NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
568809 |
2m3u   |
17582 | cing | 1-original | 4 | XPLOR/CNS | distance | NOE | ambi |
ASSI {0} (( resid 19 and name HE )) (( resid 19 and name HN )) 6.414 4.614 1.283 peak 35 weight 1.00000E+00 volume 4.54717E+04 ppm1 7.438 ppm2 8.729
ASSI {1} (( resid 19 and name HE )) (( resid 19 and name HD1 )) 3.251 1.451 0.65 peak 37 weight 1.00000E+00 volume 2.68437E+06 ppm1 7.438 ppm2 3.043
ASSI {2} (( resid 19 and name HE )) (( resid 19 and name HD2 )) 3.145 1.345 0.629 peak 38 weight 1.00000E+00 volume 3.27082E+06 ppm1 7.437 ppm2 2.929
ASSI {3} (( resid 19 and name HE )) ( resid 19 and name HB# ) 3.951 2.151 0.79 peak 39 weight 1.00000E+00 volume 8.32989E+05 ppm1 7.440 ppm2 1.696
ASSI {4} (( resid 19 and name HE )) (( resid 19 and name HG1 )) 3.571 1.771 0.714 peak 40 weight 1.00000E+00 volume 1.52684E+06 ppm1 7.444 ppm2 0.766
ASSI {5} (( resid 19 and name HE )) (( resid 34 and name HA )) 4.643 2.943 1.829 peak 42 weight 1.00000E+00 volume 3.15894E+05 ppm1 7.437 ppm2 4.814 !1
OR {5} (( resid 19 and name HE )) (( resid 36 and name HA ))
ASSI {6} (( resid 20 and name HE )) (( resid 20 and name HD2 )) 3.47 1.67 0.694 peak 7 weight 1.00000E+00 volume 1.81530E+06 ppm1 7.237 ppm2 3.531
ASSI {7} (( resid 20 and name HE )) (( resid 20 and name HD1 )) 4.51 2.71 0.902 peak 8 weight 1.00000E+00 volume 3.76361E+05 ppm1 7.239 ppm2 3.442
ASSI {8} (( resid 20 and name HE )) (( resid 20 and name HB1 )) 3.539 1.839 1.358 peak 10 weight 1.00000E+00 volume 1.61248E+06 ppm1 7.241 ppm2 2.206 !1
ASSI {9} (( resid 20 and name HE )) (( resid 20 and name HG2 )) 3.786 1.986 0.757 peak 11 weight 1.00000E+00 volume -1.07510E+06 ppm1 7.241 ppm2 2.112
ASSI {10} (( resid 20 and name HE )) (( resid 20 and name HG1 )) 3.377 1.577 0.675 peak 12 weight 1.00000E+00 volume 2.13349E+06 ppm1 7.239 ppm2 2.036
ASSI {11} (( resid 20 and name HE )) (( resid 41 and name HB1 )) 3.24 1.54 2.79 peak 13 weight 1.00000E+00 volume 2.73679E+06 ppm1 7.241 ppm2 1.754 !2
ASSI {12} (( resid 20 and name HE )) (( resid 41 and name HB2 )) 2.589 0.889 2.689 peak 14 weight 1.00000E+00 volume 1.05085E+07 ppm1 7.232 ppm2 1.640 !3
ASSI {13} (( resid 79 and name HE )) (( resid 36 and name HA )) 2.811 1.111 3.872 peak 75 weight 1.00000E+00 volume 6.42024E+06 ppm1 7.306 ppm2 4.811 !3
ASSI {14} (( resid 52 and name HE )) (( resid 51 and name HG1 )) 3.629 1.929 1.836 peak 56 weight 1.00000E+00 volume 1.38662E+06 ppm1 7.016 ppm2 1.991 !2
ASSI {15} (( resid 52 and name HE )) (( resid 57 and name HA2 )) 6.997 5.197 1.003 peak 52 weight 1.00000E+00 volume 2.69938E+04 ppm1 7.018 ppm2 4.261
ASSI {16} (( resid 52 and name HE )) (( resid 57 and name HA1 )) 4.035 2.235 0.807 peak 53 weight 1.00000E+00 volume 7.33364E+05 ppm1 7.016 ppm2 3.697
ASSI {17} (( resid 52 and name HE )) (( resid 52 and name HD2 )) 3.05 1.25 0.61 peak 54 weight 1.00000E+00 volume 3.93273E+06 ppm1 7.014 ppm2 3.088
ASSI {18} (( resid 52 and name HE )) (( resid 52 and name HD1 )) 3.2 1.4 0.64 peak 55 weight 1.00000E+00 volume 2.94727E+06 ppm1 7.015 ppm2 2.972
ASSI {19} (( resid 52 and name HE )) (( resid 52 and name HG1 )) 3.959 2.159 0.792 peak 57 weight 1.00000E+00 volume 8.22891E+05 ppm1 7.016 ppm2 1.504
ASSI {20} (( resid 52 and name HE )) (( resid 52 and name HG2 )) 4.101 2.301 0.82 peak 58 weight 1.00000E+00 volume 6.65599E+05 ppm1 7.016 ppm2 1.412
ASSI {21} (( resid 52 and name HE )) (( resid 52 and name HB1 )) 3.523 1.823 1.165 peak 59 weight 1.00000E+00 volume 1.65702E+06 ppm1 7.016 ppm2 1.229 !1
ASSI {22} (( resid 72 and name HE )) ( resid 67 and name HD# ) 4.363 2.563 0.873 peak 17 weight 1.00000E+00 volume 9.18002E+05 ppm1 7.714 ppm2 7.071
ASSI {23} (( resid 72 and name HE )) ( resid 67 and name HE# ) 4.931 3.231 1.576 peak 19 weight 1.00000E+00 volume 4.40364E+05 ppm1 7.709 ppm2 6.876 !1
ASSI {24} (( resid 72 and name HE )) (( resid 69 and name HN )) 4.949 3.249 2.39 peak 18 weight 1.00000E+00 volume -2.15585E+05 ppm1 7.709 ppm2 6.936 !2
ASSI {25} (( resid 72 and name HE )) (( resid 72 and name HA )) 3.995 2.295 1.329 peak 21 weight 1.00000E+00 volume 7.78828E+05 ppm1 7.710 ppm2 4.391 !1
ASSI {26} (( resid 72 and name HE )) ( resid 72 and name HD# ) 3.421 1.621 0.684 peak 22 weight 1.00000E+00 volume 1.97617E+06 ppm1 7.713 ppm2 3.417
ASSI {27} (( resid 72 and name HE )) (( resid 72 and name HB1 )) 3.643 1.943 1.199 peak 24 weight 1.00000E+00 volume 1.35463E+06 ppm1 7.710 ppm2 2.545 !1
OR {27} (( resid 72 and name HE )) (( resid 73 and name HB1 ))
ASSI {28} (( resid 72 and name HE )) (( resid 72 and name HB2 )) 3.775 1.975 0.755 peak 25 weight 1.00000E+00 volume 1.64122E+06 ppm1 7.710 ppm2 2.418
OR {28} (( resid 72 and name HE )) ( resid 74 and name HE# )
ASSI {29} (( resid 72 and name HE )) ( resid 72 and name HG# ) 3.199 1.399 0.64 peak 26 weight 1.00000E+00 volume 2.95457E+06 ppm1 7.714 ppm2 1.902
ASSI {30} (( resid 79 and name HE )) ( resid 79 and name HD# ) 2.389 0.589 0.478 peak 76 weight 1.00000E+00 volume 1.70382E+07 ppm1 7.303 ppm2 3.249
OR {30} (( resid 79 and name HE )) (( resid 77 and name HB1 ))
ASSI {31} (( resid 79 and name HE )) (( resid 79 and name HN )) 3.505 1.805 1.231 peak 74 weight 1.00000E+00 volume 1.70906E+06 ppm1 7.303 ppm2 7.923 !1
ASSI {32} (( resid 79 and name HE )) ( resid 79 and name HD# ) 2.356 0.556 0.471 peak 77 weight 1.00000E+00 volume 1.85033E+07 ppm1 7.305 ppm2 3.206
ASSI {33} (( resid 79 and name HE )) ( resid 79 and name HB# ) 2.991 1.191 0.598 peak 78 weight 1.00000E+00 volume 4.42475E+06 ppm1 7.304 ppm2 1.891
ASSI {34} (( resid 79 and name HE )) ( resid 79 and name HG# ) 2.492 0.792 1.028 peak 79 weight 1.00000E+00 volume 1.32381E+07 ppm1 7.305 ppm2 1.650 !1
ASSI {35} (( resid 84 and name HE )) ( resid 84 and name HD# ) 3.531 1.731 0.706 peak 60 weight 1.00000E+00 volume 1.63317E+06 ppm1 6.577 ppm2 2.338
ASSI {36} (( resid 84 and name HE )) ( resid 84 and name HG# ) 3.832 2.032 0.766 peak 62 weight 1.00000E+00 volume 1.00023E+06 ppm1 6.574 ppm2 1.296
ASSI {37} (( resid 158 and name HE )) ( resid 104 and name HD# ) 3.299 1.599 1.19 peak 30 weight 1.00000E+00 volume 4.91439E+06 ppm1 7.509 ppm2 6.574 !1
ASSI {38} (( resid 175 and name HE )) (( resid 114 and name HN )) 3.631 1.831 0.726 peak 66 weight 1.00000E+00 volume -1.38121E+06 ppm1 6.750 ppm2 8.325
ASSI {39} (( resid 125 and name HE )) ( resid 119 and name HE# ) 3.828 2.128 1.886 peak 3 weight 1.00000E+00 volume 3.02036E+06 ppm1 7.273 ppm2 1.940 !1
ASSI {40} (( resid 125 and name HE )) (( resid 124 and name HA )) 3.258 1.558 3.682 peak 1 weight 1.00000E+00 volume 2.64709E+06 ppm1 7.274 ppm2 4.808 !4
ASSI {41} (( resid 125 and name HE )) ( resid 125 and name HD# ) 3.059 1.259 0.612 peak 2 weight 1.00000E+00 volume 3.86234E+06 ppm1 7.272 ppm2 3.230
ASSI {42} (( resid 125 and name HE )) (( resid 125 and name HB1 )) 4.751 2.951 0.95 peak 4 weight 1.00000E+00 volume 2.75198E+05 ppm1 7.274 ppm2 1.843
ASSI {43} (( resid 125 and name HE )) ( resid 125 and name HG# ) 4.005 2.205 0.801 peak 5 weight 1.00000E+00 volume -7.67710E+05 ppm1 7.271 ppm2 1.706
ASSI {44} (( resid 125 and name HE )) (( resid 125 and name HA )) 3.602 1.902 1.26 peak 6 weight 1.00000E+00 volume 1.44927E+06 ppm1 7.274 ppm2 4.404 !1
ASSI {45} (( resid 174 and name HE )) (( resid 174 and name HG2 )) 4.289 2.489 0.858 peak 95 weight 1.00000E+00 volume 5.08831E+05 ppm1 6.679 ppm2 1.551
OR {45} (( resid 174 and name HE )) (( resid 138 and name HB ))
ASSI {46} (( resid 174 and name HE )) ( resid 138 and name HD1#) 4.044 2.244 0.809 peak 97 weight 1.00000E+00 volume 2.17248E+06 ppm1 6.673 ppm2 0.791
ASSI {47} (( resid 174 and name HE )) (( resid 138 and name HG11)) 5.538 3.738 1.108 peak 98 weight 1.00000E+00 volume -1.09816E+05 ppm1 6.673 ppm2 0.667
ASSI {48} (( resid 146 and name HE )) (( resid 142 and name HG )) 3.625 1.925 3.315 peak 49 weight 1.00000E+00 volume 1.39620E+06 ppm1 7.039 ppm2 1.511 !2
