000E+00 volume 2.69006E+05 ppm1 1.629 ppm2 3.770
ASSI { 1262} (resid 13 and name HG12) (resid 13 and name HG11) 1.855 0.00 2.186 peak 1262 weight 1.00000E+00 volume 3.58165E+06 ppm1 1.633 ppm2 1.213
ASSI { 1263} (resid 13 and name HG12) (resid 13 and name HG11) 2.172 0.292 2.217 peak 1263 weight 1.00000E+00 volume 1.39216E+06 ppm1 1.185 ppm2 1.675
ASSI { 1264} (resid 13 and name HG12) (resid 13 and name HG2#) 2.494 0.588 2.749 peak 1264 weight 1.00000E+00 volume 5.06028E+04 ppm1 1.184 ppm2 0.724
ASSI { 1265} (resid 13 and name HG11) (resid 13 and name HG2#) 2.278 0.398 2.728 peak 1265 weight 1.00000E+00 volume 6.50246E+04 ppm1 1.634 ppm2 0.720
ASSI { 1266} (resid 13 and name HG2#) (resid 13 and name HB) 2.150 0.27 1.715 peak 1266 weight 1.00000E+00 volume 1.21759E+05 ppm1 0.722 ppm2 2.030
ASSI { 1268} (resid 13 and name HG11) (resid 13 and name HG2#) 2.515 0.594 2.751 peak 1268 weight 1.00000E+00 volume 5.79134E+04 ppm1 0.722 ppm2 1.630
ASSI { 1269} (resid 13 and name HG12) (resid 13 and name HG2#) 2.281 0.401 2.728 peak 1269 weight 1.00000E+00 volume 1.13397E+05 ppm1 0.723 ppm2 1.233
ASSI { 1270} (resid 13 and name HG2#) (resid 13 and name HA) 2.312 0.432 1.731 peak 1270 weight 1.00000E+00 volume 1.22254E+05 ppm1 0.725 ppm2 3.764
ASSI { 1852} (resid 13 and name HG12) (resid 13 and name HD1#) 2.349 0.469 2.735 peak 1852 weight 1.00000E+00 volume 8.22382E+04 ppm1 0.675 ppm2 1.183
ASSI { 1853} (resid 13 and name HG11) (resid 13 and name HD1#) 2.255 0.375 2.726 peak 1853 weight 1.00000E+00 volume 1.00541E+05 ppm1 0.676 ppm2 1.654
ASSI { 1855} (resid 13 and name HB) (resid 13 and name HD1#) 2.546 0.604 1.755 peak 1855 weight 1.00000E+00 volume 4.36772E+04 ppm1 0.676 ppm2 2.048
ASSI { 1859} (resid 13 and name HA) (resid 13 and name HD1#) 2.610 0.623 1.761 peak 1859 weight 1.00000E+00 volume 4.22101E+04 ppm1 0.676 ppm2 3.758
ASSI { 1273} (resid 14 and name HA) (resid 13 and name HG2#) 3.085 0.766 1.809 peak 1273 weight 1.00000E+00 volume 1.69369E+05 ppm1 0.719 ppm2 4.627
OR { 1273} (resid 13 and name HG2#) (resid 11 and name HA)
ASSI { 200} (resid 14 and name HB1) (resid 14 and name HA) 2.212 0.332 1.221 peak 200 weight 1.00000E+00 volume 1.38325E+05 ppm1 4.653 ppm2 2.999
ASSI { 1241} (resid 15 and name HA) (resid 11 and name HB2) 2.744 0.663 2.274 peak 1241 weight 1.00000E+00 volume 1.81982E+04 ppm1 4.177 ppm2 2.935
!bound increased 1A
!ASSI { 1233} (resid 16 and name HG2#) (resid 13 and name HB) 2.635 0.790 2.263 peak 1233 weight 1.00000E+00 volume 4.36573E+05 ppm1 0.900 ppm2 2.014
ASSI { 1250} (resid 16 and name HG2#) (resid 13 and name HA) 2.827 0.688 2.283 peak 1250 weight 1.00000E+00 volume 2.86354E+05 ppm1 3.752 ppm2 0.900
ASSI { 1254} (resid 16 and name HB) (resid 13 and name HA) 2.700 0.65 0.270 peak 1254 weight 1.00000E+00 volume 3.77447E+05 ppm1 3.751 ppm2 2.329
ASSI { 1218} (resid 16 and name HG1#) (resid 16 and name HA) 3.021 0.746 1.302 peak 1218 weight 1.00000E+00 volume 1.92147E+05 ppm1 3.854 ppm2 1.212
ASSI { 1219} (resid 16 and name HG2#) (resid 16 and name HA) 3.119 0.776 0.812 peak 1219 weight 1.00000E+00 volume 1.58570E+05 ppm1 3.851 ppm2 0.908
ASSI { 1220} (resid 16 and name HB) (resid 16 and name HA) 2.367 0.487 0.237 peak 1220 weight 1.00000E+00 volume 8.29856E+05 ppm1 2.301 ppm2 3.817
ASSI { 1221} (resid 16 and name HG1#) (resid 16 and name HB) 2.368 0.488 1.237 peak 1221 weight 1.00000E+00 volume 8.28295E+05 ppm1 2.304 ppm2 1.216
ASSI { 1222} (resid 16 and name HG2#) (resid 16 and name HB) 2.323 0.443 0.732 peak 1222 weight 1.00000E+00 volume 8.03042E+04 ppm1 2.306 ppm2 0.891
ASSI { 1223} (resid 16 and name HG1#) (resid 16 and name HA) 2.107 0.227 1.211 peak 1223 weight 1.00000E+00 volume 1.82741E+05 ppm1 1.206 ppm2 3.839
ASSI { 1226} (resid 16 and name HG1#) (resid 16 and name HB) 2.159 0.279 1.216 peak 1226 weight 1.00000E+00 volume 2.43418E+05 ppm1 1.203 ppm2 2.313
ASSI { 1228} (resid 16 and name HG1#) (resid 16 and name HG2#) 2.006 0.126 1.701 peak 1228 weight 1.00000E+00 volume 2.44642E+05 ppm1 1.203 ppm2 0.888
ASSI { 1231} (resid 16 and name HG2#) (resid 16 and name HA) 2.402 0.522 0.74 peak 1231 weight 1.00000E+00 volume 9.02430E+04 ppm1 0.900 ppm2 3.853
ASSI { 1232} (resid 16 and name HG2#) (resid 16 and name HB) 2.308 0.428 0.731 peak 1232 weight 1.00000E+00 volume 9.67297E+05 ppm1 0.900 ppm2 2.299
ASSI { 1236} (resid 16 and name HG1#) (resid 16 and name HG2#) 2.500 0.59 1.75 peak 1236 weight 1.00000E+00 volume 5.99127E+05 ppm1 0.897 ppm2 1.190
ASSI { 1217} (resid 16 and name HA) (resid 19 and name HG2) 3.290 0.827 1.329 peak 1217 weight 1.00000E+00 volume 1.40414E+04 ppm1 3.851 ppm2 1.900
!resid 19 and name HD2
ASSI { 1227} (resid 16 and name HG1#) (resid 13 and name HB) 2.275 0.395 3.228 peak 1227 weight 1.00000E+00 volume 1.29279E+05 ppm1 1.207 ppm2 2.019
ASSI { 1500} (resid 16 and name HA) (resid 19 and name HG2) 3.322 0.837 1.332 peak 1500 weight 1.00000E+00 volume 1.08723E+05 ppm1 1.890 ppm2 3.833
ASSI { 1501} (resid 16 and name HA) (resid 19 and name HG1) 3.463 0.879 2.346 peak 1501 weight 1.00000E+00 volume 8.47178E+04 ppm1 1.739 ppm2 3.842
ASSI { 1198} (resid 16 and name HG1#) (resid 20 and name HD1#) 2.133 0.253 3.613 peak 1198 weight 1.00000E+00 volume 1.77754E+05 ppm1 0.024 ppm2 1.144
!increased bound 0.5A
ASSI { 1225} (resid 16 and name HG1#) (resid 54 and name HZ3) 2.500 0.59 1.75 peak 1225 weight 1.00000E+00 volume 8.26255E+04 ppm1 1.205 ppm2 6.989
OR { 1225} (resid 16 and name HG1#) (resid 54 and name HH2)
ASSI { 1240} (resid 16 and name HG2#) (resid 54 and name HH2) 2.965 0.729 1.296 peak 1240 weight 1.00000E+00 volume 2.68050E+04 ppm1 0.900 ppm2 6.991
OR { 1240} (resid 16 and name HG2#) (resid 54 and name HZ3)
ASSI { 1239} (resid 17 and name HA) (resid 16 and name HG2#) 3.021 0.746 1.302 peak 1239 weight 1.00000E+00 volume 1.92131E+05 ppm1 0.899 ppm2 4.534
ASSI { 1848} (resid 17 and name HA) (resid 17 and name HB2) 2.318 0.338 1.232 peak 1848 weight 1.00000E+00 volume 1.05325E+05 ppm1 4.514 ppm2 2.883
!resid 17 and name HA (also 1211)
ASSI { 1210} (resid 15 and name HB2) (resid 18 and name HB1) 2.756 0.667 1.276 peak 1210 weight 1.00000E+00 volume 2.43979E+04 ppm1 2.836 ppm2 4.467
ASSI { 1211} (resid 15 and name HB2) (resid 18 and name HB2) 3.084 0.765 1.308 peak 1211 weight 1.00000E+00 volume 1.69754E+05 ppm1 2.882 ppm2 4.451
ASSI { 1194} (resid 17 and name HA) (resid 20 and name HG) 2.951 0.725 0.295 peak 1194 weight 1.00000E+00 volume 1.88634E+04 ppm1 1.405 ppm2 4.520
ASSI { 1208} (resid 18 and name HA) (resid 18 and name HB1) 2.469 0.581 1.247 peak 1208 weight 1.00000E+00 volume 4.91723E+04 ppm1 2.845 ppm2 4.621
ASSI { 1209} (resid 18 and name HA) (resid 18 and name HB2) 2.475 0.582 1.247 peak 1209 weight 1.00000E+00 volume 3.56086E+04 ppm1 2.886 ppm2 4.611
ASSI { 1214} (resid 18 and name HA) (resid 18 and name HB2) 2.050 0.17 1.205 peak 1214 weight 1.00000E+00 volume 1.96909E+06 ppm1 4.604 ppm2 2.842
OR { 1214} (resid 18 and name HA) (resid 18 and name HB1)
ASSI { 1491} (resid 18 and name HB2) (resid 19 and name HA) 3.244 0.813 1.324 peak 1491 weight 1.00000E+00 volume 1.25342E+05 ppm1 4.257 ppm2 2.867
!ASSI { 1244} (resid 19 and name HB1) (resid 15 and name HA) 2.323 0.603 2.332 peak 1244 weight 1.00000E+00 volume 9.30843E+05 ppm1 4.175 ppm2 2.176
!OR { 1244} (resid 19 and name HB2) (resid 15 and name HA)
ASSI { 1216} (resid 19 and name HB2) (resid 16 and name HA) 2.792 0.678 1.279 peak 1216 weight 1.00000E+00 volume 1.35827E+04 ppm1 3.851 ppm2 2.212
ASSI { 1494} (resid 19 and name HB2) (resid 16 and name HA) 2.710 0.653 1.271 peak 1494 weight 1.00000E+00 volume 3.68561E+05 ppm1 2.205 ppm2 3.850
ASSI { 1514} (resid 19 and name HD1) (resid 16 and name HA) 3.114 0.774 1.311 peak 1514 weight 1.00000E+00 volume 2.15312E+04 ppm1 1.878 ppm2 3.845
ASSI { 1515} (resid 19 and name HD2) (resid 16 and name HA) 3.258 0.817 1.326 peak 1515 weight 1.00000E+00 volume 1.17487E+04 ppm1 1.979 ppm2 3.833
ASSI { 1486} (resid 19 and name HB2) (resid 19 and name HA) 2.028 0.148 1.203 peak 1486 weight 1.00000E+00 volume 2.18159E+05 ppm1 4.262 ppm2 2.205
ASSI { 1487} (resid 19 and name HA) (resid 19 and name HG2) 2.378 0.498 1.238 peak 1487 weight 1.00000E+00 volume 8.39861E+04 ppm1 4.259 ppm2 1.891
ASSI { 1488} (resid 19 and name HA) (resid 19 and name HG1) 2.297 0.417 1.23 peak 1488 weight 1.00000E+00 volume 9.95419E+05 ppm1 4.263 ppm2 1.759
ASSI { 1490} (resid 19 and name HA) (resid 19 and name HE1) 3.224 0.807 1.322 peak 1490 weight 1.00000E+00 volume 1.30057E+05 ppm1 4.259 ppm2 3.161
ASSI { 1492} (resid 19 and name HB2) (resid 19 and name HG1) 2.510 0.593 2.251 peak 1492 weight 1.00000E+00 volume 3.73602E+04 ppm1 2.204 ppm2 1.764
ASSI { 1493} (resid 19 and name HB2) (resid 19 and name HG2) 2.204 0.324 2.22 peak 1493 weight 1.00000E+00 volume 9.26767E+04 ppm1 2.204 ppm2 1.903
ASSI { 1495} (resid 19 and name HB2) (resid 19 and name HA) 2.455 0.575 1.246 peak 1495 weight 1.00000E+00 volume 6.67303E+05 ppm1 2.204 ppm2 4.273
ASSI { 1498} (resid 19 and name HA) (resid 19 and name HG1) 2.630 0.629 1.263 peak 1498 weight 1.00000E+00 volume 2.89073E+04 ppm1 1.737 ppm2 4.269
ASSI { 1499} (resid 19 and name HA) (resid 19 and name HG2) 2.824 0.687 1.282 peak 1499 weight 1.00000E+00 volume 1.80856E+04 ppm1 1.888 ppm2 4.269
ASSI { 1502} (resid 19 and name HE1) (resid 19 and name HG1) 2.874 0.702 2.287 peak 1502 weight 1.00000E+00 volume 2.59526E+05 ppm1 1.739 ppm2 3.165
ASSI { 1503} (resid 19 and name HE1) (resid 19 and name HG2) 2.884 0.705 2.288 peak 1503 weight 1.00000E+00 volume 2.26701E+04 ppm1 1.887 ppm2 3.165
ASSI { 1505} (resid 19 and name HB2) (resid 19 and name HG2) 2.629 0.629 2.263 peak 1505 weight 1.00000E+00 volume 4.43036E+05 ppm1 1.887 ppm2 2.199
ASSI { 1506} (resid 19 and name HG2) (resid 19 and name HG1) 1.800 0.00 2.179 peak 1506 weight 1.00000E+00 volume 2.10034E+05 ppm1 1.742 ppm2 1.926
ASSI { 1507} (resid 19 and name HG2) (resid 19 and name HG1) 1.872 0.00 2.187 peak 1507 weight 1.00000E+00 volume 3.39594E+06 ppm1 1.886 ppm2 1.740
ASSI { 1508} (resid 19 and name HD1) (resid 19 and name HE1) 2.477 0.583 2.248 peak 1508 weight 1.00000E+00 volume 7.93306E+04 ppm1 1.879 ppm2 3.171
ASSI { 1509} (resid 19 and name HD2) (resid 19 and name HE1) 2.396 0.516 2.24 peak 1509 weight 1.00000E+00 volume 9.13685E+04 ppm1 1.982 ppm2 3.160
ASSI { 1510} (resid 19 and name HD1) (resid 19 and name HG1) 2.286 0.406 2.229 peak 1510 weight 1.00000E+00 volume 1.76021E+05 ppm1 1.883 ppm2 1.710
ASSI { 1511} (resid 19 and name HD2) (resid 19 and name HG1) 2.296 0.416 2.23 peak 1511 weight 1.00000E+00 volume 1.39804E+05 ppm1 1.976 ppm2 1.731
ASSI { 1512} (resid 19 and name HB2) (resid 19 and name HD2) 2.798 0.679 2.28 peak 1512 weight 1.00000E+00 volume 6.44223E+04 ppm1 1.983 ppm2 2.192
ASSI { 1513} (resid 19 and name HB2) (resid 19 and name HD1) 3.824 0.987 2.382 peak 1513 weight 1.00000E+00 volume 7.48132E+04 ppm1 1.881 ppm2 2.188
ASSI { 1516} (resid 19 and name HD2) (resid 19 and name HA) 2.988 0.736 1.299 peak 1516 weight 1.00000E+00 volume 2.14761E+04 ppm1 1.979 ppm2 4.289
ASSI { 1517} (resid 19 and name HD1) (resid 19 and name HA) 2.927 0.718 1.293 peak 1517 weight 1.00000E+00 volume 2.31460E+04 ppm1 1.883 ppm2 4.268
ASSI { 1200} (resid 19 and name HB2) (resid 20 and name HD1#) 2.658 0.637 3.666 peak 1200 weight 1.00000E+00 volume 4.65216E+04 ppm1 0.027 ppm2 2.208
ASSI { 1484} (resid 19 and name HA) (resid 22 and name HD2) 2.888 0.706 2.289 peak 1484 weight 1.00000E+00 volume 2.52075E+05 ppm1 1.779 ppm2 4.273
!ASSI { 1496} (resid 19 and name HB2) (resid 54 and name HZ3) 2.928 0.878 1.293 peak 1496 weight 1.00000E+00 volume 2.08363E+04 ppm1 2.205 ppm2 7.034
!ASSI { 1497} (resid 19 and name HB2) (resid 54 and name HE3) 3.239 0.972 1.324 peak 1497 weight 1.00000E+00 volume 1.28870E+04 ppm1 2.203 ppm2 7.382
!ASSI { 1518} (resid 19 and name HD1) (resid 54 and name HZ3) 3.033 0.910 0.303 peak 1518 weight 1.00000E+00 volume 1.87597E+05 ppm1 1.877 ppm2 7.049
!resid 54 and name HZ3
ASSI { 1519} (resid 19 and name HD2) (resid 54 and name HZ2) 2.965 0.73 1.297 peak 1519 weight 1.00000E+00 volume 2.14999E+05 ppm1 1.976 ppm2 7.020
ASSI { 1191} (resid 20 and name HG) (resid 16 and name HG2#) 2.610 0.623 1.261 peak 1191 weight 1.00000E+00 volume 4.23336E+04 ppm1 1.400 ppm2 0.891
ASSI { 1235} (resid 20 and name HG) (resid 16 and name HG2#) 3.290 0.827 1.329 peak 1235 weight 1.00000E+00 volume 1.15123E+05 ppm1 0.901 ppm2 1.416
!ASSI { 1238} (resid 20 and name HA) (resid 16 and name HG2#) 3.593 1.078 1.359 peak 1238 weight 1.00000E+00 volume 6.79675E+04 ppm1 0.898 ppm2 4.221
ASSI { 1849} (resid 20 and name HB2) (resid 17 and name HA) 2.506 0.492 1.251 peak 1849 weight 1.00000E+00 volume 5.98495E+04 ppm1 4.514 ppm2 1.761
ASSI { 1174} (resid 20 and name HA) (resid 19 and name HB2) 2.497 0.589 1.25 peak 1174 weight 1.00000E+00 volume 5.08625E+04 ppm1 4.237 ppm2 2.180
ASSI { 1171} (resid 20 and name HA) (resid 20 and name HB1) 2.607 0.622 1.261 peak 1171 weight 1.00000E+00 volume 3.34292E+04 ppm1 1.652 ppm2 4.245
ASSI { 1172} (resid 20 and name HA) (resid 20 and name HB2) 2.723 0.657 1.272 peak 1172 weight 1.00000E+00 volume 3.21736E+04 ppm1 1.753 ppm2 4.251
ASSI { 1176} (resid 20 and name HA) (resid 20 and name HG) 2.109 0.229 1.211 peak 1176 weight 1.00000E+00 volume 1.65855E+06 ppm1 4.239 ppm2 1.417
ASSI { 1179} (resid 20 and name HA) (resid 20 and name HB1) 2.243 0.363 1.224 peak 1179 weight 1.00000E+00 volume 1.14760E+06 ppm1 4.245 ppm2 1.647
ASSI { 1180} (resid 20 and name HA) (resid 20 and name HB2) 2.238 0.358 1.224 peak 1180 weight 1.00000E+00 volume 1.16343E+06 ppm1 4.245 ppm2 1.756
ASSI { 1181} (resid 20 and name HB2) (resid 20 and name HG) 2.582 0.615 1.258 peak 1181 weight 1.00000E+00 volume 4.92914E+05 ppm1 1.748 ppm2 1.402
ASSI { 1182} (resid 20 and name HB1) (resid 20 and name HG) 2.877 0.703 1.288 peak 1182 weight 1.00000E+00 volume 2.83116E+04 ppm1 1.654 ppm2 1.402
ASSI { 1189} (resid 20 and name HB2) (resid 20 and name HG) 2.308 0.428 1.231 peak 1189 weight 1.00000E+00 volume 9.67657E+05 ppm1 1.404 ppm2 1.763
ASSI { 1193} (resid 20 and name HA) (resid 20 and name HG) 2.894 0.708 0.289 peak 1193 weight 1.00000E+00 volume 2.28383E+04 ppm1 1.404 ppm2 4.236
ASSI { 1197} (resid 20 and name HG) (resid 20 and name HD1#) 2.004 0.124 3.5 peak 1197 weight 1.00000E+00 volume 2.25697E+06 ppm1 0.024 ppm2 1.433
ASSI { 1199} (resid 20 and name HB2) (resid 20 and name HD1#) 2.182 0.302 4.518 peak 1199 weight 1.00000E+00 volume 1.13189E+05 ppm1 0.024 ppm2 1.747
ASSI { 1203} (resid 20 and name HA) (resid 20 and name HD1#) 2.021 0.141 3.502 peak 1203 weight 1.00000E+00 volume 2.14454E+06 ppm1 0.028 ppm2 4.266
ASSI { 1206} (resid 20 and name HD1#) (resid 54 and name HH2) 2.939 0.722 2.694 peak 1206 weight 1.00000E+00 volume 3.46257E+04 ppm1 0.026 ppm2 7.012
OR { 1206} (resid 20 and name HD1#) (resid 54 and name HZ3)
ASSI { 1207} (resid 20 and name HD1#) (resid 54 and name HE3) 2.627 0.628 2.663 peak 1207 weight 1.00000E+00 volume 4.63721E+04 ppm1 0.026 ppm2 7.386
ASSI { 1204} (resid 20 and name HD1#) (resid 66 and name HZ) 2.742 0.662 2.674 peak 1204 weight 1.00000E+00 volume 3.44153E+05 ppm1 0.027 ppm2 6.416
ASSI { 1205} (resid 20 and name HD1#) (resid 66 and name HE#) 2.573 0.612 5.057 peak 1205 weight 1.00000E+00 volume 5.03719E+05 ppm1 0.023 ppm2 6.716
ASSI { 1212} (resid 21 and name HB2) (resid 18 and name HA) 2.599 0.62 1.26 peak 1212 weight 1.00000E+00 volume 4.74159E+05 ppm1 4.603 ppm2 3.204
ASSI { 1213} (resid 21 and name HB1) (resid 18 and name HA) 1.991 0.111 1.199 peak 1213 weight 1.00000E+00 volume 1.12314E+05 ppm1 4.602 ppm2 2.925
ASSI { 1841} (resid 21 and name HA) (resid 20 and name HB2) 2.653 0.636 1.265 peak 1841 weight 1.00000E+00 volume 3.38138E+04 ppm1 4.884 ppm2 1.771
ASSI { 1738} (resid 21 and name HA) (resid 21 and name HB1) 2.107 0.227 1.211 peak 1738 weight 1.00000E+00 volume 1.66798E+06 ppm1 4.885 ppm2 2.946
ASSI { 1842} (resid 21 and name HA) (resid 21 and name HB2) 2.327 0.447 1.233 peak 1842 weight 1.00000E+00 volume 8.95328E+04 ppm1 4.884 ppm2 3.220
ASSI { 1843} (resid 21 and name HB2) (resid 21 and name HB1) 1.834 0.00 2.183 peak 1843 weight 1.00000E+00 volume 2.34972E+05 ppm1 2.930 ppm2 3.227
ASSI { 1844} (resid 21 and name HB2) (resid 21 and name HB1) 1.812 0.00 2.181 peak 1844 weight 1.00000E+00 volume 4.12646E+06 ppm1 3.204 ppm2 2.960
ASSI { 1845} (resid 21 and name HA) (resid 21 and name HB1) 2.414 0.534 1.241 peak 1845 weight 1.00000E+00 volume 5.76004E+04 ppm1 2.937 ppm2 4.894
ASSI { 1846} (resid 21 and name HA) (resid 21 and name HB2) 2.499 0.59 1.25 peak 1846 weight 1.00000E+00 volume 6.00010E+05 ppm1 3.202 ppm2 4.894
ASSI { 1840} (resid 21 and name HA) (resid 26 and name HD2) 2.628 0.628 2.263 peak 1840 weight 1.00000E+00 volume 3.29498E+04 ppm1 4.883 ppm2 1.590
ASSI { 1489} (resid 22 and name HG2) (resid 19 and name HA) 3.242 0.813 1.324 peak 1489 weight 1.00000E+00 volume 1.25821E+05 ppm1 4.261 ppm2 1.461
ASSI { 1466} (resid 22 and name HA) (resid 22 and name HB2) 2.437 0.557 1.244 peak 1466 weight 1.00000E+00 volume 6.97267E+05 ppm1 2.140 ppm2 4.547
ASSI { 1467} (resid 22 and name HA) (resid 22 and name HB1) 2.641 0.632 1.264 peak 1467 weight 1.00000E+00 volume 4.30855E+05 ppm1 1.852 ppm2 4.553
ASSI { 1468} (resid 22 and name HB2) (resid 22 and name HB1) 1.819 0.00 2.182 peak 1468 weight 1.00000E+00 volume 4.03626E+06 ppm1 1.845 ppm2 2.150
ASSI { 1469} (resid 22 and name HB2) (resid 22 and name HB1) 1.822 0.00 2.182 peak 1469 weight 1.00000E+00 volume 3.99114E+06 ppm1 2.139 ppm2 1.860
ASSI { 1470} (resid 22 and name HA) (resid 22 and name HB2) 2.194 0.314 1.219 peak 1470 weight 1.00000E+00 volume 1.31166E+06 ppm1 4.543 ppm2 2.145
ASSI { 1471} (resid 22 and name HA) (resid 22 and name HB1) 2.282 0.402 1.228 peak 1471 weight 1.00000E+00 volume 1.03447E+06 ppm1 4.543 ppm2 1.824
ASSI { 1472} (resid 22 and name HA) (resid 22 and name HG2) 2.127 0.247 1.213 peak 1472 weight 1.00000E+00 volume 1.51497E+05 ppm1 4.541 ppm2 1.451
ASSI { 1473} (resid 22 and name HB1) (resid 22 and name HG2) 2.287 0.407 2.229 peak 1473 weight 1.00000E+00 volume 1.01840E+05 ppm1 1.843 ppm2 1.471
ASSI { 1474} (resid 22 and name HB2) (resid 22 and name HG2) 2.319 0.439 2.232 peak 1474 weight 1.00000E+00 volume 8.92698E+04 ppm1 2.142 ppm2 1.471
ASSI { 1475} (resid 22 and name HB2) (resid 22 and name HG2) 2.622 0.627 2.262 peak 1475 weight 1.00000E+00 volume 3.28949E+04 ppm1 1.431 ppm2 2.134
ASSI { 1477} (resid 22 and name HG2) (resid 22 and name HE2) 2.692 0.648 2.269 peak 1477 weight 1.00000E+00 volume 2.80741E+04 ppm1 1.431 ppm2 3.134
ASSI { 1480} (resid 22 and name HE1) (resid 22 and name HD2) 2.401 0.521 2.24 peak 1480 weight 1.00000E+00 volume 7.62416E+05 ppm1 1.777 ppm2 3.144
ASSI { 1481} (resid 22 and name HG2) (resid 22 and name HD2) 2.346 0.466 2.235 peak 1481 weight 1.00000E+00 volume 5.61986E+04 ppm1 1.779 ppm2 1.452
ASSI { 1482} (resid 22 and name HB2) (resid 22 and name HD2) 2.713 0.654 2.271 peak 1482 weight 1.00000E+00 volume 3.66387E+05 ppm1 1.778 ppm2 2.161
ASSI { 1485} (resid 22 and name HA) (resid 22 and name HD2) 2.946 0.724 2.295 peak 1485 weight 1.00000E+00 volume 1.11870E+04 ppm1 1.779 ppm2 4.544
ASSI { 1836} (resid 22 and name HA) (resid 22 and name HG2) 2.587 0.616 1.259 peak 1836 weight 1.00000E+00 volume 3.31313E+04 ppm1 1.436 ppm2 4.555
ASSI { 86} (resid 23 and name HA2) (resid 23 and name HA1) 2.027 0.147 0.203 peak 86 weight 1.00000E+00 volume 2.10617E+06 ppm1 4.031 ppm2 4.178
ASSI { 87} (resid 23 and name HA2) (resid 23 and name HA1) 1.927 0.047 0.193 peak 87 weight 1.00000E+00 volume 2.85792E+06 ppm1 4.171 ppm2 4.036
!resid 24 and name HB1
ASSI { 1479} (resid 22 and name HB1) (resid 22 and name HG2) 2.158 0.278 2.816 peak 1479 weight 1.00000E+00 volume 7.39965E+04 ppm1 1.437 ppm2 1.792
!ASSI { 1837} (resid 24 and name HG2) (resid 22 and name HG2) 2.673 0.802 2.267 peak 1837 weight 1.00000E+00 volume 4.00759E+05 ppm1 1.437 ppm2 1.170
!resid 24 and name HG2
ASSI { 1838} (resid 47 and name HG2#) (resid 22 and name HD2) 2.653 0.636 2.265 peak 1838 weight 1.00000E+00 volume 2.65554E+04 ppm1 1.778 ppm2 1.125
ASSI { 1442} (resid 24 and name HB2) (resid 24 and name HA) 2.437 0.557 1.244 peak 1442 weight 1.00000E+00 volume 6.98334E+05 ppm1 1.615 ppm2 4.320
ASSI { 1443} (resid 24 and name HB1) (resid 24 and name HA) 2.565 0.61 1.257 peak 1443 weight 1.00000E+00 volume 5.12687E+05 ppm1 1.772 ppm2 4.324
ASSI { 1449} (resid 24 and name HB2) (resid 24 and name HB1) 1.887 0.00 2.179 peak 1449 weight 1.00000E+00 volume 4.09259E+05 ppm1 1.615 ppm2 1.769
ASSI { 1450} (resid 24 and name HB2) (resid 24 and name HB1) 1.857 0.00 2.186 peak 1450 weight 1.00000E+00 volume 2.99383E+05 ppm1 1.774 ppm2 1.621
ASSI { 1451} (resid 24 and name HB2) (resid 24 and name HA) 2.206 0.326 1.221 peak 1451 weight 1.00000E+00 volume 1.26671E+06 ppm1 4.306 ppm2 1.640
ASSI { 1452} (resid 24 and name HD2) (resid 24 and name HB2) 2.731 0.659 2.273 peak 1452 weight 1.00000E+00 volume 2.45909E+04 ppm1 1.621 ppm2 1.354
ASSI { 1453} (resid 24 and name HG1) (resid 24 and name HB2) 2.606 0.622 2.261 peak 1453 weight 1.00000E+00 volume 4.66404E+05 ppm1 1.622 ppm2 1.244
ASSI { 1454} (resid 24 and name HG1) (resid 24 and name HB1) 2.495 0.588 2.249 peak 1454 weight 1.00000E+00 volume 6.05849E+05 ppm1 1.776 ppm2 1.234
ASSI { 1455} (resid 24 and name HD2) (resid 24 and name HB1) 2.603 0.621 2.26 peak 1455 weight 1.00000E+00 volume 4.69997E+05 ppm1 1.778 ppm2 1.350
ASSI { 1456} (resid 24 and name HD2) (resid 24 and name HA) 2.552 0.605 1.255 peak 1456 weight 1.00000E+00 volume 5.29548E+05 ppm1 4.310 ppm2 1.384
ASSI { 1458} (resid 24 and name HG1) (resid 24 and name HA) 2.768 0.671 1.277 peak 1458 weight 1.00000E+00 volume 1.88927E+04 ppm1 1.258 ppm2 4.303
ASSI { 1459} (resid 24 and name HG2) (resid 24 and name HA) 2.698 0.649 1.27 peak 1459 weight 1.00000E+00 volume 2.12228E+04 ppm1 1.158 ppm2 4.320
ASSI { 1460} (resid 24 and name HG2) (resid 24 and name HE2) 2.944 0.723 2.294 peak 1460 weight 1.00000E+00 volume 2.24448E+05 ppm1 1.158 ppm2 2.621
ASSI { 1461} (resid 24 and name HG1) (resid 24 and name HE2) 2.841 0.692 2.284 peak 1461 weight 1.00000E+00 volume 2.77779E+05 ppm1 1.260 ppm2 2.618
ASSI { 1463} (resid 24 and name HD2) (resid 24 and name HA) 2.597 0.619 1.26 peak 1463 weight 1.00000E+00 volume 4.76080E+05 ppm1 1.379 ppm2 4.335
ASSI { 1464} (resid 24 and name HD2) (resid 24 and name HE2) 2.357 0.477 2.236 peak 1464 weight 1.00000E+00 volume 7.66401E+04 ppm1 1.380 ppm2 2.644
ASSI { 1465} (resid 24 and name HD2) (resid 24 and name HB1) 3.014 0.744 2.301 peak 1465 weight 1.00000E+00 volume 2.87290E+04 ppm1 1.378 ppm2 1.783
ASSI { 1825} (resid 24 and name HG1) (resid 24 and name HD2) 2.600 0.62 2.26 peak 1825 weight 1.00000E+00 volume 4.72627E+05 ppm1 1.379 ppm2 1.233
ASSI { 1826} (resid 24 and name HG2) (resid 24 and name HD2) 3.346 0.844 2.335 peak 1826 weight 1.00000E+00 volume 3.77633E+04 ppm1 1.382 ppm2 1.140
ASSI { 1827} (resid 24 and name HG2) (resid 24 and name HE2) 2.428 0.548 2.243 peak 1827 weight 1.00000E+00 volume 7.55650E+04 ppm1 2.614 ppm2 1.193
ASSI { 1828} (resid 24 and name HD2) (resid 24 and name HE2) 2.080 0.2 2.208 peak 1828 weight 1.00000E+00 volume 2.21089E+05 ppm1 2.613 ppm2 1.400
ASSI { 1829} (resid 24 and name HB2) (resid 24 and name HE2) 3.482 0.885 2.348 peak 1829 weight 1.00000E+00 volume 3.48347E+04 ppm1 2.614 ppm2 1.655
ASSI { 1830} (resid 24 and name HB1) (resid 24 and name HE2) 3.002 0.741 2.3 peak 1830 weight 1.00000E+00 volume 4.74309E+04 ppm1 2.612 ppm2 1.765
ASSI { 1832} (resid 24 and name HA) (resid 24 and name HE2) 3.489 0.887 1.349 peak 1832 weight 1.00000E+00 volume 1.75452E+04 ppm1 2.613 ppm2 4.297
ASSI { 1834} (resid 24 and name HE2) (resid 49 and name HE#) 2.929 0.719 3.693 peak 1834 weight 1.00000E+00 volume 2.04065E+04 ppm1 2.615 ppm2 6.917
!ASSI { 1833} (resid 25 and name HA1) (resid 24 and name HE2) 3.280 0.824 1.328 peak 1833 weight 1.00000E+00 volume 1.17247E+05 ppm1 2.615 ppm2 4.407
ASSI { 71} (resid 25 and name HA2) (resid 25 and name HA1) 1.800 0.00 0.178 peak 71 weight 1.00000E+00 volume 5.43462E+05 ppm1 3.411 ppm2 4.418
ASSI { 72} (resid 25 and name HA2) (resid 25 and name HA1) 1.800 0.00 0.179 peak 72 weight 1.00000E+00 volume 4.87677E+05 ppm1 4.387 ppm2 3.433
ASSI { 1839} (resid 26 and name HG2) (resid 21 and name HA) 2.712 0.654 1.271 peak 1839 weight 1.00000E+00 volume 3.67208E+05 ppm1 4.884 ppm2 1.169
!ASSI { 1445} (resid 26 and name HE2) (resid 24 and name HB2) 3.006 0.902 2.301 peak 1445 weight 1.00000E+00 volume 1.65150E+04 ppm1 1.617 ppm2 2.862
!ASSI { 1446} (resid 26 and name HE2) (resid 24 and name HB1) 3.270 0.981 2.327 peak 1446 weight 1.00000E+00 volume 9.95595E+03 ppm1 1.772 ppm2 2.870
!ASSI { 1457} (resid 26 and name HG2) (resid 24 and name HA) 2.325 0.605 1.232 peak 1457 weight 1.00000E+00 volume 7.11420E+04 ppm1 4.307 ppm2 1.184
OR { 1457} (resid 24 and name HG1) (resid 24 and name HA)
ASSI { 76} (resid 26 and name HE2) (resid 25 and name HA2) 2.658 0.637 2.266 peak 76 weight 1.00000E+00 volume 4.14123E+05 ppm1 3.408 ppm2 2.859
ASSI { 78} (resid 26 and name HE2) (resid 25 and name HA1) 2.693 0.648 2.269 peak 78 weight 1.00000E+00 volume 3.62909E+04 ppm1 4.384 ppm2 2.869
ASSI { 82} (resid 26 and name HG2) (resid 25 and name HA2) 2.398 0.418 1.24 peak 82 weight 1.00000E+00 volume 5.59555E+04 ppm1 3.411 ppm2 1.151
ASSI { 84} (resid 26 and name HG2) (resid 25 and name HA1) 2.548 0.604 1.255 peak 84 weight 1.00000E+00 volume 5.74135E+04 ppm1 4.386 ppm2 1.171
ASSI { 1412} (resid 26 and name HG2) (resid 26 and name HB2) 2.504 0.591 2.25 peak 1412 weight 1.00000E+00 volume 5.92098E+05 ppm1 1.763 ppm2 1.184
ASSI { 1413} (resid 26 and name HG2) (resid 26 and name HB1) 2.511 0.593 2.251 peak 1413 weight 1.00000E+00 volume 5.82837E+05 ppm1 1.642 ppm2 1.184
ASSI { 1414} (resid 26 and name HG1) (resid 26 and name HB1) 2.574 0.612 2.257 peak 1414 weight 1.00000E+00 volume 5.02015E+05 ppm1 1.644 ppm2 1.296
ASSI { 1415} (resid 26 and name HG1) (resid 26 and name HB2) 2.647 0.634 2.265 peak 1415 weight 1.00000E+00 volume 4.25043E+05 ppm1 1.764 ppm2 1.284
ASSI { 1416} (resid 26 and name HB2) (resid 26 and name HB1) 1.800 0.00 2.172 peak 1416 weight 1.00000E+00 volume 5.89161E+06 ppm1 1.767 ppm2 1.667
ASSI { 1417} (resid 26 and name HB2) (resid 26 and name HB1) 1.800 0.00 2.172 peak 1417 weight 1.00000E+00 volume 6.47234E+06 ppm1 1.642 ppm2 1.779
ASSI { 1418} (resid 26 and name HG2) (resid 26 and name HA) 2.489 0.587 1.249 peak 1418 weight 1.00000E+00 volume 6.14177E+05 ppm1 4.882 ppm2 1.176
ASSI { 1419} (resid 26 and name HG1) (resid 26 and name HA) 2.568 0.61 1.257 peak 1419 weight 1.00000E+00 volume 5.09607E+05 ppm1 4.882 ppm2 1.292
ASSI { 1420} (resid 26 and name HB1) (resid 26 and name HA) 2.206 0.326 1.221 peak 1420 weight 1.00000E+00 volume 7.67085E+04 ppm1 4.884 ppm2 1.636
ASSI { 1421} (resid 26 and name HB2) (resid 26 and name HA) 2.219 0.339 1.222 peak 1421 weight 1.00000E+00 volume 1.22265E+06 ppm1 4.882 ppm2 1.767
ASSI { 1424} (resid 26 and name HB2) (resid 26 and name HA) 2.356 0.476 1.236 peak 1424 weight 1.00000E+00 volume 9.14165E+04 ppm1 1.763 ppm2 4.891
ASSI { 1425} (resid 26 and name HB1) (resid 26 and name HA) 2.381 0.501 1.238 peak 1425 weight 1.00000E+00 volume 9.09932E+04 ppm1 1.638 ppm2 4.891
ASSI { 1426} (resid 26 and name HG2) (resid 26 and name HA) 2.667 0.64 1.267 peak 1426 weight 1.00000E+00 volume 3.27276E+04 ppm1 1.159 ppm2 4.893
ASSI { 1428} (resid 26 and name HG1) (resid 26 and name HA) 2.500 0.59 1.25 peak 1428 weight 1.00000E+00 volume 4.38098E+04 ppm1 1.268 ppm2 4.887
ASSI { 1429} (resid 26 and name HG2) (resid 26 and name HE2) 2.602 0.62 2.26 peak 1429 weight 1.00000E+00 volume 2.57881E+04 ppm1 1.158 ppm2 2.919
ASSI { 1430} (resid 26 and name HG1) (resid 26 and name HE2) 2.559 0.608 2.256 peak 1430 weight 1.00000E+00 volume 3.34098E+04 ppm1 1.265 ppm2 2.884
ASSI { 1431} (resid 26 and name HG2) (resid 26 and name HB2) 2.302 0.422 2.23 peak 1431 weight 1.00000E+00 volume 5.83004E+04 ppm1 1.157 ppm2 1.773
ASSI { 1432} (resid 26 and name HG1) (resid 26 and name HB2) 2.260 0.38 2.226 peak 1432 weight 1.00000E+00 volume 7.28680E+04 ppm1 1.262 ppm2 1.767
OR { 1432} (resid 26 and name HB2) (resid 37 and name HG1)
ASSI { 1433} (resid 26 and name HA) (resid 26 and name HD2) 2.520 0.596 2.252 peak 1433 weight 1.00000E+00 volume 7.13352E+04 ppm1 1.548 ppm2 4.887
ASSI { 1435} (resid 26 and name HE2) (resid 26 and name HD2) 2.194 0.314 2.219 peak 1435 weight 1.00000E+00 volume 1.37019E+05 ppm1 1.551 ppm2 2.918
ASSI { 1436} (resid 26 and name HG2) (resid 26 and name HD2) 2.498 0.59 2.25 peak 1436 weight 1.00000E+00 volume 6.00768E+05 ppm1 1.548 ppm2 1.189
ASSI { 1437} (resid 26 and name HG1) (resid 26 and name HE2) 2.336 0.456 2.234 peak 1437 weight 1.00000E+00 volume 7.58670E+04 ppm1 2.909 ppm2 1.301
ASSI { 1438} (resid 26 and name HG2) (resid 26 and name HE2) 2.372 0.492 2.237 peak 1438 weight 1.00000E+00 volume 4.83683E+04 ppm1 2.909 ppm2 1.174
ASSI { 1439} (resid 26 and name HE2) (resid 26 and name HD2) 2.057 0.177 2.206 peak 1439 weight 1.00000E+00 volume 1.75365E+05 ppm1 2.912 ppm2 1.577
ASSI { 1440} (resid 26 and name HA) (resid 26 and name HE2) 3.056 0.757 1.306 peak 1440 weight 1.00000E+00 volume 1.79531E+05 ppm1 2.910 ppm2 4.897
ASSI { 1823} (resid 26 and name HG2) (resid 26 and name HB1) 2.187 0.307 2.219 peak 1823 weight 1.00000E+00 volume 7.18927E+04 ppm1 1.156 ppm2 1.598
ASSI { 1824} (resid 26 and name HG1) (resid 26 and name HB1) 2.138 0.258 2.214 peak 1824 weight 1.00000E+00 volume 1.26722E+05 ppm1 1.267 ppm2 1.607
ASSI { 1395} (resid 26 and name HG1) (resid 37 and name HB2) 2.459 0.578 2.246 peak 1395 weight 1.00000E+00 volume 4.28376E+04 ppm1 1.250 ppm2 1.751
OR { 1395} (resid 26 and name HG1) (resid 26 and name HB2)
OR { 1395} (resid 26 and name HB2) (resid 37 and name HG1)
OR { 1395} (resid 37 and name HB2) (resid 37 and name HG1)
ASSI { 1036} (resid 26 and name HG2) (resid 40 and name HB2) 2.352 0.472 2.235 peak 1036 weight 1.00000E+00 volume 7.75347E+04 ppm1 3.612 ppm2 1.156
OR { 1036} (resid 72 and name HG1#) (resid 40 and name HB2)
ASSI { 1037} (resid 26 and name HG2) (resid 40 and name HB1) 2.440 0.56 2.244 peak 1037 weight 1.00000E+00 volume 5.96655E+04 ppm1 3.693 ppm2 1.156
OR { 1037} (resid 72 and name HG1#) (resid 40 and name HB1)
ASSI { 1776} (resid 26 and name HG1) (resid 40 and name HB1) 3.319 0.836 2.332 peak 1776 weight 1.00000E+00 volume 1.73169E+04 ppm1 3.692 ppm2 1.297
ASSI { 1777} (resid 26 and name HG1) (resid 40 and name HB2) 3.151 0.785 2.315 peak 1777 weight 1.00000E+00 volume 2.22057E+04 ppm1 3.611 ppm2 1.301
!resid 27 and name HB2
ASSI { 1854} (resid 16 and name HG1#) (resid 13 and name HD1#) 2.802 0.681 3.68 peak 1854 weight 1.00000E+00 volume 4.95952E+04 ppm1 0.673 ppm2 0.950
!resid 27 and name HB2
!ASSI { 1246} (resid 93 and name HG2) (resid 15 and name HA) 2.470 0.741 1.247 peak 1246 weight 1.00000E+00 volume 6.44124E+05 ppm1 4.177 ppm2 0.984
ASSI { 1229} (resid 27 and name HG) (resid 16 and name HG1#) 4.325 1.138 1.433 peak 1229 weight 1.00000E+00 volume 3.88038E+04 ppm1 1.204 ppm2 0.468
!increased bound by 1A
ASSI { 1237} (resid 27 and name HG) (resid 16 and name HG2#) 2.383 0.503 2.238 peak 1237 weight 1.00000E+00 volume 7.97532E+05 ppm1 0.900 ppm2 0.428
!increased bound by 1A
!ASSI { 1850} (resid 27 and name HG) (resid 17 and name HA) 2.639 0.792 1.264 peak 1850 weight 1.00000E+00 volume 5.00939E+04 ppm1 4.512 ppm2 0.435
!resid 27 and name HD2#. resid 20 and name HG.