ASSI {49} (( resid 146 and name HE )) ( resid 142 and name HD2#) 4.815 3.115 1.503 peak 50 weight 1.00000E+00 volume -7.62544E+05 ppm1 7.039 ppm2 0.896 !1
ASSI {50} (( resid 174 and name HE )) (( resid 145 and name HB1 )) 4.141 2.341 0.828 peak 92 weight 1.00000E+00 volume 6.28211E+05 ppm1 6.675 ppm2 1.869
ASSI {51} (( resid 146 and name HE )) (( resid 146 and name HA )) 3.257 1.557 1.511 peak 43 weight 1.00000E+00 volume 2.65178E+06 ppm1 7.040 ppm2 4.833 !1
ASSI {52} (( resid 146 and name HE )) (( resid 146 and name HA )) 4.597 2.797 0.919 peak 44 weight 1.00000E+00 volume 3.35394E+05 ppm1 7.042 ppm2 4.805
ASSI {53} (( resid 146 and name HE )) ( resid 146 and name HD# ) 3.055 1.255 0.611 peak 45 weight 1.00000E+00 volume 3.89483E+06 ppm1 7.042 ppm2 3.210
ASSI {54} (( resid 146 and name HE )) (( resid 146 and name HB2 )) 8.0 6.2 0.0 peak 46 weight 1.00000E+00 volume 4.06115E+03 ppm1 7.038 ppm2 1.912
ASSI {55} (( resid 146 and name HE )) ( resid 146 and name HG# ) 3.752 1.952 0.75 peak 47 weight 1.00000E+00 volume 1.13428E+06 ppm1 7.042 ppm2 1.613
ASSI {56} (( resid 146 and name HE )) (( resid 146 and name HB1 )) 3.303 1.503 0.661 peak 48 weight 1.00000E+00 volume 2.43951E+06 ppm1 7.039 ppm2 1.579
ASSI {57} (( resid 148 and name HE )) (( resid 165 and name HN )) 3.243 1.543 4.619 peak 81 weight 1.00000E+00 volume 2.72093E+06 ppm1 7.613 ppm2 7.109 !4
ASSI {58} (( resid 148 and name HE )) ( resid 150 and name HE# ) 3.51 1.71 0.702 peak 82 weight 1.00000E+00 volume 3.38603E+06 ppm1 7.614 ppm2 6.721
ASSI {59} (( resid 148 and name HE )) (( resid 148 and name HD2 )) 3.24 1.44 0.648 peak 84 weight 1.00000E+00 volume 2.73848E+06 ppm1 7.611 ppm2 3.290
ASSI {60} (( resid 148 and name HE )) (( resid 148 and name HD1 )) 3.114 1.314 0.623 peak 85 weight 1.00000E+00 volume 3.47556E+06 ppm1 7.610 ppm2 3.170
ASSI {61} (( resid 148 and name HE )) (( resid 148 and name HG1 )) 3.471 1.671 0.694 peak 86 weight 1.00000E+00 volume -1.81095E+06 ppm1 7.614 ppm2 1.841
OR {61} (( resid 148 and name HE )) (( resid 148 and name HB1 ))
ASSI {62} (( resid 148 and name HE )) (( resid 148 and name HG2 )) 3.582 1.782 0.716 peak 87 weight 1.00000E+00 volume 1.49974E+06 ppm1 7.611 ppm2 1.522
ASSI {63} (( resid 158 and name HE )) (( resid 162 and name HB1 )) 2.632 0.932 2.256 peak 28 weight 1.00000E+00 volume 9.52735E+06 ppm1 7.509 ppm2 3.132 !2
OR {63} (( resid 158 and name HE )) (( resid 158 and name HA ))
ASSI {64} (( resid 158 and name HE )) (( resid 162 and name HB1 )) 2.615 0.915 2.073 peak 31 weight 1.00000E+00 volume 9.90986E+06 ppm1 7.512 ppm2 3.145 !2
OR {64} (( resid 158 and name HE )) (( resid 158 and name HA ))
ASSI {65} (( resid 158 and name HE )) ( resid 159 and name HD# ) 2.934 1.234 4.887 peak 34 weight 1.00000E+00 volume 4.96124E+06 ppm1 7.508 ppm2 1.610 !6
ASSI {66} (( resid 174 and name HE )) (( resid 173 and name HA )) 3.103 1.403 1.861 peak 89 weight 1.00000E+00 volume 3.54933E+06 ppm1 6.675 ppm2 6.380 !1
ASSI {67} (( resid 174 and name HE )) (( resid 174 and name HD2 )) 3.403 1.603 0.681 peak 90 weight 1.00000E+00 volume 2.03992E+06 ppm1 6.675 ppm2 2.368
ASSI {68} (( resid 174 and name HE )) (( resid 174 and name HD1 )) 3.913 2.113 0.783 peak 91 weight 1.00000E+00 volume 8.82386E+05 ppm1 6.677 ppm2 2.173
ASSI {69} (( resid 174 and name HE )) (( resid 174 and name HB2 )) 3.953 2.153 0.791 peak 93 weight 1.00000E+00 volume 8.30003E+05 ppm1 6.673 ppm2 1.750
ASSI {70} (( resid 174 and name HE )) (( resid 174 and name HB1 )) 4.767 2.967 0.953 peak 94 weight 1.00000E+00 volume 2.69884E+05 ppm1 6.675 ppm2 1.672
ASSI {71} (( resid 174 and name HE )) (( resid 174 and name HG1 )) 4.855 3.055 0.971 peak 96 weight 1.00000E+00 volume 2.41799E+05 ppm1 6.677 ppm2 1.286
ASSI {72} (( resid 175 and name HE )) (( resid 175 and name HN )) 3.599 1.799 0.72 peak 65 weight 1.00000E+00 volume 1.45686E+06 ppm1 6.752 ppm2 8.484
ASSI {73} (( resid 175 and name HE )) (( resid 175 and name HD2 )) 3.272 1.472 0.654 peak 67 weight 1.00000E+00 volume 2.58093E+06 ppm1 6.750 ppm2 2.790
OR {73} (( resid 175 and name HE )) (( resid 94 and name HB1 ))
ASSI {74} (( resid 175 and name HE )) (( resid 175 and name HD1 )) 3.286 1.486 0.657 peak 68 weight 1.00000E+00 volume 2.51643E+06 ppm1 6.750 ppm2 1.655
OR {74} (( resid 175 and name HE )) (( resid 175 and name HG1 ))
ASSI {75} (( resid 175 and name HE )) (( resid 175 and name HB2 )) 3.994 2.294 1.439 peak 69 weight 1.00000E+00 volume -7.80465E+05 ppm1 6.749 ppm2 0.797 !1
ASSI {76} (( resid 175 and name HE )) ( resid 177 and name HG# ) 4.249 2.549 1.54 peak 70 weight 1.00000E+00 volume 1.61502E+06 ppm1 6.754 ppm2 0.584 !1
ASSI {77} (( resid 175 and name HE )) ( resid 177 and name HG# ) 4.713 2.913 0.943 peak 71 weight 1.00000E+00 volume 8.66704E+05 ppm1 6.751 ppm2 0.552
ASSI {78} (( resid 175 and name HE )) (( resid 175 and name HB1 )) 3.875 2.075 0.775 peak 72 weight 1.00000E+00 volume -9.34659E+05 ppm1 6.751 ppm2 0.187
ASSI {79} (( resid 175 and name HE )) (( resid 175 and name HG2 )) 4.466 2.666 0.893 peak 73 weight 1.00000E+00 volume -3.99373E+05 ppm1 6.752 ppm2 -0.631
!ASSI {80} (( resid 158 and name HE )) (( resid 131 and name HB1 )) 3.06 1.36 5.412 peak 33 weight 1.00000E+00 volume 3.85591E+06 ppm1 7.508 ppm2 1.697 !5
!OR {80} (( resid 158 and name HE )) ( resid 131 and name HD# )
!ASSI {81} (( resid 79 and name HE )) (( resid 80 and name HG )) 2.771 1.071 5.444 peak 80 weight 1.00000E+00 volume 6.99720E+06 ppm1 7.302 ppm2 1.756 !5
!ASSI {82} (( resid 148 and name HE )) ( resid 140 and name HE# ) 3.323 1.623 6.835 peak 83 weight 1.00000E+00 volume 4.70544E+06 ppm1 7.611 ppm2 6.625 !3
!ASSI {83} (( resid 158 and name HE )) ( resid 99 and name HD# ) 3.595 1.895 5.369 peak 29 weight 1.00000E+00 volume 2.93402E+06 ppm1 7.512 ppm2 6.686 !3
!ASSI {84} (( resid 158 and name HE )) (( resid 159 and name HB1 )) 3.142 1.442 5.468 peak 32 weight 1.00000E+00 volume 3.28935E+06 ppm1 7.514 ppm2 1.969 !3
ASSI {0} ( resid 11 and name HE# ) (( resid 15 and name HA )) 3.202 1.402 1.402 peak 687 weight 1.00000E+00 volume 5.02633E+06 ppm1 6.507 ppm2 3.182
ASSI {1} ( resid 67 and name HD# ) (( resid 14 and name HA )) 3.259 1.559 5.399 peak 305 weight 1.00000E+00 volume 4.35054E+06 ppm1 7.057 ppm2 3.947 !2
ASSI {2} (( resid 16 and name HZ )) (( resid 68 and name HA )) 3.109 1.308 1.308 peak 83 weight 1.00000E+00 volume 3.22547E+06 ppm1 6.861 ppm2 3.627
ASSI {3} ( resid 67 and name HD# ) (( resid 16 and name HA )) 2.873 1.173 6.154 peak 309 weight 1.00000E+00 volume 1.26769E+07 ppm1 7.053 ppm2 2.563 !2
ASSI {4} ( resid 16 and name HD# ) (( resid 16 and name HA )) 2.983 1.183 1.183 peak 366 weight 1.00000E+00 volume 9.15466E+06 ppm1 6.636 ppm2 2.580
ASSI {5} ( resid 16 and name HE# ) (( resid 66 and name HA )) 3.352 1.552 1.552 peak 377 weight 1.00000E+00 volume 3.44365E+06 ppm1 7.269 ppm2 4.799
ASSI {6} ( resid 16 and name HE# ) (( resid 68 and name HA )) 3.405 1.605 1.605 peak 411 weight 1.00000E+00 volume 3.02873E+06 ppm1 7.271 ppm2 3.629
ASSI {7} (( resid 16 and name HZ )) (( resid 66 and name HA )) 3.128 1.428 2.269 peak 650 weight 1.00000E+00 volume 3.05665E+06 ppm1 6.857 ppm2 4.784 !1
ASSI {8} (( resid 47 and name HH2 )) (( resid 25 and name HA )) 3.146 1.346 1.346 peak 293 weight 1.00000E+00 volume 2.91612E+06 ppm1 6.708 ppm2 4.911
ASSI {9} (( resid 55 and name HZ )) (( resid 28 and name HA )) 3.136 1.336 1.336 peak 227 weight 1.00000E+00 volume 2.99902E+06 ppm1 7.182 ppm2 3.641
ASSI {10} (( resid 31 and name HD2 )) (( resid 29 and name HA )) 2.848 1.148 3.258 peak 126 weight 1.00000E+00 volume 6.84333E+06 ppm1 7.135 ppm2 4.763 !2
ASSI {11} (( resid 30 and name HZ )) (( resid 81 and name HA )) 3.272 1.473 1.473 peak 509 weight 1.00000E+00 volume 2.09854E+06 ppm1 6.558 ppm2 3.842
ASSI {12} (( resid 31 and name HD2 )) (( resid 31 and name HA )) 2.796 1.096 1.616 peak 125 weight 1.00000E+00 volume 8.06129E+06 ppm1 7.133 ppm2 4.855 !1
ASSI {13} (( resid 73 and name HH2 )) (( resid 39 and name HA )) 3.103 1.403 4.783 peak 146 weight 1.00000E+00 volume 3.27119E+06 ppm1 6.703 ppm2 4.967 !2
ASSI {14} ( resid 67 and name HD# ) (( resid 42 and name HN )) 3.226 1.425 1.425 peak 298 weight 1.00000E+00 volume 4.73169E+06 ppm1 7.057 ppm2 9.261
ASSI {15} ( resid 55 and name HD# ) (( resid 55 and name HB2 )) 2.931 1.131 1.131 peak 555 weight 1.00000E+00 volume 1.06728E+07 ppm1 6.795 ppm2 2.968
OR {15} ( resid 55 and name HD# ) (( resid 55 and name HA ))
ASSI {16} ( resid 67 and name HD# ) (( resid 66 and name HA )) 3.067 1.267 1.267 peak 303 weight 1.00000E+00 volume 7.24434E+06 ppm1 7.052 ppm2 4.794
ASSI {17} ( resid 67 and name HD# ) (( resid 67 and name HA )) 3.023 1.223 1.223 peak 301 weight 1.00000E+00 volume 8.18580E+06 ppm1 7.048 ppm2 5.125
ASSI {18} ( resid 67 and name HD# ) (( resid 9 and name HA )) 3.309 1.609 5.94 peak 304 weight 1.00000E+00 volume 3.82771E+06 ppm1 7.048 ppm2 4.425 !2
ASSI {19} (( resid 87 and name HD2 )) (( resid 86 and name HA )) 2.966 1.166 1.166 peak 354 weight 1.00000E+00 volume 4.81555E+06 ppm1 7.177 ppm2 3.668
ASSI {20} (( resid 87 and name HD2 )) (( resid 88 and name HN )) 2.989 1.289 3.059 peak 350 weight 1.00000E+00 volume 4.50143E+06 ppm1 7.176 ppm2 8.704 !2
ASSI {21} (( resid 87 and name HD2 )) (( resid 87 and name HA )) 3.175 1.374 1.374 peak 353 weight 1.00000E+00 volume 2.70190E+06 ppm1 7.175 ppm2 4.671
ASSI {22} ( resid 94 and name HE# ) (( resid 94 and name HA )) 3.242 1.442 1.442 peak 1 weight 1.00000E+00 volume 4.53005E+06 ppm1 6.832 ppm2 4.510
ASSI {23} ( resid 94 and name HD# ) (( resid 94 and name HA )) 2.971 1.171 1.171 peak 181 weight 1.00000E+00 volume 9.50844E+06 ppm1 6.640 ppm2 4.501
ASSI {24} (( resid 122 and name HZ )) (( resid 109 and name HA )) 3.208 1.508 3.308 peak 66 weight 1.00000E+00 volume 2.47871E+06 ppm1 7.169 ppm2 4.583 !2
ASSI {25} ( resid 109 and name HD# ) (( resid 112 and name HN )) 3.305 1.605 6.425 peak 442 weight 1.00000E+00 volume 3.86936E+06 ppm1 7.007 ppm2 8.171 !2
ASSI {26} ( resid 109 and name HD# ) (( resid 98 and name HA )) 3.064 1.364 3.294 peak 446 weight 1.00000E+00 volume 7.28941E+06 ppm1 7.004 ppm2 4.787 !1
ASSI {27} ( resid 109 and name HE# ) (( resid 97 and name HA )) 3.458 1.758 5.298 peak 543 weight 1.00000E+00 volume 2.67567E+06 ppm1 6.944 ppm2 5.136 !2
ASSI {28} (( resid 109 and name HA )) ( resid 109 and name HE# ) 3.287 1.487 1.487 peak 545 weight 1.00000E+00 volume 4.04916E+06 ppm1 6.938 ppm2 4.586
ASSI {29} ( resid 109 and name HE# ) (( resid 122 and name HA )) 3.322 1.522 1.522 peak 546 weight 1.00000E+00 volume 3.70799E+06 ppm1 6.938 ppm2 4.395
ASSI {30} ( resid 94 and name HD# ) (( resid 113 and name HN )) 3.298 1.598 3.518 peak 179 weight 1.00000E+00 volume 3.93423E+06 ppm1 6.641 ppm2 8.432 !2
ASSI {31} (( resid 137 and name HZ2 )) (( resid 115 and name HN )) 2.909 1.209 2.159 peak 341 weight 1.00000E+00 volume 5.69713E+06 ppm1 7.076 ppm2 8.993 !1
ASSI {32} (( resid 137 and name HD1 )) (( resid 115 and name HN )) 2.811 1.111 4.661 peak 472 weight 1.00000E+00 volume 7.68027E+06 ppm1 6.895 ppm2 8.993 !2
ASSI {33} ( resid 145 and name HD# ) (( resid 115 and name HN )) 3.465 1.765 2.505 peak 566 weight 1.00000E+00 volume 2.63038E+06 ppm1 6.688 ppm2 8.976 !1
ASSI {34} (( resid 123 and name HE1 )) (( resid 120 and name HA )) 2.961 1.261 2.361 peak 562 weight 1.00000E+00 volume 4.89788E+06 ppm1 8.538 ppm2 3.897 !1
ASSI {35} (( resid 123 and name HD2 )) (( resid 121 and name HA )) 2.857 1.157 1.857 peak 254 weight 1.00000E+00 volume 6.65531E+06 ppm1 7.240 ppm2 3.855 !1
ASSI {36} (( resid 128 and name HD2 )) (( resid 127 and name HA )) 2.934 1.135 1.135 peak 95 weight 1.00000E+00 volume 5.27575E+06 ppm1 7.243 ppm2 4.404
ASSI {37} (( resid 163 and name HH2 )) (( resid 127 and name HN )) 3.335 1.635 2.595 peak 627 weight 1.00000E+00 volume 1.79724E+06 ppm1 6.502 ppm2 8.110 !1
ASSI {38} (( resid 163 and name HZ2 )) (( resid 128 and name HA )) 3.198 1.498 2.468 peak 324 weight 1.00000E+00 volume 2.54600E+06 ppm1 7.287 ppm2 4.727 !2
ASSI {39} (( resid 163 and name HH2 )) (( resid 128 and name HN )) 3.181 1.381 1.381 peak 626 weight 1.00000E+00 volume 2.65525E+06 ppm1 6.500 ppm2 7.950
ASSI {40} (( resid 163 and name HH2 )) (( resid 128 and name HA )) 3.128 1.328 1.328 peak 629 weight 1.00000E+00 volume 3.06332E+06 ppm1 6.505 ppm2 4.718
ASSI {41} (( resid 163 and name HZ3 )) (( resid 129 and name HA )) 2.934 1.135 1.135 peak 618 weight 1.00000E+00 volume 5.27513E+06 ppm1 6.469 ppm2 4.622
ASSI {42} (( resid 137 and name HH2 )) (( resid 175 and name HN )) 3.222 1.522 2.522 peak 332 weight 1.00000E+00 volume 2.38995E+06 ppm1 6.902 ppm2 8.471 !2
ASSI {43} (( resid 137 and name HZ2 )) (( resid 95 and name HA )) 2.928 1.228 3.658 peak 343 weight 1.00000E+00 volume 5.38056E+06 ppm1 7.076 ppm2 5.001 !3
ASSI {44} (( resid 137 and name HZ2 )) (( resid 94 and name HA )) 3.184 1.484 4.324 peak 344 weight 1.00000E+00 volume 2.63909E+06 ppm1 7.077 ppm2 4.501 !2
ASSI {45} (( resid 137 and name HE3 )) (( resid 137 and name HA )) 3.143 1.443 1.843 peak 461 weight 1.00000E+00 volume 2.94057E+06 ppm1 7.330 ppm2 5.329 !1
ASSI {46} ( resid 139 and name HD# ) (( resid 173 and name HA )) 3.143 1.443 2.243 peak 512 weight 1.00000E+00 volume 5.88709E+06 ppm1 6.164 ppm2 6.361 !1
ASSI {47} (( resid 139 and name HZ )) ( resid 139 and name HE# ) 2.994 1.193 1.193 peak 587 weight 1.00000E+00 volume 5.93435E+06 ppm1 6.257 ppm2 5.449
OR {47} (( resid 139 and name HZ )) (( resid 139 and name HA ))
ASSI {48} ( resid 145 and name HD# ) (( resid 144 and name HA )) 3.374 1.574 1.574 peak 569 weight 1.00000E+00 volume 3.26896E+06 ppm1 6.685 ppm2 3.145
ASSI {49} ( resid 145 and name HE# ) (( resid 173 and name HN )) 3.0 1.2 1.2 peak 43 weight 1.00000E+00 volume 8.72098E+06 ppm1 6.714 ppm2 8.942
ASSI {50} ( resid 145 and name HE# ) (( resid 174 and name HA )) 3.389 1.59 1.59 peak 44 weight 1.00000E+00 volume 3.14600E+06 ppm1 6.715 ppm2 5.245
ASSI {51} ( resid 145 and name HE# ) (( resid 146 and name HA )) 2.947 1.247 5.007 peak 45 weight 1.00000E+00 volume 1.01936E+07 ppm1 6.707 ppm2 4.804 !1
ASSI {52} ( resid 150 and name HE# ) (( resid 146 and name HA )) 2.992 1.292 5.802 peak 210 weight 1.00000E+00 volume 8.92147E+06 ppm1 6.721 ppm2 4.806 !2
ASSI {53} ( resid 150 and name HE# ) (( resid 165 and name HA )) 2.862 1.062 1.062 peak 211 weight 1.00000E+00 volume 1.31534E+07 ppm1 6.720 ppm2 4.514
ASSI {54} (( resid 163 and name HE3 )) (( resid 163 and name HA )) 3.296 1.497 1.497 peak 32 weight 1.00000E+00 volume 1.97689E+06 ppm1 7.091 ppm2 5.315
ASSI {55} (( resid 163 and name HA )) (( resid 163 and name HD1 )) 3.241 1.441 1.441 peak 279 weight 1.00000E+00 volume 2.27430E+06 ppm1 6.216 ppm2 5.315
ASSI {56} (( resid 163 and name HZ2 )) (( resid 168 and name HA )) 3.016 1.216 1.216 peak 323 weight 1.00000E+00 volume 4.17420E+06 ppm1 7.286 ppm2 4.600
ASSI {57} ( resid 173 and name HD# ) (( resid 173 and name HA )) 3.357 1.557 1.557 peak 232 weight 1.00000E+00 volume 3.40833E+06 ppm1 6.985 ppm2 6.367
ASSI {58} (( resid 98 and name HA )) ( resid 173 and name HE# ) 3.446 1.746 3.666 peak 378 weight 1.00000E+00 volume 2.75021E+06 ppm1 7.251 ppm2 4.803 !2
ASSI {59} ( resid 94 and name HE# ) (( resid 176 and name HN )) 3.185 1.385 1.385 peak 6 weight 1.00000E+00 volume 5.26783E+06 ppm1 6.842 ppm2 7.864
!ASSI {60} ( resid 94 and name HD# ) (( resid 114 and name HA )) 3.354 1.654 4.924 peak 182 weight 1.00000E+00 volume 3.42808E+06 ppm1 6.633 ppm2 4.771 !3
!ASSI {61} ( resid 11 and name HD# ) (( resid 78 and name HA )) 3.414 1.714 6.094 peak 666 weight 1.00000E+00 volume 2.96715E+06 ppm1 6.599 ppm2 4.484 !3
!ASSI {62} ( resid 21 and name HE# ) (( resid 34 and name HA )) 3.219 1.519 5.539 peak 421 weight 1.00000E+00 volume 4.81186E+06 ppm1 6.426 ppm2 4.802 !2