ASSI { 1163} (resid 27 and name HD2#) (resid 75 and name HB) 2.391 0.511 2.639 peak 1163 weight 1.00000E+00 volume 7.81741E+05 ppm1 0.627 ppm2 1.448
!ASSI { 1178} (resid 27 and name HG) (resid 20 and name HA) 2.825 0.848 0.283 peak 1178 weight 1.00000E+00 volume 2.87468E+05 ppm1 4.243 ppm2 0.442
ASSI { 1183} (resid 27 and name HG) (resid 20 and name HB1) 2.534 0.534 1.253 peak 1183 weight 1.00000E+00 volume 4.39849E+04 ppm1 1.650 ppm2 0.437
ASSI { 1184} (resid 27 and name HG) (resid 20 and name HB2) 2.516 0.516 1.252 peak 1184 weight 1.00000E+00 volume 5.76211E+05 ppm1 1.757 ppm2 0.424
!increased bound by 2A
ASSI { 1192} (resid 27 and name HG) (resid 20 and name HG) 2.000 0.00 3.200 peak 1192 weight 1.00000E+00 volume 5.20035E+05 ppm1 1.402 ppm2 0.431
ASSI { 1195} (resid 27 and name HG) (resid 20 and name HD1#) 2.041 0.081 3.504 peak 1195 weight 1.00000E+00 volume 2.02360E+06 ppm1 0.022 ppm2 0.449
ASSI { 1196} (resid 27 and name HB2) (resid 20 and name HD1#) 2.094 0.094 4.509 peak 1196 weight 1.00000E+00 volume 1.45564E+05 ppm1 0.020 ppm2 0.996
ASSI { 1135} (resid 27 and name HA) (resid 27 and name HB2) 2.662 0.639 1.266 peak 1135 weight 1.00000E+00 volume 4.10256E+05 ppm1 0.977 ppm2 4.696
ASSI { 1136} (resid 27 and name HA) (resid 27 and name HB1) 2.769 0.671 1.277 peak 1136 weight 1.00000E+00 volume 3.23938E+05 ppm1 1.735 ppm2 4.681
ASSI { 1140} (resid 27 and name HA) (resid 27 and name HB1) 2.447 0.567 1.245 peak 1140 weight 1.00000E+00 volume 6.47513E+04 ppm1 4.675 ppm2 1.739
ASSI { 1141} (resid 27 and name HA) (resid 27 and name HD1#) 2.398 0.518 3.54 peak 1141 weight 1.00000E+00 volume 9.66852E+04 ppm1 4.674 ppm2 1.168
ASSI { 1142} (resid 27 and name HA) (resid 27 and name HB2) 2.212 0.332 1.221 peak 1142 weight 1.00000E+00 volume 1.24764E+06 ppm1 4.675 ppm2 0.995
ASSI { 1143} (resid 27 and name HA) (resid 27 and name HD2#) 2.143 0.263 2.614 peak 1143 weight 1.00000E+00 volume 1.50769E+06 ppm1 4.675 ppm2 0.646
ASSI { 1144} (resid 27 and name HB2) (resid 27 and name HG) 2.559 0.608 1.256 peak 1144 weight 1.00000E+00 volume 5.20930E+05 ppm1 0.977 ppm2 0.377
ASSI { 1145} (resid 27 and name HB2) (resid 27 and name HD2#) 2.764 0.669 3.676 peak 1145 weight 1.00000E+00 volume 2.15491E+04 ppm1 0.978 ppm2 0.638
ASSI { 1146} (resid 27 and name HA) (resid 27 and name HG) 2.932 0.72 0.293 peak 1146 weight 1.00000E+00 volume 2.17471E+04 ppm1 4.678 ppm2 0.372
ASSI { 1147} (resid 27 and name HB2) (resid 27 and name HD1#) 2.393 0.513 4.539 peak 1147 weight 1.00000E+00 volume 5.27903E+04 ppm1 0.982 ppm2 1.173
ASSI { 1148} (resid 27 and name HB2) (resid 27 and name HB1) 2.021 0.141 2.202 peak 1148 weight 1.00000E+00 volume 1.19586E+05 ppm1 0.980 ppm2 1.744
ASSI { 1150} (resid 27 and name HB1) (resid 27 and name HD1#) 2.423 0.543 4.542 peak 1150 weight 1.00000E+00 volume 4.79527E+04 ppm1 1.734 ppm2 1.180
ASSI { 1151} (resid 27 and name HB2) (resid 27 and name HB1) 1.974 0.094 2.197 peak 1151 weight 1.00000E+00 volume 1.56537E+05 ppm1 1.734 ppm2 0.982
ASSI { 1152} (resid 27 and name HB1) (resid 27 and name HD2#) 2.897 0.709 3.69 peak 1152 weight 1.00000E+00 volume 2.47012E+05 ppm1 1.736 ppm2 0.651
ASSI { 1153} (resid 27 and name HB1) (resid 27 and name HG) 2.439 0.559 1.244 peak 1153 weight 1.00000E+00 volume 6.94132E+05 ppm1 1.730 ppm2 0.390
ASSI { 1155} (resid 27 and name HG) (resid 27 and name HD1#) 2.339 0.459 3.534 peak 1155 weight 1.00000E+00 volume 8.00901E+04 ppm1 1.164 ppm2 0.367
ASSI { 1156} (resid 27 and name HD1#) (resid 27 and name HD2#) 1.974 0.094 5.897 peak 1156 weight 1.00000E+00 volume 6.32177E+04 ppm1 1.162 ppm2 0.677
ASSI { 1157} (resid 27 and name HB2) (resid 27 and name HD1#) 2.662 0.639 4.566 peak 1157 weight 1.00000E+00 volume 7.91727E+04 ppm1 1.159 ppm2 0.988
ASSI { 1158} (resid 27 and name HB1) (resid 27 and name HD1#) 2.447 0.567 4.545 peak 1158 weight 1.00000E+00 volume 5.63727E+04 ppm1 1.164 ppm2 1.739
ASSI { 1159} (resid 27 and name HA) (resid 27 and name HD1#) 2.814 0.684 3.581 peak 1159 weight 1.00000E+00 volume 2.92450E+04 ppm1 1.164 ppm2 4.691
ASSI { 1160} (resid 27 and name HG) (resid 27 and name HD2#) 1.964 0.084 2.596 peak 1160 weight 1.00000E+00 volume 5.97496E+05 ppm1 0.624 ppm2 0.368
ASSI { 1161} (resid 27 and name HB2) (resid 27 and name HD2#) 1.981 0.101 3.598 peak 1161 weight 1.00000E+00 volume 2.41798E+06 ppm1 0.626 ppm2 0.998
ASSI { 1162} (resid 27 and name HD1#) (resid 27 and name HD2#) 1.841 0.00 5.874 peak 1162 weight 1.00000E+00 volume 5.24539E+06 ppm1 0.624 ppm2 1.163
ASSI { 1164} (resid 27 and name HB1) (resid 27 and name HD2#) 2.289 0.409 3.629 peak 1164 weight 1.00000E+00 volume 1.01516E+06 ppm1 0.624 ppm2 1.748
ASSI { 1168} (resid 27 and name HA) (resid 27 and name HD2#) 2.028 0.148 2.603 peak 1168 weight 1.00000E+00 volume 2.10169E+06 ppm1 0.628 ppm2 4.692
ASSI { 1813} (resid 27 and name HG) (resid 27 and name HD2#) 2.250 0.37 2.625 peak 1813 weight 1.00000E+00 volume 2.05341E+05 ppm1 0.363 ppm2 0.657
ASSI { 1815} (resid 27 and name HB2) (resid 27 and name HG) 2.131 0.251 1.213 peak 1815 weight 1.00000E+00 volume 2.17422E+05 ppm1 0.368 ppm2 1.000
ASSI { 1816} (resid 27 and name HG) (resid 27 and name HD1#) 2.080 0.2 3.508 peak 1816 weight 1.00000E+00 volume 1.90519E+05 ppm1 0.363 ppm2 1.177
ASSI { 1817} (resid 27 and name HB1) (resid 27 and name HG) 2.212 0.332 1.221 peak 1817 weight 1.00000E+00 volume 1.24703E+06 ppm1 0.363 ppm2 1.749
ASSI { 1820} (resid 27 and name HA) (resid 27 and name HG) 2.857 0.697 0.286 peak 1820 weight 1.00000E+00 volume 2.64838E+04 ppm1 0.366 ppm2 4.687
ASSI { 1818} (resid 27 and name HG) (resid 66 and name HZ) 3.118 0.775 2.312 peak 1818 weight 1.00000E+00 volume 1.41642E+04 ppm1 0.363 ppm2 6.427
ASSI { 1819} (resid 27 and name HG) (resid 66 and name HE#) 2.989 0.737 2.699 peak 1819 weight 1.00000E+00 volume 1.71892E+04 ppm1 0.366 ppm2 6.728
ASSI { 595} (resid 27 and name HD2#) (resid 75 and name HG2#) 2.468 0.58 4.147 peak 595 weight 1.00000E+00 volume 1.20967E+05 ppm1 0.261 ppm2 0.651
ASSI { 546} (resid 27 and name HD2#) (resid 76 and name HB2) 2.507 0.592 3.651 peak 546 weight 1.00000E+00 volume 5.89114E+05 ppm1 3.596 ppm2 0.636
ASSI { 547} (resid 27 and name HG) (resid 76 and name HB2) 3.155 0.786 1.315 peak 547 weight 1.00000E+00 volume 1.07203E+04 ppm1 3.595 ppm2 0.388
OR { 547} (resid 76 and name HB2) (resid 79 and name HD1#)
ASSI { 549} (resid 27 and name HD2#) (resid 76 and name HB1) 2.649 0.635 3.665 peak 549 weight 1.00000E+00 volume 4.22774E+05 ppm1 3.513 ppm2 0.636
!removed, spin diffusion
!ASSI { 1812} (resid 28 and name HA) (resid 27 and name HG) 3.190 0.957 0.319 peak 1812 weight 1.00000E+00 volume 9.13212E+03 ppm1 4.696 ppm2 0.425
ASSI { 1127} (resid 28 and name HB2) (resid 28 and name HB1) 1.800 0.00 2.172 peak 1127 weight 1.00000E+00 volume 8.17526E+05 ppm1 3.594 ppm2 3.461
ASSI { 1128} (resid 28 and name HB2) (resid 28 and name HB1) 1.800 0.00 2.172 peak 1128 weight 1.00000E+00 volume 6.82297E+06 ppm1 3.451 ppm2 3.622
ASSI { 1129} (resid 28 and name HA) (resid 28 and name HB2) 2.224 0.264 1.222 peak 1129 weight 1.00000E+00 volume 1.20814E+06 ppm1 3.594 ppm2 4.704
ASSI { 1130} (resid 28 and name HA) (resid 28 and name HB1) 2.253 0.293 1.225 peak 1130 weight 1.00000E+00 volume 1.47959E+05 ppm1 3.447 ppm2 4.704
ASSI { 1131} (resid 28 and name HA) (resid 28 and name HB2) 2.189 0.229 1.219 peak 1131 weight 1.00000E+00 volume 1.01061E+05 ppm1 4.696 ppm2 3.608
ASSI { 1132} (resid 28 and name HA) (resid 28 and name HB1) 2.229 0.249 1.223 peak 1132 weight 1.00000E+00 volume 9.72239E+04 ppm1 4.698 ppm2 3.464
ASSI { 1111} (resid 28 and name HA) (resid 29 and name HD1#) 3.259 0.818 2.726 peak 1111 weight 1.00000E+00 volume 1.22020E+05 ppm1 0.758 ppm2 4.715
ASSI { 1119} (resid 28 and name HA) (resid 29 and name HD2#) 2.811 0.683 2.681 peak 1119 weight 1.00000E+00 volume 2.65250E+04 ppm1 0.715 ppm2 4.698
ASSI { 1808} (resid 28 and name HA) (resid 29 and name HG) 3.043 0.753 0.304 peak 1808 weight 1.00000E+00 volume 1.73639E+04 ppm1 4.699 ppm2 1.578
!resid 29 and name HB2.
!ASSI { 1809} (resid 28 and name HA) (resid 27 and name HB2) 3.154 0.946 1.315 peak 1809 weight 1.00000E+00 volume 1.00385E+04 ppm1 4.699 ppm2 1.782
ASSI { 1811} (resid 28 and name HA) (resid 29 and name HD2#) 2.955 0.726 2.695 peak 1811 weight 1.00000E+00 volume 2.19529E+05 ppm1 4.697 ppm2 0.753
OR { 1811} (resid 28 and name HA) (resid 29 and name HD1#)
ASSI { 1810} (resid 28 and name HA) (resid 39 and name HG1) 2.834 0.69 1.500 peak 1810 weight 1.00000E+00 volume 2.13445E+04 ppm1 4.697 ppm2 1.170
OR { 1810} (resid 28 and name HA) (resid 27 and name HD1#)
ASSI { 1113} (resid 29 and name HD1#) (resid 13 and name HA) 3.183 0.795 2.718 peak 1113 weight 1.00000E+00 volume 1.17283E+04 ppm1 0.759 ppm2 3.774
ASSI { 1114} (resid 29 and name HD1#) (resid 13 and name HB) 3.618 0.925 2.762 peak 1114 weight 1.00000E+00 volume 6.51217E+04 ppm1 0.759 ppm2 2.009
ASSI { 1267} (resid 29 and name HB2) (resid 13 and name HG2#) 2.454 0.574 2.745 peak 1267 weight 1.00000E+00 volume 9.99793E+04 ppm1 0.720 ppm2 1.826
ASSI { 1103} (resid 29 and name HD1#) (resid 16 and name HG1#) 2.387 0.507 3.639 peak 1103 weight 1.00000E+00 volume 7.89984E+05 ppm1 0.760 ppm2 1.183
OR { 1103} (resid 29 and name HD1#) (resid 27 and name HD1#)
ASSI { 1115} (resid 29 and name HD1#) (resid 16 and name HB) 3.188 0.796 2.719 peak 1115 weight 1.00000E+00 volume 9.03795E+03 ppm1 0.759 ppm2 2.318
ASSI { 1112} (resid 29 and name HD1#) (resid 17 and name HA) 3.329 0.839 2.733 peak 1112 weight 1.00000E+00 volume 1.07198E+04 ppm1 0.757 ppm2 4.530
ASSI { 1120} (resid 29 and name HD2#) (resid 17 and name HA) 3.411 0.863 2.741 peak 1120 weight 1.00000E+00 volume 1.67322E+04 ppm1 0.717 ppm2 4.535
ASSI { 1096} (resid 29 and name HG) (resid 27 and name HG) 2.801 0.68 2.280 peak 1096 weight 1.00000E+00 volume 2.71125E+04 ppm1 1.567 ppm2 0.406
ASSI { 1102} (resid 29 and name HD1#) (resid 27 and name HG) 2.749 0.665 3.575 peak 1102 weight 1.00000E+00 volume 7.56596E+04 ppm1 0.760 ppm2 0.378
ASSI { 1125} (resid 29 and name HD2#) (resid 27 and name HD1#) 1.999 0.119 5.9 peak 1125 weight 1.00000E+00 volume 2.28730E+06 ppm1 0.717 ppm2 1.129
OR { 1125} (resid 29 and name HD2#) (resid 36 and name HB1)
ASSI { 1126} (resid 29 and name HD2#) (resid 27 and name HG) 2.120 0.24 2.612 peak 1126 weight 1.00000E+00 volume 3.53800E+05 ppm1 0.717 ppm2 0.407
ASSI { 1814} (resid 29 and name HD1#) (resid 27 and name HG) 2.436 0.556 3.544 peak 1814 weight 1.00000E+00 volume 8.10337E+04 ppm1 0.363 ppm2 0.776
ASSI { 1121} (resid 29 and name HD2#) (resid 28 and name HB2) 2.885 0.705 3.688 peak 1121 weight 1.00000E+00 volume 3.39761E+04 ppm1 0.717 ppm2 3.564
ASSI { 1080} (resid 29 and name HB2) (resid 29 and name HB1) 2.007 0.127 2.201 peak 1080 weight 1.00000E+00 volume 2.03657E+05 ppm1 1.288 ppm2 1.824
ASSI { 1081} (resid 29 and name HB2) (resid 29 and name HB1) 1.902 0.022 2.19 peak 1081 weight 1.00000E+00 volume 2.92614E+05 ppm1 1.816 ppm2 1.306
ASSI { 1083} (resid 29 and name HD2#) (resid 29 and name HB2) 2.061 0.181 3.606 peak 1083 weight 1.00000E+00 volume 1.54893E+05 ppm1 1.819 ppm2 0.751
OR { 1083} (resid 29 and name HD1#) (resid 29 and name HB2)
ASSI { 1084} (resid 29 and name HD2#) (resid 29 and name HB1) 2.274 0.394 3.627 peak 1084 weight 1.00000E+00 volume 8.31743E+04 ppm1 1.288 ppm2 0.756
OR { 1084} (resid 29 and name HD1#) (resid 29 and name HB1)
ASSI { 1086} (resid 29 and name HB1) (resid 29 and name HG) 2.823 0.687 1.282 peak 1086 weight 1.00000E+00 volume 2.84703E+04 ppm1 1.289 ppm2 1.575
ASSI { 1087} (resid 29 and name HB2) (resid 29 and name HG) 2.563 0.609 1.256 peak 1087 weight 1.00000E+00 volume 5.15523E+05 ppm1 1.818 ppm2 1.596
ASSI { 1088} (resid 29 and name HB1) (resid 29 and name HA) 2.626 0.628 1.263 peak 1088 weight 1.00000E+00 volume 4.45146E+05 ppm1 1.288 ppm2 5.291
ASSI { 1089} (resid 29 and name HB2) (resid 29 and name HA) 2.648 0.634 1.265 peak 1089 weight 1.00000E+00 volume 4.23757E+05 ppm1 1.823 ppm2 5.291
ASSI { 1090} (resid 29 and name HD1#) (resid 29 and name HA) 2.151 0.271 3.515 peak 1090 weight 1.00000E+00 volume 1.47732E+06 ppm1 5.283 ppm2 0.737
ASSI { 1093} (resid 29 and name HB1) (resid 29 and name HA) 2.334 0.454 1.233 peak 1093 weight 1.00000E+00 volume 9.69227E+04 ppm1 5.283 ppm2 1.313
ASSI { 1094} (resid 29 and name HA) (resid 29 and name HG) 2.731 0.659 0.273 peak 1094 weight 1.00000E+00 volume 3.66811E+04 ppm1 5.283 ppm2 1.583
ASSI { 1095} (resid 29 and name HB2) (resid 29 and name HA) 2.498 0.589 1.25 peak 1095 weight 1.00000E+00 volume 6.03174E+04 ppm1 5.283 ppm2 1.815
ASSI { 1097} (resid 29 and name HD1#) (resid 29 and name HG) 2.098 0.218 3.51 peak 1097 weight 1.00000E+00 volume 1.71492E+06 ppm1 1.565 ppm2 0.762
ASSI { 1099} (resid 29 and name HB1) (resid 29 and name HG) 2.680 0.644 1.268 peak 1099 weight 1.00000E+00 volume 3.94406E+05 ppm1 1.563 ppm2 1.294
ASSI { 1100} (resid 29 and name HB2) (resid 29 and name HG) 2.497 0.589 1.25 peak 1100 weight 1.00000E+00 volume 6.03488E+05 ppm1 1.563 ppm2 1.825
ASSI { 1101} (resid 29 and name HA) (resid 29 and name HG) 2.786 0.676 0.279 peak 1101 weight 1.00000E+00 volume 2.72921E+04 ppm1 1.567 ppm2 5.292
ASSI { 1104} (resid 29 and name HD1#) (resid 29 and name HB1) 2.282 0.402 4.528 peak 1104 weight 1.00000E+00 volume 1.03460E+06 ppm1 0.762 ppm2 1.291
ASSI { 1105} (resid 29 and name HD1#) (resid 29 and name HG) 2.118 0.238 3.512 peak 1105 weight 1.00000E+00 volume 1.62037E+06 ppm1 0.759 ppm2 1.588
ASSI { 1106} (resid 29 and name HD1#) (resid 29 and name HB2) 2.178 0.298 4.518 peak 1106 weight 1.00000E+00 volume 1.36767E+06 ppm1 0.762 ppm2 1.825
ASSI { 1107} (resid 29 and name HD1#) (resid 29 and name HA) 2.675 0.642 3.567 peak 1107 weight 1.00000E+00 volume 3.99112E+05 ppm1 0.760 ppm2 5.306
ASSI { 1118} (resid 29 and name HD2#) (resid 29 and name HA) 1.879 0.00 2.588 peak 1118 weight 1.00000E+00 volume 3.32145E+06 ppm1 0.720 ppm2 5.320
ASSI { 1122} (resid 29 and name HD2#) (resid 29 and name HB2) 2.339 0.459 3.634 peak 1122 weight 1.00000E+00 volume 1.37340E+05 ppm1 0.717 ppm2 1.824
ASSI { 1123} (resid 29 and name HD2#) (resid 29 and name HG) 1.978 0.098 2.598 peak 1123 weight 1.00000E+00 volume 2.43908E+06 ppm1 0.718 ppm2 1.598
ASSI { 1124} (resid 29 and name HD2#) (resid 29 and name HB1) 2.100 0.22 3.61 peak 1124 weight 1.00000E+00 volume 1.70477E+06 ppm1 0.719 ppm2 1.313
ASSI { 1082} (resid 29 and name HB2) (resid 36 and name HD1#) 2.572 0.612 4.557 peak 1082 weight 1.00000E+00 volume 4.48758E+04 ppm1 1.816 ppm2 0.941
OR { 1082} (resid 29 and name HB2) (resid 27 and name HB2)
ASSI { 1085} (resid 29 and name HB1) (resid 36 and name HD1#) 2.662 0.638 4.566 peak 1085 weight 1.00000E+00 volume 3.89448E+04 ppm1 1.288 ppm2 0.941
OR { 1085} (resid 29 and name HB1) (resid 27 and name HB2)
ASSI { 1807} (resid 29 and name HB2) (resid 36 and name HD2#) 2.285 0.405 3.629 peak 1807 weight 1.00000E+00 volume 1.02592E+06 ppm1 1.832 ppm2 1.146
OR { 1807} (resid 29 and name HB2) (resid 36 and name HB1)
ASSI { 1116} (resid 29 and name HD1#) (resid 66 and name HZ) 3.532 0.9 2.753 peak 1116 weight 1.00000E+00 volume 7.52015E+04 ppm1 0.758 ppm2 6.424
ASSI { 1117} (resid 29 and name HD1#) (resid 66 and name HE#) 3.466 0.88 5.147 peak 1117 weight 1.00000E+00 volume 8.42599E+04 ppm1 0.757 ppm2 6.725
ASSI { 1079} (resid 30 and name HA) (resid 13 and name HG2#) 2.255 0.245 1.726 peak 1079 weight 1.00000E+00 volume 1.15892E+05 ppm1 4.489 ppm2 0.750
OR { 1079} (resid 29 and name HD1#) (resid 30 and name HA)
!increased bound 2A
ASSI { 1800} (resid 30 and name HA) (resid 29 and name HA) 3.050 0.755 2.305 peak 1800 weight 1.00000E+00 volume 1.81472E+05 ppm1 4.489 ppm2 5.338
ASSI { 1076} (resid 30 and name HA) (resid 30 and name HB2) 2.314 0.334 1.231 peak 1076 weight 1.00000E+00 volume 9.52462E+05 ppm1 3.774 ppm2 4.521
ASSI { 1077} (resid 30 and name HA) (resid 30 and name HB1) 2.320 0.34 1.232 peak 1077 weight 1.00000E+00 volume 9.36870E+05 ppm1 3.736 ppm2 4.502
ASSI { 1078} (resid 30 and name HA) (resid 30 and name HB1) 1.825 0.00 1.182 peak 1078 weight 1.00000E+00 volume 3.95794E+06 ppm1 4.489 ppm2 3.757
!ASSI { 1856} (resid 31 and name HB2) (resid 13 and name HD1#) 2.595 0.778 2.759 peak 1856 weight 1.00000E+00 volume 4.72985E+04 ppm1 0.677 ppm2 2.246
!ASSI { 1857} (resid 31 and name HB1) (resid 13 and name HD1#) 2.593 0.778 2.759 peak 1857 weight 1.00000E+00 volume 3.26099E+04 ppm1 0.676 ppm2 2.415
ASSI { 1065} (resid 31 and name HA) (resid 31 and name HB1) 3.217 0.805 1.322 peak 1065 weight 1.00000E+00 volume 1.31559E+04 ppm1 2.485 ppm2 5.350
ASSI { 1066} (resid 31 and name HA) (resid 31 and name HB2) 3.063 0.759 1.306 peak 1066 weight 1.00000E+00 volume 1.62042E+04 ppm1 2.240 ppm2 5.350
ASSI { 1067} (resid 31 and name HA) (resid 31 and name HB2) 2.886 0.706 1.289 peak 1067 weight 1.00000E+00 volume 2.52913E+05 ppm1 5.339 ppm2 2.251
ASSI { 1070} (resid 31 and name HA) (resid 31 and name HB1) 3.249 0.815 1.325 peak 1070 weight 1.00000E+00 volume 1.24144E+05 ppm1 5.349 ppm2 2.484
ASSI { 1074} (resid 31 and name HB2) (resid 31 and name HB1) 2.076 0.196 2.208 peak 1074 weight 1.00000E+00 volume 1.63508E+05 ppm1 2.492 ppm2 2.266
ASSI { 1075} (resid 31 and name HB2) (resid 31 and name HB1) 2.355 0.475 2.236 peak 1075 weight 1.00000E+00 volume 1.07427E+05 ppm1 2.250 ppm2 2.500
ASSI { 1068} (resid 31 and name HA) (resid 35 and name HB1) 2.445 0.565 1.245 peak 1068 weight 1.00000E+00 volume 7.04850E+04 ppm1 5.339 ppm2 2.063
ASSI { 1069} (resid 31 and name HA) (resid 36 and name HB2) 2.616 0.625 2.262 peak 1069 weight 1.00000E+00 volume 4.55972E+05 ppm1 5.344 ppm2 1.857
!HD1# changed to 2#
ASSI { 1593} (resid 31 and name HA) (resid 36 and name HD2#) 2.434 0.554 2.643 peak 1593 weight 1.00000E+00 volume 8.20832E+04 ppm1 0.937 ppm2 5.332
OR { 1593} (resid 36 and name HD2#) (resid 29 and name HA)
ASSI { 188} (resid 32 and name HA) (resid 32 and name HB2) 2.510 0.593 1.251 peak 188 weight 1.00000E+00 volume 3.48304E+04 ppm1 2.553 ppm2 4.911
ASSI { 191} (resid 32 and name HA) (resid 32 and name HB1) 2.244 0.364 1.224 peak 191 weight 1.00000E+00 volume 1.36815E+05 ppm1 4.899 ppm2 2.834
ASSI { 192} (resid 32 and name HA) (resid 32 and name HB2) 2.092 0.212 1.209 peak 192 weight 1.00000E+00 volume 1.74244E+06 ppm1 4.896 ppm2 2.552
ASSI { 193} (resid 32 and name HB2) (resid 32 and name HB1) 1.873 0.00 2.187 peak 193 weight 1.00000E+00 volume 3.38235E+06 ppm1 2.551 ppm2 2.837
ASSI { 194} (resid 32 and name HB2) (resid 32 and name HB1) 1.800 0.00 2.179 peak 194 weight 1.00000E+00 volume 4.47166E+06 ppm1 2.813 ppm2 2.539
ASSI { 1686} (resid 33 and name HA2) (resid 33 and name HA1) 2.047 0.167 0.205 peak 1686 weight 1.00000E+00 volume 1.98570E+06 ppm1 3.642 ppm2 4.009
ASSI { 1687} (resid 33 and name HA2) (resid 33 and name HA1) 2.418 0.538 0.242 peak 1687 weight 1.00000E+00 volume 6.78367E+04 ppm1 3.984 ppm2 3.658
ASSI { 185} (resid 34 and name HB2) (resid 34 and name HA) 2.282 0.402 1.228 peak 185 weight 1.00000E+00 volume 8.64846E+04 ppm1 4.601 ppm2 2.803
ASSI { 186} (resid 34 and name HB1) (resid 34 and name HA) 2.474 0.582 1.247 peak 186 weight 1.00000E+00 volume 4.99475E+04 ppm1 4.600 ppm2 2.711
ASSI { 1795} (resid 34 and name HB1) (resid 34 and name HA) 2.703 0.651 1.27 peak 1795 weight 1.00000E+00 volume 4.05332E+04 ppm1 2.738 ppm2 4.600
ASSI { 1796} (resid 34 and name HB2) (resid 34 and name HA) 2.530 0.599 1.253 peak 1796 weight 1.00000E+00 volume 3.26744E+04 ppm1 2.812 ppm2 4.614
ASSI { 1073} (resid 35 and name HB1) (resid 31 and name HB1) 2.280 0.4 2.228 peak 1073 weight 1.00000E+00 volume 8.68702E+04 ppm1 2.491 ppm2 2.074
ASSI { 1789} (resid 35 and name HG1) (resid 35 and name HA) 2.438 0.558 1.244 peak 1789 weight 1.00000E+00 volume 4.98138E+04 ppm1 4.664 ppm2 2.177
ASSI { 1790} (resid 35 and name HB1) (resid 35 and name HA) 2.348 0.468 1.235 peak 1790 weight 1.00000E+00 volume 8.26626E+04 ppm1 4.664 ppm2 2.056
ASSI { 1791} (resid 35 and name HB2) (resid 35 and name HA) 2.393 0.513 1.239 peak 1791 weight 1.00000E+00 volume 5.72262E+04 ppm1 4.665 ppm2 1.934
!if this ASSI only doesnt work, remove this. I cant handle this anymore REMOVED.