!ASSI {63} ( resid 67 and name HD# ) (( resid 63 and name HA )) 3.175 1.475 5.144 peak 302 weight 1.00000E+00 volume 5.40467E+06 ppm1 7.049 ppm2 4.978 !3
!ASSI {64} ( resid 21 and name HD# ) (( resid 10 and name HA )) 3.171 1.471 5.182 peak 406 weight 1.00000E+00 volume 5.45377E+06 ppm1 6.338 ppm2 4.616 !3
!ASSI {65} ( resid 122 and name HD# ) (( resid 100 and name HA )) 3.048 1.348 5.748 peak 638 weight 1.00000E+00 volume 7.62018E+06 ppm1 6.587 ppm2 4.358 !3
!ASSI {66} (( resid 128 and name HD2 )) (( resid 104 and name HN )) 3.051 1.351 6.361 peak 91 weight 1.00000E+00 volume 3.78007E+06 ppm1 7.240 ppm2 7.924 !2
!ASSI {67} (( resid 124 and name HA )) (( resid 128 and name HE1 )) 2.682 0.982 7.622 peak 198 weight 1.00000E+00 volume 1.16977E+07 ppm1 8.560 ppm2 4.805 !3
!ASSI {68} ( resid 58 and name HD# ) (( resid 146 and name HA )) 3.327 1.627 7.516 peak 264 weight 1.00000E+00 volume 3.67048E+06 ppm1 7.205 ppm2 4.816 !3
!ASSI {69} (( resid 173 and name HZ )) (( resid 117 and name HN )) 2.658 0.958 7.448 peak 521 weight 1.00000E+00 volume 1.26887E+07 ppm1 7.048 ppm2 7.193 !2
!ASSI {70} (( resid 137 and name HD1 )) (( resid 98 and name HA )) 3.018 1.318 7.187 peak 474 weight 1.00000E+00 volume 4.15257E+06 ppm1 6.896 ppm2 4.806 !2
ASSI {0} ( resid 11 and name HD# ) (( resid 10 and name HB1 )) 3.127 1.427 2.237 peak 671 weight 1.00000E+00 volume 6.13105E+06 ppm1 6.597 ppm2 2.528 !1
ASSI {1} ( resid 11 and name HE# ) (( resid 10 and name HB1 )) 3.12 1.42 2.63 peak 691 weight 1.00000E+00 volume 6.25297E+06 ppm1 6.507 ppm2 2.516 !1
ASSI {2} ( resid 11 and name HD# ) ( resid 30 and name HE# ) 3.616 1.916 4.286 peak 482 weight 1.00000E+00 volume 3.73171E+06 ppm1 6.113 ppm2 6.587 !3
ASSI {3} ( resid 11 and name HD# ) (( resid 15 and name HD22)) 3.006 1.306 3.326 peak 658 weight 1.00000E+00 volume 8.59137E+06 ppm1 6.598 ppm2 6.792 !1
ASSI {4} ( resid 11 and name HD# ) (( resid 15 and name HD21)) 3.405 1.705 2.456 peak 661 weight 1.00000E+00 volume 3.02639E+06 ppm1 6.592 ppm2 7.534 !1
ASSI {5} ( resid 11 and name HD# ) (( resid 13 and name HB1 )) 3.046 1.346 3.026 peak 670 weight 1.00000E+00 volume 7.67665E+06 ppm1 6.596 ppm2 2.852 !1
ASSI {6} ( resid 11 and name HD# ) (( resid 20 and name HB1 )) 2.95 1.15 1.15 peak 673 weight 1.00000E+00 volume 1.01094E+07 ppm1 6.597 ppm2 2.215
ASSI {7} ( resid 11 and name HD# ) (( resid 20 and name HG1 )) 3.341 1.541 1.541 peak 674 weight 1.00000E+00 volume 3.54415E+06 ppm1 6.592 ppm2 2.050
ASSI {8} ( resid 11 and name HE# ) ( resid 11 and name HD# ) 2.594 0.794 0.794 peak 678 weight 1.00000E+00 volume 6.34385E+07 ppm1 6.507 ppm2 6.606
ASSI {9} ( resid 11 and name HE# ) (( resid 67 and name HB1 )) 3.236 1.536 3.376 peak 685 weight 1.00000E+00 volume 4.61437E+06 ppm1 6.511 ppm2 3.810 !2
ASSI {10} ( resid 11 and name HE# ) (( resid 17 and name HG2 )) 3.036 1.336 3.436 peak 690 weight 1.00000E+00 volume 7.88226E+06 ppm1 6.510 ppm2 2.396 !1
ASSI {11} ( resid 11 and name HE# ) (( resid 41 and name HB1 )) 3.372 1.572 1.572 peak 693 weight 1.00000E+00 volume 3.28378E+06 ppm1 6.506 ppm2 1.766
ASSI {12} (( resid 16 and name HZ )) ( resid 66 and name HB# ) 2.663 0.963 2.283 peak 88 weight 1.00000E+00 volume 1.24764E+07 ppm1 6.858 ppm2 1.965 !2
ASSI {13} ( resid 16 and name HD# ) (( resid 67 and name HB1 )) 3.36 1.66 3.97 peak 363 weight 1.00000E+00 volume 3.38279E+06 ppm1 6.642 ppm2 3.787 !2
ASSI {14} (( resid 16 and name HB2 )) ( resid 16 and name HD# ) 2.916 1.116 1.116 peak 364 weight 1.00000E+00 volume 1.11571E+07 ppm1 6.636 ppm2 2.970
ASSI {15} (( resid 16 and name HB1 )) ( resid 16 and name HD# ) 2.895 1.095 1.095 peak 367 weight 1.00000E+00 volume 1.18691E+07 ppm1 6.635 ppm2 2.078
ASSI {16} (( resid 16 and name HZ )) ( resid 16 and name HE# ) 2.789 0.989 0.989 peak 409 weight 1.00000E+00 volume 1.64942E+07 ppm1 7.273 ppm2 6.856
ASSI {17} ( resid 16 and name HD# ) ( resid 16 and name HE# ) 2.818 1.018 1.018 peak 410 weight 1.00000E+00 volume 3.00903E+07 ppm1 7.273 ppm2 6.637
ASSI {18} (( resid 67 and name HB1 )) ( resid 16 and name HE# ) 3.237 1.537 3.057 peak 412 weight 1.00000E+00 volume 4.59765E+06 ppm1 7.278 ppm2 3.811 !1
ASSI {19} (( resid 16 and name HZ )) ( resid 16 and name HD# ) 3.159 1.358 1.358 peak 648 weight 1.00000E+00 volume 5.64200E+06 ppm1 6.863 ppm2 6.642
ASSI {20} ( resid 21 and name HD# ) ( resid 21 and name HE# ) 2.865 1.065 1.065 peak 418 weight 1.00000E+00 volume 2.59985E+07 ppm1 6.431 ppm2 6.329
ASSI {21} ( resid 21 and name HE# ) (( resid 23 and name HB1 )) 3.268 1.568 4.138 peak 423 weight 1.00000E+00 volume 4.24338E+06 ppm1 6.422 ppm2 2.835 !2
ASSI {22} (( resid 55 and name HZ )) ( resid 26 and name HB# ) 3.127 1.427 2.617 peak 228 weight 1.00000E+00 volume 3.07003E+06 ppm1 7.182 ppm2 2.877 !1
ASSI {23} ( resid 30 and name HD# ) ( resid 27 and name HB# ) 3.493 1.693 1.693 peak 107 weight 1.00000E+00 volume 2.46083E+06 ppm1 6.863 ppm2 3.487
ASSI {24} (( resid 55 and name HZ )) ( resid 28 and name HB# ) 3.237 1.537 2.497 peak 229 weight 1.00000E+00 volume 6.90238E+06 ppm1 7.177 ppm2 1.381 !1
ASSI {25} ( resid 30 and name HD# ) (( resid 30 and name HZ )) 2.992 1.192 1.192 peak 103 weight 1.00000E+00 volume 8.92169E+06 ppm1 6.853 ppm2 6.572
ASSI {26} ( resid 30 and name HD# ) (( resid 30 and name HB1 )) 3.094 1.294 1.294 peak 108 weight 1.00000E+00 volume 6.71878E+06 ppm1 6.853 ppm2 2.880
ASSI {27} ( resid 30 and name HD# ) (( resid 34 and name HG )) 3.42 1.62 1.62 peak 110 weight 1.00000E+00 volume 2.92020E+06 ppm1 6.848 ppm2 1.651
ASSI {28} ( resid 30 and name HE# ) (( resid 83 and name HB1 )) 3.492 1.692 1.692 peak 483 weight 1.00000E+00 volume 2.46631E+06 ppm1 6.133 ppm2 3.725
ASSI {29} (( resid 30 and name HZ )) ( resid 30 and name HE# ) 3.333 1.534 1.534 peak 508 weight 1.00000E+00 volume 3.60704E+06 ppm1 6.558 ppm2 6.117
ASSI {30} (( resid 30 and name HZ )) ( resid 34 and name HD2#) 3.636 1.936 2.756 peak 511 weight 1.00000E+00 volume 2.68081E+06 ppm1 6.552 ppm2 0.648 !1
ASSI {31} (( resid 31 and name HD2 )) (( resid 31 and name HE1 )) 3.248 1.448 1.448 peak 124 weight 1.00000E+00 volume 2.23509E+06 ppm1 7.133 ppm2 8.438
ASSI {32} (( resid 31 and name HD2 )) (( resid 31 and name HB1 )) 2.691 0.891 0.891 peak 127 weight 1.00000E+00 volume 1.13349E+07 ppm1 7.135 ppm2 3.657
ASSI {33} (( resid 31 and name HD2 )) ( resid 32 and name HG2#) 3.456 1.656 1.656 peak 129 weight 1.00000E+00 volume 4.02906E+06 ppm1 7.131 ppm2 0.548
ASSI {34} ( resid 33 and name HD# ) (( resid 33 and name HB1 )) 3.155 1.356 1.356 peak 160 weight 1.00000E+00 volume 5.68512E+06 ppm1 7.006 ppm2 2.550
ASSI {35} ( resid 33 and name HD# ) ( resid 34 and name HD2#) 3.716 2.016 2.566 peak 163 weight 1.00000E+00 volume 4.50995E+06 ppm1 6.999 ppm2 0.661 !1
ASSI {36} ( resid 67 and name HD# ) (( resid 40 and name HB )) 3.165 1.365 1.365 peak 313 weight 1.00000E+00 volume 5.54700E+06 ppm1 7.057 ppm2 1.179
ASSI {37} ( resid 67 and name HD# ) ( resid 40 and name HG2#) 3.655 1.855 1.855 peak 316 weight 1.00000E+00 volume 5.13796E+06 ppm1 7.058 ppm2 0.270
ASSI {38} (( resid 47 and name HD1 )) ( resid 42 and name HG1#) 3.025 1.225 1.225 peak 373 weight 1.00000E+00 volume 1.21884E+07 ppm1 7.011 ppm2 1.157
ASSI {39} (( resid 47 and name HD1 )) (( resid 47 and name HE3 )) 3.123 1.323 1.323 peak 113 weight 1.00000E+00 volume 3.10895E+06 ppm1 7.207 ppm2 6.990
OR {39} (( resid 47 and name HZ2 )) (( resid 47 and name HE3 ))
ASSI {40} (( resid 47 and name HE3 )) (( resid 47 and name HE1 )) 3.248 1.548 2.219 peak 114 weight 1.00000E+00 volume 2.23173E+06 ppm1 7.208 ppm2 9.539 !1
ASSI {41} (( resid 47 and name HB2 )) (( resid 47 and name HE3 )) 3.004 1.204 1.204 peak 117 weight 1.00000E+00 volume 4.31699E+06 ppm1 7.216 ppm2 2.945
ASSI {42} (( resid 47 and name HE3 )) ( resid 48 and name HB# ) 3.528 1.728 1.728 peak 120 weight 1.00000E+00 volume 3.41112E+06 ppm1 7.215 ppm2 1.077
ASSI {43} (( resid 47 and name HH2 )) (( resid 47 and name HZ3 )) 2.937 1.137 1.137 peak 289 weight 1.00000E+00 volume 5.24157E+06 ppm1 6.705 ppm2 6.839
ASSI {44} (( resid 47 and name HH2 )) ( resid 8 and name HG2#) 3.7 1.9 1.9 peak 295 weight 1.00000E+00 volume 2.33102E+06 ppm1 6.702 ppm2 -0.447
ASSI {45} (( resid 47 and name HD1 )) (( resid 47 and name HE1 )) 3.072 1.272 1.272 peak 370 weight 1.00000E+00 volume 3.56493E+06 ppm1 7.006 ppm2 9.546
ASSI {46} (( resid 47 and name HD1 )) (( resid 47 and name HB1 )) 3.149 1.349 1.349 peak 372 weight 1.00000E+00 volume 2.89312E+06 ppm1 7.005 ppm2 2.687
ASSI {47} (( resid 47 and name HE3 )) (( resid 47 and name HZ3 )) 3.011 1.212 1.212 peak 536 weight 1.00000E+00 volume 4.22322E+06 ppm1 6.859 ppm2 7.210
ASSI {48} (( resid 47 and name HZ2 )) (( resid 47 and name HH2 )) 2.831 1.031 1.031 peak 579 weight 1.00000E+00 volume 7.22239E+06 ppm1 7.002 ppm2 6.716
ASSI {49} (( resid 47 and name HZ2 )) (( resid 6 and name HB )) 3.19 1.49 2.29 peak 583 weight 1.00000E+00 volume 2.59376E+06 ppm1 7.007 ppm2 4.091 !1
ASSI {50} ( resid 50 and name HD# ) (( resid 50 and name HB1 )) 3.259 1.459 1.459 peak 653 weight 1.00000E+00 volume 4.34141E+06 ppm1 6.756 ppm2 3.335
ASSI {51} ( resid 50 and name HD# ) (( resid 53 and name HB1 )) 3.458 1.758 4.919 peak 657 weight 1.00000E+00 volume 2.67227E+06 ppm1 6.753 ppm2 1.612 !1
ASSI {52} ( resid 58 and name HE# ) (( resid 51 and name HG1 )) 3.242 1.542 3.922 peak 607 weight 1.00000E+00 volume 4.53615E+06 ppm1 6.830 ppm2 2.003 !3
ASSI {53} (( resid 55 and name HZ )) ( resid 55 and name HE# ) 2.739 0.939 0.939 peak 425 weight 1.00000E+00 volume 1.93446E+07 ppm1 7.381 ppm2 7.179
ASSI {54} (( resid 55 and name HZ )) ( resid 55 and name HD# ) 3.161 1.361 1.361 peak 554 weight 1.00000E+00 volume 5.60984E+06 ppm1 6.793 ppm2 7.167
ASSI {55} ( resid 55 and name HD# ) (( resid 55 and name HB1 )) 3.186 1.386 1.386 peak 556 weight 1.00000E+00 volume 5.24496E+06 ppm1 6.803 ppm2 1.744
ASSI {56} ( resid 58 and name HE# ) ( resid 58 and name HD# ) 2.532 0.732 0.732 peak 263 weight 1.00000E+00 volume 7.92995E+07 ppm1 7.210 ppm2 6.832
ASSI {57} ( resid 58 and name HD# ) ( resid 76 and name HD2#) 3.758 2.058 2.528 peak 271 weight 1.00000E+00 volume 4.12294E+06 ppm1 7.214 ppm2 0.612 !1
ASSI {58} ( resid 58 and name HE# ) ( resid 58 and name HB# ) 3.0 1.2 1.2 peak 603 weight 1.00000E+00 volume 8.71210E+06 ppm1 6.829 ppm2 2.877
ASSI {59} ( resid 58 and name HE# ) (( resid 76 and name HB2 )) 2.979 1.279 1.729 peak 610 weight 1.00000E+00 volume 9.28567E+06 ppm1 6.829 ppm2 1.472 !1
ASSI {60} ( resid 58 and name HE# ) (( resid 76 and name HB1 )) 3.23 1.43 1.43 peak 611 weight 1.00000E+00 volume 4.68385E+06 ppm1 6.827 ppm2 1.282
ASSI {61} ( resid 58 and name HE# ) ( resid 76 and name HD1#) 3.448 1.648 1.648 peak 612 weight 1.00000E+00 volume 8.20583E+06 ppm1 6.827 ppm2 0.745
ASSI {62} ( resid 58 and name HE# ) ( resid 76 and name HD2#) 3.293 1.493 1.493 peak 613 weight 1.00000E+00 volume 1.19685E+07 ppm1 6.828 ppm2 0.593
ASSI {63} (( resid 73 and name HZ2 )) (( resid 60 and name HB1 )) 3.068 1.368 3.398 peak 151 weight 1.00000E+00 volume 3.60520E+06 ppm1 7.291 ppm2 2.350 !2
ASSI {64} ( resid 67 and name HD# ) ( resid 62 and name HB# ) 3.226 1.426 1.426 peak 312 weight 1.00000E+00 volume 4.72787E+06 ppm1 7.049 ppm2 1.395
ASSI {65} ( resid 67 and name HD# ) ( resid 62 and name HD2#) 3.739 1.938 1.938 peak 317 weight 1.00000E+00 volume 4.29443E+06 ppm1 7.058 ppm2 0.322
ASSI {66} ( resid 67 and name HD# ) ( resid 62 and name HD1#) 3.712 1.912 1.912 peak 318 weight 1.00000E+00 volume 4.54361E+06 ppm1 7.055 ppm2 -0.257
ASSI {67} ( resid 67 and name HE# ) (( resid 73 and name HD1 )) 3.473 1.773 3.063 peak 21 weight 1.00000E+00 volume 2.58177E+06 ppm1 6.046 ppm2 6.877 !1
ASSI {68} ( resid 67 and name HD# ) ( resid 72 and name HG# ) 3.061 1.26 1.26 peak 311 weight 1.00000E+00 volume 7.35919E+06 ppm1 7.051 ppm2 1.887
ASSI {69} (( resid 73 and name HH2 )) ( resid 80 and name HD2#) 3.637 1.837 1.837 peak 147 weight 1.00000E+00 volume 2.67251E+06 ppm1 6.700 ppm2 1.194
ASSI {70} (( resid 73 and name HZ2 )) (( resid 73 and name HH2 )) 2.712 0.912 0.912 peak 150 weight 1.00000E+00 volume 1.05868E+07 ppm1 7.286 ppm2 6.697
ASSI {71} (( resid 73 and name HZ2 )) ( resid 80 and name HD2#) 3.505 1.705 1.705 peak 153 weight 1.00000E+00 volume 3.59542E+06 ppm1 7.291 ppm2 1.204
ASSI {72} (( resid 73 and name HZ2 )) ( resid 80 and name HD1#) 3.253 1.453 1.453 peak 154 weight 1.00000E+00 volume 6.62560E+06 ppm1 7.288 ppm2 0.857
ASSI {73} (( resid 87 and name HE1 )) ( resid 85 and name HB# ) 3.227 1.427 1.427 peak 534 weight 1.00000E+00 volume 7.07804E+06 ppm1 8.484 ppm2 0.147
ASSI {74} (( resid 87 and name HD2 )) ( resid 87 and name HB# ) 2.575 0.7745 0.7745 peak 355 weight 1.00000E+00 volume 1.69806E+07 ppm1 7.175 ppm2 3.059
ASSI {75} (( resid 87 and name HE1 )) (( resid 87 and name HD2 )) 3.228 1.428 1.428 peak 530 weight 1.00000E+00 volume 2.35713E+06 ppm1 8.480 ppm2 7.156
ASSI {76} ( resid 94 and name HE# ) (( resid 89 and name HD1 )) 3.375 1.675 2.765 peak 10 weight 1.00000E+00 volume 3.25858E+06 ppm1 6.844 ppm2 3.611 !1
ASSI {77} ( resid 94 and name HD# ) (( resid 89 and name HD1 )) 3.309 1.609 4.76 peak 184 weight 1.00000E+00 volume 3.82794E+06 ppm1 6.641 ppm2 3.606 !2
ASSI {78} ( resid 94 and name HE# ) (( resid 93 and name HB1 )) 3.421 1.721 4.331 peak 14 weight 1.00000E+00 volume 2.91675E+06 ppm1 6.818 ppm2 1.970 !2
ASSI {79} ( resid 94 and name HD# ) (( resid 93 and name HB1 )) 3.393 1.693 3.213 peak 188 weight 1.00000E+00 volume 3.11939E+06 ppm1 6.649 ppm2 1.956 !2
ASSI {80} ( resid 94 and name HD# ) ( resid 94 and name HE# ) 2.618 0.818 0.818 peak 2 weight 1.00000E+00 volume 5.82893E+07 ppm1 6.834 ppm2 6.649
ASSI {81} (( resid 104 and name HZ )) ( resid 104 and name HE# ) 2.741 0.941 0.941 peak 79 weight 1.00000E+00 volume 1.92652E+07 ppm1 6.883 ppm2 7.245
ASSI {82} (( resid 104 and name HZ )) ( resid 99 and name HB# ) 3.207 1.507 3.657 peak 84 weight 1.00000E+00 volume 2.48241E+06 ppm1 6.900 ppm2 3.369 !2
ASSI {83} (( resid 104 and name HZ )) (( resid 104 and name HB1 )) 2.685 0.985 3.256 peak 87 weight 1.00000E+00 volume 1.15554E+07 ppm1 6.886 ppm2 2.077 !1
ASSI {84} ( resid 104 and name HE# ) (( resid 104 and name HB1 )) 3.051 1.351 1.682 peak 437 weight 1.00000E+00 volume 7.55044E+06 ppm1 7.230 ppm2 2.067 !1
ASSI {85} ( resid 109 and name HD# ) (( resid 107 and name HG2 )) 3.073 1.373 2.173 peak 453 weight 1.00000E+00 volume 7.11126E+06 ppm1 7.004 ppm2 1.855 !1
OR {85} ( resid 109 and name HD# ) (( resid 107 and name HB2 ))
ASSI {86} ( resid 109 and name HE# ) (( resid 107 and name HG2 )) 2.938 1.138 1.138 peak 551 weight 1.00000E+00 volume 1.04593E+07 ppm1 6.938 ppm2 1.853
OR {86} ( resid 109 and name HE# ) (( resid 107 and name HB2 ))
ASSI {87} ( resid 109 and name HD# ) ( resid 173 and name HE# ) 2.897 1.197 3.927 peak 375 weight 1.00000E+00 volume 2.36237E+07 ppm1 7.251 ppm2 7.025 !2
ASSI {88} ( resid 109 and name HD# ) ( resid 122 and name HD# ) 3.266 1.466 1.466 peak 439 weight 1.00000E+00 volume 8.53852E+06 ppm1 7.005 ppm2 6.576
ASSI {89} (( resid 122 and name HZ )) ( resid 109 and name HD# ) 2.994 1.294 2.573 peak 440 weight 1.00000E+00 volume 8.90528E+06 ppm1 7.009 ppm2 7.169 !2
ASSI {90} ( resid 109 and name HD# ) ( resid 122 and name HE# ) 3.285 1.486 1.486 peak 441 weight 1.00000E+00 volume 8.12619E+06 ppm1 7.007 ppm2 7.325
ASSI {91} ( resid 109 and name HD# ) (( resid 122 and name HB1 )) 3.07 1.27 1.27 peak 449 weight 1.00000E+00 volume 7.16280E+06 ppm1 7.004 ppm2 2.794
ASSI {92} ( resid 109 and name HD# ) (( resid 109 and name HB2 )) 2.777 0.9775 0.9775 peak 454 weight 1.00000E+00 volume 1.71046E+07 ppm1 7.002 ppm2 1.708