!ASSI { 1793} (resid 35 and name HA) (resid 84 and name HG2#) 2.805 0.841 1.78 peak 1793 weight 1.00000E+00 volume 3.00087E+05 ppm1 4.664 ppm2 0.812
!OR { 1793} (resid 36 and name HG) (resid 35 and name HA)
!OR { 1793} (resid 35 and name HA) (resid 84 and name HD1#)
ASSI { 1091} (resid 36 and name HD1#) (resid 29 and name HA) 3.260 0.818 3.626 peak 1091 weight 1.00000E+00 volume 1.21747E+05 ppm1 5.283 ppm2 0.954
OR { 1091} (resid 29 and name HA) (resid 27 and name HB2)
ASSI { 1092} (resid 36 and name HD2#) (resid 29 and name HA) 2.870 0.701 2.687 peak 1092 weight 1.00000E+00 volume 3.52418E+04 ppm1 5.284 ppm2 1.149
OR { 1092} (resid 36 and name HB1) (resid 29 and name HA)
!resid 36 and name HD2#
ASSI { 1098} (resid 27 and name HD2#) (resid 29 and name HG) 2.715 0.655 2.672 peak 1098 weight 1.00000E+00 volume 3.22455E+04 ppm1 1.565 ppm2 1.177
!bound increased 1A
!ASSI { 1786} (resid 36 and name HA) (resid 30 and name HA) 2.669 0.801 1.267 peak 1786 weight 1.00000E+00 volume 3.25595E+04 ppm1 4.777 ppm2 4.459
!OR { 1786} (resid 83 and name HA) (resid 36 and name HA)
ASSI { 1064} (resid 36 and name HA) (resid 31 and name HA) 2.654 0.636 0.265 peak 1064 weight 1.00000E+00 volume 3.51864E+04 ppm1 5.349 ppm2 4.792
!ASSI { 1072} (resid 36 and name HB2) (resid 31 and name HB1) 2.317 0.597 2.232 peak 1072 weight 1.00000E+00 volume 8.25109E+04 ppm1 2.487 ppm2 1.866
ASSI { 1787} (resid 36 and name HA) (resid 31 and name HA) 2.829 0.689 0.283 peak 1787 weight 1.00000E+00 volume 2.85060E+05 ppm1 4.780 ppm2 5.347
ASSI { 1570} (resid 36 and name HG) (resid 36 and name HB1) 2.353 0.473 1.235 peak 1570 weight 1.00000E+00 volume 8.61524E+05 ppm1 1.118 ppm2 0.828
ASSI { 1571} (resid 36 and name HG) (resid 36 and name HB2) 2.413 0.533 1.241 peak 1571 weight 1.00000E+00 volume 7.39348E+05 ppm1 1.848 ppm2 0.843
ASSI { 1572} (resid 36 and name HD2#) (resid 36 and name HB2) 2.162 0.282 3.616 peak 1572 weight 1.00000E+00 volume 1.23679E+05 ppm1 1.846 ppm2 1.118
OR { 1572} (resid 36 and name HB2) (resid 36 and name HB1)
ASSI { 1579} (resid 36 and name HD2#) (resid 36 and name HG) 2.729 0.659 2.673 peak 1579 weight 1.00000E+00 volume 3.53911E+05 ppm1 0.832 ppm2 1.126
ASSI { 1582} (resid 36 and name HG) (resid 36 and name HB2) 2.121 0.241 1.212 peak 1582 weight 1.00000E+00 volume 1.60418E+06 ppm1 0.833 ppm2 1.843
ASSI { 1583} (resid 36 and name HB2) (resid 36 and name HB1) 2.033 0.153 2.203 peak 1583 weight 1.00000E+00 volume 2.06995E+06 ppm1 1.114 ppm2 1.844
ASSI { 1584} (resid 36 and name HA) (resid 36 and name HB1) 2.713 0.654 1.271 peak 1584 weight 1.00000E+00 volume 3.66248E+05 ppm1 1.116 ppm2 4.789
ASSI { 1585} (resid 36 and name HA) (resid 36 and name HB2) 2.976 0.733 1.298 peak 1585 weight 1.00000E+00 volume 1.54419E+04 ppm1 1.846 ppm2 4.780
!increased bound 1A
ASSI { 1586} (resid 36 and name HA) (resid 36 and name HG) 2.688 0.646 1.269 peak 1586 weight 1.00000E+00 volume 2.44440E+04 ppm1 0.835 ppm2 4.762
ASSI { 1587} (resid 36 and name HD1#) (resid 36 and name HB2) 2.027 0.147 4.503 peak 1587 weight 1.00000E+00 volume 2.44749E+05 ppm1 0.933 ppm2 1.834
ASSI { 1589} (resid 36 and name HD1#) (resid 36 and name HB1) 1.800 0.00 4.472 peak 1589 weight 1.00000E+00 volume 3.83306E+05 ppm1 0.937 ppm2 1.126
ASSI { 1592} (resid 36 and name HA) (resid 36 and name HD1#) 1.955 0.075 3.495 peak 1592 weight 1.00000E+00 volume 3.53899E+05 ppm1 0.936 ppm2 4.772
ASSI { 1782} (resid 36 and name HA) (resid 36 and name HD1#) 2.470 0.581 3.547 peak 1782 weight 1.00000E+00 volume 6.91100E+04 ppm1 4.781 ppm2 0.956
ASSI { 1784} (resid 36 and name HA) (resid 36 and name HB1) 2.811 0.683 1.281 peak 1784 weight 1.00000E+00 volume 3.67148E+04 ppm1 4.780 ppm2 1.128
OR { 1784} (resid 36 and name HA) (resid 36 and name HD2#)
ASSI { 1785} (resid 36 and name HA) (resid 36 and name HB2) 2.829 0.689 1.283 peak 1785 weight 1.00000E+00 volume 2.22631E+04 ppm1 4.778 ppm2 1.866
ASSI { 1783} (resid 36 and name HA) (resid 37 and name HG2) 3.013 0.744 1.301 peak 1783 weight 1.00000E+00 volume 2.17378E+04 ppm1 4.781 ppm2 1.363
ASSI { 529} (resid 36 and name HD2#) (resid 79 and name HD1#) 2.183 0.303 5.018 peak 529 weight 1.00000E+00 volume 1.34989E+06 ppm1 0.400 ppm2 1.123
ASSI { 1590} (resid 36 and name HD1#) (resid 84 and name HG2#) 1.873 0.00 4.087 peak 1590 weight 1.00000E+00 volume -3.38530E+06 ppm1 0.937 ppm2 0.768
ASSI { 195} (resid 37 and name HD2) (resid 32 and name HB2) 2.687 0.646 2.269 peak 195 weight 1.00000E+00 volume 3.88557E+05 ppm1 2.541 ppm2 1.597
ASSI { 196} (resid 37 and name HD2) (resid 32 and name HB1) 2.752 0.666 2.275 peak 196 weight 1.00000E+00 volume 3.68015E+04 ppm1 2.814 ppm2 1.602
ASSI { 198} (resid 37 and name HG2) (resid 32 and name HB2) 2.838 0.691 2.284 peak 198 weight 1.00000E+00 volume 2.94906E+04 ppm1 2.541 ppm2 1.312
ASSI { 199} (resid 37 and name HG2) (resid 32 and name HB1) 2.848 0.694 2.285 peak 199 weight 1.00000E+00 volume 2.21724E+04 ppm1 2.808 ppm2 1.305
ASSI { 1372} (resid 37 and name HA) (resid 37 and name HB2) 2.667 0.64 1.267 peak 1372 weight 1.00000E+00 volume 4.06472E+05 ppm1 4.842 ppm2 1.759
ASSI { 1373} (resid 37 and name HA) (resid 37 and name HB1) 2.426 0.546 1.243 peak 1373 weight 1.00000E+00 volume 6.37868E+04 ppm1 4.842 ppm2 1.590
ASSI { 1374} (resid 37 and name HA) (resid 37 and name HG2) 2.904 0.711 1.29 peak 1374 weight 1.00000E+00 volume 2.07692E+04 ppm1 4.842 ppm2 1.324
ASSI { 1376} (resid 37 and name HA) (resid 37 and name HB1) 2.536 0.601 1.254 peak 1376 weight 1.00000E+00 volume 5.60812E+04 ppm1 1.560 ppm2 4.848
ASSI { 1377} (resid 37 and name HA) (resid 37 and name HB2) 2.473 0.582 1.247 peak 1377 weight 1.00000E+00 volume 6.38557E+05 ppm1 1.721 ppm2 4.848
ASSI { 1378} (resid 37 and name HB1) (resid 37 and name HE2) 2.918 0.715 2.292 peak 1378 weight 1.00000E+00 volume 2.36609E+05 ppm1 1.558 ppm2 2.830
ASSI { 1379} (resid 37 and name HB2) (resid 37 and name HE2) 3.039 0.752 2.304 peak 1379 weight 1.00000E+00 volume 1.85389E+05 ppm1 1.721 ppm2 2.857
ASSI { 1382} (resid 37 and name HB2) (resid 37 and name HB1) 1.880 0 2.188 peak 1382 weight 1.00000E+00 volume 3.22254E+05 ppm1 1.719 ppm2 1.552
ASSI { 1383} (resid 37 and name HB2) (resid 37 and name HB1) 1.901 0.021 2.19 peak 1383 weight 1.00000E+00 volume 2.83551E+05 ppm1 1.559 ppm2 1.732
ASSI { 1384} (resid 37 and name HB1) (resid 37 and name HG2) 2.545 0.604 2.255 peak 1384 weight 1.00000E+00 volume 6.17394E+04 ppm1 1.561 ppm2 1.289
ASSI { 1385} (resid 37 and name HB2) (resid 37 and name HG2) 2.255 0.375 2.226 peak 1385 weight 1.00000E+00 volume 1.11010E+06 ppm1 1.719 ppm2 1.311
ASSI { 1386} (resid 37 and name HB1) (resid 37 and name HE1) 3.025 0.747 2.302 peak 1386 weight 1.00000E+00 volume 1.90881E+05 ppm1 1.556 ppm2 2.529
ASSI { 1387} (resid 37 and name HB2) (resid 37 and name HE1) 3.277 0.823 2.328 peak 1387 weight 1.00000E+00 volume 1.18091E+05 ppm1 1.721 ppm2 2.549
ASSI { 1388} (resid 37 and name HA) (resid 37 and name HG1) 2.672 0.642 1.267 peak 1388 weight 1.00000E+00 volume 4.01584E+05 ppm1 1.263 ppm2 4.840
ASSI { 1389} (resid 37 and name HA) (resid 37 and name HG2) 2.912 0.714 1.291 peak 1389 weight 1.00000E+00 volume 2.39656E+05 ppm1 1.330 ppm2 4.836
ASSI { 1390} (resid 37 and name HG2) (resid 37 and name HE2) 2.859 0.698 2.286 peak 1390 weight 1.00000E+00 volume 2.67387E+05 ppm1 1.322 ppm2 2.844
ASSI { 1391} (resid 37 and name HG1) (resid 37 and name HE2) 2.827 0.688 2.283 peak 1391 weight 1.00000E+00 volume 2.20768E+04 ppm1 1.255 ppm2 2.848
ASSI { 1392} (resid 37 and name HB2) (resid 37 and name HG2) 2.628 0.628 2.263 peak 1392 weight 1.00000E+00 volume 3.77453E+04 ppm1 1.329 ppm2 1.747
ASSI { 1393} (resid 37 and name HB1) (resid 37 and name HG2) 2.322 0.442 2.232 peak 1393 weight 1.00000E+00 volume 8.31677E+04 ppm1 1.328 ppm2 1.584
ASSI { 1394} (resid 37 and name HB1) (resid 37 and name HG1) 2.241 0.361 2.224 peak 1394 weight 1.00000E+00 volume 9.35585E+04 ppm1 1.253 ppm2 1.584
ASSI { 1396} (resid 37 and name HA) (resid 37 and name HD2) 2.908 0.712 1.291 peak 1396 weight 1.00000E+00 volume 1.18444E+04 ppm1 1.627 ppm2 4.832
ASSI { 1397} (resid 37 and name HA) (resid 37 and name HD1) 3.110 0.773 1.311 peak 1397 weight 1.00000E+00 volume 1.61398E+05 ppm1 1.587 ppm2 4.832
ASSI { 1398} (resid 37 and name HD2) (resid 37 and name HE2) 2.352 0.472 2.235 peak 1398 weight 1.00000E+00 volume 2.95938E+04 ppm1 1.621 ppm2 2.878
ASSI { 1399} (resid 37 and name HD1) (resid 37 and name HE2) 2.435 0.555 2.244 peak 1399 weight 1.00000E+00 volume 1.95153E+04 ppm1 1.590 ppm2 2.870
ASSI { 1406} (resid 37 and name HA) (resid 37 and name HE2) 3.027 0.748 1.303 peak 1406 weight 1.00000E+00 volume 1.89836E+05 ppm1 2.877 ppm2 4.824
!resid 37 and name HD1
ASSI { 531} (resid 79 and name HG1) (resid 79 and name HD1#) 1.920 0.04 2.692 peak 531 weight 1.00000E+00 volume 3.31682E+05 ppm1 0.403 ppm2 1.566
ASSI { 1054} (resid 38 and name HB#) (resid 27 and name HD2#) 1.913 0.033 4.091 peak 1054 weight 1.00000E+00 volume 2.97684E+06 ppm1 1.118 ppm2 0.590
ASSI { 1055} (resid 38 and name HB#) (resid 27 and name HG) 2.131 0.251 2.713 peak 1055 weight 1.00000E+00 volume 1.56083E+06 ppm1 1.120 ppm2 0.412
ASSI { 1169} (resid 38 and name HA) (resid 27 and name HD2#) 2.734 0.66 2.673 peak 1169 weight 1.00000E+00 volume 3.49575E+05 ppm1 0.622 ppm2 5.360
!resid 28 and name HB2
ASSI { 1052} (resid 38 and name HB#) (resid 76 and name HB1) 1.800 0.00 3.000 peak 1052 weight 1.00000E+00 volume 5.01538E+06 ppm1 1.117 ppm2 3.544
ASSI { 1778} (resid 38 and name HA) (resid 28 and name HB2) 2.959 0.728 1.296 peak 1778 weight 1.00000E+00 volume 1.73977E+04 ppm1 5.369 ppm2 3.543
ASSI { 1049} (resid 38 and name HA) (resid 29 and name HD1#) 2.314 0.434 2.631 peak 1049 weight 1.00000E+00 volume 9.51485E+05 ppm1 5.366 ppm2 0.731
ASSI { 1053} (resid 38 and name HB#) (resid 29 and name HD1#) 1.963 0.083 4.096 peak 1053 weight 1.00000E+00 volume 2.55347E+06 ppm1 1.116 ppm2 0.714
ASSI { 1050} (resid 38 and name HB#) (resid 38 and name HA) 1.970 0.09 1.697 peak 1050 weight 1.00000E+00 volume 2.49906E+06 ppm1 5.364 ppm2 1.126
ASSI { 1051} (resid 38 and name HB#) (resid 38 and name HA) 1.903 0.023 1.69 peak 1051 weight 1.00000E+00 volume 3.07276E+06 ppm1 1.121 ppm2 5.368
ASSI { 544} (resid 38 and name HB#) (resid 76 and name HB1) 2.451 0.571 2.745 peak 544 weight 1.00000E+00 volume 7.65751E+04 ppm1 3.511 ppm2 1.126
ASSI { 545} (resid 38 and name HB#) (resid 76 and name HB2) 2.380 0.5 2.738 peak 545 weight 1.00000E+00 volume 8.41091E+04 ppm1 3.595 ppm2 1.130
ASSI { 1779} (resid 38 and name HB#) (resid 79 and name HB) 2.745 0.664 1.775 peak 1779 weight 1.00000E+00 volume 2.68099E+05 ppm1 1.117 ppm2 1.425
ASSI { 1041} (resid 39 and name HA) (resid 28 and name HB2) 2.555 0.595 2.255 peak 1041 weight 1.00000E+00 volume 5.25365E+05 ppm1 4.542 ppm2 3.578
ASSI { 1045} (resid 39 and name HB) (resid 28 and name HB1) 3.293 0.828 1.329 peak 1045 weight 1.00000E+00 volume 1.14585E+05 ppm1 4.066 ppm2 3.463
ASSI { 1046} (resid 39 and name HB) (resid 28 and name HB2) 4.220 1.106 1.422 peak 1046 weight 1.00000E+00 volume 2.43212E+04 ppm1 4.066 ppm2 3.589
ASSI { 1133} (resid 39 and name HG1) (resid 28 and name HB2) 2.644 0.633 1.264 peak 1133 weight 1.00000E+00 volume 4.31137E+04 ppm1 3.594 ppm2 1.160
ASSI { 1134} (resid 39 and name HG1) (resid 28 and name HB1) 2.696 0.649 1.27 peak 1134 weight 1.00000E+00 volume 3.80516E+05 ppm1 3.444 ppm2 1.164
ASSI { 1040} (resid 39 and name HA) (resid 39 and name HG1) 2.017 0.137 2.202 peak 1040 weight 1.00000E+00 volume 2.16718E+06 ppm1 4.544 ppm2 1.161
ASSI { 1042} (resid 39 and name HA) (resid 39 and name HB) 2.192 0.312 1.219 peak 1042 weight 1.00000E+00 volume 1.31817E+06 ppm1 4.546 ppm2 4.091
ASSI { 1043} (resid 39 and name HB) (resid 39 and name HG1) 2.017 0.137 1.202 peak 1043 weight 1.00000E+00 volume 2.16810E+06 ppm1 4.066 ppm2 1.171
ASSI { 1044} (resid 39 and name HA) (resid 39 and name HB) 2.263 0.383 1.226 peak 1044 weight 1.00000E+00 volume 1.08793E+06 ppm1 4.069 ppm2 4.540
ASSI { 1047} (resid 39 and name HA) (resid 39 and name HG2#) 2.157 0.177 1.716 peak 1047 weight 1.00000E+00 volume 1.45234E+06 ppm1 1.149 ppm2 4.549
ASSI { 1048} (resid 39 and name HB) (resid 39 and name HG2#) 2.067 0.087 1.707 peak 1048 weight 1.00000E+00 volume 1.87592E+06 ppm1 1.150 ppm2 4.099
ASSI { 1015} (resid 40 and name HA) (resid 26 and name HG2) 2.434 0.474 2.243 peak 1015 weight 1.00000E+00 volume 7.02516E+05 ppm1 5.566 ppm2 1.170
ASSI { 1018} (resid 40 and name HA) (resid 26 and name HB2) 3.253 0.816 1.325 peak 1018 weight 1.00000E+00 volume 1.23205E+05 ppm1 5.567 ppm2 1.769
OR { 1018} (resid 40 and name HA) (resid 27 and name HB1)
ASSI { 1773} (resid 40 and name HA) (resid 26 and name HG1) 3.405 0.862 1.341 peak 1773 weight 1.00000E+00 volume 1.18338E+04 ppm1 5.571 ppm2 1.302
ASSI { 1013} (resid 40 and name HA) (resid 27 and name HD2#) 2.789 0.677 2.679 peak 1013 weight 1.00000E+00 volume 3.51386E+04 ppm1 5.567 ppm2 0.643
ASSI { 1021} (resid 40 and name HA) (resid 27 and name HA) 2.111 0.231 0.211 peak 1021 weight 1.00000E+00 volume 1.65176E+06 ppm1 5.566 ppm2 4.682
ASSI { 1026} (resid 40 and name HB2) (resid 27 and name HA) 2.965 0.73 1.297 peak 1026 weight 1.00000E+00 volume 1.98864E+04 ppm1 3.608 ppm2 4.681
ASSI { 1027} (resid 40 and name HB2) (resid 27 and name HA) 3.154 0.786 1.315 peak 1027 weight 1.00000E+00 volume 1.64986E+04 ppm1 3.684 ppm2 4.681
ASSI { 1038} (resid 40 and name HB1) (resid 27 and name HD2#) 3.144 0.783 3.714 peak 1038 weight 1.00000E+00 volume 1.51414E+05 ppm1 3.691 ppm2 0.638
ASSI { 1039} (resid 40 and name HB2) (resid 27 and name HD2#) 2.964 0.729 3.696 peak 1039 weight 1.00000E+00 volume 2.15379E+05 ppm1 3.609 ppm2 0.634
ASSI { 1137} (resid 40 and name HA) (resid 27 and name HA) 2.335 0.455 0.234 peak 1137 weight 1.00000E+00 volume 9.01232E+05 ppm1 4.673 ppm2 5.558
ASSI { 1138} (resid 40 and name HB2) (resid 27 and name HA) 2.591 0.617 1.259 peak 1138 weight 1.00000E+00 volume 4.83390E+05 ppm1 4.673 ppm2 3.639
ASSI { 1166} (resid 40 and name HB2) (resid 27 and name HD2#) 1.855 0.00 3.586 peak 1166 weight 1.00000E+00 volume 3.90239E+05 ppm1 0.623 ppm2 3.598
ASSI { 1170} (resid 40 and name HA) (resid 27 and name HD2#) 2.772 0.672 2.677 peak 1170 weight 1.00000E+00 volume 4.41083E+04 ppm1 0.628 ppm2 5.587
!ASSI { 1821} (resid 40 and name HB2) (resid 27 and name HG) 3.009 0.903 1.301 peak 1821 weight 1.00000E+00 volume 1.99208E+04 ppm1 0.362 ppm2 3.604
ASSI { 1024} (resid 40 and name HA) (resid 40 and name HB2) 2.367 0.487 1.237 peak 1024 weight 1.00000E+00 volume 9.13162E+04 ppm1 3.692 ppm2 5.584
ASSI { 1025} (resid 40 and name HA) (resid 40 and name HB2) 2.245 0.365 1.225 peak 1025 weight 1.00000E+00 volume 1.16348E+05 ppm1 3.606 ppm2 5.591
ASSI { 1028} (resid 40 and name HA) (resid 40 and name HB1) 2.090 0.21 1.209 peak 1028 weight 1.00000E+00 volume 8.12199E+04 ppm1 5.566 ppm2 3.737
ASSI { 1029} (resid 40 and name HB2) (resid 40 and name HB1) 1.800 0.00 2.172 peak 1029 weight 1.00000E+00 volume 5.01440E+05 ppm1 3.609 ppm2 3.728
ASSI { 1030} (resid 40 and name HB2) (resid 40 and name HB1) 1.800 0.00 2.172 peak 1030 weight 1.00000E+00 volume 5.08647E+05 ppm1 3.690 ppm2 3.618
ASSI { 1031} (resid 40 and name HA) (resid 40 and name HB2) 1.831 0.00 1.183 peak 1031 weight 1.00000E+00 volume 3.87574E+06 ppm1 5.566 ppm2 3.635
ASSI { 1558} (resid 40 and name HA) (resid 41 and name HB2) 4.199 1.1 1.42 peak 1558 weight 1.00000E+00 volume 2.66765E+04 ppm1 3.772 ppm2 5.586
OR { 1558} (resid 40 and name HA) (resid 41 and name HB1)
ASSI { 1422} (resid 41 and name HB2) (resid 26 and name HB2) 2.623 0.627 1.262 peak 1422 weight 1.00000E+00 volume 4.49647E+04 ppm1 1.768 ppm2 3.775
ASSI { 1423} (resid 41 and name HB2) (resid 26 and name HB1) 2.619 0.626 2.262 peak 1423 weight 1.00000E+00 volume 5.00837E+04 ppm1 1.644 ppm2 3.779
ASSI { 1434} (resid 41 and name HB2) (resid 26 and name HD2) 2.812 0.683 2.281 peak 1434 weight 1.00000E+00 volume 2.67614E+04 ppm1 1.555 ppm2 3.801
ASSI { 1441} (resid 41 and name HB2) (resid 26 and name HE2) 3.226 0.808 2.323 peak 1441 weight 1.00000E+00 volume 1.29591E+05 ppm1 2.909 ppm2 3.768
ASSI { 1555} (resid 41 and name HB1) (resid 26 and name HG1) 3.290 0.827 2.329 peak 1555 weight 1.00000E+00 volume 1.15258E+05 ppm1 3.773 ppm2 1.294
ASSI { 1770} (resid 41 and name HB2) (resid 26 and name HB1) 2.142 0.182 2.214 peak 1770 weight 1.00000E+00 volume 1.51358E+06 ppm1 3.771 ppm2 1.649
OR { 1770} (resid 41 and name HB1) (resid 26 and name HB1)
ASSI { 1771} (resid 41 and name HB2) (resid 26 and name HG2) 2.608 0.623 2.261 peak 1771 weight 1.00000E+00 volume 3.68131E+04 ppm1 3.773 ppm2 1.179
OR { 1771} (resid 41 and name HB1) (resid 26 and name HG2)
ASSI { 1557} (resid 41 and name HA) (resid 41 and name HB1) 2.190 0.31 1.219 peak 1557 weight 1.00000E+00 volume 1.32620E+06 ppm1 3.774 ppm2 4.660
OR { 1557} (resid 41 and name HA) (resid 41 and name HB2)
ASSI { 1767} (resid 41 and name HA) (resid 41 and name HB2) 1.845 0.00 1.184 peak 1767 weight 1.00000E+00 volume 5.09006E+05 ppm1 4.643 ppm2 3.751
ASSI { 1768} (resid 41 and name HA) (resid 41 and name HB1) 1.871 0.00 1.187 peak 1768 weight 1.00000E+00 volume 3.57568E+05 ppm1 4.643 ppm2 3.804
ASSI { 177} (resid 42 and name HA) (resid 42 and name HB1) 2.304 0.424 1.23 peak 177 weight 1.00000E+00 volume 8.30456E+04 ppm1 4.385 ppm2 2.621
ASSI { 178} (resid 42 and name HA) (resid 42 and name HB2) 2.217 0.337 1.222 peak 178 weight 1.00000E+00 volume 1.34052E+05 ppm1 4.385 ppm2 3.020
ASSI { 179} (resid 42 and name HA) (resid 42 and name HB1) 2.421 0.541 1.242 peak 179 weight 1.00000E+00 volume 6.90673E+04 ppm1 2.600 ppm2 4.407
ASSI { 180} (resid 42 and name HA) (resid 42 and name HB2) 2.299 0.419 1.23 peak 180 weight 1.00000E+00 volume 9.89245E+05 ppm1 3.005 ppm2 4.387
ASSI { 181} (resid 42 and name HB2) (resid 42 and name HB1) 2.00 0.00 2.174 peak 181 weight 1.00000E+00 volume 5.25634E+06 ppm1 2.605 ppm2 3.022
ASSI { 182} (resid 42 and name HB2) (resid 42 and name HB1) 2.00 0.00 2.174 peak 182 weight 1.00000E+00 volume 5.31716E+06 ppm1 3.007 ppm2 2.608
ASSI { 1005} (resid 43 and name HB#) (resid 41 and name HA) 2.772 0.772 1.777 peak 1005 weight 1.00000E+00 volume 3.63039E+04 ppm1 1.294 ppm2 4.654
ASSI { 1003} (resid 43 and name HA) (resid 43 and name HB#) 2.00 0.00 1.677 peak 1003 weight 1.00000E+00 volume 3.10244E+05 ppm1 1.294 ppm2 3.914
ASSI { 63} (resid 44 and name HA2) (resid 44 and name HA1) 2.00 0.00 0.184 peak 63 weight 1.00000E+00 volume 3.76162E+06 ppm1 3.480 ppm2 4.116
ASSI { 64} (resid 44 and name HA2) (resid 44 and name HA1) 2.00 0.00 0.183 peak 64 weight 1.00000E+00 volume 3.89514E+06 ppm1 4.105 ppm2 3.486
ASSI { 998} (resid 45 and name HB1) (resid 24 and name HB2) 2.844 0.693 2.284 peak 998 weight 1.00000E+00 volume 1.05716E+04 ppm1 3.280 ppm2 1.638
ASSI { 999} (resid 45 and name HB1) (resid 24 and name HB1) 3.063 0.759 1.306 peak 999 weight 1.00000E+00 volume 7.23160E+03 ppm1 3.280 ppm2 1.793
!inc bound 1A
ASSI { 1001} (resid 45 and name HB2) (resid 24 and name HB2) 2.235 0.355 3.223 peak 1001 weight 1.00000E+00 volume 1.82321E+04 ppm1 2.838 ppm2 1.611
ASSI { 1444} (resid 45 and name HB1) (resid 24 and name HB2) 2.875 0.702 2.287 peak 1444 weight 1.00000E+00 volume 2.77637E+04 ppm1 1.618 ppm2 3.290
ASSI { 1447} (resid 45 and name HB1) (resid 24 and name HB1) 3.223 0.807 1.322 peak 1447 weight 1.00000E+00 volume 1.61305E+04 ppm1 1.772 ppm2 3.283
ASSI { 75} (resid 45 and name HB1) (resid 25 and name HA2) 3.189 0.797 1.319 peak 75 weight 1.00000E+00 volume 1.38900E+05 ppm1 3.410 ppm2 3.222
ASSI { 81} (resid 45 and name HB1) (resid 25 and name HA1) 2.529 0.499 1.253 peak 81 weight 1.00000E+00 volume 2.77379E+04 ppm1 4.386 ppm2 3.200
ASSI { 987} (resid 45 and name HB1) (resid 25 and name HA1) 3.031 0.749 1.303 peak 987 weight 1.00000E+00 volume 1.88504E+05 ppm1 3.280 ppm2 4.418
ASSI { 988} (resid 45 and name HB2) (resid 25 and name HA1) 2.557 0.507 1.256 peak 988 weight 1.00000E+00 volume 5.22473E+05 ppm1 2.838 ppm2 4.425
ASSI { 983} (resid 45 and name HD#) (resid 45 and name HB2) 2.862 0.699 3.686 peak 983 weight 1.00000E+00 volume 1.02486E+04 ppm1 2.836 ppm2 7.091
ASSI { 984} (resid 45 and name HD#) (resid 45 and name HB1) 2.763 0.669 3.676 peak 984 weight 1.00000E+00 volume 1.46679E+04 ppm1 3.283 ppm2 7.091
ASSI { 985} (resid 45 and name HB2) (resid 45 and name HA) 2.812 0.683 1.281 peak 985 weight 1.00000E+00 volume 1.54337E+04 ppm1 2.838 ppm2 4.872
ASSI { 986} (resid 45 and name HB1) (resid 45 and name HA) 2.609 0.623 1.261 peak 986 weight 1.00000E+00 volume 2.35534E+04 ppm1 3.283 ppm2 4.872
ASSI { 989} (resid 45 and name HD#) (resid 45 and name HA) 2.621 0.626 2.662 peak 989 weight 1.00000E+00 volume 4.51045E+05 ppm1 4.854 ppm2 7.073
ASSI { 991} (resid 45 and name HB2) (resid 45 and name HA) 2.280 0.4 1.228 peak 991 weight 1.00000E+00 volume 1.03962E+06 ppm1 4.850 ppm2 2.847
ASSI { 995} (resid 45 and name HB2) (resid 45 and name HB1) 1.921 0.041 2.192 peak 995 weight 1.00000E+00 volume 9.98901E+04 ppm1 3.286 ppm2 2.838
ASSI { 996} (resid 45 and name HB2) (resid 45 and name HB1) 2.074 0.194 2.207 peak 996 weight 1.00000E+00 volume 8.76956E+04 ppm1 2.841 ppm2 3.302
ASSI { 1545} (resid 45 and name HB1) (resid 45 and name HA) 2.228 0.348 1.223 peak 1545 weight 1.00000E+00 volume 1.19354E+06 ppm1 4.857 ppm2 3.299
ASSI { 59} (resid 46 and name HA1) (resid 24 and name HB1) 3.388 0.856 1.339 peak 59 weight 1.00000E+00 volume 1.24768E+04 ppm1 3.580 ppm2 1.773
ASSI { 62} (resid 46 and name HA2) (resid 24 and name HB1) 3.488 0.886 1.349 peak 62 weight 1.00000E+00 volume 8.11463E+04 ppm1 4.981 ppm2 1.762
ASSI { 53} (resid 46 and name HA2) (resid 46 and name HA1) 1.832 0.00 0.183 peak 53 weight 1.00000E+00 volume 3.71121E+05 ppm1 3.577 ppm2 4.983
ASSI { 54} (resid 46 and name HA2) (resid 46 and name HA1) 1.865 0.00 0.187 peak 54 weight 1.00000E+00 volume 3.61671E+05 ppm1 4.981 ppm2 3.603
ASSI { 57} (resid 46 and name HA1) (resid 47 and name HD1#) 2.906 0.712 1.791 peak 57 weight 1.00000E+00 volume 2.42810E+05 ppm1 3.576 ppm2 1.008
ASSI { 60} (resid 46 and name HA2) (resid 47 and name HD1#) 2.828 0.688 1.783 peak 60 weight 1.00000E+00 volume 4.11420E+04 ppm1 4.985 ppm2 1.004
ASSI { 55} (resid 46 and name HA2) (resid 71 and name HA) 2.394 0.514 0.239 peak 55 weight 1.00000E+00 volume 6.74221E+04 ppm1 4.981 ppm2 3.810
ASSI { 56} (resid 46 and name HA1) (resid 71 and name HA) 2.455 0.575 0.246 peak 56 weight 1.00000E+00 volume 4.83324E+04 ppm1 3.577 ppm2 3.811
ASSI { 644} (resid 46 and name HA2) (resid 71 and name HA) 2.113 0.233 0.211 peak 644 weight 1.00000E+00 volume 1.61052E+05 ppm1 3.800 ppm2 4.975
ASSI { 646} (resid 46 and name HA1) (resid 71 and name HA) 2.613 0.624 0.261 peak 646 weight 1.00000E+00 volume 4.59069E+05 ppm1 3.796 ppm2 3.611
ASSI { 964} (resid 47 and name HG2#) (resid 22 and name HE1) 2.796 0.679 2.78 peak 964 weight 1.00000E+00 volume 3.06118E+05 ppm1 1.117 ppm2 3.152
OR { 964} (resid 47 and name HG2#) (resid 22 and name HE2)
ASSI { 1483} (resid 47 and name HA) (resid 22 and name HD2) 2.785 0.676 1.279 peak 1483 weight 1.00000E+00 volume 3.13117E+05 ppm1 1.778 ppm2 3.958
ASSI { 940} (resid 47 and name HB) (resid 47 and name HA) 3.024 0.747 0.302 peak 940 weight 1.00000E+00 volume 4.08792E+03 ppm1 2.151 ppm2 4.030
ASSI { 942} (resid 47 and name HB) (resid 47 and name HA) 2.877 0.703 0.288 peak 942 weight 1.00000E+00 volume 2.57926E+05 ppm1 4.006 ppm2 2.175
ASSI { 943} (resid 47 and name HG12) (resid 47 and name HA) 2.244 0.364 1.224 peak 943 weight 1.00000E+00 volume 1.14379E+06 ppm1 4.002 ppm2 1.179
ASSI { 945} (resid 47 and name HD1#) (resid 47 and name HA) 2.628 0.628 1.763 peak 945 weight 1.00000E+00 volume 4.43434E+05 ppm1 4.006 ppm2 1.017
ASSI { 946} (resid 47 and name HB) (resid 47 and name HD1#) 2.451 0.571 1.745 peak 946 weight 1.00000E+00 volume 4.58804E+04 ppm1 2.154 ppm2 0.995
ASSI { 947} (resid 47 and name HB) (resid 47 and name HG2#) 2.301 0.421 1.73 peak 947 weight 1.00000E+00 volume 8.06372E+04 ppm1 2.158 ppm2 1.134
ASSI { 951} (resid 47 and name HA) (resid 47 and name HG2#) 2.322 0.442 1.732 peak 951 weight 1.00000E+00 volume 8.74724E+04 ppm1 4.001 ppm2 1.130
ASSI { 952} (resid 47 and name HG12) (resid 47 and name HA) 2.520 0.596 1.252 peak 952 weight 1.00000E+00 volume 5.70652E+05 ppm1 1.224 ppm2 4.013
ASSI { 953} (resid 47 and name HG11) (resid 47 and name HA) 2.565 0.61 1.257 peak 953 weight 1.00000E+00 volume 5.12553E+05 ppm1 1.752 ppm2 4.013
ASSI { 954} (resid 47 and name HG11) (resid 47 and name HB) 2.624 0.627 1.262 peak 954 weight 1.00000E+00 volume 4.47964E+05 ppm1 1.748 ppm2 2.177
ASSI { 955} (resid 47 and name HG12) (resid 47 and name HB) 2.634 0.63 1.263 peak 955 weight 1.00000E+00 volume 4.37093E+05 ppm1 1.217 ppm2 2.182
ASSI { 956} (resid 47 and name HG12) (resid 47 and name HG11) 1.800 0.00 2.176 peak 956 weight 1.00000E+00 volume 4.84626E+06 ppm1 1.219 ppm2 1.710
ASSI { 957} (resid 47 and name HG12) (resid 47 and name HG11) 1.914 0.034 2.191 peak 957 weight 1.00000E+00 volume 2.97537E+06 ppm1 1.743 ppm2 1.233
ASSI { 958} (resid 47 and name HG11) (resid 47 and name HD1#) 2.114 0.234 2.711 peak 958 weight 1.00000E+00 volume 1.63868E+06 ppm1 1.746 ppm2 1.002
ASSI { 959} (resid 47 and name HG12) (resid 47 and name HD1#) 2.123 0.243 2.712 peak 959 weight 1.00000E+00 volume 1.59502E+06 ppm1 1.220 ppm2 0.988
ASSI { 960} (resid 47 and name HG11) (resid 47 and name HG2#) 1.973 0.093 2.697 peak 960 weight 1.00000E+00 volume 3.40907E+05 ppm1 1.118 ppm2 1.776
OR { 960} (resid 69 and name HB2) (resid 47 and name HG2#)
ASSI { 961} (resid 47 and name HB) (resid 47 and name HG2#) 1.880 0 1.688 peak 961 weight 1.00000E+00 volume 3.31164E+06 ppm1 1.117 ppm2 2.177
ASSI { 965} (resid 47 and name HA) (resid 47 and name HG2#) 2.028 0.148 1.703 peak 965 weight 1.00000E+00 volume 2.10120E+06 ppm1 1.115 ppm2 3.996
ASSI { 1757} (resid 47 and name HD1#) (resid 47 and name HA) 2.581 0.614 1.758 peak 1757 weight 1.00000E+00 volume 6.32208E+04 ppm1 0.976 ppm2 3.996
ASSI { 1760} (resid 47 and name HB) (resid 47 and name HD1#) 2.110 0.23 1.711 peak 1760 weight 1.00000E+00 volume 1.65602E+06 ppm1 0.976 ppm2 2.183
ASSI { 1762} (resid 47 and name HG12) (resid 47 and name HD1#) 2.182 0.302 2.718 peak 1762 weight 1.00000E+00 volume 3.49108E+05 ppm1 0.977 ppm2 1.196
!inc bound 1A
ASSI { 933} (resid 47 and name HB) (resid 48 and name HA) 3.012 0.744 1.301 peak 933 weight 1.00000E+00 volume 1.11239E+04 ppm1 4.421 ppm2 2.180
ASSI { 937} (resid 47 and name HG12) (resid 48 and name HA) 2.723 0.657 1.272 peak 937 weight 1.00000E+00 volume 3.58519E+05 ppm1 4.418 ppm2 1.182
OR { 937} (resid 48 and name HA) (resid 24 and name HG2)
ASSI { 948} (resid 47 and name HB) (resid 69 and name HB2) 2.626 0.628 1.263 peak 948 weight 1.00000E+00 volume 4.46100E+05 ppm1 2.156 ppm2 1.746