ASSI {93} ( resid 109 and name HD# ) (( resid 98 and name HG12)) 3.072 1.272 1.272 peak 455 weight 1.00000E+00 volume 7.12969E+06 ppm1 7.004 ppm2 1.369
ASSI {94} ( resid 109 and name HD# ) (( resid 98 and name HG11)) 3.099 1.299 1.299 peak 456 weight 1.00000E+00 volume 6.62687E+06 ppm1 7.005 ppm2 0.733
ASSI {95} ( resid 109 and name HD# ) ( resid 127 and name HD1#) 3.439 1.739 2.139 peak 457 weight 1.00000E+00 volume 8.39874E+06 ppm1 7.006 ppm2 0.347 !1
ASSI {96} ( resid 109 and name HD# ) ( resid 109 and name HE# ) 2.4 0.6 0.6 peak 539 weight 1.00000E+00 volume 1.31636E+08 ppm1 6.940 ppm2 7.023
ASSI {97} ( resid 109 and name HE# ) ( resid 122 and name HD# ) 3.354 1.554 1.554 peak 542 weight 1.00000E+00 volume 6.86902E+06 ppm1 6.937 ppm2 6.591
ASSI {98} (( resid 110 and name HG1 )) ( resid 122 and name HE# ) 3.213 1.513 3.803 peak 398 weight 1.00000E+00 volume 4.88118E+06 ppm1 7.335 ppm2 2.023 !2
OR {98} (( resid 110 and name HB1 )) ( resid 122 and name HE# )
ASSI {99} ( resid 111 and name HG2#) (( resid 137 and name HH2 )) 3.462 1.762 2.242 peak 335 weight 1.00000E+00 volume 3.97546E+06 ppm1 6.913 ppm2 1.491 !1
ASSI {100} (( resid 137 and name HZ2 )) ( resid 111 and name HG2#) 3.494 1.794 3.464 peak 347 weight 1.00000E+00 volume 3.68642E+06 ppm1 7.079 ppm2 1.487 !2
ASSI {101} (( resid 173 and name HZ )) (( resid 115 and name HB2 )) 3.28 1.48 1.48 peak 524 weight 1.00000E+00 volume 2.06003E+06 ppm1 7.048 ppm2 2.364
ASSI {102} ( resid 173 and name HD# ) ( resid 118 and name HD1#) 3.599 1.799 1.799 peak 242 weight 1.00000E+00 volume 5.81632E+06 ppm1 6.985 ppm2 0.652
ASSI {103} ( resid 122 and name HD# ) ( resid 118 and name HG2#) 3.232 1.432 1.432 peak 645 weight 1.00000E+00 volume 6.97951E+06 ppm1 6.587 ppm2 1.030
OR {103} (( resid 118 and name HG11)) ( resid 122 and name HD# )
ASSI {104} (( resid 122 and name HZ )) (( resid 121 and name HB1 )) 2.763 1.063 1.802 peak 70 weight 1.00000E+00 volume 8.96911E+06 ppm1 7.165 ppm2 1.518 !1
OR {104} (( resid 122 and name HZ )) (( resid 121 and name HG2 ))
ASSI {105} (( resid 122 and name HZ )) ( resid 122 and name HE# ) 2.555 0.7555 0.7555 peak 60 weight 1.00000E+00 volume 3.63959E+07 ppm1 7.159 ppm2 7.330
ASSI {106} ( resid 122 and name HD# ) ( resid 122 and name HE# ) 2.848 1.048 1.048 peak 391 weight 1.00000E+00 volume 2.74121E+07 ppm1 7.342 ppm2 6.592
ASSI {107} (( resid 122 and name HB1 )) ( resid 122 and name HE# ) 3.232 1.432 1.432 peak 395 weight 1.00000E+00 volume 4.65395E+06 ppm1 7.330 ppm2 2.798
ASSI {108} ( resid 98 and name HD1#) ( resid 122 and name HE# ) 3.783 1.983 1.983 peak 401 weight 1.00000E+00 volume 3.91098E+06 ppm1 7.342 ppm2 0.302
ASSI {109} (( resid 122 and name HZ )) ( resid 122 and name HD# ) 2.968 1.167 1.167 peak 636 weight 1.00000E+00 volume 9.58871E+06 ppm1 6.590 ppm2 7.153
ASSI {110} ( resid 173 and name HD# ) ( resid 122 and name HD# ) 3.309 1.609 3.269 peak 637 weight 1.00000E+00 volume 7.65966E+06 ppm1 6.595 ppm2 6.985 !2
ASSI {111} (( resid 127 and name HG11)) ( resid 122 and name HD# ) 3.297 1.597 3.567 peak 646 weight 1.00000E+00 volume 3.94654E+06 ppm1 6.590 ppm2 0.850 !2
ASSI {112} (( resid 123 and name HE1 )) ( resid 123 and name HB# ) 3.242 1.442 1.442 peak 563 weight 1.00000E+00 volume 2.26875E+06 ppm1 8.537 ppm2 3.475
ASSI {113} (( resid 128 and name HD2 )) (( resid 124 and name HB1 )) 2.83 1.13 4.42 peak 99 weight 1.00000E+00 volume 7.25519E+06 ppm1 7.241 ppm2 2.183 !2
ASSI {114} (( resid 127 and name HG11)) ( resid 173 and name HD# ) 3.362 1.662 3.552 peak 241 weight 1.00000E+00 volume 3.36376E+06 ppm1 6.999 ppm2 0.851 !2
ASSI {115} (( resid 128 and name HD2 )) (( resid 128 and name HB2 )) 2.986 1.186 1.186 peak 97 weight 1.00000E+00 volume 4.55058E+06 ppm1 7.243 ppm2 3.150
ASSI {116} (( resid 128 and name HD2 )) ( resid 168 and name HG# ) 2.876 1.176 2.816 peak 101 weight 1.00000E+00 volume 6.29686E+06 ppm1 7.244 ppm2 1.679 !2
ASSI {117} (( resid 128 and name HD2 )) (( resid 128 and name HE1 )) 3.246 1.446 1.446 peak 196 weight 1.00000E+00 volume 2.24434E+06 ppm1 8.558 ppm2 7.247
ASSI {118} (( resid 128 and name HE1 )) (( resid 168 and name HB1 )) 2.662 0.962 1.692 peak 201 weight 1.00000E+00 volume 1.24933E+07 ppm1 8.559 ppm2 1.647 !1
ASSI {119} (( resid 130 and name HB1 )) (( resid 139 and name HZ )) 3.182 1.382 1.382 peak 588 weight 1.00000E+00 volume 2.65410E+06 ppm1 6.247 ppm2 3.062
ASSI {120} (( resid 163 and name HZ3 )) (( resid 130 and name HB1 )) 3.194 1.494 1.974 peak 621 weight 1.00000E+00 volume 2.56733E+06 ppm1 6.480 ppm2 3.056 !1
ASSI {121} (( resid 135 and name HA1 )) ( resid 94 and name HE# ) 3.283 1.483 1.483 peak 11 weight 1.00000E+00 volume 4.08780E+06 ppm1 6.832 ppm2 3.248
ASSI {122} ( resid 94 and name HD# ) (( resid 135 and name HA1 )) 3.267 1.467 1.467 peak 185 weight 1.00000E+00 volume 4.25761E+06 ppm1 6.636 ppm2 3.233
ASSI {123} ( resid 94 and name HE# ) ( resid 136 and name HG# ) 3.649 1.849 1.849 peak 17 weight 1.00000E+00 volume 5.21150E+06 ppm1 6.834 ppm2 0.945
ASSI {124} ( resid 94 and name HD# ) (( resid 137 and name HE1 )) 3.404 1.704 3.414 peak 180 weight 1.00000E+00 volume 3.03820E+06 ppm1 6.647 ppm2 9.089 !1
ASSI {125} ( resid 173 and name HD# ) (( resid 137 and name HZ3 )) 2.751 1.051 3.431 peak 230 weight 1.00000E+00 volume 1.86047E+07 ppm1 6.983 ppm2 7.288 !1
ASSI {126} (( resid 137 and name HZ2 )) (( resid 137 and name HH2 )) 2.712 0.912 0.912 peak 330 weight 1.00000E+00 volume 1.05847E+07 ppm1 6.906 ppm2 7.075
ASSI {127} ( resid 96 and name HG2#) (( resid 137 and name HH2 )) 3.588 1.788 1.788 peak 336 weight 1.00000E+00 volume 2.97227E+06 ppm1 6.909 ppm2 -0.443
ASSI {128} (( resid 137 and name HZ2 )) ( resid 173 and name HE# ) 3.289 1.489 1.489 peak 337 weight 1.00000E+00 volume 4.02686E+06 ppm1 7.072 ppm2 7.261
ASSI {129} (( resid 137 and name HZ2 )) (( resid 137 and name HE1 )) 2.947 1.147 1.147 peak 340 weight 1.00000E+00 volume 5.08687E+06 ppm1 7.076 ppm2 9.063
ASSI {130} (( resid 137 and name HZ2 )) (( resid 94 and name HB1 )) 2.841 1.141 2.391 peak 345 weight 1.00000E+00 volume 7.01813E+06 ppm1 7.075 ppm2 2.702 !1
ASSI {131} (( resid 137 and name HZ2 )) (( resid 96 and name HG11)) 3.255 1.555 4.565 peak 348 weight 1.00000E+00 volume 2.19448E+06 ppm1 7.062 ppm2 0.874 !2
ASSI {132} (( resid 137 and name HZ2 )) ( resid 96 and name HG2#) 3.495 1.696 1.696 peak 349 weight 1.00000E+00 volume 3.67166E+06 ppm1 7.078 ppm2 -0.431
ASSI {133} (( resid 137 and name HE3 )) (( resid 173 and name HB1 )) 3.066 1.366 4.715 peak 463 weight 1.00000E+00 volume 3.63268E+06 ppm1 7.337 ppm2 3.544 !1
ASSI {134} (( resid 137 and name HE3 )) (( resid 137 and name HB2 )) 2.962 1.162 1.162 peak 465 weight 1.00000E+00 volume 4.86449E+06 ppm1 7.335 ppm2 2.581
ASSI {135} (( resid 137 and name HE3 )) ( resid 96 and name HG2#) 3.636 1.836 1.836 peak 467 weight 1.00000E+00 volume 2.67637E+06 ppm1 7.333 ppm2 -0.459
ASSI {136} (( resid 173 and name HZ )) (( resid 137 and name HD1 )) 2.935 1.235 4.815 peak 470 weight 1.00000E+00 volume 5.26453E+06 ppm1 6.898 ppm2 7.042 !2
ASSI {137} (( resid 137 and name HD1 )) (( resid 137 and name HE1 )) 2.776 0.9755 0.9755 peak 471 weight 1.00000E+00 volume 8.59638E+06 ppm1 6.896 ppm2 9.072
ASSI {138} (( resid 137 and name HD1 )) ( resid 152 and name HD1#) 3.25 1.55 2.79 peak 480 weight 1.00000E+00 volume 6.67822E+06 ppm1 6.892 ppm2 0.704 !1
ASSI {139} ( resid 139 and name HD# ) (( resid 137 and name HB1 )) 3.212 1.412 1.412 peak 518 weight 1.00000E+00 volume 4.90308E+06 ppm1 6.166 ppm2 3.025
ASSI {140} (( resid 137 and name HZ3 )) (( resid 137 and name HH2 )) 2.829 1.029 1.029 peak 576 weight 1.00000E+00 volume 7.27319E+06 ppm1 7.296 ppm2 6.922
ASSI {141} ( resid 139 and name HE# ) (( resid 163 and name HD1 )) 2.855 1.155 4.635 peak 165 weight 1.00000E+00 volume 1.34114E+07 ppm1 5.443 ppm2 6.202 !2
ASSI {142} ( resid 170 and name HG2#) ( resid 139 and name HE# ) 3.773 1.973 1.973 peak 172 weight 1.00000E+00 volume 3.99658E+06 ppm1 5.447 ppm2 0.461
ASSI {143} ( resid 139 and name HD# ) ( resid 173 and name HD# ) 3.75 1.95 1.95 peak 513 weight 1.00000E+00 volume 2.79476E+06 ppm1 6.153 ppm2 6.976
ASSI {144} ( resid 139 and name HD# ) (( resid 173 and name HB1 )) 3.216 1.416 1.416 peak 517 weight 1.00000E+00 volume 4.85606E+06 ppm1 6.170 ppm2 3.537
ASSI {145} ( resid 139 and name HD# ) ( resid 170 and name HG1#) 3.661 1.861 1.861 peak 519 weight 1.00000E+00 volume 5.06687E+06 ppm1 6.162 ppm2 0.811
ASSI {146} ( resid 150 and name HE# ) (( resid 141 and name HB1 )) 3.316 1.516 1.516 peak 219 weight 1.00000E+00 volume 3.76167E+06 ppm1 6.720 ppm2 2.361
ASSI {147} ( resid 58 and name HE# ) (( resid 141 and name HG1 )) 3.196 1.496 5.866 peak 605 weight 1.00000E+00 volume 5.11680E+06 ppm1 6.827 ppm2 2.658 !2
ASSI {148} ( resid 145 and name HE# ) (( resid 143 and name HD1 )) 3.259 1.559 6.029 peak 50 weight 1.00000E+00 volume 4.33991E+06 ppm1 6.707 ppm2 3.614 !1
ASSI {149} ( resid 145 and name HE# ) (( resid 145 and name HB2 )) 3.156 1.356 1.356 peak 51 weight 1.00000E+00 volume 5.67822E+06 ppm1 6.723 ppm2 2.944
ASSI {150} ( resid 145 and name HE# ) (( resid 174 and name HD1 )) 3.3 1.5 1.5 peak 54 weight 1.00000E+00 volume 3.92347E+06 ppm1 6.718 ppm2 2.184
ASSI {151} ( resid 145 and name HE# ) (( resid 174 and name HG1 )) 3.139 1.339 1.339 peak 57 weight 1.00000E+00 volume 5.94501E+06 ppm1 6.710 ppm2 1.546
ASSI {152} ( resid 145 and name HD# ) ( resid 172 and name HB# ) 3.3 1.5 1.5 peak 568 weight 1.00000E+00 volume 3.92304E+06 ppm1 6.696 ppm2 4.213
ASSI {153} ( resid 145 and name HD# ) (( resid 74 and name HB1 )) 3.123 1.423 5.793 peak 572 weight 1.00000E+00 volume 6.21470E+06 ppm1 6.685 ppm2 2.780 !2
ASSI {154} ( resid 145 and name HD# ) (( resid 174 and name HG1 )) 3.309 1.509 1.509 peak 574 weight 1.00000E+00 volume 3.83927E+06 ppm1 6.694 ppm2 1.559
ASSI {155} ( resid 150 and name HE# ) (( resid 147 and name HA1 )) 3.508 1.808 2.818 peak 213 weight 1.00000E+00 volume 2.37960E+06 ppm1 6.731 ppm2 4.320 !1
ASSI {156} ( resid 150 and name HE# ) (( resid 148 and name HD1 )) 3.385 1.585 1.585 peak 216 weight 1.00000E+00 volume 3.18193E+06 ppm1 6.724 ppm2 3.279
ASSI {157} ( resid 150 and name HE# ) (( resid 148 and name HG1 )) 3.269 1.47 1.47 peak 221 weight 1.00000E+00 volume 4.23205E+06 ppm1 6.725 ppm2 1.507
ASSI {158} ( resid 58 and name HD# ) (( resid 148 and name HD1 )) 3.34 1.539 1.539 peak 273 weight 1.00000E+00 volume 3.55160E+06 ppm1 7.211 ppm2 3.275
ASSI {159} ( resid 150 and name HE# ) (( resid 163 and name HD1 )) 3.364 1.564 1.564 peak 209 weight 1.00000E+00 volume 3.34680E+06 ppm1 6.719 ppm2 6.218
ASSI {160} ( resid 150 and name HE# ) (( resid 150 and name HB2 )) 3.165 1.365 1.365 peak 218 weight 1.00000E+00 volume 5.55837E+06 ppm1 6.721 ppm2 2.545
ASSI {161} ( resid 150 and name HE# ) ( resid 165 and name HB# ) 3.313 1.513 1.513 peak 224 weight 1.00000E+00 volume 1.13694E+07 ppm1 6.718 ppm2 0.822
ASSI {162} (( resid 163 and name HD1 )) (( resid 150 and name HB1 )) 2.914 1.114 1.114 peak 280 weight 1.00000E+00 volume 5.60252E+06 ppm1 6.213 ppm2 3.587
ASSI {163} (( resid 163 and name HE3 )) (( resid 157 and name HB1 )) 2.886 1.086 1.086 peak 37 weight 1.00000E+00 volume 6.09671E+06 ppm1 7.098 ppm2 3.196
ASSI {164} (( resid 163 and name HZ3 )) (( resid 157 and name HB2 )) 3.255 1.454 1.454 peak 619 weight 1.00000E+00 volume 2.19825E+06 ppm1 6.470 ppm2 3.805
ASSI {165} (( resid 163 and name HH2 )) (( resid 157 and name HB1 )) 3.222 1.522 2.942 peak 630 weight 1.00000E+00 volume 2.39331E+06 ppm1 6.504 ppm2 3.180 !1
ASSI {166} (( resid 163 and name HH2 )) ( resid 160 and name HG# ) 3.121 1.421 2.511 peak 631 weight 1.00000E+00 volume 3.11903E+06 ppm1 6.506 ppm2 1.719 !1
ASSI {167} (( resid 163 and name HZ3 )) (( resid 163 and name HE3 )) 2.876 1.076 1.076 peak 31 weight 1.00000E+00 volume 6.28953E+06 ppm1 7.097 ppm2 6.454
ASSI {168} (( resid 163 and name HE3 )) (( resid 163 and name HB2 )) 3.0 1.2 1.2 peak 38 weight 1.00000E+00 volume 4.35718E+06 ppm1 7.094 ppm2 2.513
ASSI {169} ( resid 165 and name HB# ) (( resid 163 and name HD1 )) 3.048 1.248 1.248 peak 287 weight 1.00000E+00 volume 1.14246E+07 ppm1 6.220 ppm2 0.829
ASSI {170} (( resid 163 and name HZ2 )) (( resid 163 and name HE1 )) 3.075 1.276 1.276 peak 319 weight 1.00000E+00 volume 3.52829E+06 ppm1 7.282 ppm2 9.766
ASSI {171} (( resid 163 and name HH2 )) (( resid 163 and name HZ2 )) 2.648 0.848 0.848 peak 320 weight 1.00000E+00 volume 1.31359E+07 ppm1 7.285 ppm2 6.498
ASSI {172} (( resid 163 and name HZ2 )) (( resid 163 and name HD1 )) 3.106 1.406 2.196 peak 321 weight 1.00000E+00 volume 3.24531E+06 ppm1 7.285 ppm2 6.214 !1
ASSI {173} (( resid 163 and name HZ2 )) ( resid 165 and name HB# ) 3.147 1.347 1.347 peak 327 weight 1.00000E+00 volume 8.73121E+06 ppm1 7.284 ppm2 0.824
ASSI {174} ( resid 94 and name HD# ) (( resid 173 and name HZ )) 3.274 1.574 6.234 peak 175 weight 1.00000E+00 volume 4.18623E+06 ppm1 6.647 ppm2 7.027 !2
ASSI {175} (( resid 173 and name HZ )) ( resid 98 and name HD1#) 3.517 1.717 1.717 peak 527 weight 1.00000E+00 volume 3.49319E+06 ppm1 7.048 ppm2 0.312
ASSI {176} (( resid 175 and name HB1 )) ( resid 94 and name HE# ) 3.408 1.608 1.608 peak 20 weight 1.00000E+00 volume 3.01501E+06 ppm1 6.841 ppm2 0.197
ASSI {177} ( resid 94 and name HD# ) (( resid 175 and name HB2 )) 3.229 1.429 1.429 peak 192 weight 1.00000E+00 volume 4.69909E+06 ppm1 6.646 ppm2 0.808
ASSI {178} ( resid 94 and name HD# ) (( resid 175 and name HB1 )) 3.423 1.623 1.623 peak 194 weight 1.00000E+00 volume 2.90776E+06 ppm1 6.631 ppm2 0.179
ASSI {179} ( resid 94 and name HD# ) (( resid 175 and name HG1 )) 3.264 1.464 1.464 peak 195 weight 1.00000E+00 volume 4.29682E+06 ppm1 6.646 ppm2 -0.618
ASSI {180} ( resid 94 and name HE# ) (( resid 176 and name HB )) 3.137 1.437 2.407 peak 16 weight 1.00000E+00 volume 5.98296E+06 ppm1 6.839 ppm2 1.629 !2
ASSI {181} ( resid 177 and name HG# ) ( resid 94 and name HE# ) 3.297 1.497 1.497 peak 19 weight 1.00000E+00 volume 1.18491E+07 ppm1 6.834 ppm2 0.579
ASSI {182} ( resid 94 and name HD# ) ( resid 177 and name HG# ) 3.611 1.811 1.811 peak 193 weight 1.00000E+00 volume 5.66219E+06 ppm1 6.642 ppm2 0.560
!ASSI {183} ( resid 33 and name HD# ) ( resid 80 and name HD1#) 3.71 2.01 5.94 peak 162 weight 1.00000E+00 volume 4.56341E+06 ppm1 7.006 ppm2 0.844 !3
!ASSI {184} ( resid 49 and name HG2#) ( resid 33 and name HD# ) 3.893 2.193 6.213 peak 161 weight 1.00000E+00 volume 3.12462E+06 ppm1 7.001 ppm2 1.039 !2
!ASSI {185} ( resid 58 and name HD# ) (( resid 141 and name HG1 )) 3.232 1.532 6.352 peak 267 weight 1.00000E+00 volume 4.66002E+06 ppm1 7.213 ppm2 2.662 !4
!ASSI {186} ( resid 150 and name HE# ) (( resid 143 and name HD1 )) 3.436 1.736 6.476 peak 215 weight 1.00000E+00 volume 2.81522E+06 ppm1 6.724 ppm2 3.615 !3
!ASSI {187} ( resid 58 and name HE# ) (( resid 149 and name HG1 )) 3.155 1.455 5.255 peak 606 weight 1.00000E+00 volume 5.69639E+06 ppm1 6.829 ppm2 2.508 !3
!ASSI {188} (( resid 163 and name HZ3 )) ( resid 99 and name HD# ) 3.326 1.626 5.036 peak 614 weight 1.00000E+00 volume 3.67322E+06 ppm1 6.463 ppm2 6.669 !2
!ASSI {189} ( resid 30 and name HD# ) (( resid 52 and name HB1 )) 3.401 1.701 7.171 peak 111 weight 1.00000E+00 volume 3.06301E+06 ppm1 6.853 ppm2 1.792 !3
!ASSI {190} ( resid 11 and name HD# ) (( resid 67 and name HB1 )) 3.127 1.427 5.306 peak 667 weight 1.00000E+00 volume 6.14053E+06 ppm1 6.594 ppm2 3.802 !3
!ASSI {191} ( resid 150 and name HE# ) (( resid 137 and name HD1 )) 3.018 1.318 7.487 peak 206 weight 1.00000E+00 volume 8.30322E+06 ppm1 6.720 ppm2 6.910 !3
!ASSI {192} ( resid 11 and name HE# ) ( resid 21 and name HD# ) 3.47 1.77 5.9 peak 677 weight 1.00000E+00 volume 5.19924E+06 ppm1 6.507 ppm2 6.325 !3