OR { 948} (resid 47 and name HG11) (resid 47 and name HB)
!resid 69 and name HB2
ASSI { 950} (resid 47 and name HA) (resid 47 and name HG12) 2.464 0.579 1.246 peak 950 weight 1.00000E+00 volume 6.77938E+04 ppm1 4.007 ppm2 1.785
ASSI { 1761} (resid 47 and name HD1#) (resid 69 and name HB2) 1.889 0.009 2.689 peak 1761 weight 1.00000E+00 volume 3.86654E+05 ppm1 0.978 ppm2 1.765
OR { 1761} (resid 47 and name HG11) (resid 47 and name HD1#)
ASSI { 929} (resid 48 and name HB1) (resid 24 and name HB1) 2.604 0.621 1.26 peak 929 weight 1.00000E+00 volume 4.64939E+04 ppm1 4.267 ppm2 1.791
OR { 929} (resid 48 and name HB1) (resid 69 and name HB2)
OR { 929} (resid 48 and name HB1) (resid 47 and name HG11)
ASSI { 930} (resid 48 and name HB1) (resid 24 and name HD2) 3.197 0.799 2.32 peak 930 weight 1.00000E+00 volume 1.36928E+05 ppm1 4.272 ppm2 1.413
ASSI { 931} (resid 48 and name HB1) (resid 24 and name HG2) 2.721 0.656 2.272 peak 931 weight 1.00000E+00 volume 4.69131E+04 ppm1 4.269 ppm2 1.129
OR { 931} (resid 48 and name HB1) (resid 47 and name HG2#)
ASSI { 936} (resid 48 and name HA) (resid 24 and name HD2) 2.505 0.591 1.25 peak 936 weight 1.00000E+00 volume 4.96442E+04 ppm1 4.415 ppm2 1.387
ASSI { 928} (resid 48 and name HB1) (resid 47 and name HB) 3.042 0.753 1.304 peak 928 weight 1.00000E+00 volume 1.77059E+04 ppm1 4.265 ppm2 2.165
ASSI { 941} (resid 48 and name HB1) (resid 47 and name HB) 2.594 0.618 1.259 peak 941 weight 1.00000E+00 volume 4.79223E+05 ppm1 2.153 ppm2 4.177
OR { 941} (resid 68 and name HA) (resid 47 and name HB)
ASSI { 966} (resid 48 and name HB1) (resid 47 and name HG2#) 2.173 0.293 2.717 peak 966 weight 1.00000E+00 volume 1.46711E+05 ppm1 1.113 ppm2 4.251
ASSI { 970} (resid 48 and name HA) (resid 47 and name HG2#) 2.958 0.727 1.796 peak 970 weight 1.00000E+00 volume 2.50391E+04 ppm1 1.119 ppm2 4.420
ASSI { 921} (resid 48 and name HB2) (resid 48 and name HB1) 2.533 0.6 2.253 peak 921 weight 1.00000E+00 volume 6.84480E+04 ppm1 3.960 ppm2 4.274
ASSI { 922} (resid 48 and name HB2) (resid 48 and name HB1) 1.800 0.00 2.179 peak 922 weight 1.00000E+00 volume 5.10540E+05 ppm1 4.273 ppm2 3.961
ASSI { 923} (resid 48 and name HB1) (resid 48 and name HA) 2.067 0.187 1.207 peak 923 weight 1.00000E+00 volume 1.22750E+05 ppm1 4.267 ppm2 4.421
ASSI { 924} (resid 48 and name HB2) (resid 48 and name HA) 3.006 0.742 1.301 peak 924 weight 1.00000E+00 volume 1.25514E+04 ppm1 3.957 ppm2 4.437
ASSI { 934} (resid 48 and name HB2) (resid 48 and name HA) 2.028 0.148 1.203 peak 934 weight 1.00000E+00 volume 2.22004E+05 ppm1 4.418 ppm2 3.962
ASSI { 939} (resid 48 and name HB1) (resid 48 and name HA) 2.007 0.127 1.201 peak 939 weight 1.00000E+00 volume 1.67013E+05 ppm1 4.419 ppm2 4.275
ASSI { 935} (resid 48 and name HA) (resid 69 and name HB2) 2.672 0.642 1.267 peak 935 weight 1.00000E+00 volume 4.01523E+05 ppm1 4.418 ppm2 1.808
OR { 935} (resid 48 and name HA) (resid 24 and name HB1)
ASSI { 1831} (resid 49 and name HB1) (resid 24 and name HE2) 4.401 1.16 2.44 peak 1831 weight 1.00000E+00 volume 2.01087E+04 ppm1 2.610 ppm2 3.473
ASSI { 1542} (resid 49 and name HB2) (resid 49 and name HB1) 1.800 0.00 2.177 peak 1542 weight 1.00000E+00 volume 4.82602E+06 ppm1 2.873 ppm2 3.528
ASSI { 1543} (resid 49 and name HB2) (resid 49 and name HB1) 1.800 0.00 2.173 peak 1543 weight 1.00000E+00 volume 5.36450E+06 ppm1 3.508 ppm2 2.885
ASSI { 1546} (resid 49 and name HB1) (resid 49 and name HA) 2.300 0.42 1.23 peak 1546 weight 1.00000E+00 volume 9.87465E+05 ppm1 3.508 ppm2 4.882
ASSI { 1547} (resid 49 and name HB2) (resid 49 and name HA) 2.447 0.567 1.245 peak 1547 weight 1.00000E+00 volume 8.87740E+04 ppm1 2.872 ppm2 4.878
ASSI { 1548} (resid 49 and name HB1) (resid 49 and name HD#) 2.711 0.653 3.671 peak 1548 weight 1.00000E+00 volume 3.65100E+04 ppm1 3.511 ppm2 7.257
ASSI { 1549} (resid 49 and name HB2) (resid 49 and name HD#) 2.657 0.637 3.666 peak 1549 weight 1.00000E+00 volume 3.93313E+04 ppm1 2.872 ppm2 7.257
ASSI { 1747} (resid 49 and name HB1) (resid 49 and name HA) 2.266 0.386 1.227 peak 1747 weight 1.00000E+00 volume 1.26355E+05 ppm1 4.873 ppm2 3.521
ASSI { 1748} (resid 49 and name HB2) (resid 49 and name HA) 2.203 0.323 1.22 peak 1748 weight 1.00000E+00 volume 1.27170E+05 ppm1 4.867 ppm2 2.899
ASSI { 1751} (resid 49 and name HA) (resid 49 and name HD#) 2.476 0.583 2.648 peak 1751 weight 1.00000E+00 volume 5.52049E+04 ppm1 4.869 ppm2 7.254
ASSI { 1743} (resid 50 and name HB1) (resid 47 and name HG12) 2.769 0.671 2.277 peak 1743 weight 1.00000E+00 volume 1.76507E+04 ppm1 1.874 ppm2 1.206
ASSI { 1744} (resid 50 and name HB2) (resid 47 and name HG12) 2.780 0.674 2.278 peak 1744 weight 1.00000E+00 volume 1.86456E+04 ppm1 1.932 ppm2 1.199
ASSI { 927} (resid 50 and name HG2) (resid 48 and name HB1) 3.009 0.743 2.301 peak 927 weight 1.00000E+00 volume 1.92949E+04 ppm1 4.268 ppm2 2.312
ASSI { 1740} (resid 50 and name HA) (resid 49 and name HB2) 3.041 0.752 1.304 peak 1740 weight 1.00000E+00 volume 1.84780E+05 ppm1 4.311 ppm2 2.891
ASSI { 167} (resid 50 and name HA) (resid 50 and name HB1) 2.006 0.126 1.201 peak 167 weight 1.00000E+00 volume 1.54867E+05 ppm1 4.315 ppm2 1.898
OR { 167} (resid 50 and name HA) (resid 50 and name HB2)
ASSI { 168} (resid 50 and name HA) (resid 50 and name HG1) 2.355 0.475 1.235 peak 168 weight 1.00000E+00 volume 8.57476E+05 ppm1 4.315 ppm2 2.194
ASSI { 169} (resid 50 and name HA) (resid 50 and name HB1) 2.415 0.535 1.242 peak 169 weight 1.00000E+00 volume 7.36038E+05 ppm1 1.876 ppm2 4.324
ASSI { 170} (resid 50 and name HA) (resid 50 and name HB2) 2.403 0.523 1.24 peak 170 weight 1.00000E+00 volume 4.17483E+04 ppm1 1.931 ppm2 4.319
ASSI { 171} (resid 50 and name HB2) (resid 50 and name HG1) 2.273 0.393 2.227 peak 171 weight 1.00000E+00 volume 1.05907E+06 ppm1 1.931 ppm2 2.215
ASSI { 172} (resid 50 and name HB1) (resid 50 and name HG1) 2.417 0.537 2.242 peak 172 weight 1.00000E+00 volume 2.97377E+04 ppm1 1.877 ppm2 2.205
ASSI { 174} (resid 50 and name HA) (resid 50 and name HG1) 2.398 0.518 1.24 peak 174 weight 1.00000E+00 volume 7.68270E+05 ppm1 2.188 ppm2 4.316
ASSI { 176} (resid 50 and name HB2) (resid 50 and name HG1) 2.110 0.23 2.211 peak 176 weight 1.00000E+00 volume 1.29512E+05 ppm1 2.187 ppm2 1.899
ASSI { 1741} (resid 50 and name HA) (resid 50 and name HG2) 2.725 0.658 1.273 peak 1741 weight 1.00000E+00 volume 3.56797E+05 ppm1 4.317 ppm2 2.333
ASSI { 1742} (resid 50 and name HA) (resid 50 and name HB1) 2.081 0.201 1.208 peak 1742 weight 1.00000E+00 volume 4.90356E+04 ppm1 4.314 ppm2 1.815
ASSI { 1745} (resid 50 and name HG2) (resid 50 and name HG1) 1.800 0.00 2.172 peak 1745 weight 1.00000E+00 volume 5.03859E+05 ppm1 2.188 ppm2 2.339
ASSI { 1746} (resid 50 and name HG2) (resid 50 and name HG1) 1.800 0.00 2.172 peak 1746 weight 1.00000E+00 volume 8.26236E+05 ppm1 2.304 ppm2 2.173
ASSI { 1739} (resid 51 and name HA) (resid 50 and name HB2) 3.251 0.815 1.325 peak 1739 weight 1.00000E+00 volume 1.23743E+05 ppm1 4.805 ppm2 1.947
OR { 1739} (resid 51 and name HA) (resid 69 and name HD2)
ASSI { 156} (resid 51 and name HB1) (resid 51 and name HA) 2.222 0.342 1.222 peak 156 weight 1.00000E+00 volume 1.16140E+05 ppm1 4.804 ppm2 2.957
ASSI { 157} (resid 51 and name HB2) (resid 51 and name HA) 2.143 0.263 1.214 peak 157 weight 1.00000E+00 volume 1.14462E+05 ppm1 4.801 ppm2 2.424
ASSI { 158} (resid 51 and name HB2) (resid 51 and name HA) 2.426 0.546 1.243 peak 158 weight 1.00000E+00 volume 7.16021E+05 ppm1 2.430 ppm2 4.832
ASSI { 160} (resid 51 and name HB2) (resid 51 and name HB1) 1.800 0.00 2.176 peak 160 weight 1.00000E+00 volume 4.92703E+06 ppm1 2.433 ppm2 2.961
ASSI { 161} (resid 51 and name HB2) (resid 51 and name HB1) 1.800 0.00 2.179 peak 161 weight 1.00000E+00 volume 4.44905E+06 ppm1 2.935 ppm2 2.446
ASSI { 165} (resid 51 and name HA) (resid 69 and name HG2) 2.598 0.619 1.26 peak 165 weight 1.00000E+00 volume 4.75243E+05 ppm1 4.801 ppm2 1.786
OR { 165} (resid 51 and name HA) (resid 69 and name HB2)
ASSI { 166} (resid 51 and name HA) (resid 69 and name HG1) 3.103 0.771 1.31 peak 166 weight 1.00000E+00 volume 1.63705E+05 ppm1 4.801 ppm2 1.275
ASSI { 1707} (resid 51 and name HB1) (resid 69 and name HG1) 2.655 0.637 2.266 peak 1707 weight 1.00000E+00 volume 4.17063E+05 ppm1 1.290 ppm2 2.911
ASSI { 1708} (resid 51 and name HB1) (resid 69 and name HG2) 2.932 0.719 2.293 peak 1708 weight 1.00000E+00 volume 1.11155E+04 ppm1 1.758 ppm2 2.911
ASSI { 1711} (resid 51 and name HA) (resid 69 and name HG1) 2.446 0.486 1.245 peak 1711 weight 1.00000E+00 volume 3.75108E+04 ppm1 1.293 ppm2 4.888
ASSI { 1712} (resid 51 and name HA) (resid 69 and name HG2) 2.817 0.685 1.282 peak 1712 weight 1.00000E+00 volume 2.92566E+05 ppm1 1.760 ppm2 4.869
ASSI { 1733} (resid 52 and name HG2) (resid 50 and name HB1) 2.652 0.636 2.265 peak 1733 weight 1.00000E+00 volume 4.19961E+05 ppm1 1.215 ppm2 1.904
OR { 1733} (resid 52 and name HG2) (resid 50 and name HB2)
ASSI { 1734} (resid 52 and name HG1) (resid 50 and name HB2) 2.590 0.617 2.259 peak 1734 weight 1.00000E+00 volume 1.90656E+04 ppm1 1.144 ppm2 1.908
OR { 1734} (resid 52 and name HG1) (resid 50 and name HB1)
ASSI { 163} (resid 52 and name HD2) (resid 51 and name HB1) 2.891 0.707 2.289 peak 163 weight 1.00000E+00 volume 6.07590E+03 ppm1 2.932 ppm2 1.640
ASSI { 164} (resid 52 and name HD2) (resid 51 and name HA) 2.395 0.515 1.239 peak 164 weight 1.00000E+00 volume 5.58080E+04 ppm1 4.801 ppm2 1.621
ASSI { 1350} (resid 52 and name HB2) (resid 52 and name HG2) 2.486 0.586 2.249 peak 1350 weight 1.00000E+00 volume 5.91058E+04 ppm1 1.545 ppm2 1.180
ASSI { 1358} (resid 52 and name HA) (resid 52 and name HB2) 2.499 0.59 1.25 peak 1358 weight 1.00000E+00 volume 5.69718E+04 ppm1 1.543 ppm2 4.427
ASSI { 1359} (resid 52 and name HA) (resid 52 and name HB1) 2.608 0.622 1.261 peak 1359 weight 1.00000E+00 volume 4.59962E+04 ppm1 1.430 ppm2 4.427
ASSI { 1360} (resid 52 and name HA) (resid 52 and name HG2) 2.233 0.353 1.223 peak 1360 weight 1.00000E+00 volume 1.17779E+06 ppm1 4.427 ppm2 1.183
ASSI { 1361} (resid 52 and name HA) (resid 52 and name HB1) 2.086 0.206 1.209 peak 1361 weight 1.00000E+00 volume 1.22551E+05 ppm1 4.431 ppm2 1.463
ASSI { 1362} (resid 52 and name HA) (resid 52 and name HB2) 2.055 0.175 1.206 peak 1362 weight 1.00000E+00 volume 1.88626E+05 ppm1 4.431 ppm2 1.594
ASSI { 1363} (resid 52 and name HB1) (resid 52 and name HG2) 2.493 0.588 2.249 peak 1363 weight 1.00000E+00 volume 5.66810E+04 ppm1 1.434 ppm2 1.182
ASSI { 1370} (resid 52 and name HA) (resid 52 and name HG2) 2.889 0.707 1.289 peak 1370 weight 1.00000E+00 volume 3.29596E+04 ppm1 1.216 ppm2 4.448
ASSI { 1371} (resid 52 and name HA) (resid 52 and name HG1) 2.807 0.682 1.281 peak 1371 weight 1.00000E+00 volume 3.24021E+04 ppm1 1.150 ppm2 4.448
ASSI { 1737} (resid 52 and name HA) (resid 52 and name HD2) 2.945 0.724 1.295 peak 1737 weight 1.00000E+00 volume 2.23832E+05 ppm1 1.603 ppm2 4.440
ASSI { 1705} (resid 52 and name HD2) (resid 69 and name HG1) 2.280 0.4 2.228 peak 1705 weight 1.00000E+00 volume 1.03927E+06 ppm1 1.291 ppm2 1.598
ASSI { 1706} (resid 52 and name HD2) (resid 69 and name HG2) 2.367 0.487 2.237 peak 1706 weight 1.00000E+00 volume 8.31356E+05 ppm1 1.763 ppm2 1.606
ASSI { 140} (resid 53 and name HB1) (resid 53 and name HA) 2.476 0.583 1.248 peak 140 weight 1.00000E+00 volume 6.85489E+04 ppm1 2.088 ppm2 5.659
ASSI { 141} (resid 53 and name HB2) (resid 53 and name HA) 2.581 0.614 1.258 peak 141 weight 1.00000E+00 volume 4.93785E+05 ppm1 2.554 ppm2 5.659
ASSI { 143} (resid 53 and name HB2) (resid 53 and name HB1) 1.834 0.00 2.183 peak 143 weight 1.00000E+00 volume 3.82869E+05 ppm1 2.087 ppm2 2.564
ASSI { 144} (resid 53 and name HB2) (resid 53 and name HB1) 1.860 0.00 2.186 peak 144 weight 1.00000E+00 volume 3.10075E+05 ppm1 2.554 ppm2 2.081
ASSI { 151} (resid 53 and name HB1) (resid 53 and name HA) 2.340 0.46 1.234 peak 151 weight 1.00000E+00 volume 7.91236E+04 ppm1 5.630 ppm2 2.088
ASSI { 152} (resid 53 and name HB2) (resid 53 and name HA) 2.468 0.58 1.247 peak 152 weight 1.00000E+00 volume 6.66742E+04 ppm1 5.633 ppm2 2.567
!increased bound by 1A. changed assignment, same as 149
ASSI { 146} (resid 53 and name HB1) (resid 65 and name HG2#) 2.651 0.635 2.265 peak 146 weight 1.00000E+00 volume 4.24172E+04 ppm1 2.087 ppm2 0.982
!resid 54 and name HB1
ASSI { 149} (resid 53 and name HB2) (resid 65 and name HG2#) 2.875 0.703 2.288 peak 149 weight 1.00000E+00 volume 3.03713E+04 ppm1 2.554 ppm2 0.990
ASSI { 154} (resid 53 and name HA) (resid 54 and name HB1) 3.167 0.79 2.317 peak 154 weight 1.00000E+00 volume 1.05737E+04 ppm1 5.632 ppm2 0.986
ASSI { 142} (resid 54 and name HD1) (resid 53 and name HA) 3.035 0.751 2.304 peak 142 weight 1.00000E+00 volume 1.86964E+05 ppm1 5.630 ppm2 6.651
ASSI { 908} (resid 54 and name HD1) (resid 54 and name HB1) 2.863 0.699 1.286 peak 908 weight 1.00000E+00 volume 2.65356E+05 ppm1 0.916 ppm2 6.696
ASSI { 909} (resid 54 and name HD1) (resid 54 and name HB2) 2.914 0.714 1.291 peak 909 weight 1.00000E+00 volume 2.38602E+05 ppm1 2.245 ppm2 6.677
ASSI { 910} (resid 54 and name HA) (resid 54 and name HB2) 2.694 0.648 1.269 peak 910 weight 1.00000E+00 volume 3.82529E+05 ppm1 2.242 ppm2 4.660
ASSI { 911} (resid 54 and name HA) (resid 54 and name HB1) 2.901 0.71 1.29 peak 911 weight 1.00000E+00 volume 1.99837E+04 ppm1 0.913 ppm2 4.660
ASSI { 913} (resid 54 and name HA) (resid 54 and name HB2) 2.493 0.588 1.249 peak 913 weight 1.00000E+00 volume 2.41437E+04 ppm1 4.673 ppm2 2.254
ASSI { 916} (resid 54 and name HA) (resid 54 and name HB1) 2.514 0.594 1.251 peak 916 weight 1.00000E+00 volume 1.97596E+04 ppm1 4.667 ppm2 0.951
ASSI { 919} (resid 54 and name HB2) (resid 54 and name HB1) 1.984 0.104 2.198 peak 919 weight 1.00000E+00 volume 2.39721E+06 ppm1 2.245 ppm2 0.941
ASSI { 920} (resid 54 and name HB2) (resid 54 and name HB1) 2.101 0.221 2.21 peak 920 weight 1.00000E+00 volume 1.69739E+06 ppm1 0.915 ppm2 2.264
!bound increased 2A
ASSI { 127} (resid 54 and name HD1) (resid 67 and name HA) 3.086 0.766 2.309 peak 127 weight 1.00000E+00 volume 1.69322E+05 ppm1 5.711 ppm2 6.661
ASSI { 735} (resid 54 and name HD1) (resid 68 and name HG2) 2.686 0.646 1.269 peak 735 weight 1.00000E+00 volume 2.73160E+04 ppm1 2.915 ppm2 6.677
ASSI { 1725} (resid 54 and name HD1) (resid 68 and name HG1) 2.834 0.69 1.283 peak 1725 weight 1.00000E+00 volume 2.81951E+05 ppm1 2.275 ppm2 6.646
ASSI { 316} (resid 54 and name HB2) (resid 91 and name HG2#) 2.533 0.6 2.753 peak 316 weight 1.00000E+00 volume 5.53557E+05 ppm1 1.126 ppm2 2.277
OR { 316} (resid 16 and name HB) (resid 91 and name HG2#)
ASSI { 320} (resid 54 and name HZ2) (resid 91 and name HG2#) 2.121 0.241 2.900 peak 320 weight 1.00000E+00 volume 2.11452E+05 ppm1 1.125 ppm2 7.161
ASSI { 321} (resid 54 and name HH2) (resid 91 and name HG2#) 2.512 0.594 1.751 peak 321 weight 1.00000E+00 volume 5.81325E+05 ppm1 1.124 ppm2 6.985
OR { 321} (resid 91 and name HG2#) (resid 54 and name HZ3)
ASSI { 295} (resid 54 and name HZ2) (resid 92 and name HE1) 3.440 0.872 1.344 peak 295 weight 1.00000E+00 volume 8.81891E+04 ppm1 2.284 ppm2 7.084
OR { 295} (resid 57 and name HD#) (resid 92 and name HE1)
ASSI { 48} (resid 55 and name HA2) (resid 54 and name HB1) 2.523 0.597 1.252 peak 48 weight 1.00000E+00 volume 5.66981E+05 ppm1 3.237 ppm2 0.973
!increased bound by 1A
ASSI { 51} (resid 55 and name HA1) (resid 54 and name HB1) 2.649 0.635 2.265 peak 51 weight 1.00000E+00 volume 4.23159E+05 ppm1 5.147 ppm2 0.976
ASSI { 44} (resid 55 and name HA2) (resid 55 and name HA1) 1.837 0.00 0.184 peak 44 weight 1.00000E+00 volume 3.79940E+06 ppm1 3.238 ppm2 5.192
ASSI { 45} (resid 55 and name HA2) (resid 55 and name HA1) 1.994 0.114 0.199 peak 45 weight 1.00000E+00 volume 2.29636E+05 ppm1 5.157 ppm2 3.255
ASSI { 46} (resid 55 and name HA2) (resid 57 and name HZ) 2.563 0.609 2.256 peak 46 weight 1.00000E+00 volume 4.70293E+04 ppm1 3.237 ppm2 7.262
ASSI { 47} (resid 55 and name HA1) (resid 57 and name HZ) 2.968 0.73 0.297 peak 47 weight 1.00000E+00 volume 2.13648E+05 ppm1 5.145 ppm2 7.279
!ASSI { 862} (resid 56 and name HB) (resid 54 and name HH2) 3.156 0.947 0.316 peak 862 weight 1.00000E+00 volume 1.24869E+04 ppm1 1.883 ppm2 7.069
!OR { 862} (resid 54 and name HZ2) (resid 56 and name HB)
ASSI { 876} (resid 56 and name HG11) (resid 54 and name HZ3) 2.948 0.724 1.295 peak 876 weight 1.00000E+00 volume 2.22696E+05 ppm1 1.956 ppm2 7.041
ASSI { 878} (resid 56 and name HG12) (resid 54 and name HZ3) 3.262 0.819 1.326 peak 878 weight 1.00000E+00 volume 8.46096E+03 ppm1 1.250 ppm2 7.055
ASSI { 860} (resid 56 and name HA) (resid 56 and name HB) 3.108 0.772 0.311 peak 860 weight 1.00000E+00 volume 1.73949E+04 ppm1 1.877 ppm2 4.858
ASSI { 866} (resid 56 and name HG12) (resid 56 and name HB) 2.898 0.709 1.29 peak 866 weight 1.00000E+00 volume 1.33275E+04 ppm1 1.881 ppm2 1.273
ASSI { 867} (resid 56 and name HB) (resid 56 and name HG2#) 2.145 0.265 1.715 peak 867 weight 1.00000E+00 volume 7.51052E+04 ppm1 1.881 ppm2 0.863
ASSI { 870} (resid 56 and name HA) (resid 56 and name HG12) 2.510 0.593 1.251 peak 870 weight 1.00000E+00 volume 4.34833E+04 ppm1 4.862 ppm2 1.228
ASSI { 871} (resid 56 and name HA) (resid 56 and name HG2#) 2.438 0.558 1.744 peak 871 weight 1.00000E+00 volume 5.37120E+04 ppm1 4.862 ppm2 0.831
ASSI { 872} (resid 56 and name HA) (resid 56 and name HB) 2.785 0.676 0.279 peak 872 weight 1.00000E+00 volume 3.13145E+05 ppm1 4.860 ppm2 1.890
ASSI { 873} (resid 56 and name HA) (resid 56 and name HG12) 2.797 0.679 1.28 peak 873 weight 1.00000E+00 volume 3.05283E+05 ppm1 1.243 ppm2 4.879
ASSI { 874} (resid 56 and name HA) (resid 56 and name HG11) 2.973 0.732 1.297 peak 874 weight 1.00000E+00 volume 2.11477E+05 ppm1 1.956 ppm2 4.872
ASSI { 879} (resid 56 and name HG12) (resid 56 and name HG11) 2.130 0.25 2.213 peak 879 weight 1.00000E+00 volume 1.08303E+05 ppm1 1.250 ppm2 1.985
ASSI { 880} (resid 56 and name HG12) (resid 56 and name HG11) 2.054 0.174 2.205 peak 880 weight 1.00000E+00 volume 1.65785E+05 ppm1 1.959 ppm2 1.252
ASSI { 881} (resid 56 and name HG11) (resid 56 and name HD1#) 2.278 0.398 2.728 peak 881 weight 1.00000E+00 volume 5.09194E+04 ppm1 1.956 ppm2 0.885
ASSI { 882} (resid 56 and name HG12) (resid 56 and name HD1#) 2.387 0.507 2.739 peak 882 weight 1.00000E+00 volume 5.16682E+04 ppm1 1.250 ppm2 0.919
ASSI { 883} (resid 56 and name HA) (resid 56 and name HG2#) 2.414 0.534 1.741 peak 883 weight 1.00000E+00 volume 9.43445E+04 ppm1 0.829 ppm2 4.900
ASSI { 884} (resid 56 and name HB) (resid 56 and name HG2#) 2.162 0.282 1.716 peak 884 weight 1.00000E+00 volume 1.43122E+06 ppm1 0.833 ppm2 1.904
ASSI { 886} (resid 56 and name HG12) (resid 56 and name HG2#) 2.460 0.578 2.746 peak 886 weight 1.00000E+00 volume 1.15252E+05 ppm1 0.831 ppm2 1.262
ASSI { 894} (resid 56 and name HA) (resid 56 and name HD1#) 2.884 0.705 1.788 peak 894 weight 1.00000E+00 volume 2.53685E+05 ppm1 0.931 ppm2 4.905
ASSI { 898} (resid 56 and name HG11) (resid 56 and name HD1#) 1.999 0.119 2.7 peak 898 weight 1.00000E+00 volume 2.29088E+06 ppm1 0.933 ppm2 1.922
ASSI { 900} (resid 56 and name HG12) (resid 56 and name HD1#) 2.303 0.423 2.73 peak 900 weight 1.00000E+00 volume 9.78356E+05 ppm1 0.930 ppm2 1.245
ASSI { 863} (resid 56 and name HA) (resid 57 and name HD#) 3.413 0.864 2.741 peak 863 weight 1.00000E+00 volume 7.02043E+03 ppm1 4.869 ppm2 7.107
ASSI { 799} (resid 56 and name HD1#) (resid 64 and name HA) 2.761 0.668 1.776 peak 799 weight 1.00000E+00 volume 3.29946E+05 ppm1 4.718 ppm2 0.918
ASSI { 892} (resid 56 and name HD1#) (resid 64 and name HD#) 2.336 0.456 4.134 peak 892 weight 1.00000E+00 volume 3.39885E+04 ppm1 0.923 ppm2 7.084
ASSI { 895} (resid 56 and name HD1#) (resid 64 and name HB2) 2.819 0.686 2.782 peak 895 weight 1.00000E+00 volume 2.91150E+05 ppm1 0.928 ppm2 3.426
ASSI { 897} (resid 56 and name HD1#) (resid 64 and name HB1) 2.558 0.607 2.756 peak 897 weight 1.00000E+00 volume 5.21792E+05 ppm1 0.931 ppm2 2.204
ASSI { 875} (resid 56 and name HG11) (resid 66 and name HE#) 3.138 0.781 3.714 peak 875 weight 1.00000E+00 volume 1.53052E+05 ppm1 1.961 ppm2 6.722
ASSI { 877} (resid 56 and name HG12) (resid 66 and name HE#) 3.287 0.826 3.729 peak 877 weight 1.00000E+00 volume 1.15892E+05 ppm1 1.255 ppm2 6.736
ASSI { 893} (resid 56 and name HD1#) (resid 66 and name HE#) 2.475 0.482 4.147 peak 893 weight 1.00000E+00 volume 6.35779E+05 ppm1 0.931 ppm2 6.758
ASSI { 1731} (resid 56 and name HD1#) (resid 66 and name HB1) 3.174 0.792 2.817 peak 1731 weight 1.00000E+00 volume 2.28584E+04 ppm1 0.929 ppm2 2.992
ASSI { 899} (resid 56 and name HD1#) (resid 79 and name HG12) 2.697 0.649 2.77 peak 899 weight 1.00000E+00 volume 3.79622E+05 ppm1 0.931 ppm2 1.582
ASSI { 901} (resid 56 and name HD1#) (resid 79 and name HD1#) 2.227 0.347 2.723 peak 901 weight 1.00000E+00 volume 1.29143E+05 ppm1 0.930 ppm2 0.428
ASSI { 902} (resid 56 and name HD1#) (resid 79 and name HG11) 2.319 0.439 2.732 peak 902 weight 1.00000E+00 volume 5.40995E+04 ppm1 0.930 ppm2 0.290
ASSI { 1613} (resid 56 and name HA) (resid 89 and name HA) 3.793 0.978 1.379 peak 1613 weight 1.00000E+00 volume 5.00395E+04 ppm1 5.099 ppm2 4.929
ASSI { 309} (resid 56 and name HA) (resid 91 and name HG12) 2.759 0.668 1.276 peak 309 weight 1.00000E+00 volume 1.91500E+04 ppm1 1.639 ppm2 4.860
ASSI { 317} (resid 56 and name HA) (resid 91 and name HG2#) 2.704 0.651 1.77 peak 317 weight 1.00000E+00 volume 3.74175E+05 ppm1 1.126 ppm2 4.868
ASSI { 869} (resid 56 and name HA) (resid 91 and name HG12) 3.381 0.854 1.338 peak 869 weight 1.00000E+00 volume 8.65867E+03 ppm1 4.864 ppm2 1.658
ASSI { 1601} (resid 56 and name HA) (resid 91 and name HG11) 2.812 0.684 1.281 peak 1601 weight 1.00000E+00 volume 3.40518E+04 ppm1 1.215 ppm2 4.879
ASSI { 1607} (resid 56 and name HA) (resid 91 and name HD1#) 2.930 0.719 1.793 peak 1607 weight 1.00000E+00 volume 2.31134E+05 ppm1 0.879 ppm2 4.880
ASSI { 888} (resid 57 and name HD#) (resid 56 and name HG2#) 3.497 0.889 4.25 peak 888 weight 1.00000E+00 volume 3.42063E+03 ppm1 0.822 ppm2 7.092
ASSI { 1525} (resid 57 and name HA) (resid 57 and name HB1) 2.644 0.633 1.264 peak 1525 weight 1.00000E+00 volume 4.27257E+05 ppm1 5.413 ppm2 3.195
ASSI { 1526} (resid 57 and name HA) (resid 57 and name HB2) 2.453 0.573 1.245 peak 1526 weight 1.00000E+00 volume 6.70492E+05 ppm1 5.417 ppm2 2.551
ASSI { 1529} (resid 57 and name HA) (resid 57 and name HD#) 2.829 0.689 2.683 peak 1529 weight 1.00000E+00 volume 2.85150E+05 ppm1 5.415 ppm2 7.087
ASSI { 1530} (resid 57 and name HB2) (resid 57 and name HD#) 2.522 0.597 3.652 peak 1530 weight 1.00000E+00 volume 3.50909E+04 ppm1 2.529 ppm2 7.080
ASSI { 1531} (resid 57 and name HB1) (resid 57 and name HD#) 2.612 0.624 3.661 peak 1531 weight 1.00000E+00 volume 2.48717E+04 ppm1 3.196 ppm2 7.096
ASSI { 1532} (resid 57 and name HA) (resid 57 and name HB2) 2.666 0.64 1.267 peak 1532 weight 1.00000E+00 volume 2.02056E+04 ppm1 2.529 ppm2 5.415
ASSI { 1533} (resid 57 and name HA) (resid 57 and name HB1) 2.855 0.696 1.285 peak 1533 weight 1.00000E+00 volume 2.70036E+05 ppm1 3.201 ppm2 5.415
ASSI { 1535} (resid 57 and name HB2) (resid 57 and name HB1) 2.046 0.166 2.205 peak 1535 weight 1.00000E+00 volume 1.99413E+06 ppm1 2.529 ppm2 3.229
ASSI { 1537} (resid 57 and name HB2) (resid 57 and name HB1) 2.096 0.216 2.21 peak 1537 weight 1.00000E+00 volume 1.72541E+06 ppm1 3.198 ppm2 2.531
ASSI { 855} (resid 57 and name HA) (resid 58 and name HG2#) 3.329 0.839 1.333 peak 855 weight 1.00000E+00 volume 1.23493E+04 ppm1 0.945 ppm2 5.448
ASSI { 1281} (resid 57 and name HA) (resid 62 and name HA) 2.304 0.424 0.230 peak 1281 weight 1.00000E+00 volume 8.96081E+04 ppm1 3.647 ppm2 5.418
ASSI { 1527} (resid 57 and name HA) (resid 62 and name HA) 2.221 0.341 0.222 peak 1527 weight 1.00000E+00 volume 1.21759E+06 ppm1 5.415 ppm2 3.663
ASSI { 1528} (resid 57 and name HA) (resid 63 and name HG1#) 2.740 0.662 1.274 peak 1528 weight 1.00000E+00 volume 3.44943E+05 ppm1 5.420 ppm2 0.917
ASSI { 1729} (resid 57 and name HA) (resid 63 and name HG1#) 3.234 0.81 1.323 peak 1729 weight 1.00000E+00 volume 1.27830E+05 ppm1 0.922 ppm2 5.410
ASSI { 293} (resid 57 and name HD#) (resid 92 and name HE2) 3.306 0.832 3.731 peak 293 weight 1.00000E+00 volume 8.53932E+03 ppm1 2.111 ppm2 7.080
OR { 293} (resid 54 and name HZ2) (resid 92 and name HE2)
ASSI { 842} (resid 58 and name HA) (resid 58 and name HG1#) 2.208 0.328 1.221 peak 842 weight 1.00000E+00 volume 1.26209E+06 ppm1 4.742 ppm2 0.945
ASSI { 843} (resid 58 and name HB) (resid 58 and name HG1#) 2.043 0.163 1.204 peak 843 weight 1.00000E+00 volume 2.00856E+06 ppm1 2.022 ppm2 0.949
ASSI { 844} (resid 58 and name HA) (resid 58 and name HB) 3.144 0.783 0.314 peak 844 weight 1.00000E+00 volume 8.96665E+02 ppm1 4.739 ppm2 2.035
ASSI { 845} (resid 58 and name HA) (resid 58 and name HB) 3.059 0.758 0.306 peak 845 weight 1.00000E+00 volume 1.44161E+04 ppm1 2.017 ppm2 4.752
ASSI { 846} (resid 58 and name HB) (resid 58 and name HG2#) 2.032 0.152 0.703 peak 846 weight 1.00000E+00 volume 2.38539E+05 ppm1 0.944 ppm2 2.023
ASSI { 853} (resid 58 and name HA) (resid 58 and name HG2#) 2.265 0.385 0.727 peak 853 weight 1.00000E+00 volume 1.47843E+05 ppm1 0.946 ppm2 4.738
ASSI { 856} (resid 58 and name HB) (resid 58 and name HG1#) 1.940 0.06 1.194 peak 856 weight 1.00000E+00 volume 2.63162E+05 ppm1 0.973 ppm2 2.052
ASSI { 859} (resid 58 and name HA) (resid 58 and name HG1#) 2.222 0.342 1.222 peak 859 weight 1.00000E+00 volume 1.21485E+06 ppm1 0.972 ppm2 4.757
ASSI { 850} (resid 58 and name HG2#) (resid 61 and name HG1) 3.215 0.804 2.321 peak 850 weight 1.00000E+00 volume 2.44622E+04 ppm1 0.947 ppm2 2.293
ASSI { 813} (resid 58 and name HB) (resid 63 and name HG2#) 2.452 0.572 0.745 peak 813 weight 1.00000E+00 volume 4.97702E+04 ppm1 1.023 ppm2 2.025
OR { 813} (resid 63 and name HG2#) (resid 61 and name HB1)
ASSI { 816} (resid 58 and name HB) (resid 63 and name HG1#) 2.768 0.671 1.277 peak 816 weight 1.00000E+00 volume 4.23209E+04 ppm1 0.924 ppm2 2.066
ASSI { 361} (resid 58 and name HG2#) (resid 89 and name HD1#) 2.387 0.387 2.739 peak 361 weight 1.00000E+00 volume 3.48854E+05 ppm1 0.720 ppm2 0.897
ASSI { 364} (resid 58 and name HA) (resid 89 and name HD1#) 3.002 0.741 1.8 peak 364 weight 1.00000E+00 volume 1.99720E+05 ppm1 0.719 ppm2 4.745
ASSI { 848} (resid 58 and name HG2#) (resid 89 and name HD1#) 2.787 0.787 2.779 peak 848 weight 1.00000E+00 volume -3.11760E+05 ppm1 0.944 ppm2 0.760
ASSI { 134} (resid 59 and name HB2) (resid 59 and name HB1) 1.948 0.068 2.195 peak 134 weight 1.00000E+00 volume 2.67325E+06 ppm1 3.284 ppm2 2.805
ASSI { 135} (resid 59 and name HB1) (resid 59 and name HA) 2.760 0.668 1.276 peak 135 weight 1.00000E+00 volume 3.30807E+05 ppm1 3.284 ppm2 4.507
ASSI { 136} (resid 59 and name HB1) (resid 59 and name HA) 2.332 0.452 1.233 peak 136 weight 1.00000E+00 volume 9.60320E+04 ppm1 4.474 ppm2 3.312
ASSI { 137} (resid 59 and name HB2) (resid 59 and name HA) 2.578 0.613 1.258 peak 137 weight 1.00000E+00 volume 7.02810E+04 ppm1 4.475 ppm2 2.818
ASSI { 138} (resid 59 and name HB2) (resid 59 and name HB1) 1.904 0.024 2.19 peak 138 weight 1.00000E+00 volume 2.93919E+05 ppm1 2.805 ppm2 3.318
ASSI { 385} (resid 59 and name HA) (resid 88 and name HB1) 3.232 0.81 1.323 peak 385 weight 1.00000E+00 volume 5.69328E+03 ppm1 3.359 ppm2 4.490
ASSI { 389} (resid 59 and name HA) (resid 88 and name HB2) 3.157 0.787 1.316 peak 389 weight 1.00000E+00 volume 1.47499E+05 ppm1 3.163 ppm2 4.487
ASSI { 840} (resid 60 and name HA2) (resid 60 and name HA1) 2.114 0.234 0.211 peak 840 weight 1.00000E+00 volume 1.00006E+05 ppm1 3.665 ppm2 4.319
ASSI { 841} (resid 60 and name HA2) (resid 60 and name HA1) 2.057 0.177 0.206 peak 841 weight 1.00000E+00 volume 1.63103E+05 ppm1 4.314 ppm2 3.695
ASSI { 822} (resid 61 and name HB2) (resid 61 and name HB1) 1.800 0.00 2.179 peak 822 weight 1.00000E+00 volume 4.43230E+06 ppm1 2.127 ppm2 2.030
ASSI { 823} (resid 61 and name HB1) (resid 61 and name HG2) 1.800 0.00 2.172 peak 823 weight 1.00000E+00 volume 7.24304E+06 ppm1 2.039 ppm2 2.163
ASSI { 824} (resid 61 and name HB2) (resid 61 and name HA) 2.008 0.128 1.201 peak 824 weight 1.00000E+00 volume 1.27301E+05 ppm1 4.711 ppm2 2.127
ASSI { 825} (resid 61 and name HB1) (resid 61 and name HA) 2.312 0.432 1.231 peak 825 weight 1.00000E+00 volume 5.68119E+04 ppm1 4.712 ppm2 2.029
ASSI { 826} (resid 61 and name HA) (resid 61 and name HG1) 2.689 0.647 1.269 peak 826 weight 1.00000E+00 volume 3.07822E+04 ppm1 4.714 ppm2 2.315
ASSI { 827} (resid 61 and name HB1) (resid 61 and name HG1) 2.312 0.432 2.231 peak 827 weight 1.00000E+00 volume 9.57125E+05 ppm1 2.032 ppm2 2.325
ASSI { 828} (resid 61 and name HB2) (resid 61 and name HG1) 2.232 0.352 2.223 peak 828 weight 1.00000E+00 volume 1.18282E+06 ppm1 2.126 ppm2 2.314
ASSI { 829} (resid 61 and name HB1) (resid 61 and name HA) 2.547 0.604 1.255 peak 829 weight 1.00000E+00 volume 3.98627E+04 ppm1 2.035 ppm2 4.725
ASSI { 830} (resid 61 and name HB2) (resid 61 and name HA) 2.720 0.656 1.272 peak 830 weight 1.00000E+00 volume 2.58537E+04 ppm1 2.130 ppm2 4.707
ASSI { 831} (resid 61 and name HG2) (resid 61 and name HG1) 1.800 0.00 2.177 peak 831 weight 1.00000E+00 volume 5.38069E+05 ppm1 2.162 ppm2 2.327
ASSI { 832} (resid 61 and name HG2) (resid 61 and name HG1) 1.800 0.00 2.172 peak 832 weight 1.00000E+00 volume 6.46640E+05 ppm1 2.314 ppm2 2.164
ASSI { 833} (resid 61 and name HB1) (resid 61 and name HG1) 2.423 0.543 2.242 peak 833 weight 1.00000E+00 volume 1.07428E+05 ppm1 2.312 ppm2 2.014
ASSI { 834} (resid 61 and name HB1) (resid 61 and name HG2) 2.581 0.614 2.258 peak 834 weight 1.00000E+00 volume 1.70946E+05 ppm1 2.164 ppm2 2.010
ASSI { 835} (resid 61 and name HA) (resid 61 and name HG2) 2.656 0.637 1.266 peak 835 weight 1.00000E+00 volume 4.05678E+04 ppm1 2.161 ppm2 4.710
ASSI { 837} (resid 61 and name HA) (resid 61 and name HG1) 2.723 0.657 1.272 peak 837 weight 1.00000E+00 volume 4.07646E+04 ppm1 2.313 ppm2 4.715
ASSI { 1280} (resid 62 and name HA) (resid 57 and name HD#) 2.983 0.735 2.698 peak 1280 weight 1.00000E+00 volume 1.97616E+04 ppm1 3.651 ppm2 7.110
ASSI { 1313} (resid 62 and name HB2) (resid 57 and name HE#) 2.877 0.703 3.688 peak 1313 weight 1.00000E+00 volume 2.57655E+05 ppm1 1.291 ppm2 7.223
ASSI { 1314} (resid 62 and name HB1) (resid 57 and name HE#) 3.173 0.792 3.717 peak 1314 weight 1.00000E+00 volume 1.43097E+05 ppm1 1.691 ppm2 7.250
ASSI { 1534} (resid 62 and name HA) (resid 57 and name HB2) 3.349 0.845 1.335 peak 1534 weight 1.00000E+00 volume 1.03589E+05 ppm1 2.528 ppm2 3.674
ASSI { 1536} (resid 62 and name HA) (resid 57 and name HB1) 3.595 0.918 1.359 peak 1536 weight 1.00000E+00 volume 6.77094E+04 ppm1 3.199 ppm2 3.667
!ASSI { 1333} (resid 62 and name HD2) (resid 58 and name HG2#) 2.724 0.817 2.272 peak 1333 weight 1.00000E+00 volume 2.02298E+04 ppm1 1.449 ppm2 0.948
!OR { 1333} (resid 62 and name HD2) (resid 58 and name HG1#)
ASSI { 1282} (resid 62 and name HA) (resid 62 and name HG2) 2.439 0.559 1.244 peak 1282 weight 1.00000E+00 volume 6.10210E+04 ppm1 3.651 ppm2 0.498
ASSI { 1283} (resid 62 and name HA) (resid 62 and name HG1) 2.592 0.618 1.259 peak 1283 weight 1.00000E+00 volume 3.75541E+04 ppm1 3.654 ppm2 0.828
ASSI { 1284} (resid 62 and name HA) (resid 62 and name HB2) 2.449 0.569 1.245 peak 1284 weight 1.00000E+00 volume 7.31850E+04 ppm1 3.647 ppm2 1.309
ASSI { 1285} (resid 62 and name HA) (resid 62 and name HB1) 2.548 0.604 1.255 peak 1285 weight 1.00000E+00 volume 5.33700E+05 ppm1 3.651 ppm2 1.699
ASSI { 1304} (resid 62 and name HG2) (resid 62 and name HB2) 2.810 0.683 2.281 peak 1304 weight 1.00000E+00 volume 2.96963E+05 ppm1 1.279 ppm2 0.526
ASSI { 1305} (resid 62 and name HG2) (resid 62 and name HB1) 2.771 0.671 2.277 peak 1305 weight 1.00000E+00 volume 3.20876E+04 ppm1 1.690 ppm2 0.503
ASSI { 1306} (resid 62 and name HB2) (resid 62 and name HB1) 1.999 0.119 2.2 peak 1306 weight 1.00000E+00 volume 2.44859E+05 ppm1 1.697 ppm2 1.293
ASSI { 1307} (resid 62 and name HG1) (resid 62 and name HB1) 2.602 0.621 2.26 peak 1307 weight 1.00000E+00 volume 5.36525E+04 ppm1 1.690 ppm2 0.842
ASSI { 1308} (resid 62 and name HB2) (resid 62 and name HB1) 1.971 0.091 2.197 peak 1308 weight 1.00000E+00 volume 2.49051E+06 ppm1 1.286 ppm2 1.714
ASSI { 1309} (resid 62 and name HB1) (resid 62 and name HE2) 2.640 0.632 2.264 peak 1309 weight 1.00000E+00 volume 4.31667E+05 ppm1 1.687 ppm2 2.857
ASSI { 1310} (resid 62 and name HB2) (resid 62 and name HE2) 2.938 0.721 2.294 peak 1310 weight 1.00000E+00 volume 2.27376E+05 ppm1 1.284 ppm2 2.872
ASSI { 1311} (resid 62 and name HA) (resid 62 and name HB1) 2.797 0.679 1.28 peak 1311 weight 1.00000E+00 volume 3.05400E+05 ppm1 1.692 ppm2 3.654
ASSI { 1312} (resid 62 and name HA) (resid 62 and name HB2) 2.637 0.631 1.264 peak 1312 weight 1.00000E+00 volume 4.35006E+05 ppm1 1.286 ppm2 3.669
ASSI { 1315} (resid 62 and name HG1) (resid 62 and name HB2) 2.778 0.673 2.278 peak 1315 weight 1.00000E+00 volume 3.26435E+04 ppm1 1.282 ppm2 0.839
ASSI { 1316} (resid 62 and name HA) (resid 62 and name HG2) 2.507 0.592 1.251 peak 1316 weight 1.00000E+00 volume 6.34602E+04 ppm1 0.497 ppm2 3.668
ASSI { 1317} (resid 62 and name HA) (resid 62 and name HG1) 2.641 0.632 1.264 peak 1317 weight 1.00000E+00 volume 4.30615E+05 ppm1 0.821 ppm2 3.660
ASSI { 1320} (resid 62 and name HG2) (resid 62 and name HE2) 3.044 0.753 2.304 peak 1320 weight 1.00000E+00 volume 1.83660E+05 ppm1 0.500 ppm2 2.828
ASSI { 1322} (resid 62 and name HG1) (resid 62 and name HE2) 2.818 0.686 2.282 peak 1322 weight 1.00000E+00 volume 1.80310E+04 ppm1 0.824 ppm2 2.845
ASSI { 1323} (resid 62 and name HG1) (resid 62 and name HB1) 2.419 0.539 2.242 peak 1323 weight 1.00000E+00 volume 5.68976E+04 ppm1 0.823 ppm2 1.697
ASSI { 1324} (resid 62 and name HG1) (resid 62 and name HD1) 2.364 0.484 2.236 peak 1324 weight 1.00000E+00 volume 7.98400E+04 ppm1 0.819 ppm2 1.468
ASSI { 1325} (resid 62 and name HG1) (resid 62 and name HB2) 2.495 0.588 2.249 peak 1325 weight 1.00000E+00 volume 4.66759E+04 ppm1 0.823 ppm2 1.271
ASSI { 1326} (resid 62 and name HG2) (resid 62 and name HG1) 1.909 0.029 2.191 peak 1326 weight 1.00000E+00 volume 2.68261E+05 ppm1 0.817 ppm2 0.504
ASSI { 1327} (resid 62 and name HG2) (resid 62 and name HG1) 1.880 0 2.188 peak 1327 weight 1.00000E+00 volume 3.52828E+05 ppm1 0.498 ppm2 0.824
ASSI { 1328} (resid 62 and name HG2) (resid 62 and name HB2) 2.513 0.594 2.251 peak 1328 weight 1.00000E+00 volume 5.52931E+04 ppm1 0.500 ppm2 1.287
ASSI { 1329} (resid 62 and name HG2) (resid 62 and name HD1) 2.323 0.443 2.232 peak 1329 weight 1.00000E+00 volume 9.02777E+04 ppm1 0.493 ppm2 1.489
ASSI { 1330} (resid 62 and name HG2) (resid 62 and name HB1) 2.602 0.621 2.26 peak 1330 weight 1.00000E+00 volume 5.28275E+04 ppm1 0.496 ppm2 1.718
ASSI { 1331} (resid 62 and name HD2) (resid 62 and name HE2) 2.689 0.647 2.269 peak 1331 weight 1.00000E+00 volume 1.20023E+04 ppm1 1.453 ppm2 2.846
ASSI { 1332} (resid 62 and name HD1) (resid 62 and name HE2) 2.676 0.643 2.268 peak 1332 weight 1.00000E+00 volume 3.97656E+05 ppm1 1.499 ppm2 2.842
ASSI { 1334} (resid 62 and name HG1) (resid 62 and name HD2) 2.648 0.635 2.265 peak 1334 weight 1.00000E+00 volume 2.73835E+04 ppm1 1.456 ppm2 0.823
ASSI { 1335} (resid 62 and name HG2) (resid 62 and name HD2) 2.677 0.643 2.268 peak 1335 weight 1.00000E+00 volume 3.96741E+05 ppm1 1.456 ppm2 0.516
ASSI { 1336} (resid 62 and name HG1) (resid 62 and name HD2) 2.597 0.619 2.26 peak 1336 weight 1.00000E+00 volume 3.41786E+04 ppm1 1.494 ppm2 0.830
OR { 1336} (resid 62 and name HG1) (resid 62 and name HD1)
ASSI { 1337} (resid 62 and name HG2) (resid 62 and name HD1) 2.613 0.624 2.261 peak 1337 weight 1.00000E+00 volume 4.58612E+05 ppm1 1.491 ppm2 0.501
ASSI { 1338} (resid 62 and name HB1) (resid 62 and name HE1) 2.503 0.591 2.25 peak 1338 weight 1.00000E+00 volume 5.94259E+05 ppm1 2.761 ppm2 1.714
ASSI { 1339} (resid 62 and name HD2) (resid 62 and name HE1) 2.343 0.463 2.234 peak 1339 weight 1.00000E+00 volume 8.82364E+05 ppm1 2.761 ppm2 1.489
ASSI { 1340} (resid 62 and name HB2) (resid 62 and name HE1) 2.823 0.687 2.282 peak 1340 weight 1.00000E+00 volume 2.88454E+05 ppm1 2.763 ppm2 1.294
ASSI { 1341} (resid 62 and name HG1) (resid 62 and name HE1) 2.626 0.628 2.263 peak 1341 weight 1.00000E+00 volume 4.45240E+05 ppm1 2.761 ppm2 0.829
ASSI { 1344} (resid 62 and name HG1) (resid 62 and name HE2) 2.777 0.673 2.278 peak 1344 weight 1.00000E+00 volume 2.65342E+04 ppm1 2.865 ppm2 0.804
ASSI { 1345} (resid 62 and name HG2) (resid 62 and name HE2) 3.041 0.752 2.304 peak 1345 weight 1.00000E+00 volume 1.78381E+04 ppm1 2.860 ppm2 0.514
ASSI { 1346} (resid 62 and name HG2) (resid 62 and name HE1) 3.036 0.751 2.304 peak 1346 weight 1.00000E+00 volume 1.69223E+04 ppm1 2.761 ppm2 0.494
ASSI { 1347} (resid 62 and name HB1) (resid 62 and name HE2) 2.413 0.533 2.241 peak 1347 weight 1.00000E+00 volume 7.39475E+05 ppm1 2.861 ppm2 1.704
ASSI { 1348} (resid 62 and name HD2) (resid 62 and name HE2) 2.433 0.553 2.243 peak 1348 weight 1.00000E+00 volume 7.87156E+04 ppm1 2.860 ppm2 1.479
ASSI { 1349} (resid 62 and name HB2) (resid 62 and name HE2) 2.760 0.668 2.276 peak 1349 weight 1.00000E+00 volume 4.39760E+04 ppm1 2.860 ppm2 1.294
ASSI { 815} (resid 63 and name HG1#) (resid 56 and name HB) 2.729 0.659 1.273 peak 815 weight 1.00000E+00 volume 3.53849E+05 ppm1 0.922 ppm2 1.886
ASSI { 838} (resid 63 and name HG2#) (resid 61 and name HG1) 3.047 0.754 2.305 peak 838 weight 1.00000E+00 volume 1.70088E+04 ppm1 2.317 ppm2 1.023
ASSI { 839} (resid 63 and name HG2#) (resid 61 and name HG2) 2.962 0.729 2.296 peak 839 weight 1.00000E+00 volume 1.63802E+04 ppm1 2.164 ppm2 1.023
ASSI { 805} (resid 63 and name HB) (resid 63 and name HG1#) 2.032 0.152 1.203 peak 805 weight 1.00000E+00 volume 8.81191E+04 ppm1 2.268 ppm2 0.919
ASSI { 806} (resid 63 and name HB) (resid 63 and name HG2#) 1.986 0.106 0.699 peak 806 weight 1.00000E+00 volume 1.32165E+05 ppm1 2.268 ppm2 1.026
ASSI { 807} (resid 63 and name HA) (resid 63 and name HB) 1.975 0.095 0.198 peak 807 weight 1.00000E+00 volume 2.45998E+06 ppm1 4.544 ppm2 2.271
ASSI { 808} (resid 63 and name HA) (resid 63 and name HG1#) 2.461 0.578 1.246 peak 808 weight 1.00000E+00 volume 6.57737E+05 ppm1 4.545 ppm2 0.887
ASSI { 809} (resid 63 and name HA) (resid 63 and name HG2#) 1.958 0.078 0.696 peak 809 weight 1.00000E+00 volume 2.59465E+06 ppm1 4.543 ppm2 1.045
ASSI { 811} (resid 63 and name HA) (resid 63 and name HB) 2.163 0.283 0.216 peak 811 weight 1.00000E+00 volume 1.42777E+06 ppm1 2.268 ppm2 4.536
ASSI { 812} (resid 63 and name HB) (resid 63 and name HG2#) 1.973 0.093 0.697 peak 812 weight 1.00000E+00 volume 2.47634E+06 ppm1 1.025 ppm2 2.284
ASSI { 814} (resid 63 and name HA) (resid 63 and name HG2#) 2.156 0.276 0.716 peak 814 weight 1.00000E+00 volume 1.45625E+06 ppm1 1.025 ppm2 4.550
ASSI { 817} (resid 63 and name HB) (resid 63 and name HG1#) 2.223 0.343 1.222 peak 817 weight 1.00000E+00 volume 1.34454E+05 ppm1 0.924 ppm2 2.268
ASSI { 819} (resid 63 and name HA) (resid 63 and name HG1#) 2.740 0.662 1.274 peak 819 weight 1.00000E+00 volume 3.45405E+05 ppm1 0.923 ppm2 4.553
ASSI { 791} (resid 64 and name HB1) (resid 56 and name HB) 2.609 0.623 1.261 peak 791 weight 1.00000E+00 volume 3.19660E+04 ppm1 2.195 ppm2 1.878
ASSI { 792} (resid 64 and name HB2) (resid 56 and name HB) 2.692 0.648 1.269 peak 792 weight 1.00000E+00 volume 3.83736E+05 ppm1 3.416 ppm2 1.869
ASSI { 861} (resid 64 and name HB2) (resid 56 and name HB) 3.065 0.759 1.306 peak 861 weight 1.00000E+00 volume 1.72523E+04 ppm1 1.877 ppm2 3.413
ASSI { 865} (resid 64 and name HB1) (resid 56 and name HB) 2.873 0.702 1.287 peak 865 weight 1.00000E+00 volume 2.96909E+04 ppm1 1.878 ppm2 2.203
!resid 57 and name HD#
ASSI { 796} (resid 64 and name HA) (resid 64 and name HD#) 2.238 0.358 2.624 peak 796 weight 1.00000E+00 volume 1.18654E+05 ppm1 4.716 ppm2 7.069
ASSI { 801} (resid 64 and name HB1) (resid 63 and name HG1#) 2.548 0.604 2.255 peak 801 weight 1.00000E+00 volume 2.73644E+04 ppm1 2.190 ppm2 0.901
OR { 801} (resid 56 and name HD1#) (resid 64 and name HB1)
ASSI { 803} (resid 64 and name HB2) (resid 63 and name HG1#) 2.438 0.558 2.244 peak 803 weight 1.00000E+00 volume 4.18076E+04 ppm1 3.421 ppm2 0.901
OR { 803} (resid 56 and name HD1#) (resid 64 and name HB2)
ASSI { 818} (resid 64 and name HB2) (resid 63 and name HG1#) 2.886 0.706 2.289 peak 818 weight 1.00000E+00 volume 3.55839E+04 ppm1 0.924 ppm2 3.422
ASSI { 788} (resid 64 and name HA) (resid 64 and name HB1) 2.941 0.722 1.294 peak 788 weight 1.00000E+00 volume 1.43880E+04 ppm1 2.192 ppm2 4.740
ASSI { 789} (resid 64 and name HA) (resid 64 and name HB2) 2.503 0.591 1.25 peak 789 weight 1.00000E+00 volume 4.60979E+04 ppm1 3.413 ppm2 4.722
ASSI { 790} (resid 64 and name HB2) (resid 64 and name HB1) 2.082 0.202 2.208 peak 790 weight 1.00000E+00 volume 1.42287E+05 ppm1 2.195 ppm2 3.418
ASSI { 793} (resid 64 and name HB2) (resid 64 and name HB1) 2.088 0.208 2.209 peak 793 weight 1.00000E+00 volume 1.76227E+06 ppm1 3.422 ppm2 2.197
ASSI { 794} (resid 64 and name HA) (resid 64 and name HB2) 2.242 0.362 1.224 peak 794 weight 1.00000E+00 volume 1.15021E+06 ppm1 4.714 ppm2 3.427
ASSI { 795} (resid 64 and name HA) (resid 64 and name HB1) 2.509 0.593 1.251 peak 795 weight 1.00000E+00 volume 5.85756E+05 ppm1 4.724 ppm2 2.215
ASSI { 797} (resid 64 and name HB2) (resid 64 and name HD#) 2.381 0.501 3.638 peak 797 weight 1.00000E+00 volume 6.96382E+04 ppm1 3.413 ppm2 7.053
ASSI { 798} (resid 64 and name HB1) (resid 64 and name HD#) 2.517 0.595 3.652 peak 798 weight 1.00000E+00 volume 5.75344E+05 ppm1 2.195 ppm2 7.053
ASSI { 112} (resid 64 and name HE#) (resid 78 and name HB2) 2.948 0.724 3.695 peak 112 weight 1.00000E+00 volume 2.19822E+04 ppm1 3.117 ppm2 6.797
ASSI { 535} (resid 64 and name HE#) (resid 79 and name HD1#) 2.477 0.583 4.148 peak 535 weight 1.00000E+00 volume 6.32625E+05 ppm1 0.401 ppm2 6.803
ASSI { 536} (resid 64 and name HD#) (resid 79 and name HD1#) 2.669 0.641 4.167 peak 536 weight 1.00000E+00 volume 4.04230E+05 ppm1 0.401 ppm2 7.034
ASSI { 479} (resid 64 and name HB2) (resid 82 and name HD1#) 3.035 0.751 3.704 peak 479 weight 1.00000E+00 volume 2.91689E+04 ppm1 0.878 ppm2 3.419
ASSI { 782} (resid 65 and name HG2#) (resid 53 and name HB2) 3.443 0.873 2.844 peak 782 weight 1.00000E+00 volume 8.77801E+04 ppm1 0.962 ppm2 2.545
ASSI { 786} (resid 65 and name HG2#) (resid 53 and name HB1) 2.230 0.35 2.723 peak 786 weight 1.00000E+00 volume 1.18891E+06 ppm1 0.964 ppm2 2.087
ASSI { 1342} (resid 65 and name HG2#) (resid 62 and name HE1) 2.887 0.706 2.789 peak 1342 weight 1.00000E+00 volume 2.52490E+05 ppm1 2.763 ppm2 0.959
ASSI { 1343} (resid 65 and name HG2#) (resid 62 and name HE2) 2.919 0.716 2.792 peak 1343 weight 1.00000E+00 volume 2.36106E+05 ppm1 2.858 ppm2 0.964
ASSI { 772} (resid 65 and name HG2#) (resid 65 and name HB) 2.181 0.301 1.718 peak 772 weight 1.00000E+00 volume 1.35810E+06 ppm1 3.756 ppm2 0.991
ASSI { 774} (resid 65 and name HG2#) (resid 65 and name HA) 2.279 0.399 1.728 peak 774 weight 1.00000E+00 volume 1.04250E+06 ppm1 5.248 ppm2 0.964
ASSI { 776} (resid 65 and name HB) (resid 65 and name HA) 2.383 0.503 0.238 peak 776 weight 1.00000E+00 volume 7.14927E+04 ppm1 5.250 ppm2 3.760
ASSI { 778} (resid 65 and name HB) (resid 65 and name HA) 2.368 0.488 0.237 peak 778 weight 1.00000E+00 volume 8.28374E+05 ppm1 3.758 ppm2 5.261
ASSI { 779} (resid 65 and name HG2#) (resid 65 and name HA) 2.222 0.342 1.722 peak 779 weight 1.00000E+00 volume 1.21303E+06 ppm1 0.961 ppm2 5.240
ASSI { 780} (resid 65 and name HG2#) (resid 65 and name HB) 2.086 0.206 1.709 peak 780 weight 1.00000E+00 volume 1.77523E+06 ppm1 0.966 ppm2 3.781
!resid 65 and name HN
ASSI { 592} (resid 64 and name HE#) (resid 75 and name HG2#) 2.191 0.311 4.719 peak 592 weight 1.00000E+00 volume 1.65573E+05 ppm1 0.263 ppm2 6.812
!ASSI { 534} (resid 65 and name HA) (resid 79 and name HD1#) 3.234 0.970 1.823 peak 534 weight 1.00000E+00 volume 1.27680E+05 ppm1 0.405 ppm2 5.353
!inc bound 2A
ASSI { 753} (resid 66 and name HA) (resid 65 and name HN) 2.996 0.739 2.300 peak 753 weight 1.00000E+00 volume 2.40129E+04 ppm1 4.985 ppm2 6.823
!resid 65 and name HN also for 757.
ASSI { 756} (resid 66 and name HB2) (resid 64 and name HE#) 2.810 0.683 2.281 peak 756 weight 1.00000E+00 volume 2.97008E+05 ppm1 3.213 ppm2 6.809
ASSI { 757} (resid 66 and name HB1) (resid 64 and name HE#) 3.002 0.74 1.3 peak 757 weight 1.00000E+00 volume 1.99779E+05 ppm1 2.986 ppm2 6.809
ASSI { 775} (resid 66 and name HB2) (resid 65 and name HA) 2.516 0.545 1.252 peak 775 weight 1.00000E+00 volume 5.46723E+04 ppm1 5.246 ppm2 3.251
OR { 775} (resid 55 and name HA2) (resid 65 and name HA)
ASSI { 777} (resid 66 and name HD#) (resid 65 and name HA) 3.064 0.759 2.706 peak 777 weight 1.00000E+00 volume 1.76464E+05 ppm1 5.249 ppm2 7.023
OR { 777} (resid 65 and name HA) (resid 64 and name HD#)
ASSI { 785} (resid 66 and name HB2) (resid 65 and name HG2#) 2.875 0.703 2.788 peak 785 weight 1.00000E+00 volume 3.51067E+04 ppm1 0.964 ppm2 3.237
OR { 785} (resid 65 and name HG2#) (resid 55 and name HA2)
ASSI { 748} (resid 66 and name HA) (resid 66 and name HB2) 2.109 0.149 1.211 peak 748 weight 1.00000E+00 volume 1.71630E+05 ppm1 4.987 ppm2 3.223
ASSI { 749} (resid 66 and name HA) (resid 66 and name HB1) 2.116 0.146 1.212 peak 749 weight 1.00000E+00 volume 1.67721E+05 ppm1 4.985 ppm2 3.022
ASSI { 754} (resid 66 and name HA) (resid 66 and name HD#) 2.695 0.648 2.669 peak 754 weight 1.00000E+00 volume 3.80735E+04 ppm1 4.984 ppm2 6.991
ASSI { 755} (resid 66 and name HD#) (resid 66 and name HB2) 2.659 0.638 3.666 peak 755 weight 1.00000E+00 volume 1.64987E+04 ppm1 3.214 ppm2 6.982
ASSI { 758} (resid 66 and name HD#) (resid 66 and name HB1) 2.673 0.642 3.667 peak 758 weight 1.00000E+00 volume 4.00734E+05 ppm1 2.989 ppm2 6.987
ASSI { 759} (resid 66 and name HA) (resid 66 and name HB2) 2.687 0.646 1.269 peak 759 weight 1.00000E+00 volume 3.88345E+05 ppm1 3.217 ppm2 4.995
ASSI { 760} (resid 66 and name HA) (resid 66 and name HB1) 2.701 0.65 1.27 peak 760 weight 1.00000E+00 volume 3.76217E+05 ppm1 2.990 ppm2 4.995
ASSI { 761} (resid 66 and name HB2) (resid 66 and name HB1) 2.235 0.255 2.224 peak 761 weight 1.00000E+00 volume 1.17184E+06 ppm1 3.219 ppm2 2.992
ASSI { 762} (resid 66 and name HB2) (resid 66 and name HB1) 2.245 0.265 2.225 peak 762 weight 1.00000E+00 volume 1.14132E+06 ppm1 2.992 ppm2 3.238
ASSI { 586} (resid 66 and name HB2) (resid 75 and name HG2#) 2.658 0.638 2.766 peak 586 weight 1.00000E+00 volume 5.04559E+04 ppm1 0.263 ppm2 3.227
ASSI { 587} (resid 66 and name HB1) (resid 75 and name HG2#) 2.539 0.542 2.754 peak 587 weight 1.00000E+00 volume 7.03526E+04 ppm1 0.263 ppm2 2.997
ASSI { 591} (resid 66 and name HD#) (resid 75 and name HG2#) 2.566 0.54 4.157 peak 591 weight 1.00000E+00 volume 6.90621E+04 ppm1 0.264 ppm2 6.995
ASSI { 750} (resid 66 and name HA) (resid 75 and name HG2#) 3.239 0.812 1.824 peak 750 weight 1.00000E+00 volume 9.95913E+03 ppm1 4.983 ppm2 0.271
ASSI { 751} (resid 66 and name HA) (resid 75 and name HD1#) 3.087 0.766 1.809 peak 751 weight 1.00000E+00 volume 1.53556E+04 ppm1 4.985 ppm2 0.832
ASSI { 752} (resid 66 and name HA) (resid 75 and name HG11) 2.776 0.673 1.278 peak 752 weight 1.00000E+00 volume 2.65751E+04 ppm1 4.986 ppm2 1.002
ASSI { 767} (resid 66 and name HB2) (resid 75 and name HG2#) 3.102 0.771 2.81 peak 767 weight 1.00000E+00 volume 7.63896E+03 ppm1 3.217 ppm2 0.296
ASSI { 768} (resid 66 and name HB1) (resid 75 and name HG2#) 3.038 0.752 2.804 peak 768 weight 1.00000E+00 volume 7.54152E+03 ppm1 2.990 ppm2 0.290
ASSI { 783} (resid 67 and name HB2) (resid 65 and name HG2#) 3.045 0.753 2.804 peak 783 weight 1.00000E+00 volume 1.98483E+04 ppm1 0.962 ppm2 2.761
ASSI { 124} (resid 67 and name HB2) (resid 67 and name HA) 2.311 0.431 1.231 peak 124 weight 1.00000E+00 volume 9.59240E+05 ppm1 5.715 ppm2 2.748
ASSI { 128} (resid 67 and name HB2) (resid 67 and name HA) 2.527 0.598 1.253 peak 128 weight 1.00000E+00 volume 5.14938E+04 ppm1 2.756 ppm2 5.724
ASSI { 129} (resid 67 and name HB1) (resid 67 and name HA) 2.600 0.62 1.26 peak 129 weight 1.00000E+00 volume 4.68255E+04 ppm1 2.665 ppm2 5.724
ASSI { 1726} (resid 67 and name HB1) (resid 67 and name HA) 2.492 0.588 1.249 peak 1726 weight 1.00000E+00 volume 6.09537E+05 ppm1 5.710 ppm2 2.671
ASSI { 1727} (resid 67 and name HB2) (resid 67 and name HB1) 1.819 0.00 2.182 peak 1727 weight 1.00000E+00 volume 4.03587E+06 ppm1 2.755 ppm2 2.678
ASSI { 1728} (resid 67 and name HB2) (resid 67 and name HB1) 1.800 0.00 2.178 peak 1728 weight 1.00000E+00 volume 4.58708E+06 ppm1 2.665 ppm2 2.780
ASSI { 132} (resid 67 and name HB1) (resid 69 and name HB2) 3.230 0.809 2.323 peak 132 weight 1.00000E+00 volume 1.10187E+04 ppm1 2.666 ppm2 1.783
ASSI { 133} (resid 67 and name HB2) (resid 69 and name HB2) 3.235 0.81 1.323 peak 133 weight 1.00000E+00 volume 1.27562E+05 ppm1 2.752 ppm2 1.789
ASSI { 949} (resid 68 and name HB1) (resid 47 and name HB) 2.516 0.556 1.252 peak 949 weight 1.00000E+00 volume 5.75659E+05 ppm1 2.156 ppm2 2.470
ASSI { 962} (resid 68 and name HB1) (resid 47 and name HG2#) 2.377 0.397 2.738 peak 962 weight 1.00000E+00 volume 8.09688E+05 ppm1 1.120 ppm2 2.474
ASSI { 963} (resid 68 and name HG2) (resid 47 and name HG2#) 2.933 0.72 2.793 peak 963 weight 1.00000E+00 volume 2.29521E+05 ppm1 1.115 ppm2 2.944
ASSI { 1756} (resid 68 and name HA) (resid 47 and name HD1#) 2.195 0.235 1.72 peak 1756 weight 1.00000E+00 volume 1.30546E+06 ppm1 0.978 ppm2 4.183
ASSI { 1758} (resid 68 and name HG2) (resid 47 and name HD1#) 2.788 0.676 2.779 peak 1758 weight 1.00000E+00 volume 3.69490E+04 ppm1 0.976 ppm2 2.946
ASSI { 1759} (resid 68 and name HB1) (resid 47 and name HD1#) 2.688 0.646 2.769 peak 1759 weight 1.00000E+00 volume 3.87717E+05 ppm1 0.978 ppm2 2.478
OR { 1759} (resid 68 and name HB2) (resid 47 and name HD1#)
ASSI { 742} (resid 68 and name HG1) (resid 52 and name HB1) 2.916 0.715 2.292 peak 742 weight 1.00000E+00 volume 1.41468E+04 ppm1 2.276 ppm2 1.474
ASSI { 743} (resid 68 and name HG2) (resid 52 and name HB1) 2.591 0.617 2.259 peak 743 weight 1.00000E+00 volume 3.53202E+04 ppm1 2.915 ppm2 1.490
ASSI { 1352} (resid 68 and name HG2) (resid 52 and name HB2) 2.672 0.642 2.267 peak 1352 weight 1.00000E+00 volume 3.04381E+04 ppm1 1.541 ppm2 2.905
ASSI { 1353} (resid 68 and name HG2) (resid 52 and name HB1) 2.677 0.643 2.268 peak 1353 weight 1.00000E+00 volume 3.45175E+04 ppm1 1.437 ppm2 2.912
ASSI { 1354} (resid 68 and name HB1) (resid 52 and name HB2) 2.905 0.712 2.291 peak 1354 weight 1.00000E+00 volume 1.79466E+04 ppm1 1.543 ppm2 2.469
ASSI { 1355} (resid 68 and name HG1) (resid 52 and name HB2) 3.035 0.75 2.303 peak 1355 weight 1.00000E+00 volume 1.86806E+04 ppm1 1.545 ppm2 2.293
ASSI { 1356} (resid 68 and name HG1) (resid 52 and name HB1) 2.889 0.707 2.289 peak 1356 weight 1.00000E+00 volume 2.18612E+04 ppm1 1.437 ppm2 2.293
ASSI { 1357} (resid 68 and name HB1) (resid 52 and name HB1) 2.862 0.699 1.286 peak 1357 weight 1.00000E+00 volume 2.35660E+04 ppm1 1.437 ppm2 2.469
ASSI { 1732} (resid 68 and name HG2) (resid 52 and name HA) 3.028 0.748 1.303 peak 1732 weight 1.00000E+00 volume 2.14254E+04 ppm1 4.424 ppm2 2.878
ASSI { 1735} (resid 68 and name HG2) (resid 52 and name HG2) 2.783 0.675 1.278 peak 1735 weight 1.00000E+00 volume 3.09978E+04 ppm1 1.214 ppm2 2.868
ASSI { 1736} (resid 68 and name HG2) (resid 52 and name HG1) 2.570 0.611 2.257 peak 1736 weight 1.00000E+00 volume 5.07339E+05 ppm1 1.143 ppm2 2.855
ASSI { 718} (resid 68 and name HA) (resid 68 and name HG2) 2.694 0.648 1.269 peak 718 weight 1.00000E+00 volume 3.82510E+05 ppm1 4.176 ppm2 2.951
ASSI { 730} (resid 68 and name HA) (resid 68 and name HG1) 2.496 0.589 1.25 peak 730 weight 1.00000E+00 volume 3.58984E+04 ppm1 4.175 ppm2 2.293
ASSI { 731} (resid 68 and name HA) (resid 68 and name HB1) 2.311 0.431 1.231 peak 731 weight 1.00000E+00 volume 5.96165E+04 ppm1 4.175 ppm2 2.475
ASSI { 736} (resid 68 and name HA) (resid 68 and name HG1) 2.467 0.58 1.247 peak 736 weight 1.00000E+00 volume 4.52419E+04 ppm1 2.271 ppm2 4.198
ASSI { 737} (resid 68 and name HA) (resid 68 and name HG2) 2.748 0.664 1.275 peak 737 weight 1.00000E+00 volume 2.44909E+04 ppm1 2.918 ppm2 4.206
ASSI { 738} (resid 68 and name HG1) (resid 68 and name HB1) 2.184 0.304 2.218 peak 738 weight 1.00000E+00 volume 1.47334E+05 ppm1 2.274 ppm2 2.485
ASSI { 739} (resid 68 and name HG2) (resid 68 and name HG1) 1.993 0.113 2.199 peak 739 weight 1.00000E+00 volume 2.38188E+05 ppm1 2.279 ppm2 2.934
ASSI { 740} (resid 68 and name HG2) (resid 68 and name HB1) 2.106 0.226 2.211 peak 740 weight 1.00000E+00 volume 1.67527E+06 ppm1 2.921 ppm2 2.469
ASSI { 741} (resid 68 and name HG2) (resid 68 and name HG1) 2.016 0.136 2.202 peak 741 weight 1.00000E+00 volume 2.17749E+06 ppm1 2.918 ppm2 2.276
ASSI { 1721} (resid 68 and name HG2) (resid 68 and name HB1) 2.449 0.569 2.245 peak 1721 weight 1.00000E+00 volume 6.77858E+05 ppm1 2.468 ppm2 2.939
ASSI { 1722} (resid 68 and name HG2) (resid 68 and name HB2) 2.431 0.551 2.243 peak 1722 weight 1.00000E+00 volume 5.97963E+04 ppm1 2.449 ppm2 2.941
ASSI { 1723} (resid 68 and name HA) (resid 68 and name HB2) 2.512 0.594 1.251 peak 1723 weight 1.00000E+00 volume 4.84606E+04 ppm1 2.450 ppm2 4.176
ASSI { 1724} (resid 68 and name HA) (resid 68 and name HB1) 2.572 0.611 1.257 peak 1724 weight 1.00000E+00 volume 5.05344E+05 ppm1 2.469 ppm2 4.176
ASSI { 722} (resid 68 and name HA) (resid 69 and name HG2) 3.296 0.829 1.33 peak 722 weight 1.00000E+00 volume 1.14048E+05 ppm1 4.171 ppm2 1.767
OR { 722} (resid 68 and name HA) (resid 69 and name HB2)
!resid 68 and name HG2 ( also 1700)
ASSI { 1699} (resid 51 and name HB2) (resid 69 and name HB1) 2.690 0.647 2.269 peak 1699 weight 1.00000E+00 volume 3.85476E+05 ppm1 1.938 ppm2 2.913
ASSI { 1700} (resid 51 and name HB2) (resid 69 and name HB2) 2.825 0.688 2.283 peak 1700 weight 1.00000E+00 volume 1.38471E+04 ppm1 1.775 ppm2 2.908
ASSI { 1692} (resid 69 and name HD2) (resid 69 and name HA) 2.291 0.411 2.600 peak 1692 weight 1.00000E+00 volume 1.01092E+06 ppm1 4.617 ppm2 1.961
ASSI { 1693} (resid 69 and name HB2) (resid 69 and name HA) 2.210 0.33 1.221 peak 1693 weight 1.00000E+00 volume 1.25524E+06 ppm1 4.619 ppm2 1.779
ASSI { 1694} (resid 69 and name HA) (resid 69 and name HG1) 2.290 0.41 1.229 peak 1694 weight 1.00000E+00 volume 1.01358E+06 ppm1 4.621 ppm2 1.299
ASSI { 1695} (resid 69 and name HB1) (resid 69 and name HG1) 2.475 0.583 2.248 peak 1695 weight 1.00000E+00 volume 6.35543E+05 ppm1 1.935 ppm2 1.299
ASSI { 1696} (resid 69 and name HB2) (resid 69 and name HG1) 2.429 0.549 2.243 peak 1696 weight 1.00000E+00 volume 7.11084E+05 ppm1 1.772 ppm2 1.308
ASSI { 1697} (resid 69 and name HB2) (resid 69 and name HB1) 1.841 0.00 2.184 peak 1697 weight 1.00000E+00 volume 3.75170E+06 ppm1 1.936 ppm2 1.795
ASSI { 1698} (resid 69 and name HB2) (resid 69 and name HB1) 1.938 0.058 2.194 peak 1698 weight 1.00000E+00 volume 2.75599E+06 ppm1 1.777 ppm2 1.950
ASSI { 1701} (resid 69 and name HB1) (resid 69 and name HA) 2.588 0.617 1.259 peak 1701 weight 1.00000E+00 volume 4.97086E+04 ppm1 1.936 ppm2 4.640
ASSI { 1702} (resid 69 and name HB2) (resid 69 and name HA) 2.799 0.68 1.28 peak 1702 weight 1.00000E+00 volume 2.57790E+04 ppm1 1.777 ppm2 4.640
ASSI { 1703} (resid 69 and name HG2) (resid 69 and name HG1) 1.916 0.036 2.192 peak 1703 weight 1.00000E+00 volume 2.94917E+06 ppm1 1.759 ppm2 1.307
ASSI { 1704} (resid 69 and name HG2) (resid 69 and name HG1) 1.848 0.00 2.185 peak 1704 weight 1.00000E+00 volume 2.58054E+05 ppm1 1.291 ppm2 1.774
ASSI { 1709} (resid 69 and name HA) (resid 69 and name HG2) 2.736 0.661 1.274 peak 1709 weight 1.00000E+00 volume 2.52254E+04 ppm1 1.766 ppm2 4.623
ASSI { 1710} (resid 69 and name HA) (resid 69 and name HG1) 2.572 0.612 1.257 peak 1710 weight 1.00000E+00 volume 3.94660E+04 ppm1 1.293 ppm2 4.623
ASSI { 711} (resid 70 and name HB1) (resid 66 and name HB1) 3.035 0.751 1.304 peak 711 weight 1.00000E+00 volume 1.86854E+05 ppm1 4.083 ppm2 2.994
OR { 711} (resid 74 and name HB2) (resid 70 and name HB1)
ASSI { 688} (resid 70 and name HA) (resid 69 and name HB2) 2.630 0.629 1.263 peak 688 weight 1.00000E+00 volume 2.62769E+04 ppm1 4.472 ppm2 1.778
ASSI { 708} (resid 70 and name HB2) (resid 69 and name HB2) 2.874 0.702 1.287 peak 708 weight 1.00000E+00 volume 2.59519E+05 ppm1 4.281 ppm2 1.771
ASSI { 709} (resid 70 and name HB1) (resid 69 and name HB2) 2.642 0.633 2.264 peak 709 weight 1.00000E+00 volume 4.29923E+05 ppm1 4.081 ppm2 1.774
ASSI { 689} (resid 70 and name HB1) (resid 70 and name HA) 2.232 0.162 1.223 peak 689 weight 1.00000E+00 volume 1.79993E+05 ppm1 4.472 ppm2 4.092
ASSI { 712} (resid 70 and name HB2) (resid 70 and name HB1) 2.230 0.27 2.223 peak 712 weight 1.00000E+00 volume 1.18795E+06 ppm1 4.283 ppm2 4.092
ASSI { 713} (resid 70 and name HB2) (resid 70 and name HA) 2.222 0.242 1.222 peak 713 weight 1.00000E+00 volume 2.17216E+05 ppm1 4.283 ppm2 4.471
ASSI { 714} (resid 70 and name HB1) (resid 70 and name HA) 2.290 0.31 1.229 peak 714 weight 1.00000E+00 volume 1.63336E+05 ppm1 4.078 ppm2 4.464
ASSI { 715} (resid 70 and name HB2) (resid 70 and name HB1) 1.941 0.00 2.194 peak 715 weight 1.00000E+00 volume 5.68858E+05 ppm1 4.083 ppm2 4.314
ASSI { 716} (resid 70 and name HB2) (resid 70 and name HA) 2.100 0.22 1.21 peak 716 weight 1.00000E+00 volume 1.70421E+06 ppm1 4.473 ppm2 4.278
ASSI { 599} (resid 70 and name HA) (resid 75 and name HD1#) 2.963 0.729 1.796 peak 599 weight 1.00000E+00 volume 4.38770E+04 ppm1 0.818 ppm2 4.484
ASSI { 600} (resid 70 and name HB2) (resid 75 and name HD1#) 2.186 0.206 2.719 peak 600 weight 1.00000E+00 volume 1.33770E+06 ppm1 0.818 ppm2 4.293
ASSI { 601} (resid 70 and name HB1) (resid 75 and name HD1#) 2.454 0.274 2.745 peak 601 weight 1.00000E+00 volume 6.69349E+05 ppm1 0.818 ppm2 4.106
ASSI { 685} (resid 70 and name HA) (resid 75 and name HD1#) 2.895 0.708 1.789 peak 685 weight 1.00000E+00 volume 2.48392E+05 ppm1 4.470 ppm2 0.842
ASSI { 686} (resid 70 and name HA) (resid 75 and name HG11) 3.261 0.818 1.326 peak 686 weight 1.00000E+00 volume 1.21491E+05 ppm1 4.472 ppm2 1.015
ASSI { 704} (resid 70 and name HB2) (resid 75 and name HG11) 3.007 0.742 2.301 peak 704 weight 1.00000E+00 volume 1.97685E+05 ppm1 4.283 ppm2 1.009
ASSI { 705} (resid 70 and name HB2) (resid 75 and name HD1#) 2.444 0.464 2.744 peak 705 weight 1.00000E+00 volume 6.84945E+05 ppm1 4.284 ppm2 0.830
ASSI { 706} (resid 70 and name HB1) (resid 75 and name HG11) 2.618 0.625 2.262 peak 706 weight 1.00000E+00 volume 4.53915E+05 ppm1 4.084 ppm2 1.002
ASSI { 707} (resid 70 and name HB1) (resid 75 and name HD1#) 2.486 0.486 2.749 peak 707 weight 1.00000E+00 volume 6.19483E+05 ppm1 4.081 ppm2 0.826
ASSI { 67} (resid 71 and name HG2#) (resid 44 and name HA2) 2.872 0.702 1.787 peak 67 weight 1.00000E+00 volume 1.48650E+04 ppm1 3.478 ppm2 1.226
ASSI { 68} (resid 71 and name HG2#) (resid 44 and name HA1) 2.740 0.662 1.774 peak 68 weight 1.00000E+00 volume 2.47085E+04 ppm1 4.113 ppm2 1.226
ASSI { 651} (resid 71 and name HB) (resid 44 and name HA1) 3.286 0.826 0.329 peak 651 weight 1.00000E+00 volume 1.16133E+05 ppm1 4.497 ppm2 4.119
OR { 651} (resid 71 and name HB) (resid 70 and name HB1)
ASSI { 681} (resid 71 and name HG2#) (resid 44 and name HA1) 2.554 0.606 1.755 peak 681 weight 1.00000E+00 volume 5.26509E+05 ppm1 1.217 ppm2 4.118
OR { 681} (resid 71 and name HG2#) (resid 70 and name HB1)
ASSI { 679} (resid 71 and name HG2#) (resid 45 and name HA) 2.551 0.605 1.755 peak 679 weight 1.00000E+00 volume 3.45922E+04 ppm1 1.217 ppm2 4.878
ASSI { 994} (resid 71 and name HG2#) (resid 45 and name HA) 2.449 0.569 1.745 peak 994 weight 1.00000E+00 volume 6.77783E+05 ppm1 4.853 ppm2 1.228
ASSI { 997} (resid 71 and name HG2#) (resid 45 and name HB1) 3.134 0.78 2.813 peak 997 weight 1.00000E+00 volume 5.27686E+03 ppm1 3.287 ppm2 1.178
ASSI { 1000} (resid 71 and name HG2#) (resid 45 and name HB2) 2.545 0.603 2.754 peak 1000 weight 1.00000E+00 volume 9.65273E+03 ppm1 2.840 ppm2 1.192
ASSI { 58} (resid 71 and name HG2#) (resid 46 and name HA1) 3.153 0.786 1.815 peak 58 weight 1.00000E+00 volume 1.48616E+05 ppm1 3.580 ppm2 1.205
ASSI { 61} (resid 71 and name HG2#) (resid 46 and name HA2) 3.101 0.77 1.81 peak 61 weight 1.00000E+00 volume 1.64172E+05 ppm1 4.983 ppm2 1.218
ASSI { 678} (resid 71 and name HG2#) (resid 46 and name HA2) 2.874 0.702 1.787 peak 678 weight 1.00000E+00 volume 2.59036E+05 ppm1 1.217 ppm2 4.994
!resid 71 and name HG2#
!ASSI { 687} (resid 69 and name HG1) (resid 70 and name HA) 2.929 0.879 1.793 peak 687 weight 1.00000E+00 volume 2.31376E+05 ppm1 4.472 ppm2 1.235
ASSI { 645} (resid 71 and name HB) (resid 71 and name HA) 2.004 0.124 0.200 peak 645 weight 1.00000E+00 volume 2.15581E+05 ppm1 3.798 ppm2 4.508
ASSI { 647} (resid 71 and name HG2#) (resid 71 and name HA) 2.030 0.15 1.703 peak 647 weight 1.00000E+00 volume 2.28249E+05 ppm1 3.797 ppm2 1.230
ASSI { 649} (resid 71 and name HB) (resid 71 and name HG2#) 1.948 0.068 1.695 peak 649 weight 1.00000E+00 volume 2.67019E+06 ppm1 4.497 ppm2 1.237
ASSI { 650} (resid 71 and name HB) (resid 71 and name HA) 2.104 0.224 0.210 peak 650 weight 1.00000E+00 volume 1.68425E+06 ppm1 4.494 ppm2 3.809
ASSI { 680} (resid 71 and name HB) (resid 71 and name HG2#) 1.825 0.00 1.682 peak 680 weight 1.00000E+00 volume 3.02399E+05 ppm1 1.218 ppm2 4.506
ASSI { 682} (resid 71 and name HG2#) (resid 71 and name HA) 2.012 0.132 1.701 peak 682 weight 1.00000E+00 volume 2.20448E+06 ppm1 1.217 ppm2 3.826
!resid 75 and name HG11
ASSI { 648} (resid 71 and name HA) (resid 72 and name HG2#) 2.841 0.692 1.284 peak 648 weight 1.00000E+00 volume 2.78058E+05 ppm1 3.799 ppm2 1.004
ASSI { 1177} (resid 72 and name HG1#) (resid 20 and name HA) 2.537 0.601 2.254 peak 1177 weight 1.00000E+00 volume 5.47811E+05 ppm1 4.245 ppm2 1.144
ASSI { 83} (resid 72 and name HG2#) (resid 25 and name HA2) 2.493 0.488 1.249 peak 83 weight 1.00000E+00 volume 7.01697E+04 ppm1 3.407 ppm2 1.005
ASSI { 85} (resid 72 and name HG2#) (resid 25 and name HA1) 2.667 0.64 1.267 peak 85 weight 1.00000E+00 volume 5.16725E+04 ppm1 4.386 ppm2 1.006
ASSI { 623} (resid 72 and name HG2#) (resid 25 and name HA1) 2.425 0.445 1.242 peak 623 weight 1.00000E+00 volume 8.50617E+04 ppm1 0.997 ppm2 4.401
ASSI { 627} (resid 72 and name HG2#) (resid 25 and name HA2) 2.206 0.246 1.221 peak 627 weight 1.00000E+00 volume 1.26738E+06 ppm1 0.997 ppm2 3.418
!increased bound 1A. resid 25 and name HA2. resid 44 and name HA1 switched back assignment.
ASSI { 635} (resid 72 and name HG1#) (resid 25 and name HA2) 2.203 0.243 3.22 peak 635 weight 1.00000E+00 volume 8.16697E+04 ppm1 1.142 ppm2 3.447
!increased bound 1A. changed from HG1# to 2#
ASSI { 636} (resid 72 and name HG2#) (resid 25 and name HA1) 2.286 0.246 2.229 peak 636 weight 1.00000E+00 volume 1.12923E+05 ppm1 1.141 ppm2 4.388
ASSI { 617} (resid 72 and name HB) (resid 27 and name HD2#) 2.705 0.651 2.67 peak 617 weight 1.00000E+00 volume 4.09598E+04 ppm1 2.057 ppm2 0.647
!resid 27 and name HA
!ASSI { 622} (resid 72 and name HG2#) (resid 41 and name HA) 2.738 0.821 1.274 peak 622 weight 1.00000E+00 volume 5.05831E+04 ppm1 0.997 ppm2 4.688
!ASSI { 631} (resid 72 and name HG2#) (resid 27 and name HG) 2.888 0.866 1.289 peak 631 weight 1.00000E+00 volume 2.51852E+05 ppm1 0.996 ppm2 0.364
ASSI { 637} (resid 72 and name HG1#) (resid 27 and name HA) 2.799 0.68 1.28 peak 637 weight 1.00000E+00 volume 4.51840E+04 ppm1 1.138 ppm2 4.691
ASSI { 642} (resid 72 and name HG1#) (resid 27 and name HD2#) 2.555 0.595 3.656 peak 642 weight 1.00000E+00 volume -5.25172E+05 ppm1 1.139 ppm2 0.632
ASSI { 643} (resid 72 and name HG1#) (resid 27 and name HG) 2.860 0.698 1.286 peak 643 weight 1.00000E+00 volume 2.75423E+04 ppm1 1.141 ppm2 0.408
ASSI { 1139} (resid 72 and name HB) (resid 27 and name HA) 2.889 0.707 0.289 peak 1139 weight 1.00000E+00 volume 2.51407E+05 ppm1 4.674 ppm2 2.066
ASSI { 1149} (resid 72 and name HB) (resid 27 and name HB2) 3.038 0.751 1.304 peak 1149 weight 1.00000E+00 volume 1.12910E+04 ppm1 0.980 ppm2 2.067
ASSI { 1154} (resid 72 and name HB) (resid 27 and name HB1) 3.401 0.86 1.34 peak 1154 weight 1.00000E+00 volume 1.68684E+04 ppm1 1.730 ppm2 2.082
ASSI { 1165} (resid 72 and name HB) (resid 27 and name HD2#) 2.338 0.378 2.634 peak 1165 weight 1.00000E+00 volume 8.93910E+05 ppm1 0.627 ppm2 2.063
ASSI { 1167} (resid 72 and name HA) (resid 27 and name HD2#) 2.617 0.625 2.662 peak 1167 weight 1.00000E+00 volume 7.49213E+04 ppm1 0.623 ppm2 3.945
ASSI { 1691} (resid 72 and name HG2#) (resid 27 and name HD2#) 2.856 0.697 3.686 peak 1691 weight 1.00000E+00 volume -2.69003E+05 ppm1 0.995 ppm2 0.597
ASSI { 614} (resid 72 and name HB) (resid 40 and name HB2) 2.564 0.609 1.256 peak 614 weight 1.00000E+00 volume 4.08597E+04 ppm1 2.056 ppm2 3.666
ASSI { 626} (resid 72 and name HG2#) (resid 40 and name HB2) 2.397 0.517 2.24 peak 626 weight 1.00000E+00 volume 7.70646E+05 ppm1 0.997 ppm2 3.632
ASSI { 634} (resid 72 and name HG1#) (resid 40 and name HB2) 1.922 0.042 2.192 peak 634 weight 1.00000E+00 volume 2.64849E+05 ppm1 1.144 ppm2 3.688
ASSI { 1017} (resid 72 and name HB) (resid 40 and name HA) 3.009 0.743 0.301 peak 1017 weight 1.00000E+00 volume 1.97023E+05 ppm1 5.566 ppm2 2.085
ASSI { 1032} (resid 72 and name HB) (resid 40 and name HB2) 2.747 0.664 1.275 peak 1032 weight 1.00000E+00 volume 3.39998E+05 ppm1 3.606 ppm2 2.079
ASSI { 1033} (resid 72 and name HB) (resid 40 and name HB1) 2.829 0.689 1.283 peak 1033 weight 1.00000E+00 volume 2.75720E+04 ppm1 3.688 ppm2 2.074
ASSI { 1772} (resid 72 and name HG2#) (resid 40 and name HA) 2.924 0.717 1.292 peak 1772 weight 1.00000E+00 volume 3.28702E+04 ppm1 5.568 ppm2 1.011
OR { 1772} (resid 40 and name HA) (resid 27 and name HB2)
ASSI { 1774} (resid 72 and name HG2#) (resid 40 and name HB1) 3.238 0.811 2.324 peak 1774 weight 1.00000E+00 volume 1.61685E+04 ppm1 3.689 ppm2 1.005
ASSI { 1775} (resid 72 and name HG2#) (resid 40 and name HB2) 3.081 0.764 2.308 peak 1775 weight 1.00000E+00 volume 2.36359E+04 ppm1 3.610 ppm2 1.007
ASSI { 726} (resid 72 and name HG2#) (resid 68 and name HA) 2.438 0.558 1.244 peak 726 weight 1.00000E+00 volume 6.95934E+05 ppm1 4.178 ppm2 0.990
ASSI { 733} (resid 72 and name HG1#) (resid 68 and name HA) 2.843 0.693 1.284 peak 733 weight 1.00000E+00 volume 1.01149E+04 ppm1 4.178 ppm2 1.142
ASSI { 744} (resid 72 and name HG1#) (resid 68 and name HG1) 2.717 0.655 2.272 peak 744 weight 1.00000E+00 volume 3.63231E+05 ppm1 2.279 ppm2 1.149
ASSI { 745} (resid 72 and name HG2#) (resid 68 and name HG1) 2.831 0.689 2.283 peak 745 weight 1.00000E+00 volume 2.83680E+05 ppm1 2.281 ppm2 1.003
ASSI { 746} (resid 72 and name HG2#) (resid 68 and name HG2) 2.951 0.725 2.295 peak 746 weight 1.00000E+00 volume 2.21386E+05 ppm1 2.918 ppm2 0.995
ASSI { 747} (resid 72 and name HG1#) (resid 68 and name HG2) 2.878 0.703 2.288 peak 747 weight 1.00000E+00 volume 1.83465E+04 ppm1 2.923 ppm2 1.157
ASSI { 1719} (resid 72 and name HG1#) (resid 68 and name HB1) 2.835 0.691 2.284 peak 1719 weight 1.00000E+00 volume 2.42123E+04 ppm1 2.468 ppm2 1.128
ASSI { 1720} (resid 72 and name HG2#) (resid 68 and name HB2) 2.763 0.669 2.276 peak 1720 weight 1.00000E+00 volume 3.28173E+05 ppm1 2.448 ppm2 1.132
ASSI { 613} (resid 72 and name HA) (resid 72 and name HB) 2.301 0.421 0.230 peak 613 weight 1.00000E+00 volume 9.85746E+05 ppm1 2.056 ppm2 3.923
ASSI { 615} (resid 72 and name HG1#) (resid 72 and name HB) 2.186 0.306 1.219 peak 615 weight 1.00000E+00 volume 1.34882E+05 ppm1 2.057 ppm2 1.161
ASSI { 616} (resid 72 and name HG2#) (resid 72 and name HB) 2.082 0.202 0.708 peak 616 weight 1.00000E+00 volume 2.01671E+05 ppm1 2.052 ppm2 1.006
ASSI { 625} (resid 72 and name HG2#) (resid 72 and name HA) 1.918 0.038 2.692 peak 625 weight 1.00000E+00 volume 2.93879E+06 ppm1 0.997 ppm2 3.940
ASSI { 628} (resid 72 and name HG2#) (resid 72 and name HB) 1.877 0.00 0.688 peak 628 weight 1.00000E+00 volume 3.34482E+06 ppm1 0.997 ppm2 2.064
ASSI { 633} (resid 72 and name HG1#) (resid 72 and name HA) 1.800 0.00 1.175 peak 633 weight 1.00000E+00 volume 6.83653E+05 ppm1 1.139 ppm2 3.916
ASSI { 640} (resid 72 and name HG1#) (resid 72 and name HB) 1.869 0.00 1.187 peak 640 weight 1.00000E+00 volume 3.42690E+06 ppm1 1.141 ppm2 2.055
ASSI { 583} (resid 72 and name HA) (resid 75 and name HG2#) 2.830 0.689 1.283 peak 583 weight 1.00000E+00 volume 2.84286E+05 ppm1 0.264 ppm2 3.938
ASSI { 602} (resid 72 and name HA) (resid 75 and name HD1#) 2.140 0.26 2.714 peak 602 weight 1.00000E+00 volume 2.23965E+05 ppm1 0.818 ppm2 3.936
!resid 75 and name HG12
ASSI { 629} (resid 72 and name HG2#) (resid 27 and name HB2) 2.010 0.13 2.201 peak 629 weight 1.00000E+00 volume 2.21562E+06 ppm1 0.997 ppm2 1.759
ASSI { 641} (resid 72 and name HG1#) (resid 75 and name HG12) 3.166 0.79 2.317 peak 641 weight 1.00000E+00 volume 1.44983E+05 ppm1 1.141 ppm2 1.758
ASSI { 710} (resid 74 and name HB2) (resid 70 and name HB2) 3.229 0.809 1.323 peak 710 weight 1.00000E+00 volume 1.38110E+04 ppm1 4.286 ppm2 3.010
OR { 710} (resid 70 and name HB2) (resid 66 and name HB1)
ASSI { 122} (resid 74 and name HB2) (resid 74 and name HA) 2.046 0.166 1.205 peak 122 weight 1.00000E+00 volume 1.98043E+05 ppm1 2.984 ppm2 4.650
ASSI { 123} (resid 74 and name HB1) (resid 74 and name HA) 2.363 0.483 1.236 peak 123 weight 1.00000E+00 volume 6.78081E+04 ppm1 2.847 ppm2 4.649
ASSI { 1523} (resid 74 and name HB2) (resid 74 and name HA) 2.313 0.433 1.231 peak 1523 weight 1.00000E+00 volume 9.53836E+05 ppm1 4.683 ppm2 3.031
ASSI { 1524} (resid 74 and name HB2) (resid 74 and name HB1) 2.411 0.531 2.241 peak 1524 weight 1.00000E+00 volume 7.43383E+05 ppm1 3.047 ppm2 2.848
ASSI { 573} (resid 74 and name HB2) (resid 75 and name HG11) 2.974 0.732 2.297 peak 573 weight 1.00000E+00 volume 2.10977E+05 ppm1 1.008 ppm2 3.004
ASSI { 574} (resid 74 and name HB2) (resid 75 and name HG12) 2.945 0.723 2.294 peak 574 weight 1.00000E+00 volume 1.59030E+04 ppm1 1.760 ppm2 3.004
!ASSI { 1684} (resid 75 and name HB) (resid 27 and name HD2#) 2.664 0.799 2.666 peak 1684 weight 1.00000E+00 volume 4.09024E+05 ppm1 1.432 ppm2 0.653
ASSI { 597} (resid 75 and name HD1#) (resid 66 and name HD#) 2.251 0.271 4.125 peak 597 weight 1.00000E+00 volume 1.51410E+05 ppm1 0.817 ppm2 6.965
!ASSI { 598} (resid 75 and name HD1#) (resid 66 and name HE#) 2.676 0.803 4.168 peak 598 weight 1.00000E+00 volume 3.04869E+04 ppm1 0.819 ppm2 6.735
ASSI { 605} (resid 75 and name HD1#) (resid 66 and name HB2) 2.716 0.655 2.772 peak 605 weight 1.00000E+00 volume 4.84836E+04 ppm1 0.818 ppm2 3.232
ASSI { 606} (resid 75 and name HD1#) (resid 66 and name HB1) 2.362 0.382 2.736 peak 606 weight 1.00000E+00 volume 8.41681E+05 ppm1 0.819 ppm2 2.997
ASSI { 763} (resid 75 and name HG12) (resid 66 and name HB1) 3.158 0.787 2.316 peak 763 weight 1.00000E+00 volume 1.47247E+05 ppm1 2.981 ppm2 1.752
ASSI { 764} (resid 75 and name HG12) (resid 66 and name HB2) 3.419 0.866 2.342 peak 764 weight 1.00000E+00 volume 9.15287E+04 ppm1 3.217 ppm2 1.752
ASSI { 765} (resid 75 and name HG11) (resid 66 and name HB2) 3.205 0.802 2.321 peak 765 weight 1.00000E+00 volume 1.34780E+05 ppm1 3.219 ppm2 1.021
ASSI { 766} (resid 75 and name HD1#) (resid 66 and name HB2) 3.199 0.8 2.82 peak 766 weight 1.00000E+00 volume 1.36433E+05 ppm1 3.221 ppm2 0.830
ASSI { 769} (resid 75 and name HD1#) (resid 66 and name HB1) 3.128 0.779 2.813 peak 769 weight 1.00000E+00 volume 1.55893E+05 ppm1 2.990 ppm2 0.818
ASSI { 770} (resid 75 and name HG11) (resid 66 and name HB1) 3.071 0.761 2.307 peak 770 weight 1.00000E+00 volume 1.74332E+05 ppm1 2.986 ppm2 1.021
ASSI { 562} (resid 75 and name HB) (resid 72 and name HA) 2.328 0.348 0.233 peak 562 weight 1.00000E+00 volume 9.17853E+05 ppm1 1.429 ppm2 3.929
OR { 562} (resid 73 and name HA1) (resid 75 and name HB)
ASSI { 550} (resid 75 and name HA) (resid 75 and name HG2#) 2.161 0.281 1.716 peak 550 weight 1.00000E+00 volume 1.34057E+05 ppm1 3.784 ppm2 0.269
ASSI { 551} (resid 75 and name HD1#) (resid 75 and name HA) 2.700 0.65 1.77 peak 551 weight 1.00000E+00 volume 3.77165E+05 ppm1 3.785 ppm2 0.828
ASSI { 552} (resid 75 and name HG11) (resid 75 and name HA) 2.346 0.466 1.235 peak 552 weight 1.00000E+00 volume 8.76546E+05 ppm1 3.783 ppm2 1.015
ASSI { 553} (resid 75 and name HB) (resid 75 and name HA) 2.539 0.602 0.254 peak 553 weight 1.00000E+00 volume 5.45792E+05 ppm1 3.782 ppm2 1.443
ASSI { 554} (resid 75 and name HB) (resid 75 and name HG2#) 2.256 0.376 1.726 peak 554 weight 1.00000E+00 volume 1.10766E+06 ppm1 1.429 ppm2 0.269
ASSI { 556} (resid 75 and name HB) (resid 75 and name HD1#) 2.472 0.581 1.747 peak 556 weight 1.00000E+00 volume 6.40999E+05 ppm1 1.429 ppm2 0.835
ASSI { 557} (resid 75 and name HB) (resid 75 and name HG11) 2.623 0.627 1.262 peak 557 weight 1.00000E+00 volume 4.48479E+05 ppm1 1.428 ppm2 1.018
ASSI { 558} (resid 75 and name HB) (resid 75 and name HG12) 2.596 0.619 1.26 peak 558 weight 1.00000E+00 volume 4.59581E+04 ppm1 1.428 ppm2 1.767
ASSI { 565} (resid 75 and name HB) (resid 75 and name HA) 3.022 0.747 0.302 peak 565 weight 1.00000E+00 volume 1.99863E+04 ppm1 1.433 ppm2 3.787
ASSI { 566} (resid 75 and name HG11) (resid 75 and name HG2#) 2.655 0.636 2.765 peak 566 weight 1.00000E+00 volume 4.17512E+05 ppm1 1.012 ppm2 0.295
ASSI { 567} (resid 75 and name HG12) (resid 75 and name HG2#) 2.702 0.651 2.77 peak 567 weight 1.00000E+00 volume 2.45989E+04 ppm1 1.762 ppm2 0.270
ASSI { 568} (resid 75 and name HG12) (resid 75 and name HD1#) 2.335 0.455 2.734 peak 568 weight 1.00000E+00 volume 9.01107E+05 ppm1 1.758 ppm2 0.834
ASSI { 569} (resid 75 and name HG12) (resid 75 and name HG11) 2.076 0.196 2.208 peak 569 weight 1.00000E+00 volume 1.82377E+06 ppm1 1.762 ppm2 1.045
ASSI { 570} (resid 75 and name HB) (resid 75 and name HG12) 2.634 0.63 1.263 peak 570 weight 1.00000E+00 volume 4.37523E+05 ppm1 1.768 ppm2 1.442
ASSI { 571} (resid 75 and name HG12) (resid 75 and name HG11) 2.071 0.191 2.207 peak 571 weight 1.00000E+00 volume 1.85358E+06 ppm1 1.014 ppm2 1.777
ASSI { 572} (resid 75 and name HG11) (resid 75 and name HD1#) 2.354 0.474 2.735 peak 572 weight 1.00000E+00 volume 8.57705E+05 ppm1 1.006 ppm2 0.822
ASSI { 575} (resid 75 and name HG12) (resid 75 and name HA) 2.790 0.677 1.279 peak 575 weight 1.00000E+00 volume 2.19045E+04 ppm1 1.760 ppm2 3.800
ASSI { 576} (resid 75 and name HG11) (resid 75 and name HA) 2.696 0.649 1.27 peak 576 weight 1.00000E+00 volume 2.59501E+04 ppm1 1.014 ppm2 3.781
ASSI { 577} (resid 75 and name HB) (resid 75 and name HG11) 2.223 0.343 1.222 peak 577 weight 1.00000E+00 volume 1.21211E+06 ppm1 1.008 ppm2 1.452
ASSI { 579} (resid 75 and name HD1#) (resid 75 and name HG2#) 1.963 0.083 3.196 peak 579 weight 1.00000E+00 volume 3.18451E+05 ppm1 0.265 ppm2 0.809
ASSI { 580} (resid 75 and name HG11) (resid 75 and name HG2#) 2.149 0.269 2.715 peak 580 weight 1.00000E+00 volume 1.48321E+06 ppm1 0.265 ppm2 1.014
ASSI { 581} (resid 75 and name HB) (resid 75 and name HG2#) 1.954 0.074 1.695 peak 581 weight 1.00000E+00 volume 2.62703E+06 ppm1 0.261 ppm2 1.444
ASSI { 582} (resid 75 and name HG12) (resid 75 and name HG2#) 2.319 0.439 2.732 peak 582 weight 1.00000E+00 volume 1.10674E+05 ppm1 0.262 ppm2 1.786
ASSI { 584} (resid 75 and name HA) (resid 75 and name HG2#) 2.164 0.284 1.716 peak 584 weight 1.00000E+00 volume 1.42254E+06 ppm1 0.263 ppm2 3.797
ASSI { 603} (resid 75 and name HD1#) (resid 75 and name HA) 2.674 0.642 1.767 peak 603 weight 1.00000E+00 volume 6.09092E+04 ppm1 0.818 ppm2 3.782
ASSI { 607} (resid 75 and name HG12) (resid 75 and name HD1#) 1.884 0.004 2.688 peak 607 weight 1.00000E+00 volume 3.26536E+06 ppm1 0.818 ppm2 1.770
ASSI { 608} (resid 75 and name HB) (resid 75 and name HD1#) 2.138 0.258 1.714 peak 608 weight 1.00000E+00 volume 1.53194E+06 ppm1 0.818 ppm2 1.447
ASSI { 610} (resid 75 and name HD1#) (resid 75 and name HG2#) 1.889 0.009 3.189 peak 610 weight 1.00000E+00 volume 3.86831E+05 ppm1 0.818 ppm2 0.284
ASSI { 611} (resid 75 and name HG11) (resid 75 and name HD1#) 2.150 0.27 2.715 peak 611 weight 1.00000E+00 volume 8.33944E+05 ppm1 0.818 ppm2 1.017
ASSI { 1769} (resid 75 and name HG12) (resid 75 and name HA) 2.145 0.265 1.214 peak 1769 weight 1.00000E+00 volume 1.18104E+05 ppm1 3.775 ppm2 1.767
ASSI { 542} (resid 75 and name HB) (resid 76 and name HB2) 3.362 0.849 1.336 peak 542 weight 1.00000E+00 volume 1.14814E+04 ppm1 3.595 ppm2 1.439
ASSI { 543} (resid 75 and name HB) (resid 76 and name HB1) 3.419 0.866 1.342 peak 543 weight 1.00000E+00 volume 7.54754E+03 ppm1 3.515 ppm2 1.417
!inc bound 1A
ASSI { 527} (resid 75 and name HD1#) (resid 79 and name HD1#) 2.126 0.246 2.713 peak 527 weight 1.00000E+00 volume 2.41838E+05 ppm1 0.401 ppm2 0.718
ASSI { 528} (resid 75 and name HG11) (resid 79 and name HD1#) 2.058 0.178 2.706 peak 528 weight 1.00000E+00 volume 1.92329E+06 ppm1 0.401 ppm2 0.949
OR { 528} (resid 82 and name HD1#) (resid 79 and name HD1#)
ASSI { 609} (resid 75 and name HD1#) (resid 79 and name HD1#) 2.886 0.706 1.789 peak 609 weight 1.00000E+00 volume 2.53084E+05 ppm1 0.818 ppm2 0.401
ASSI { 1683} (resid 75 and name HA) (resid 79 and name HD1#) 3.220 0.806 1.822 peak 1683 weight 1.00000E+00 volume 1.30991E+05 ppm1 3.784 ppm2 0.423
ASSI { 585} (resid 76 and name HB2) (resid 75 and name HG2#) 2.652 0.636 2.765 peak 585 weight 1.00000E+00 volume 4.37645E+04 ppm1 0.262 ppm2 3.553
OR { 585} (resid 76 and name HB1) (resid 75 and name HG2#)
ASSI { 540} (resid 76 and name HB2) (resid 76 and name HB1) 1.800 0.00 2.173 peak 540 weight 1.00000E+00 volume 5.40980E+06 ppm1 3.513 ppm2 3.630
ASSI { 541} (resid 76 and name HB2) (resid 76 and name HB1) 1.800 0.00 2.172 peak 541 weight 1.00000E+00 volume 1.16461E+07 ppm1 3.600 ppm2 3.524
ASSI { 533} (resid 76 and name HB2) (resid 79 and name HD1#) 2.387 0.507 2.739 peak 533 weight 1.00000E+00 volume 9.32379E+04 ppm1 0.402 ppm2 3.545
ASSI { 548} (resid 76 and name HB1) (resid 79 and name HD1#) 3.410 0.863 2.841 peak 548 weight 1.00000E+00 volume 9.28624E+04 ppm1 3.511 ppm2 0.388
OR { 548} (resid 27 and name HG) (resid 76 and name HB1)
!resid 77 and name HB2; increased bound 1A. 80 HB made ambig
!ASSI { 537} (resid 80 and name HB#) (resid 76 and name HA) 2.476 0.743 2.530 peak 537 weight 1.00000E+00 volume 6.33539E+05 ppm1 4.453 ppm2 2.896
!OR { 537} (resid 77 and name HB1) (resid 76 and name HA)
ASSI { 114} (resid 77 and name HB2) (resid 77 and name HB1) 1.800 0.00 2.172 peak 114 weight 1.00000E+00 volume 4.51386E+05 ppm1 2.861 ppm2 2.974
ASSI { 115} (resid 77 and name HB2) (resid 77 and name HB1) 1.800 0.00 2.172 peak 115 weight 1.00000E+00 volume 1.37269E+06 ppm1 2.948 ppm2 2.858
ASSI { 116} (resid 77 and name HA) (resid 77 and name HB2) 2.259 0.379 1.226 peak 116 weight 1.00000E+00 volume 8.94102E+04 ppm1 2.948 ppm2 4.436
ASSI { 117} (resid 77 and name HA) (resid 77 and name HB1) 2.165 0.285 1.216 peak 117 weight 1.00000E+00 volume 8.10514E+04 ppm1 2.870 ppm2 4.448
ASSI { 120} (resid 77 and name HA) (resid 77 and name HB2) 1.986 0.106 1.199 peak 120 weight 1.00000E+00 volume 1.87486E+05 ppm1 4.403 ppm2 2.942
ASSI { 121} (resid 77 and name HA) (resid 77 and name HB1) 2.085 0.205 1.208 peak 121 weight 1.00000E+00 volume 1.48764E+05 ppm1 4.401 ppm2 2.852
!resid 77 and name HB2
ASSI { 495} (resid 80 and name HB2) (resid 81 and name HD2) 2.228 0.348 2.223 peak 495 weight 1.00000E+00 volume 1.19339E+06 ppm1 1.682 ppm2 3.002
ASSI { 111} (resid 78 and name HB1) (resid 64 and name HE#) 2.847 0.694 3.685 peak 111 weight 1.00000E+00 volume 2.35414E+04 ppm1 2.252 ppm2 6.808
ASSI { 108} (resid 78 and name HB1) (resid 75 and name HA) 3.049 0.755 1.305 peak 108 weight 1.00000E+00 volume 1.69670E+04 ppm1 2.258 ppm2 3.792
ASSI { 110} (resid 78 and name HB2) (resid 75 and name HA) 2.831 0.689 1.283 peak 110 weight 1.00000E+00 volume 2.83854E+05 ppm1 3.113 ppm2 3.784
ASSI { 560} (resid 78 and name HB1) (resid 75 and name HA) 2.911 0.713 1.291 peak 560 weight 1.00000E+00 volume 1.66070E+04 ppm1 3.785 ppm2 2.271
ASSI { 561} (resid 78 and name HB2) (resid 75 and name HA) 2.477 0.583 1.248 peak 561 weight 1.00000E+00 volume 6.67161E+04 ppm1 3.785 ppm2 3.122
!increased upper bound 2A
ASSI { 538} (resid 78 and name HA) (resid 76 and name HA) 1.971 0.091 3.500 peak 538 weight 1.00000E+00 volume 2.49269E+06 ppm1 4.447 ppm2 4.179
ASSI { 103} (resid 78 and name HB1) (resid 78 and name HB2) 1.907 0.027 2.191 peak 103 weight 1.00000E+00 volume 3.04078E+06 ppm1 2.245 ppm2 3.120
ASSI { 104} (resid 78 and name HB1) (resid 78 and name HB2) 1.896 0.016 2.19 peak 104 weight 1.00000E+00 volume 3.14861E+06 ppm1 3.113 ppm2 2.239
ASSI { 106} (resid 78 and name HA) (resid 78 and name HB2) 2.532 0.6 1.253 peak 106 weight 1.00000E+00 volume 5.54482E+05 ppm1 4.174 ppm2 3.145
ASSI { 107} (resid 78 and name HB1) (resid 78 and name HA) 2.364 0.484 1.236 peak 107 weight 1.00000E+00 volume 8.40181E+04 ppm1 2.261 ppm2 4.180
ASSI { 109} (resid 78 and name HA) (resid 78 and name HB2) 2.597 0.619 1.26 peak 109 weight 1.00000E+00 volume 4.76514E+05 ppm1 3.107 ppm2 4.172
ASSI { 1681} (resid 78 and name HB1) (resid 78 and name HA) 2.304 0.424 1.23 peak 1681 weight 1.00000E+00 volume 9.58545E+04 ppm1 4.176 ppm2 2.264
ASSI { 1679} (resid 78 and name HA) (resid 81 and name HD2) 2.454 0.454 1.245 peak 1679 weight 1.00000E+00 volume 4.32830E+04 ppm1 4.175 ppm2 1.709
ASSI { 481} (resid 78 and name HB1) (resid 82 and name HD1#) 3.191 0.797 3.719 peak 481 weight 1.00000E+00 volume 1.38403E+05 ppm1 0.879 ppm2 2.239
ASSI { 507} (resid 79 and name HB) (resid 36 and name HD2#) 2.556 0.607 2.656 peak 507 weight 1.00000E+00 volume 5.04764E+04 ppm1 1.429 ppm2 1.111
ASSI { 515} (resid 79 and name HG11) (resid 36 and name HD1#) 2.835 0.69 3.683 peak 515 weight 1.00000E+00 volume 2.81572E+05 ppm1 0.265 ppm2 0.934
ASSI { 516} (resid 79 and name HG12) (resid 36 and name HD1#) 2.883 0.705 3.688 peak 516 weight 1.00000E+00 volume 2.54539E+05 ppm1 1.556 ppm2 0.926
!resid 79 and name HB. Inc bound 1A
ASSI { 1573} (resid 37 and name HG2) (resid 36 and name HB2) 2.754 0.666 2.275 peak 1573 weight 1.00000E+00 volume 2.19717E+04 ppm1 1.847 ppm2 1.374
ASSI { 1580} (resid 79 and name HG2#) (resid 36 and name HG) 2.569 0.611 1.757 peak 1580 weight 1.00000E+00 volume 5.08326E+05 ppm1 0.832 ppm2 0.547
!bound increased by 2A
!ASSI { 1581} (resid 79 and name HB) (resid 36 and name HG) 1.778 0.058 2.178 peak 1581 weight 1.00000E+00 volume 4.62039E+06 ppm1 0.833 ppm2 1.369
ASSI { 1588} (resid 79 and name HB) (resid 36 and name HD1#) 1.927 0.047 2.593 peak 1588 weight 1.00000E+00 volume 4.16369E+05 ppm1 0.936 ppm2 1.360
ASSI { 1670} (resid 79 and name HG2#) (resid 36 and name HD1#) 2.355 0.475 4.135 peak 1670 weight 1.00000E+00 volume 8.56763E+05 ppm1 0.532 ppm2 0.942
ASSI { 1671} (resid 79 and name HG2#) (resid 36 and name HD2#) 2.048 0.168 4.105 peak 1671 weight 1.00000E+00 volume 1.97990E+06 ppm1 0.531 ppm2 1.128
!resid 79 and name HB; resid 37 and name HG2;
ASSI { 1788} (resid 85 and name HG1) (resid 36 and name HB1) 2.804 0.681 1.28 peak 1788 weight 1.00000E+00 volume 2.33917E+04 ppm1 1.114 ppm2 1.379
ASSI { 1375} (resid 79 and name HG2#) (resid 37 and name HA) 3.175 0.793 1.818 peak 1375 weight 1.00000E+00 volume 1.68856E+04 ppm1 4.838 ppm2 0.557
ASSI { 1677} (resid 79 and name HG2#) (resid 37 and name HA) 2.656 0.637 2.766 peak 1677 weight 1.00000E+00 volume 4.16257E+05 ppm1 0.531 ppm2 4.826
ASSI { 1780} (resid 79 and name HG12) (resid 38 and name HB#) 2.700 0.65 2.77 peak 1780 weight 1.00000E+00 volume 3.77499E+05 ppm1 1.120 ppm2 1.516
ASSI { 520} (resid 79 and name HG11) (resid 64 and name HE#) 3.244 0.813 3.724 peak 520 weight 1.00000E+00 volume 1.31625E+04 ppm1 0.265 ppm2 6.796
ASSI { 521} (resid 79 and name HG11) (resid 64 and name HD#) 3.404 0.861 3.74 peak 521 weight 1.00000E+00 volume 6.92449E+03 ppm1 0.272 ppm2 7.043
ASSI { 522} (resid 79 and name HG12) (resid 64 and name HE#) 3.110 0.773 3.711 peak 522 weight 1.00000E+00 volume 1.37837E+04 ppm1 1.551 ppm2 6.787
ASSI { 523} (resid 79 and name HG12) (resid 64 and name HD#) 3.365 0.849 3.736 peak 523 weight 1.00000E+00 volume 1.04111E+04 ppm1 1.555 ppm2 7.072
ASSI { 596} (resid 79 and name HG12) (resid 75 and name HG2#) 2.683 0.645 2.768 peak 596 weight 1.00000E+00 volume 6.10792E+04 ppm1 0.264 ppm2 1.569
ASSI { 612} (resid 79 and name HD1#) (resid 75 and name HG2#) 2.043 0.163 3.204 peak 612 weight 1.00000E+00 volume 2.00779E+06 ppm1 0.264 ppm2 0.422
ASSI { 508} (resid 79 and name HB) (resid 76 and name HB2) 2.509 0.593 1.251 peak 508 weight 1.00000E+00 volume 5.85852E+05 ppm1 1.429 ppm2 3.545
OR { 508} (resid 79 and name HB) (resid 76 and name HB1)
ASSI { 1678} (resid 79 and name HG2#) (resid 76 and name HB1) 2.749 0.665 3.775 peak 1678 weight 1.00000E+00 volume 3.38855E+05 ppm1 0.533 ppm2 3.526
ASSI { 501} (resid 79 and name HG12) (resid 79 and name HA) 2.710 0.653 1.271 peak 501 weight 1.00000E+00 volume 3.68534E+05 ppm1 2.995 ppm2 1.580
ASSI { 503} (resid 79 and name HA) (resid 79 and name HB) 2.989 0.737 0.299 peak 503 weight 1.00000E+00 volume 2.04989E+05 ppm1 2.995 ppm2 1.424
ASSI { 505} (resid 79 and name HG2#) (resid 79 and name HA) 2.518 0.595 1.752 peak 505 weight 1.00000E+00 volume 5.50241E+04 ppm1 2.994 ppm2 0.559
ASSI { 506} (resid 79 and name HG11) (resid 79 and name HA) 2.597 0.619 1.26 peak 506 weight 1.00000E+00 volume 4.80916E+04 ppm1 2.994 ppm2 0.293
ASSI { 509} (resid 79 and name HG2#) (resid 79 and name HB) 2.233 0.353 1.723 peak 509 weight 1.00000E+00 volume 1.17908E+06 ppm1 1.433 ppm2 0.564
ASSI { 510} (resid 79 and name HB) (resid 79 and name HD1#) 2.400 0.52 1.74 peak 510 weight 1.00000E+00 volume 7.64589E+05 ppm1 1.431 ppm2 0.434
ASSI { 511} (resid 79 and name HG11) (resid 79 and name HB) 2.501 0.59 1.25 peak 511 weight 1.00000E+00 volume 2.31313E+04 ppm1 1.431 ppm2 0.276
ASSI { 512} (resid 79 and name HG12) (resid 79 and name HA) 2.625 0.627 1.262 peak 512 weight 1.00000E+00 volume 4.69201E+04 ppm1 1.556 ppm2 2.996
ASSI { 513} (resid 79 and name HG11) (resid 79 and name HA) 2.679 0.644 1.268 peak 513 weight 1.00000E+00 volume 3.94975E+05 ppm1 0.264 ppm2 2.986
ASSI { 514} (resid 79 and name HG12) (resid 79 and name HG11) 2.112 0.232 2.211 peak 514 weight 1.00000E+00 volume 1.64575E+06 ppm1 0.271 ppm2 1.548
ASSI { 517} (resid 79 and name HG12) (resid 79 and name HG2#) 2.648 0.634 2.765 peak 517 weight 1.00000E+00 volume 4.23726E+05 ppm1 1.559 ppm2 0.538
ASSI { 518} (resid 79 and name HG12) (resid 79 and name HD1#) 2.210 0.33 2.721 peak 518 weight 1.00000E+00 volume 1.25316E+06 ppm1 1.559 ppm2 0.411
ASSI { 519} (resid 79 and name HG12) (resid 79 and name HG11) 2.053 0.173 2.205 peak 519 weight 1.00000E+00 volume 1.68108E+05 ppm1 1.559 ppm2 0.270
ASSI { 524} (resid 79 and name HG11) (resid 79 and name HD1#) 2.212 0.332 2.721 peak 524 weight 1.00000E+00 volume 1.24792E+06 ppm1 0.265 ppm2 0.397
ASSI { 525} (resid 79 and name HG11) (resid 79 and name HG2#) 2.627 0.628 2.763 peak 525 weight 1.00000E+00 volume 4.44117E+05 ppm1 0.271 ppm2 0.534
ASSI { 526} (resid 79 and name HG11) (resid 79 and name HD1#) 2.632 0.63 2.763 peak 526 weight 1.00000E+00 volume 4.39553E+05 ppm1 0.401 ppm2 0.263
ASSI { 530} (resid 79 and name HB) (resid 79 and name HD1#) 2.114 0.234 1.711 peak 530 weight 1.00000E+00 volume 2.06284E+05 ppm1 0.400 ppm2 1.421
ASSI { 532} (resid 79 and name HA) (resid 79 and name HD1#) 2.503 0.591 1.75 peak 532 weight 1.00000E+00 volume 7.33040E+04 ppm1 0.400 ppm2 3.007
ASSI { 1667} (resid 79 and name HG2#) (resid 79 and name HD1#) 2.231 0.351 3.223 peak 1667 weight 1.00000E+00 volume 1.78382E+05 ppm1 0.532 ppm2 0.359
ASSI { 1672} (resid 79 and name HG2#) (resid 79 and name HB) 1.865 0.00 1.686 peak 1672 weight 1.00000E+00 volume 3.90693E+05 ppm1 0.530 ppm2 1.427
ASSI { 1675} (resid 79 and name HG2#) (resid 79 and name HA) 2.210 0.33 1.721 peak 1675 weight 1.00000E+00 volume 1.25321E+06 ppm1 0.533 ppm2 2.990
ASSI { 480} (resid 79 and name HA) (resid 82 and name HD1#) 3.096 0.769 2.71 peak 480 weight 1.00000E+00 volume 1.65907E+05 ppm1 0.878 ppm2 3.001
ASSI { 504} (resid 79 and name HA) (resid 82 and name HD1#) 3.011 0.743 2.701 peak 504 weight 1.00000E+00 volume 1.96224E+05 ppm1 2.994 ppm2 0.825
ASSI { 1669} (resid 79 and name HG2#) (resid 84 and name HD1#) 2.057 0.177 3.206 peak 1669 weight 1.00000E+00 volume 2.85220E+05 ppm1 0.531 ppm2 0.834
ASSI { 102} (resid 80 and name HA) (resid 79 and name HG2#) 2.782 0.675 1.778 peak 102 weight 1.00000E+00 volume 3.14942E+05 ppm1 4.641 ppm2 0.550
ASSI { 1676} (resid 80 and name HA) (resid 79 and name HG2#) 2.827 0.688 1.783 peak 1676 weight 1.00000E+00 volume 2.86155E+05 ppm1 0.533 ppm2 4.639
ASSI { 98} (resid 80 and name HA) (resid 80 and name HB1) 2.255 0.375 1.225 peak 98 weight 1.00000E+00 volume 9.05303E+04 ppm1 3.060 ppm2 4.639
ASSI { 99} (resid 80 and name HA) (resid 80 and name HB2) 2.432 0.552 1.243 peak 99 weight 1.00000E+00 volume 7.06454E+05 ppm1 2.824 ppm2 4.647
ASSI { 100} (resid 80 and name HA) (resid 80 and name HB2) 2.158 0.278 1.216 peak 100 weight 1.00000E+00 volume 1.44654E+06 ppm1 4.638 ppm2 2.832
ASSI { 101} (resid 80 and name HA) (resid 80 and name HB1) 2.321 0.441 1.232 peak 101 weight 1.00000E+00 volume 9.34968E+05 ppm1 4.642 ppm2 3.033
!resid 80 and name HA, added OR statement; removed OR statement and inc bound 1A
ASSI { 473} (resid 64 and name HA) (resid 82 and name HG) 2.919 0.716 2.292 peak 473 weight 1.00000E+00 volume 2.36226E+05 ppm1 0.645 ppm2 4.718
!OR { 473} (resid 82 and name HG) (resid 61 and name HA)
!ASSI { 1662} (resid 81 and name HA) (resid 36 and name HD1#) 2.473 0.742 2.647 peak 1662 weight 1.00000E+00 volume 5.99247E+04 ppm1 4.180 ppm2 0.897
ASSI { 1680} (resid 81 and name HB1) (resid 78 and name HA) 2.202 0.202 2.22 peak 1680 weight 1.00000E+00 volume 7.73064E+04 ppm1 4.176 ppm2 1.934
ASSI { 1520} (resid 81 and name HG2) (resid 79 and name HA) 2.966 0.73 1.297 peak 1520 weight 1.00000E+00 volume 1.38132E+04 ppm1 1.538 ppm2 3.010
ASSI { 1521} (resid 81 and name HG2) (resid 79 and name HA) 3.067 0.76 1.307 peak 1521 weight 1.00000E+00 volume 1.33070E+04 ppm1 1.471 ppm2 3.016
ASSI { 486} (resid 81 and name HB2) (resid 81 and name HA) 2.180 0.3 1.218 peak 486 weight 1.00000E+00 volume 1.36290E+06 ppm1 1.881 ppm2 4.194
ASSI { 487} (resid 81 and name HB1) (resid 81 and name HA) 2.322 0.442 1.232 peak 487 weight 1.00000E+00 volume 9.33465E+05 ppm1 1.926 ppm2 4.203
ASSI { 491} (resid 81 and name HB1) (resid 81 and name HG2) 2.566 0.61 2.257 peak 491 weight 1.00000E+00 volume 4.89107E+04 ppm1 1.473 ppm2 1.898
ASSI { 493} (resid 81 and name HA) (resid 81 and name HG2) 2.893 0.708 1.289 peak 493 weight 1.00000E+00 volume 2.49404E+05 ppm1 1.471 ppm2 4.230
ASSI { 494} (resid 81 and name HA) (resid 81 and name HG2) 2.756 0.667 1.276 peak 494 weight 1.00000E+00 volume 3.33422E+05 ppm1 1.544 ppm2 4.202
ASSI { 496} (resid 81 and name HB2) (resid 81 and name HD2) 1.800 0.00 2.172 peak 496 weight 1.00000E+00 volume -6.27203E+06 ppm1 1.691 ppm2 1.892
ASSI { 497} (resid 81 and name HB1) (resid 81 and name HD2) 2.325 0.445 2.233 peak 497 weight 1.00000E+00 volume 3.53812E+04 ppm1 1.689 ppm2 2.008
ASSI { 498} (resid 81 and name HA) (resid 81 and name HD2) 2.717 0.655 1.272 peak 498 weight 1.00000E+00 volume 3.05276E+04 ppm1 1.684 ppm2 4.181
ASSI { 1658} (resid 81 and name HA) (resid 81 and name HD2) 2.424 0.544 1.242 peak 1658 weight 1.00000E+00 volume 6.44684E+04 ppm1 4.181 ppm2 1.707
ASSI { 1659} (resid 81 and name HA) (resid 81 and name HG2) 2.342 0.462 1.234 peak 1659 weight 1.00000E+00 volume 8.85961E+05 ppm1 4.180 ppm2 1.576
ASSI { 1660} (resid 81 and name HB1) (resid 81 and name HA) 1.935 0.055 1.193 peak 1660 weight 1.00000E+00 volume 2.78746E+06 ppm1 4.181 ppm2 1.909
ASSI { 471} (resid 82 and name HG) (resid 64 and name HB2) 2.428 0.548 1.243 peak 471 weight 1.00000E+00 volume 7.12503E+05 ppm1 0.640 ppm2 3.427
ASSI { 474} (resid 82 and name HG) (resid 64 and name HE#) 3.129 0.779 2.713 peak 474 weight 1.00000E+00 volume 1.55649E+05 ppm1 0.642 ppm2 6.823
ASSI { 476} (resid 82 and name HG) (resid 64 and name HD#) 2.500 0.59 2.65 peak 476 weight 1.00000E+00 volume 5.98659E+05 ppm1 0.641 ppm2 7.055
ASSI { 477} (resid 82 and name HD1#) (resid 64 and name HD#) 2.941 0.722 5.094 peak 477 weight 1.00000E+00 volume 2.25861E+05 ppm1 0.877 ppm2 7.060
ASSI { 469} (resid 82 and name HG) (resid 78 and name HB1) 2.500 0.59 1.25 peak 469 weight 1.00000E+00 volume 5.98492E+05 ppm1 0.644 ppm2 2.249
ASSI { 457} (resid 82 and name HB1) (resid 79 and name HA) 3.179 0.794 1.318 peak 457 weight 1.00000E+00 volume 1.41526E+05 ppm1 1.775 ppm2 3.005
ASSI { 458} (resid 82 and name HB2) (resid 79 and name HA) 3.062 0.758 1.306 peak 458 weight 1.00000E+00 volume 1.77445E+05 ppm1 1.391 ppm2 2.987
ASSI { 470} (resid 82 and name HG) (resid 79 and name HA) 2.438 0.558 2.244 peak 470 weight 1.00000E+00 volume 6.95189E+05 ppm1 0.641 ppm2 2.999
ASSI { 500} (resid 82 and name HB1) (resid 79 and name HA) 2.960 0.728 1.296 peak 500 weight 1.00000E+00 volume 2.17113E+05 ppm1 2.995 ppm2 1.781
ASSI { 451} (resid 82 and name HA) (resid 82 and name HG) 2.943 0.723 0.294 peak 451 weight 1.00000E+00 volume 2.78783E+04 ppm1 4.075 ppm2 0.669
ASSI { 452} (resid 82 and name HA) (resid 82 and name HD1#) 2.012 0.132 3.501 peak 452 weight 1.00000E+00 volume 2.20124E+06 ppm1 4.078 ppm2 0.885
ASSI { 453} (resid 82 and name HB2) (resid 82 and name HA) 2.257 0.377 1.226 peak 453 weight 1.00000E+00 volume 1.36825E+05 ppm1 4.076 ppm2 1.401
ASSI { 454} (resid 82 and name HB1) (resid 82 and name HA) 2.166 0.286 1.217 peak 454 weight 1.00000E+00 volume 1.64892E+05 ppm1 4.078 ppm2 1.758
ASSI { 455} (resid 82 and name HB2) (resid 82 and name HA) 2.580 0.614 1.258 peak 455 weight 1.00000E+00 volume 2.75076E+04 ppm1 1.390 ppm2 4.084
ASSI { 456} (resid 82 and name HB1) (resid 82 and name HA) 2.994 0.738 1.299 peak 456 weight 1.00000E+00 volume 2.03000E+05 ppm1 1.779 ppm2 4.102
ASSI { 459} (resid 82 and name HB2) (resid 82 and name HB1) 1.925 0.045 2.193 peak 459 weight 1.00000E+00 volume 2.86815E+06 ppm1 1.391 ppm2 1.760
ASSI { 460} (resid 82 and name HB2) (resid 82 and name HB1) 2.209 0.329 2.221 peak 460 weight 1.00000E+00 volume 1.25711E+06 ppm1 1.783 ppm2 1.408
ASSI { 461} (resid 82 and name HB2) (resid 82 and name HD1#) 2.392 0.512 4.539 peak 461 weight 1.00000E+00 volume 7.79719E+05 ppm1 1.390 ppm2 0.895
ASSI { 462} (resid 82 and name HB2) (resid 82 and name HG) 2.511 0.593 1.251 peak 462 weight 1.00000E+00 volume 5.83002E+05 ppm1 1.390 ppm2 0.660
ASSI { 463} (resid 82 and name HB1) (resid 82 and name HG) 2.854 0.696 1.285 peak 463 weight 1.00000E+00 volume 2.70310E+05 ppm1 1.778 ppm2 0.655
ASSI { 464} (resid 82 and name HB1) (resid 82 and name HD1#) 2.806 0.682 4.581 peak 464 weight 1.00000E+00 volume 2.99104E+05 ppm1 1.784 ppm2 0.881
ASSI { 466} (resid 82 and name HG) (resid 82 and name HD1#) 1.925 0.045 3.492 peak 466 weight 1.00000E+00 volume 2.05007E+05 ppm1 0.644 ppm2 0.902
ASSI { 467} (resid 82 and name HB2) (resid 82 and name HG) 2.276 0.396 1.228 peak 467 weight 1.00000E+00 volume 1.45725E+05 ppm1 0.644 ppm2 1.411
ASSI { 468} (resid 82 and name HB1) (resid 82 and name HG) 1.815 0.00 1.181 peak 468 weight 1.00000E+00 volume 4.09263E+06 ppm1 0.644 ppm2 1.769
ASSI { 472} (resid 82 and name HA) (resid 82 and name HG) 2.739 0.662 1.274 peak 472 weight 1.00000E+00 volume 3.45703E+05 ppm1 0.644 ppm2 4.118
ASSI { 478} (resid 82 and name HA) (resid 82 and name HD1#) 1.876 0.00 3.488 peak 478 weight 1.00000E+00 volume 4.04103E+05 ppm1 0.880 ppm2 4.099
ASSI { 482} (resid 82 and name HB1) (resid 82 and name HD1#) 1.832 0.00 4.483 peak 482 weight 1.00000E+00 volume 3.86516E+06 ppm1 0.879 ppm2 1.772
ASSI { 483} (resid 82 and name HB2) (resid 82 and name HD1#) 2.337 0.457 4.534 peak 483 weight 1.00000E+00 volume 8.96990E+05 ppm1 0.880 ppm2 1.417
ASSI { 484} (resid 82 and name HG) (resid 82 and name HD1#) 2.071 0.191 3.507 peak 484 weight 1.00000E+00 volume 1.85304E+06 ppm1 0.881 ppm2 0.644
ASSI { 96} (resid 83 and name HB2) (resid 36 and name HD2#) 3.201 0.8 3.72 peak 96 weight 1.00000E+00 volume 1.45918E+04 ppm1 3.063 ppm2 1.158
ASSI { 97} (resid 83 and name HB1) (resid 36 and name HD2#) 3.096 0.769 3.71 peak 97 weight 1.00000E+00 volume 1.56180E+04 ppm1 3.187 ppm2 1.165
ASSI { 88} (resid 83 and name HA) (resid 83 and name HB2) 2.268 0.388 1.227 peak 88 weight 1.00000E+00 volume 1.07488E+06 ppm1 4.436 ppm2 3.076
ASSI { 89} (resid 83 and name HA) (resid 83 and name HB1) 2.123 0.243 1.212 peak 89 weight 1.00000E+00 volume 8.91450E+04 ppm1 4.435 ppm2 3.191
ASSI { 90} (resid 83 and name HA) (resid 83 and name HB2) 2.226 0.346 1.223 peak 90 weight 1.00000E+00 volume 1.17041E+05 ppm1 3.059 ppm2 4.428
ASSI { 91} (resid 83 and name HA) (resid 83 and name HB1) 2.207 0.327 1.221 peak 91 weight 1.00000E+00 volume 1.20465E+05 ppm1 3.186 ppm2 4.428
ASSI { 92} (resid 83 and name HB2) (resid 83 and name HB1) 1.800 0.00 2.172 peak 92 weight 1.00000E+00 volume 6.85729E+06 ppm1 3.187 ppm2 3.071
ASSI { 93} (resid 83 and name HB2) (resid 83 and name HB1) 1.800 0.00 2.175 peak 93 weight 1.00000E+00 volume 5.01318E+06 ppm1 3.065 ppm2 3.214
!increased bound 1A
ASSI { 440} (resid 84 and name HA) (resid 36 and name HG) 2.324 0.444 1.232 peak 440 weight 1.00000E+00 volume 1.03029E+05 ppm1 3.755 ppm2 0.824
ASSI { 442} (resid 84 and name HB) (resid 36 and name HG) 2.108 0.228 2.211 peak 442 weight 1.00000E+00 volume 9.67899E+04 ppm1 1.784 ppm2 0.802
ASSI { 1591} (resid 84 and name HG12) (resid 36 and name HD1#) 2.910 0.713 3.691 peak 1591 weight 1.00000E+00 volume 2.40752E+05 ppm1 0.936 ppm2 1.603
!ASSI { 847} (resid 84 and name HG12) (resid 58 and name HG2#) 2.875 0.862 2.287 peak 847 weight 1.00000E+00 volume 2.58894E+05 ppm1 0.948 ppm2 1.585
OR { 847} (resid 89 and name HG11) (resid 58 and name HG2#)
ASSI { 1673} (resid 84 and name HG12) (resid 79 and name HG2#) 2.397 0.517 2.74 peak 1673 weight 1.00000E+00 volume 7.14789E+04 ppm1 0.532 ppm2 1.592
ASSI { 437} (resid 84 and name HA) (resid 84 and name HB) 2.646 0.634 0.265 peak 437 weight 1.00000E+00 volume 4.25814E+05 ppm1 3.753 ppm2 1.807
ASSI { 438} (resid 84 and name HA) (resid 84 and name HG12) 2.632 0.63 1.263 peak 438 weight 1.00000E+00 volume 4.39084E+05 ppm1 3.755 ppm2 1.635
ASSI { 439} (resid 84 and name HA) (resid 84 and name HG11) 2.469 0.581 1.247 peak 439 weight 1.00000E+00 volume 6.74091E+04 ppm1 3.756 ppm2 0.992
ASSI { 441} (resid 84 and name HA) (resid 84 and name HB) 3.023 0.747 0.302 peak 441 weight 1.00000E+00 volume 1.23902E+04 ppm1 1.790 ppm2 3.740
ASSI { 443} (resid 84 and name HA) (resid 84 and name HG11) 2.545 0.603 1.254 peak 443 weight 1.00000E+00 volume 3.49370E+04 ppm1 1.002 ppm2 3.774
ASSI { 444} (resid 84 and name HA) (resid 84 and name HG12) 2.699 0.65 1.27 peak 444 weight 1.00000E+00 volume 2.91478E+04 ppm1 1.618 ppm2 3.719
ASSI { 445} (resid 84 and name HG12) (resid 84 and name HG11) 1.942 0.062 2.194 peak 445 weight 1.00000E+00 volume 1.06723E+05 ppm1 0.991 ppm2 1.602
ASSI { 446} (resid 84 and name HG12) (resid 84 and name HG11) 2.057 0.177 2.206 peak 446 weight 1.00000E+00 volume 1.43886E+05 ppm1 1.614 ppm2 0.983
ASSI { 447} (resid 84 and name HB) (resid 84 and name HG2#) 2.101 0.221 1.71 peak 447 weight 1.00000E+00 volume 1.57222E+05 ppm1 0.804 ppm2 1.830
ASSI { 448} (resid 84 and name HG12) (resid 84 and name HG2#) 2.597 0.619 2.76 peak 448 weight 1.00000E+00 volume 3.90702E+04 ppm1 0.807 ppm2 1.637
ASSI { 449} (resid 84 and name HG11) (resid 84 and name HG2#) 3.035 0.751 2.804 peak 449 weight 1.00000E+00 volume 1.86890E+05 ppm1 0.803 ppm2 1.026
ASSI { 450} (resid 84 and name HA) (resid 84 and name HG2#) 2.428 0.548 1.743 peak 450 weight 1.00000E+00 volume 7.12476E+05 ppm1 0.807 ppm2 3.764
ASSI { 1639} (resid 84 and name HB) (resid 84 and name HG12) 2.836 0.691 1.284 peak 1639 weight 1.00000E+00 volume 2.19581E+04 ppm1 1.787 ppm2 1.633
ASSI { 1646} (resid 84 and name HB) (resid 84 and name HD1#) 2.047 0.167 1.705 peak 1646 weight 1.00000E+00 volume 1.98488E+06 ppm1 0.784 ppm2 1.826
ASSI { 1648} (resid 84 and name HA) (resid 84 and name HD1#) 2.803 0.681 1.78 peak 1648 weight 1.00000E+00 volume 4.16737E+04 ppm1 0.786 ppm2 3.758
ASSI { 1649} (resid 84 and name HG12) (resid 84 and name HD1#) 2.074 0.194 2.707 peak 1649 weight 1.00000E+00 volume 1.72764E+05 ppm1 0.786 ppm2 1.639
ASSI { 1650} (resid 84 and name HG11) (resid 84 and name HD1#) 1.953 0.073 2.695 peak 1650 weight 1.00000E+00 volume 2.54491E+05 ppm1 0.786 ppm2 0.992
ASSI { 187} (resid 85 and name HB2) (resid 34 and name HA) 2.649 0.635 2.265 peak 187 weight 1.00000E+00 volume 4.64061E+04 ppm1 4.601 ppm2 1.764
!OR { 187} (resid 84 and name HB) (resid 34 and name HA)
ASSI { 421} (resid 85 and name HA) (resid 84 and name HG2#) 2.580 0.614 1.758 peak 421 weight 1.00000E+00 volume 4.95691E+05 ppm1 5.299 ppm2 0.734
ASSI { 414} (resid 85 and name HA) (resid 85 and name HB2) 2.616 0.625 1.262 peak 414 weight 1.00000E+00 volume 4.55920E+05 ppm1 1.767 ppm2 5.303
ASSI { 415} (resid 85 and name HA) (resid 85 and name HB1) 2.883 0.705 1.288 peak 415 weight 1.00000E+00 volume 2.54388E+05 ppm1 1.653 ppm2 5.309
ASSI { 417} (resid 85 and name HA) (resid 85 and name HB2) 2.361 0.481 1.236 peak 417 weight 1.00000E+00 volume 4.00150E+04 ppm1 5.299 ppm2 1.778
ASSI { 418} (resid 85 and name HA) (resid 85 and name HB1) 2.545 0.604 1.255 peak 418 weight 1.00000E+00 volume 2.17358E+04 ppm1 5.298 ppm2 1.670
ASSI { 419} (resid 85 and name HA) (resid 85 and name HG2) 2.950 0.725 1.295 peak 419 weight 1.00000E+00 volume 7.38318E+03 ppm1 5.302 ppm2 1.395
ASSI { 420} (resid 85 and name HA) (resid 85 and name HG1) 2.589 0.617 1.259 peak 420 weight 1.00000E+00 volume 1.65723E+04 ppm1 5.299 ppm2 1.305
ASSI { 423} (resid 85 and name HB2) (resid 85 and name HG1) 2.825 0.688 2.283 peak 423 weight 1.00000E+00 volume 2.87354E+05 ppm1 1.767 ppm2 1.428
ASSI { 426} (resid 85 and name HB1) (resid 85 and name HG1) 2.977 0.733 2.298 peak 426 weight 1.00000E+00 volume 2.10105E+05 ppm1 1.653 ppm2 1.424
ASSI { 428} (resid 85 and name HB1) (resid 85 and name HE2) 3.605 0.922 2.361 peak 428 weight 1.00000E+00 volume 9.72423E+03 ppm1 1.657 ppm2 2.986
ASSI { 429} (resid 85 and name HB2) (resid 85 and name HE2) 3.360 0.848 2.336 peak 429 weight 1.00000E+00 volume 7.77779E+03 ppm1 1.769 ppm2 2.986
ASSI { 430} (resid 85 and name HA) (resid 85 and name HE2) 3.426 0.868 1.343 peak 430 weight 1.00000E+00 volume 3.03311E+03 ppm1 5.293 ppm2 2.993
ASSI { 431} (resid 85 and name HG1) (resid 85 and name HE2) 2.878 0.704 2.288 peak 431 weight 1.00000E+00 volume 1.74120E+04 ppm1 1.416 ppm2 2.989
ASSI { 432} (resid 85 and name HA) (resid 85 and name HG1) 3.073 0.762 1.307 peak 432 weight 1.00000E+00 volume 1.16435E+04 ppm1 1.414 ppm2 5.301
ASSI { 435} (resid 85 and name HA) (resid 85 and name HE2) 3.209 0.803 1.321 peak 435 weight 1.00000E+00 volume 1.54607E+04 ppm1 2.977 ppm2 5.357
ASSI { 852} (resid 86 and name HA2) (resid 58 and name HG2#) 3.023 0.747 1.302 peak 852 weight 1.00000E+00 volume 2.81359E+04 ppm1 0.948 ppm2 4.295
ASSI { 858} (resid 86 and name HA2) (resid 58 and name HG1#) 2.810 0.683 1.281 peak 858 weight 1.00000E+00 volume 2.96582E+05 ppm1 0.973 ppm2 4.289
ASSI { 6} (resid 86 and name HA2) (resid 86 and name HA1) 2.263 0.383 0.226 peak 6 weight 1.00000E+00 volume 1.08757E+06 ppm1 3.641 ppm2 4.317
ASSI { 7} (resid 86 and name HA2) (resid 86 and name HA1) 2.246 0.366 0.225 peak 7 weight 1.00000E+00 volume 1.13784E+06 ppm1 4.330 ppm2 3.637
ASSI { 8} (resid 86 and name HA1) (resid 87 and name HA) 2.592 0.618 0.259 peak 8 weight 1.00000E+00 volume 4.82919E+04 ppm1 3.640 ppm2 4.705
ASSI { 9} (resid 86 and name HA2) (resid 87 and name HA) 2.782 0.675 0.278 peak 9 weight 1.00000E+00 volume 2.89713E+04 ppm1 4.327 ppm2 4.692
ASSI { 12} (resid 86 and name HA1) (resid 87 and name HA) 2.295 0.415 0.230 peak 12 weight 1.00000E+00 volume 1.05193E+05 ppm1 4.689 ppm2 3.635
ASSI { 1625} (resid 86 and name HA2) (resid 87 and name HA) 2.577 0.613 0.258 peak 1625 weight 1.00000E+00 volume 4.25784E+04 ppm1 4.687 ppm2 4.357
ASSI { 363} (resid 86 and name HA2) (resid 89 and name HD1#) 2.803 0.681 1.78 peak 363 weight 1.00000E+00 volume 3.01104E+05 ppm1 0.721 ppm2 4.288
ASSI { 1619} (resid 86 and name HA2) (resid 89 and name HG11) 3.096 0.769 1.31 peak 1619 weight 1.00000E+00 volume 1.04014E+04 ppm1 1.535 ppm2 4.261
ASSI { 849} (resid 87 and name HB2) (resid 58 and name HG2#) 3.336 0.841 2.334 peak 849 weight 1.00000E+00 volume 1.06079E+05 ppm1 0.947 ppm2 1.823
ASSI { 33} (resid 87 and name HB1) (resid 86 and name HA2) 2.827 0.688 1.283 peak 33 weight 1.00000E+00 volume 2.85998E+05 ppm1 4.328 ppm2 1.695
!resid 87 and name HG2
ASSI { 34} (resid 89 and name HG11) (resid 86 and name HA2) 3.028 0.748 1.303 peak 34 weight 1.00000E+00 volume 1.89665E+05 ppm1 4.329 ppm2 0.833
ASSI { 38} (resid 87 and name HB1) (resid 86 and name HA1) 2.843 0.693 1.284 peak 38 weight 1.00000E+00 volume 2.76806E+05 ppm1 3.639 ppm2 1.698
!resid 87 and name HG2
ASSI { 39} (resid 89 and name HG11) (resid 86 and name HA1) 3.137 0.781 1.314 peak 39 weight 1.00000E+00 volume 1.53185E+05 ppm1 3.639 ppm2 0.845
ASSI { 13} (resid 87 and name HB1) (resid 87 and name HA) 2.532 0.6 1.253 peak 13 weight 1.00000E+00 volume 5.54164E+05 ppm1 4.687 ppm2 1.712
ASSI { 14} (resid 87 and name HB2) (resid 87 and name HA) 2.454 0.574 1.245 peak 14 weight 1.00000E+00 volume 6.69048E+05 ppm1 4.687 ppm2 1.832
ASSI { 36} (resid 87 and name HG2) (resid 87 and name HA) 3.581 0.914 1.358 peak 36 weight 1.00000E+00 volume 6.93063E+04 ppm1 4.689 ppm2 0.835
ASSI { 396} (resid 87 and name HB1) (resid 87 and name HA) 2.875 0.703 1.288 peak 396 weight 1.00000E+00 volume 2.78821E+04 ppm1 1.727 ppm2 4.699
ASSI { 397} (resid 87 and name HB2) (resid 87 and name HA) 2.914 0.714 1.291 peak 397 weight 1.00000E+00 volume 2.92173E+04 ppm1 1.846 ppm2 4.709
ASSI { 398} (resid 87 and name HB2) (resid 87 and name HG2) 3.024 0.747 2.302 peak 398 weight 1.00000E+00 volume 1.51559E+04 ppm1 1.843 ppm2 0.843
ASSI { 404} (resid 87 and name HD2) (resid 87 and name HD1) 2.342 0.462 2.234 peak 404 weight 1.00000E+00 volume 8.85978E+05 ppm1 3.278 ppm2 3.445
ASSI { 405} (resid 87 and name HD2) (resid 87 and name HD1) 2.381 0.501 2.238 peak 405 weight 1.00000E+00 volume 3.94996E+04 ppm1 3.436 ppm2 3.289
ASSI { 408} (resid 87 and name HB2) (resid 87 and name HD2) 3.285 0.826 2.329 peak 408 weight 1.00000E+00 volume 1.16279E+05 ppm1 3.433 ppm2 1.853
ASSI { 409} (resid 87 and name HB2) (resid 87 and name HD1) 3.710 0.953 2.371 peak 409 weight 1.00000E+00 volume 5.60790E+04 ppm1 3.276 ppm2 1.853
ASSI { 410} (resid 87 and name HB1) (resid 87 and name HD1) 3.101 0.77 2.31 peak 410 weight 1.00000E+00 volume 2.43806E+03 ppm1 3.280 ppm2 1.640
ASSI { 411} (resid 87 and name HG2) (resid 87 and name HD1) 3.006 0.742 2.301 peak 411 weight 1.00000E+00 volume 6.03289E+03 ppm1 3.279 ppm2 0.848
ASSI { 412} (resid 87 and name HG2) (resid 87 and name HD2) 3.223 0.807 2.322 peak 412 weight 1.00000E+00 volume 3.95239E+03 ppm1 3.433 ppm2 0.856
ASSI { 413} (resid 87 and name HB1) (resid 87 and name HD2) 2.985 0.735 2.298 peak 413 weight 1.00000E+00 volume 2.06765E+05 ppm1 3.433 ppm2 1.636
ASSI { 1635} (resid 87 and name HB1) (resid 87 and name HG2) 1.987 0.107 2.199 peak 1635 weight 1.00000E+00 volume 2.37407E+06 ppm1 0.847 ppm2 1.706
ASSI { 857} (resid 88 and name HB2) (resid 58 and name HG1#) 3.138 0.781 2.314 peak 857 weight 1.00000E+00 volume 2.51577E+04 ppm1 0.973 ppm2 3.104
ASSI { 367} (resid 88 and name HA) (resid 88 and name HD#) 2.757 0.667 2.676 peak 367 weight 1.00000E+00 volume 3.32410E+05 ppm1 4.695 ppm2 7.134
ASSI { 368} (resid 88 and name HA) (resid 88 and name HB1) 2.684 0.645 1.268 peak 368 weight 1.00000E+00 volume 3.91124E+05 ppm1 4.700 ppm2 3.370
ASSI { 369} (resid 88 and name HA) (resid 88 and name HB2) 2.937 0.721 1.294 peak 369 weight 1.00000E+00 volume 2.27693E+05 ppm1 4.693 ppm2 3.172
ASSI { 386} (resid 88 and name HA) (resid 88 and name HB1) 2.839 0.692 1.284 peak 386 weight 1.00000E+00 volume 2.79183E+05 ppm1 3.366 ppm2 4.694
ASSI { 391} (resid 88 and name HA) (resid 88 and name HB2) 3.383 0.855 1.338 peak 391 weight 1.00000E+00 volume 9.75090E+04 ppm1 3.168 ppm2 4.690
ASSI { 392} (resid 88 and name HB2) (resid 88 and name HB1) 2.244 0.264 2.224 peak 392 weight 1.00000E+00 volume 1.14426E+06 ppm1 3.365 ppm2 3.167
ASSI { 393} (resid 88 and name HB2) (resid 88 and name HB1) 2.410 0.43 2.241 peak 393 weight 1.00000E+00 volume 7.45178E+05 ppm1 3.165 ppm2 3.370
ASSI { 394} (resid 88 and name HB1) (resid 88 and name HD#) 2.986 0.736 3.699 peak 394 weight 1.00000E+00 volume 2.06117E+05 ppm1 3.365 ppm2 7.140
ASSI { 395} (resid 88 and name HB2) (resid 88 and name HD#) 2.979 0.734 3.698 peak 395 weight 1.00000E+00 volume 1.18327E+04 ppm1 3.163 ppm2 7.140
ASSI { 340} (resid 89 and name HA) (resid 58 and name HG1#) 3.466 0.88 1.347 peak 340 weight 1.00000E+00 volume 3.51657E+03 ppm1 5.100 ppm2 1.029
ASSI { 345} (resid 89 and name HA) (resid 58 and name HA) 2.883 0.705 0.288 peak 345 weight 1.00000E+00 volume 1.16627E+04 ppm1 5.102 ppm2 4.766
ASSI { 854} (resid 89 and name HA) (resid 58 and name HG2#) 2.798 0.679 1.28 peak 854 weight 1.00000E+00 volume 3.94248E+04 ppm1 0.946 ppm2 5.039
ASSI { 1730} (resid 89 and name HA) (resid 58 and name HA) 2.634 0.63 0.263 peak 1730 weight 1.00000E+00 volume 4.37636E+05 ppm1 4.743 ppm2 5.056
ASSI { 362} (resid 89 and name HD1#) (resid 87 and name HD2) 2.584 0.615 2.758 peak 362 weight 1.00000E+00 volume 6.41736E+04 ppm1 0.721 ppm2 3.465
ASSI { 339} (resid 89 and name HA) (resid 89 and name HG12) 2.450 0.57 1.245 peak 339 weight 1.00000E+00 volume 3.02820E+04 ppm1 5.100 ppm2 0.828
ASSI { 341} (resid 89 and name HA) (resid 89 and name HB) 2.819 0.686 0.282 peak 341 weight 1.00000E+00 volume 1.04438E+04 ppm1 5.100 ppm2 1.703
ASSI { 342} (resid 89 and name HB) (resid 89 and name HG12) 2.344 0.464 1.234 peak 342 weight 1.00000E+00 volume 8.81543E+05 ppm1 1.736 ppm2 0.832
ASSI { 343} (resid 89 and name HB) (resid 89 and name HD1#) 2.607 0.622 1.761 peak 343 weight 1.00000E+00 volume 4.65794E+05 ppm1 1.735 ppm2 0.725
ASSI { 347} (resid 89 and name HA) (resid 89 and name HB) 3.075 0.763 0.308 peak 347 weight 1.00000E+00 volume 1.64899E+04 ppm1 1.737 ppm2 5.103
ASSI { 348} (resid 89 and name HA) (resid 89 and name HD1#) 3.299 0.83 1.83 peak 348 weight 1.00000E+00 volume 4.25979E+03 ppm1 5.098 ppm2 0.737
ASSI { 349} (resid 89 and name HB) (resid 89 and name HG11) 3.837 0.991 1.384 peak 349 weight 1.00000E+00 volume 4.72599E+04 ppm1 1.544 ppm2 1.754
ASSI { 351} (resid 89 and name HG11) (resid 89 and name HD1#) 2.347 0.467 2.735 peak 351 weight 1.00000E+00 volume 8.73239E+05 ppm1 1.541 ppm2 0.736
ASSI { 352} (resid 89 and name HG12) (resid 89 and name HG11) 2.044 0.164 2.204 peak 352 weight 1.00000E+00 volume 2.00204E+06 ppm1 1.545 ppm2 0.839
ASSI { 354} (resid 89 and name HA) (resid 89 and name HG2#) 2.410 0.53 1.741 peak 354 weight 1.00000E+00 volume 7.45876E+05 ppm1 0.833 ppm2 5.107
ASSI { 357} (resid 89 and name HB) (resid 89 and name HG2#) 2.037 0.157 1.704 peak 357 weight 1.00000E+00 volume 2.25433E+05 ppm1 0.830 ppm2 1.712
ASSI { 358} (resid 89 and name HG11) (resid 89 and name HD1#) 1.974 0.094 2.697 peak 358 weight 1.00000E+00 volume 2.83320E+05 ppm1 0.719 ppm2 1.537
ASSI { 359} (resid 89 and name HB) (resid 89 and name HD1#) 2.503 0.591 1.75 peak 359 weight 1.00000E+00 volume 8.09718E+04 ppm1 0.720 ppm2 1.723
ASSI { 365} (resid 89 and name HA) (resid 89 and name HD1#) 2.875 0.703 1.788 peak 365 weight 1.00000E+00 volume 2.58626E+05 ppm1 0.716 ppm2 5.051
ASSI { 1615} (resid 89 and name HG12) (resid 89 and name HG11) 2.112 0.232 2.211 peak 1615 weight 1.00000E+00 volume 1.54732E+05 ppm1 0.866 ppm2 1.547
ASSI { 1616} (resid 89 and name HG12) (resid 89 and name HD1#) 2.265 0.385 2.726 peak 1616 weight 1.00000E+00 volume 9.96221E+04 ppm1 0.863 ppm2 0.728
ASSI { 1617} (resid 89 and name HA) (resid 89 and name HG12) 3.033 0.75 1.303 peak 1617 weight 1.00000E+00 volume 1.79516E+04 ppm1 0.864 ppm2 5.069
ASSI { 1618} (resid 89 and name HA) (resid 89 and name HG11) 2.992 0.738 1.299 peak 1618 weight 1.00000E+00 volume 1.71546E+04 ppm1 1.538 ppm2 5.044
!ASSI { 353} (resid 89 and name HG11) (resid 90 and name HG2) 3.148 0.945 2.315 peak 353 weight 1.00000E+00 volume 1.50017E+05 ppm1 1.538 ppm2 2.189
ASSI { 356} (resid 89 and name HG2#) (resid 90 and name HA) 2.646 0.634 1.765 peak 356 weight 1.00000E+00 volume 4.26061E+05 ppm1 0.829 ppm2 4.802
ASSI { 324} (resid 90 and name HB1) (resid 57 and name HB1) 2.920 0.716 1.292 peak 324 weight 1.00000E+00 volume 1.48702E+04 ppm1 1.917 ppm2 3.212
ASSI { 325} (resid 90 and name HB2) (resid 57 and name HB1) 2.896 0.709 2.29 peak 325 weight 1.00000E+00 volume 1.68367E+04 ppm1 2.025 ppm2 3.212
ASSI { 1540} (resid 90 and name HB2) (resid 57 and name HB1) 2.907 0.712 2.291 peak 1540 weight 1.00000E+00 volume 2.42373E+05 ppm1 3.202 ppm2 2.047
ASSI { 1541} (resid 90 and name HB1) (resid 57 and name HB1) 2.798 0.679 1.28 peak 1541 weight 1.00000E+00 volume 3.04582E+05 ppm1 3.202 ppm2 1.938
ASSI { 326} (resid 90 and name HB2) (resid 90 and name HA) 2.783 0.675 1.278 peak 326 weight 1.00000E+00 volume 1.90480E+04 ppm1 2.025 ppm2 4.804
ASSI { 327} (resid 90 and name HB1) (resid 90 and name HA) 2.913 0.714 1.291 peak 327 weight 1.00000E+00 volume 1.78134E+04 ppm1 1.929 ppm2 4.804
ASSI { 328} (resid 90 and name HB2) (resid 90 and name HB1) 1.972 0.092 2.197 peak 328 weight 1.00000E+00 volume 2.48299E+06 ppm1 2.024 ppm2 1.910
ASSI { 329} (resid 90 and name HB2) (resid 90 and name HB1) 1.866 0.00 2.187 peak 329 weight 1.00000E+00 volume 1.75581E+05 ppm1 1.919 ppm2 2.051
ASSI { 330} (resid 90 and name HB2) (resid 90 and name HA) 2.535 0.6 1.253 peak 330 weight 1.00000E+00 volume 5.51177E+05 ppm1 4.797 ppm2 2.048
ASSI { 331} (resid 90 and name HB1) (resid 90 and name HA) 2.610 0.623 1.261 peak 331 weight 1.00000E+00 volume 4.62566E+05 ppm1 4.796 ppm2 1.929
ASSI { 332} (resid 90 and name HA) (resid 90 and name HG2) 3.069 0.761 1.307 peak 332 weight 1.00000E+00 volume 1.74999E+05 ppm1 4.797 ppm2 2.237
ASSI { 333} (resid 90 and name HB2) (resid 90 and name HG2) 2.114 0.234 2.211 peak 333 weight 1.00000E+00 volume 2.82247E+04 ppm1 2.026 ppm2 2.207
ASSI { 334} (resid 90 and name HB1) (resid 90 and name HG2) 2.272 0.392 2.227 peak 334 weight 1.00000E+00 volume 3.14072E+04 ppm1 1.911 ppm2 2.200
ASSI { 335} (resid 90 and name HB1) (resid 90 and name HG2) 2.603 0.621 2.26 peak 335 weight 1.00000E+00 volume 6.17763E+04 ppm1 2.234 ppm2 1.947
ASSI { 336} (resid 90 and name HB1) (resid 90 and name HG1) 2.280 0.4 2.228 peak 336 weight 1.00000E+00 volume 1.16186E+05 ppm1 2.110 ppm2 1.942
ASSI { 337} (resid 90 and name HA) (resid 90 and name HG1) 3.216 0.805 1.322 peak 337 weight 1.00000E+00 volume 2.21758E+04 ppm1 2.112 ppm2 4.823
ASSI { 338} (resid 90 and name HA) (resid 90 and name HG2) 3.243 0.813 1.324 peak 338 weight 1.00000E+00 volume 1.67011E+04 ppm1 2.234 ppm2 4.812
ASSI { 300} (resid 91 and name HA) (resid 56 and name HA) 2.380 0.5 0.238 peak 300 weight 1.00000E+00 volume 7.49986E+04 ppm1 5.591 ppm2 4.880
ASSI { 864} (resid 91 and name HA) (resid 56 and name HA) 2.780 0.674 0.278 peak 864 weight 1.00000E+00 volume 1.95215E+04 ppm1 4.875 ppm2 5.604
ASSI { 885} (resid 91 and name HG12) (resid 56 and name HG2#) 2.495 0.588 2.749 peak 885 weight 1.00000E+00 volume 6.06038E+05 ppm1 0.831 ppm2 1.692
ASSI { 301} (resid 91 and name HA) (resid 57 and name HD#) 3.037 0.751 2.704 peak 301 weight 1.00000E+00 volume 1.86102E+05 ppm1 5.592 ppm2 7.107
ASSI { 322} (resid 91 and name HG2#) (resid 66 and name HE#) 2.633 0.63 4.163 peak 322 weight 1.00000E+00 volume 5.46574E+04 ppm1 1.125 ppm2 6.709
!this is the only assignment option
ASSI { 323} (resid 91 and name HG2#) (resid 66 and name HZ) 2.660 0.638 1.766 peak 323 weight 1.00000E+00 volume 4.90564E+04 ppm1 1.124 ppm2 6.438
ASSI { 1608} (resid 91 and name HD1#) (resid 66 and name HZ) 3.370 0.851 1.837 peak 1608 weight 1.00000E+00 volume 9.97127E+04 ppm1 0.881 ppm2 6.462
ASSI { 1609} (resid 91 and name HD1#) (resid 66 and name HE#) 3.258 0.818 4.226 peak 1609 weight 1.00000E+00 volume 1.22090E+05 ppm1 0.881 ppm2 6.703
!ASSI { 360} (resid 91 and name HG2#) (resid 89 and name HD1#) 2.570 0.771 3.257 peak 360 weight 1.00000E+00 volume 8.84333E+04 ppm1 0.718 ppm2 1.124
ASSI { 296} (resid 91 and name HA) (resid 91 and name HD1#) 2.724 0.657 1.772 peak 296 weight 1.00000E+00 volume 2.23377E+04 ppm1 5.595 ppm2 0.859
ASSI { 297} (resid 91 and name HA) (resid 91 and name HG11) 2.115 0.235 1.212 peak 297 weight 1.00000E+00 volume 1.63214E+06 ppm1 5.589 ppm2 1.156
ASSI { 298} (resid 91 and name HA) (resid 91 and name HG12) 2.565 0.609 1.256 peak 298 weight 1.00000E+00 volume 4.50513E+04 ppm1 5.591 ppm2 1.662
ASSI { 299} (resid 91 and name HA) (resid 91 and name HB) 2.628 0.629 0.263 peak 299 weight 1.00000E+00 volume 2.98572E+04 ppm1 5.593 ppm2 2.011
ASSI { 302} (resid 91 and name HB) (resid 91 and name HD1#) 2.311 0.431 1.731 peak 302 weight 1.00000E+00 volume 9.58556E+05 ppm1 2.005 ppm2 0.905
ASSI { 303} (resid 91 and name HG11) (resid 91 and name HB) 2.082 0.202 1.208 peak 303 weight 1.00000E+00 volume 1.79222E+06 ppm1 2.005 ppm2 1.165
ASSI { 304} (resid 91 and name HG12) (resid 91 and name HB) 2.631 0.629 1.263 peak 304 weight 1.00000E+00 volume 4.40353E+05 ppm1 2.005 ppm2 1.678
ASSI { 305} (resid 91 and name HA) (resid 91 and name HB) 2.981 0.734 0.298 peak 305 weight 1.00000E+00 volume 1.28220E+04 ppm1 2.006 ppm2 5.600
ASSI { 310} (resid 91 and name HA) (resid 91 and name HG12) 2.887 0.706 1.289 peak 310 weight 1.00000E+00 volume 2.52268E+05 ppm1 1.639 ppm2 5.600
ASSI { 313} (resid 91 and name HD1#) (resid 91 and name HG2#) 1.895 0.015 3.19 peak 313 weight 1.00000E+00 volume 3.15355E+06 ppm1 1.128 ppm2 0.888
ASSI { 314} (resid 91 and name HG12) (resid 91 and name HG2#) 2.514 0.594 2.751 peak 314 weight 1.00000E+00 volume 5.78724E+05 ppm1 1.126 ppm2 1.662
ASSI { 315} (resid 91 and name HB) (resid 91 and name HG2#) 1.868 0.00 1.687 peak 315 weight 1.00000E+00 volume 4.60541E+05 ppm1 1.124 ppm2 2.008
ASSI { 319} (resid 91 and name HA) (resid 91 and name HG2#) 2.133 0.253 1.713 peak 319 weight 1.00000E+00 volume 1.69196E+05 ppm1 1.129 ppm2 5.597
ASSI { 1600} (resid 91 and name HA) (resid 91 and name HG11) 2.653 0.636 1.265 peak 1600 weight 1.00000E+00 volume 4.05074E+04 ppm1 1.215 ppm2 5.605
ASSI { 1602} (resid 91 and name HB) (resid 91 and name HD1#) 2.202 0.322 1.72 peak 1602 weight 1.00000E+00 volume 1.28305E+06 ppm1 0.882 ppm2 2.017
ASSI { 1603} (resid 91 and name HG12) (resid 91 and name HD1#) 2.226 0.346 2.723 peak 1603 weight 1.00000E+00 volume 9.92113E+04 ppm1 0.884 ppm2 1.653
ASSI { 1604} (resid 91 and name HG11) (resid 91 and name HD1#) 2.110 0.23 2.711 peak 1604 weight 1.00000E+00 volume 1.65385E+06 ppm1 0.882 ppm2 1.190
ASSI { 1606} (resid 91 and name HA) (resid 91 and name HD1#) 2.934 0.72 1.793 peak 1606 weight 1.00000E+00 volume 2.29091E+05 ppm1 0.880 ppm2 5.586
ASSI { 265} (resid 92 and name HA) (resid 54 and name HZ2) 2.585 0.616 0.259 peak 265 weight 1.00000E+00 volume 6.21097E+04 ppm1 5.025 ppm2 7.164
ASSI { 266} (resid 92 and name HA) (resid 54 and name HH2) 2.358 0.478 0.236 peak 266 weight 1.00000E+00 volume 8.50325E+05 ppm1 5.025 ppm2 6.987
ASSI { 318} (resid 92 and name HA) (resid 91 and name HG2#) 3.051 0.755 1.805 peak 318 weight 1.00000E+00 volume 2.27844E+04 ppm1 1.127 ppm2 5.046
ASSI { 259} (resid 92 and name HB1) (resid 92 and name HA) 2.119 0.239 1.212 peak 259 weight 1.00000E+00 volume 1.96108E+05 ppm1 5.025 ppm2 1.877
ASSI { 260} (resid 92 and name HB2) (resid 92 and name HA) 2.203 0.323 1.22 peak 260 weight 1.00000E+00 volume 1.55587E+05 ppm1 5.025 ppm2 1.723
ASSI { 262} (resid 92 and name HA) (resid 92 and name HD1) 2.467 0.58 1.247 peak 262 weight 1.00000E+00 volume 5.91513E+04 ppm1 5.024 ppm2 1.274
ASSI { 267} (resid 92 and name HB1) (resid 92 and name HD1) 2.311 0.431 2.231 peak 267 weight 1.00000E+00 volume 9.59452E+05 ppm1 1.863 ppm2 1.295
ASSI { 268} (resid 92 and name HB2) (resid 92 and name HD1) 2.277 0.397 2.228 peak 268 weight 1.00000E+00 volume 7.73744E+04 ppm1 1.800 ppm2 1.304
ASSI { 269} (resid 92 and name HB2) (resid 92 and name HB1) 1.849 0.00 2.185 peak 269 weight 1.00000E+00 volume 4.24180E+05 ppm1 1.863 ppm2 1.724
ASSI { 270} (resid 92 and name HB2) (resid 92 and name HB1) 1.800 0.00 2.172 peak 270 weight 1.00000E+00 volume 1.96431E+05 ppm1 1.721 ppm2 1.857
ASSI { 271} (resid 92 and name HB1) (resid 92 and name HA) 2.409 0.529 1.241 peak 271 weight 1.00000E+00 volume 8.11656E+04 ppm1 1.865 ppm2 5.048
ASSI { 273} (resid 92 and name HB2) (resid 92 and name HA) 2.436 0.556 1.244 peak 273 weight 1.00000E+00 volume 7.45681E+04 ppm1 1.721 ppm2 5.038
ASSI { 274} (resid 92 and name HG2) (resid 92 and name HB2) 2.695 0.649 2.27 peak 274 weight 1.00000E+00 volume 3.63374E+04 ppm1 1.265 ppm2 1.722
ASSI { 275} (resid 92 and name HG2) (resid 92 and name HB1) 2.834 0.69 2.283 peak 275 weight 1.00000E+00 volume 2.81984E+05 ppm1 1.261 ppm2 1.887
ASSI { 276} (resid 92 and name HG1) (resid 92 and name HB2) 2.721 0.656 2.272 peak 276 weight 1.00000E+00 volume 3.60197E+05 ppm1 1.168 ppm2 1.714
ASSI { 277} (resid 92 and name HG1) (resid 92 and name HB1) 2.877 0.703 2.288 peak 277 weight 1.00000E+00 volume 2.57807E+05 ppm1 1.166 ppm2 1.875
ASSI { 278} (resid 92 and name HG2) (resid 92 and name HE2) 2.731 0.659 2.273 peak 278 weight 1.00000E+00 volume 3.52263E+05 ppm1 1.266 ppm2 2.120
ASSI { 279} (resid 92 and name HG1) (resid 92 and name HE2) 2.846 0.694 2.285 peak 279 weight 1.00000E+00 volume 2.74868E+05 ppm1 1.172 ppm2 2.124
ASSI { 280} (resid 92 and name HD2) (resid 92 and name HE1) 2.592 0.618 2.259 peak 280 weight 1.00000E+00 volume 4.82073E+05 ppm1 1.269 ppm2 2.301
ASSI { 281} (resid 92 and name HD1) (resid 92 and name HE1) 2.855 0.696 2.285 peak 281 weight 1.00000E+00 volume 3.34937E+04 ppm1 1.325 ppm2 2.306
ASSI { 282} (resid 92 and name HD1) (resid 92 and name HE2) 2.690 0.647 2.269 peak 282 weight 1.00000E+00 volume 3.88718E+04 ppm1 1.322 ppm2 2.119
ASSI { 283} (resid 92 and name HD2) (resid 92 and name HE2) 2.593 0.618 2.259 peak 283 weight 1.00000E+00 volume 4.32716E+04 ppm1 1.272 ppm2 2.114
ASSI { 284} (resid 92 and name HB1) (resid 92 and name HD2) 2.638 0.631 2.264 peak 284 weight 1.00000E+00 volume 4.94405E+04 ppm1 1.267 ppm2 1.878
ASSI { 285} (resid 92 and name HB1) (resid 92 and name HD1) 2.675 0.642 2.267 peak 285 weight 1.00000E+00 volume 4.37103E+04 ppm1 1.319 ppm2 1.878
ASSI { 286} (resid 92 and name HB2) (resid 92 and name HD1) 2.741 0.662 2.274 peak 286 weight 1.00000E+00 volume 3.76616E+04 ppm1 1.319 ppm2 1.722
ASSI { 287} (resid 92 and name HB2) (resid 92 and name HD2) 2.770 0.671 2.277 peak 287 weight 1.00000E+00 volume 3.47567E+04 ppm1 1.267 ppm2 1.722
ASSI { 290} (resid 92 and name HD1) (resid 92 and name HE2) 2.338 0.458 2.234 peak 290 weight 1.00000E+00 volume 9.91070E+04 ppm1 2.114 ppm2 1.294
ASSI { 291} (resid 92 and name HD1) (resid 92 and name HE1) 2.294 0.414 2.229 peak 291 weight 1.00000E+00 volume 1.09648E+05 ppm1 2.290 ppm2 1.310
ASSI { 292} (resid 92 and name HE2) (resid 93 and name HE21) 3.215 0.805 1.322 peak 292 weight 1.00000E+00 volume 1.32257E+05 ppm1 2.107 ppm2 7.258
OR { 292} (resid 57 and name HZ) (resid 92 and name HE2)
ASSI { 294} (resid 92 and name HE1) (resid 93 and name HE21) 3.174 0.792 1.317 peak 294 weight 1.00000E+00 volume 1.15113E+04 ppm1 2.284 ppm2 7.266
OR { 294} (resid 57 and name HZ) (resid 92 and name HE1)
ASSI { 248} (resid 93 and name HA) (resid 54 and name HA) 2.110 0.23 0.211 peak 248 weight 1.00000E+00 volume 1.65470E+06 ppm1 3.696 ppm2 4.674
ASSI { 912} (resid 93 and name HA) (resid 54 and name HA) 2.101 0.221 0.210 peak 912 weight 1.00000E+00 volume 1.04050E+05 ppm1 4.671 ppm2 3.711
!added OR statement
ASSI { 50} (resid 93 and name HB2) (resid 55 and name HA2) 3.066 0.76 1.307 peak 50 weight 1.00000E+00 volume 1.76061E+05 ppm1 3.241 ppm2 1.488
OR { 50} (resid 55 and name HA2) (resid 62 and name HD1)
ASSI { 246} (resid 93 and name HA) (resid 93 and name HB1) 2.460 0.578 1.246 peak 246 weight 1.00000E+00 volume 6.59991E+05 ppm1 0.991 ppm2 3.709
ASSI { 247} (resid 93 and name HA) (resid 93 and name HB2) 2.395 0.515 1.239 peak 247 weight 1.00000E+00 volume 7.74849E+05 ppm1 1.521 ppm2 3.699
ASSI { 249} (resid 93 and name HB2) (resid 93 and name HB1) 1.800 0.00 2.172 peak 249 weight 1.00000E+00 volume 5.34726E+05 ppm1 1.518 ppm2 1.014
ASSI { 250} (resid 93 and name HB2) (resid 93 and name HB1) 1.800 0.00 2.18 peak 250 weight 1.00000E+00 volume 3.95624E+05 ppm1 0.988 ppm2 1.549
ASSI { 251} (resid 93 and name HA) (resid 93 and name HG2) 2.181 0.301 1.218 peak 251 weight 1.00000E+00 volume 1.35924E+06 ppm1 3.696 ppm2 1.015
ASSI { 252} (resid 93 and name HA) (resid 93 and name HB2) 2.339 0.459 1.234 peak 252 weight 1.00000E+00 volume 8.91342E+05 ppm1 3.693 ppm2 1.535
ASSI { 253} (resid 93 and name HA) (resid 93 and name HG1) 2.675 0.643 1.268 peak 253 weight 1.00000E+00 volume 3.98547E+05 ppm1 1.026 ppm2 3.722
ASSI { 254} (resid 93 and name HA) (resid 93 and name HG2) 2.809 0.683 1.281 peak 254 weight 1.00000E+00 volume 2.78365E+04 ppm1 1.065 ppm2 3.704
ASSI { 255} (resid 93 and name HG2) (resid 93 and name HB2) 2.493 0.588 2.249 peak 255 weight 1.00000E+00 volume 6.09411E+04 ppm1 1.067 ppm2 1.542
ASSI { 256} (resid 93 and name HG1) (resid 93 and name HB2) 2.536 0.601 2.254 peak 256 weight 1.00000E+00 volume 3.69495E+04 ppm1 1.030 ppm2 1.554
ASSI { 229} (resid 94 and name HG2#) (resid 18 and name HB2) 4.864 1.299 2.986 peak 229 weight 1.00000E+00 volume 1.10352E+04 ppm1 0.946 ppm2 2.882
OR { 229} (resid 94 and name HG2#) (resid 62 and name HE2)
!resid 18 and name HB1
ASSI { 238} (resid 94 and name HD1#) (resid 62 and name HE1) 3.054 0.756 2.805 peak 238 weight 1.00000E+00 volume 1.79973E+05 ppm1 0.718 ppm2 2.780
ASSI { 222} (resid 94 and name HG2#) (resid 21 and name HN) 1.940 0.06 1.694 peak 222 weight 1.00000E+00 volume 2.93627E+05 ppm1 0.945 ppm2 7.314
OR { 222} (resid 94 and name HG2#) (resid 57 and name HZ)
ASSI { 148} (resid 94 and name HD1#) (resid 53 and name HB2) 2.547 0.604 2.755 peak 148 weight 1.00000E+00 volume 5.34846E+05 ppm1 2.549 ppm2 0.709
ASSI { 150} (resid 94 and name HG12) (resid 53 and name HB2) 2.473 0.582 2.247 peak 150 weight 1.00000E+00 volume 7.23165E+04 ppm1 2.554 ppm2 1.177
ASSI { 153} (resid 94 and name HG12) (resid 53 and name HA) 3.322 0.837 1.332 peak 153 weight 1.00000E+00 volume 1.02865E+04 ppm1 5.630 ppm2 1.166
!resid 94 and name HD1#
ASSI { 155} (resid 94 and name HG11) (resid 53 and name HA) 3.368 0.85 1.837 peak 155 weight 1.00000E+00 volume 1.00160E+05 ppm1 5.627 ppm2 0.696
ASSI { 217} (resid 94 and name HG12) (resid 53 and name HB2) 2.549 0.605 2.255 peak 217 weight 1.00000E+00 volume 5.32229E+05 ppm1 1.154 ppm2 2.587
ASSI { 230} (resid 94 and name HG2#) (resid 53 and name HB2) 4.636 1.231 2.964 peak 230 weight 1.00000E+00 volume -1.47100E+04 ppm1 0.943 ppm2 2.534
ASSI { 237} (resid 94 and name HD1#) (resid 53 and name HB2) 2.603 0.621 2.76 peak 237 weight 1.00000E+00 volume 4.70219E+05 ppm1 0.717 ppm2 2.566
ASSI { 1597} (resid 94 and name HG11) (resid 53 and name HB2) 2.955 0.726 2.295 peak 1597 weight 1.00000E+00 volume 2.20572E+04 ppm1 0.656 ppm2 2.585
ASSI { 220} (resid 94 and name HG12) (resid 54 and name HA) 3.150 0.785 1.315 peak 220 weight 1.00000E+00 volume 1.49473E+05 ppm1 1.153 ppm2 4.681
ASSI { 224} (resid 94 and name HG2#) (resid 54 and name HA) 2.829 0.689 1.783 peak 224 weight 1.00000E+00 volume 2.84763E+05 ppm1 0.945 ppm2 4.675
ASSI { 228} (resid 94 and name HG2#) (resid 54 and name HB2) 3.091 0.767 2.809 peak 228 weight 1.00000E+00 volume 1.67445E+05 ppm1 0.947 ppm2 2.303
OR { 228} (resid 94 and name HG2#) (resid 16 and name HB)
OR { 228} (resid 94 and name HG2#) (resid 92 and name HE1)
ASSI { 243} (resid 94 and name HD1#) (resid 54 and name HA) 2.834 0.69 1.783 peak 243 weight 1.00000E+00 volume 2.45835E+04 ppm1 0.716 ppm2 4.687
ASSI { 915} (resid 94 and name HG12) (resid 54 and name HA) 2.818 0.686 1.282 peak 915 weight 1.00000E+00 volume 8.90191E+03 ppm1 4.662 ppm2 1.141
ASSI { 917} (resid 94 and name HG11) (resid 54 and name HA) 2.864 0.699 1.286 peak 917 weight 1.00000E+00 volume 8.81665E+03 ppm1 4.670 ppm2 0.659
ASSI { 1599} (resid 94 and name HG11) (resid 54 and name HA) 3.110 0.773 1.311 peak 1599 weight 1.00000E+00 volume 1.28850E+04 ppm1 0.658 ppm2 4.686
ASSI { 49} (resid 94 and name HD1#) (resid 55 and name HA2) 2.644 0.633 1.764 peak 49 weight 1.00000E+00 volume 4.27734E+05 ppm1 3.241 ppm2 0.718
ASSI { 52} (resid 94 and name HD1#) (resid 55 and name HA1) 2.905 0.711 1.79 peak 52 weight 1.00000E+00 volume 2.43380E+05 ppm1 5.149 ppm2 0.732
ASSI { 223} (resid 94 and name HG2#) (resid 55 and name HA1) 2.786 0.676 1.779 peak 223 weight 1.00000E+00 volume 3.12599E+05 ppm1 0.945 ppm2 5.176
ASSI { 227} (resid 94 and name HG2#) (resid 55 and name HA2) 2.523 0.597 1.752 peak 227 weight 1.00000E+00 volume 5.66247E+05 ppm1 0.947 ppm2 3.243
ASSI { 240} (resid 94 and name HD1#) (resid 55 and name HA2) 2.407 0.527 1.741 peak 240 weight 1.00000E+00 volume 7.50638E+05 ppm1 0.719 ppm2 3.245
ASSI { 244} (resid 94 and name HD1#) (resid 55 and name HA1) 2.485 0.586 1.749 peak 244 weight 1.00000E+00 volume 6.14883E+04 ppm1 0.719 ppm2 5.172
ASSI { 245} (resid 94 and name HD1#) (resid 57 and name HZ) 2.412 0.532 1.741 peak 245 weight 1.00000E+00 volume 7.42567E+05 ppm1 0.717 ppm2 7.301
OR { 245} (resid 94 and name HD1#) (resid 21 and name HN)
ASSI { 239} (resid 94 and name HD1#) (resid 62 and name HE2) 2.924 0.717 2.792 peak 239 weight 1.00000E+00 volume 4.05024E+04 ppm1 0.718 ppm2 2.874
!OR { 239} (resid 94 and name HD1#) (resid 18 and name HB2)
!resid 65 and name HB
ASSI { 241} (resid 94 and name HD1#) (resid 93 and name HA) 2.576 0.613 1.758 peak 241 weight 1.00000E+00 volume 5.00194E+05 ppm1 0.718 ppm2 3.758
!increased upper bound 1A. misassigned.
ASSI { 1594} (resid 94 and name HG11) (resid 94 and name HG12) 1.963 0.083 2.196 peak 1594 weight 1.00000E+00 volume 2.76863E+05 ppm1 0.658 ppm2 1.164
ASSI { 216} (resid 94 and name HG12) (resid 92 and name HE2) 2.713 0.654 2.271 peak 216 weight 1.00000E+00 volume 3.66231E+05 ppm1 1.157 ppm2 2.100
ASSI { 1596} (resid 94 and name HG11) (resid 92 and name HE2) 2.948 0.724 2.295 peak 1596 weight 1.00000E+00 volume 2.17246E+04 ppm1 0.662 ppm2 2.099
ASSI { 226} (resid 94 and name HG2#) (resid 93 and name HA) 2.969 0.731 1.797 peak 226 weight 1.00000E+00 volume 2.13313E+05 ppm1 0.947 ppm2 3.711
ASSI { 235} (resid 94 and name HD1#) (resid 93 and name HB2) 2.246 0.366 2.725 peak 235 weight 1.00000E+00 volume 1.62127E+05 ppm1 0.719 ppm2 1.485
ASSI { 206} (resid 94 and name HD1#) (resid 94 and name HA) 2.583 0.615 1.758 peak 206 weight 1.00000E+00 volume 4.92204E+05 ppm1 4.229 ppm2 0.705
ASSI { 207} (resid 94 and name HG2#) (resid 94 and name HA) 2.016 0.136 1.702 peak 207 weight 1.00000E+00 volume 2.17355E+06 ppm1 4.231 ppm2 0.969
ASSI { 208} (resid 94 and name HG12) (resid 94 and name HA) 2.683 0.645 1.268 peak 208 weight 1.00000E+00 volume 3.83719E+04 ppm1 4.231 ppm2 1.170
ASSI { 209} (resid 94 and name HA) (resid 94 and name HB) 2.053 0.173 0.205 peak 209 weight 1.00000E+00 volume 1.95189E+06 ppm1 4.233 ppm2 1.979
ASSI { 210} (resid 94 and name HD1#) (resid 94 and name HB) 2.270 0.39 1.727 peak 210 weight 1.00000E+00 volume 8.53572E+04 ppm1 1.973 ppm2 0.726
ASSI { 211} (resid 94 and name HG2#) (resid 94 and name HB) 2.136 0.256 1.714 peak 211 weight 1.00000E+00 volume 1.47543E+05 ppm1 1.971 ppm2 0.941
ASSI { 212} (resid 94 and name HG12) (resid 94 and name HB) 2.279 0.399 1.228 peak 212 weight 1.00000E+00 volume 6.37051E+04 ppm1 1.981 ppm2 1.162
ASSI { 213} (resid 94 and name HA) (resid 94 and name HB) 2.270 0.39 0.227 peak 213 weight 1.00000E+00 volume 1.06920E+06 ppm1 1.975 ppm2 4.247
ASSI { 214} (resid 94 and name HG12) (resid 94 and name HG11) 1.800 0.00 2.177 peak 214 weight 1.00000E+00 volume 4.70300E+06 ppm1 1.159 ppm2 0.691
ASSI { 215} (resid 94 and name HG12) (resid 94 and name HB) 2.376 0.496 1.238 peak 215 weight 1.00000E+00 volume 8.11935E+05 ppm1 1.159 ppm2 1.978
ASSI { 218} (resid 94 and name HG12) (resid 94 and name HA) 3.173 0.792 1.317 peak 218 weight 1.00000E+00 volume 1.43163E+05 ppm1 1.157 ppm2 4.235
ASSI { 221} (resid 94 and name HG2#) (resid 94 and name HG12) 2.619 0.626 2.762 peak 221 weight 1.00000E+00 volume 4.53082E+05 ppm1 1.159 ppm2 0.970
ASSI { 225} (resid 94 and name HG2#) (resid 94 and name HA) 2.014 0.134 1.701 peak 225 weight 1.00000E+00 volume 2.19265E+06 ppm1 0.947 ppm2 4.227
ASSI { 231} (resid 94 and name HG2#) (resid 94 and name HB) 1.857 0.00 1.686 peak 231 weight 1.00000E+00 volume 3.55817E+06 ppm1 0.947 ppm2 1.997
ASSI { 232} (resid 94 and name HG2#) (resid 94 and name HD1#) 2.379 0.499 3.238 peak 232 weight 1.00000E+00 volume 8.06437E+05 ppm1 0.947 ppm2 0.663
ASSI { 233} (resid 94 and name HG2#) (resid 94 and name HD1#) 1.846 0.00 3.185 peak 233 weight 1.00000E+00 volume 3.69227E+06 ppm1 0.720 ppm2 0.969
ASSI { 234} (resid 94 and name HG12) (resid 94 and name HD1#) 1.912 0.032 2.691 peak 234 weight 1.00000E+00 volume 2.99178E+06 ppm1 0.717 ppm2 1.181
ASSI { 236} (resid 94 and name HD1#) (resid 94 and name HB) 2.131 0.251 1.713 peak 236 weight 1.00000E+00 volume 1.42586E+05 ppm1 0.714 ppm2 1.981
ASSI { 242} (resid 94 and name HD1#) (resid 94 and name HA) 2.748 0.664 1.775 peak 242 weight 1.00000E+00 volume 3.39414E+05 ppm1 0.716 ppm2 4.238
ASSI { 1595} (resid 94 and name HG11) (resid 94 and name HB) 2.714 0.654 1.271 peak 1595 weight 1.00000E+00 volume 2.90187E+04 ppm1 0.660 ppm2 2.001
ASSI { 1598} (resid 94 and name HG11) (resid 94 and name HA) 3.208 0.802 1.321 peak 1598 weight 1.00000E+00 volume 1.19906E+04 ppm1 0.656 ppm2 4.231
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