!ASSI {193} ( resid 55 and name HD# ) (( resid 80 and name HB1 )) 3.33 1.63 6.19 peak 557 weight 1.00000E+00 volume 3.64303E+06 ppm1 6.798 ppm2 1.348 !3
!ASSI {194} ( resid 94 and name HE# ) (( resid 95 and name HE1 )) 3.078 1.378 7.458 peak 12 weight 1.00000E+00 volume 7.01667E+06 ppm1 6.836 ppm2 2.761 !3
!ASSI {195} (( resid 122 and name HZ )) (( resid 108 and name HG1 )) 2.67 0.97 6.87 peak 69 weight 1.00000E+00 volume 1.21788E+07 ppm1 7.164 ppm2 1.448 !3
!ASSI {196} (( resid 110 and name HG2 )) ( resid 122 and name HD# ) 3.054 1.354 6.844 peak 643 weight 1.00000E+00 volume 7.51224E+06 ppm1 6.594 ppm2 2.057 !3
!ASSI {197} (( resid 123 and name HD2 )) (( resid 119 and name HB1 )) 3.128 1.428 5.019 peak 261 weight 1.00000E+00 volume 4.58729E+06 ppm1 7.240 ppm2 1.924 !3
!OR {197} (( resid 123 and name HD2 )) ( resid 119 and name HE# )
!ASSI {198} (( resid 122 and name HZ )) (( resid 96 and name HG11)) 3.291 1.591 5.771 peak 74 weight 1.00000E+00 volume 2.00388E+06 ppm1 7.159 ppm2 0.901 !3
!ASSI {199} (( resid 137 and name HD1 )) (( resid 127 and name HG11)) 2.547 0.847 9.067 peak 479 weight 1.00000E+00 volume 1.87635E+07 ppm1 6.894 ppm2 0.866 !3
!ASSI {200} (( resid 95 and name HE1 )) (( resid 137 and name HH2 )) 3.192 1.492 5.582 peak 334 weight 1.00000E+00 volume 2.58458E+06 ppm1 6.910 ppm2 2.749 !3
!ASSI {201} ( resid 145 and name HD# ) (( resid 139 and name HB2 )) 2.971 1.271 6.631 peak 570 weight 1.00000E+00 volume 9.48810E+06 ppm1 6.691 ppm2 2.969 !2
!ASSI {202} (( resid 160 and name HB2 )) ( resid 150 and name HE# ) 3.538 1.838 4.708 peak 223 weight 1.00000E+00 volume 2.22473E+06 ppm1 6.722 ppm2 1.013 !2
!ASSI {203} (( resid 31 and name HD2 )) (( resid 19 and name HD1 )) 2.973 1.273 7.533 peak 128 weight 1.00000E+00 volume 4.72279E+06 ppm1 7.127 ppm2 3.034 !3
!ASSI {204} (( resid 47 and name HB2 )) ( resid 55 and name HE# ) 3.192 1.492 6.943 peak 430 weight 1.00000E+00 volume 5.15349E+06 ppm1 7.381 ppm2 2.947 !2
!ASSI {205} (( resid 137 and name HD1 )) (( resid 157 and name HB2 )) 3.236 1.536 7.706 peak 475 weight 1.00000E+00 volume 2.30408E+06 ppm1 6.901 ppm2 3.795 !2
!ASSI {206} (( resid 139 and name HZ )) ( resid 94 and name HE# ) 3.213 1.513 7.343 peak 5 weight 1.00000E+00 volume 4.88017E+06 ppm1 6.833 ppm2 6.269 !2
!ASSI {207} ( resid 150 and name HE# ) (( resid 157 and name HB2 )) 3.463 1.763 7.553 peak 214 weight 1.00000E+00 volume 2.64017E+06 ppm1 6.726 ppm2 3.812 !2
!ASSI {208} (( resid 128 and name HD2 )) (( resid 159 and name HG1 )) 3.174 1.474 6.904 peak 102 weight 1.00000E+00 volume 2.71070E+06 ppm1 7.245 ppm2 1.205 !2
!ASSI {209} ( resid 55 and name HE# ) (( resid 57 and name HA2 )) 3.336 1.636 7.246 peak 429 weight 1.00000E+00 volume 3.58255E+06 ppm1 7.383 ppm2 3.696 !1
!ASSI {210} (( resid 122 and name HZ )) ( resid 94 and name HE# ) 2.613 0.913 7.923 peak 3 weight 1.00000E+00 volume 2.96368E+07 ppm1 6.823 ppm2 7.190 !1
ASSI {0} ( resid 11 and name HE# ) (( resid 66 and name HA )) 2.908 1.208 4.308 peak 681 weight 1.00000E+00 volume 8.29961E+06 ppm1 6.506 ppm2 4.829 !3
ASSI {1} (( resid 16 and name HZ )) (( resid 15 and name HA )) 3.147 1.447 1.847 peak 85 weight 1.00000E+00 volume 2.11682E+06 ppm1 6.856 ppm2 3.142 !1
ASSI {2} ( resid 33 and name HD# ) (( resid 21 and name HA )) 3.199 1.499 4.599 peak 158 weight 1.00000E+00 volume 3.68730E+06 ppm1 6.999 ppm2 4.617 !4
ASSI {3} (( resid 47 and name HZ2 )) (( resid 24 and name HA )) 2.958 1.158 1.158 peak 580 weight 1.00000E+00 volume 3.58187E+06 ppm1 7.003 ppm2 5.365
ASSI {4} ( resid 30 and name HD# ) (( resid 34 and name HN )) 2.817 1.018 1.018 peak 104 weight 1.00000E+00 volume 1.09467E+07 ppm1 6.838 ppm2 7.373
ASSI {5} (( resid 31 and name HD2 )) (( resid 33 and name HN )) 3.205 1.505 2.305 peak 123 weight 1.00000E+00 volume 1.81618E+06 ppm1 7.135 ppm2 7.586 !1
ASSI {6} ( resid 67 and name HE# ) (( resid 42 and name HN )) 2.992 1.192 1.192 peak 486 weight 1.00000E+00 volume 6.49002E+06 ppm1 6.847 ppm2 9.267
ASSI {7} (( resid 47 and name HA )) (( resid 87 and name HD2 )) 2.648 0.948 4.378 peak 352 weight 1.00000E+00 volume 9.54494E+06 ppm1 7.176 ppm2 4.807 !2
ASSI {8} (( resid 47 and name HZ2 )) (( resid 7 and name HA )) 2.939 1.139 1.139 peak 581 weight 1.00000E+00 volume 3.78918E+06 ppm1 7.002 ppm2 5.072
ASSI {9} ( resid 67 and name HE# ) (( resid 62 and name HN )) 2.83 1.13 3.61 peak 487 weight 1.00000E+00 volume 1.05503E+07 ppm1 6.853 ppm2 9.632 !2
ASSI {10} ( resid 67 and name HE# ) (( resid 62 and name HA )) 3.074 1.274 1.274 peak 490 weight 1.00000E+00 volume 5.16311E+06 ppm1 6.852 ppm2 5.042
ASSI {11} ( resid 67 and name HE# ) (( resid 64 and name HA )) 3.088 1.388 2.448 peak 493 weight 1.00000E+00 volume 4.96084E+06 ppm1 6.854 ppm2 3.998 !1
ASSI {12} ( resid 67 and name HE# ) (( resid 66 and name HA )) 3.102 1.402 2.192 peak 491 weight 1.00000E+00 volume 4.77336E+06 ppm1 6.848 ppm2 4.808 !1
ASSI {13} ( resid 67 and name HD# ) (( resid 73 and name HN )) 2.754 1.054 2.024 peak 297 weight 1.00000E+00 volume 1.34056E+07 ppm1 7.052 ppm2 7.229 !1
ASSI {14} ( resid 67 and name HE# ) (( resid 73 and name HA )) 3.187 1.387 1.387 peak 489 weight 1.00000E+00 volume 3.80946E+06 ppm1 6.857 ppm2 5.321
ASSI {15} (( resid 87 and name HE1 )) (( resid 87 and name HA )) 3.056 1.356 2.776 peak 531 weight 1.00000E+00 volume 2.71124E+06 ppm1 8.483 ppm2 4.624 !1
ASSI {16} ( resid 104 and name HD# ) (( resid 158 and name HA )) 3.195 1.395 1.395 peak 135 weight 1.00000E+00 volume 3.72746E+06 ppm1 6.608 ppm2 3.135
ASSI {17} (( resid 104 and name HA )) ( resid 104 and name HD# ) 2.891 1.091 1.091 peak 138 weight 1.00000E+00 volume 8.73977E+06 ppm1 6.606 ppm2 2.585
ASSI {18} ( resid 109 and name HD# ) (( resid 109 and name HN )) 3.261 1.461 1.461 peak 443 weight 1.00000E+00 volume 3.14168E+06 ppm1 7.017 ppm2 8.195
ASSI {19} ( resid 109 and name HD# ) (( resid 97 and name HA )) 3.047 1.347 3.667 peak 445 weight 1.00000E+00 volume 5.56077E+06 ppm1 7.009 ppm2 5.102 !2
ASSI {20} ( resid 173 and name HD# ) (( resid 115 and name HN )) 3.311 1.511 1.511 peak 231 weight 1.00000E+00 volume 2.77294E+06 ppm1 6.968 ppm2 9.003
ASSI {21} (( resid 123 and name HD2 )) (( resid 122 and name HA )) 2.898 1.098 1.098 peak 94 weight 1.00000E+00 volume 4.28321E+06 ppm1 7.237 ppm2 4.357
ASSI {22} (( resid 128 and name HD2 )) (( resid 129 and name HN )) 2.907 1.207 1.697 peak 92 weight 1.00000E+00 volume 4.17664E+06 ppm1 7.245 ppm2 8.048 !1
ASSI {23} (( resid 128 and name HN )) (( resid 128 and name HE1 )) 3.27 1.57 2.89 peak 197 weight 1.00000E+00 volume 1.53578E+06 ppm1 8.566 ppm2 7.955 !2
ASSI {24} (( resid 163 and name HE3 )) (( resid 129 and name HA )) 3.058 1.358 2.328 peak 34 weight 1.00000E+00 volume 2.69233E+06 ppm1 7.094 ppm2 4.646 !1
ASSI {25} (( resid 163 and name HZ3 )) (( resid 130 and name HN )) 3.096 1.296 1.296 peak 617 weight 1.00000E+00 volume 2.43270E+06 ppm1 6.455 ppm2 9.984
ASSI {26} (( resid 137 and name HD1 )) (( resid 136 and name HA )) 2.92 1.22 4.359 peak 473 weight 1.00000E+00 volume 4.00999E+06 ppm1 6.894 ppm2 4.718 !1
ASSI {27} ( resid 145 and name HE# ) (( resid 145 and name HN )) 3.405 1.606 1.606 peak 42 weight 1.00000E+00 volume 2.20009E+06 ppm1 6.729 ppm2 7.867
ASSI {28} ( resid 145 and name HE# ) (( resid 172 and name HA )) 3.143 1.443 2.833 peak 46 weight 1.00000E+00 volume 4.27756E+06 ppm1 6.713 ppm2 4.575 !1
ASSI {29} ( resid 145 and name HD# ) (( resid 145 and name HN )) 3.322 1.522 1.522 peak 565 weight 1.00000E+00 volume 2.69857E+06 ppm1 6.688 ppm2 7.906
ASSI {30} ( resid 145 and name HD# ) (( resid 174 and name HA )) 3.316 1.616 2.496 peak 567 weight 1.00000E+00 volume 2.73498E+06 ppm1 6.700 ppm2 5.228 !1
ASSI {31} ( resid 145 and name HD# ) (( resid 145 and name HA )) 2.891 1.091 1.091 peak 571 weight 1.00000E+00 volume 8.73256E+06 ppm1 6.688 ppm2 2.848
ASSI {32} ( resid 150 and name HE# ) (( resid 148 and name HN )) 3.182 1.482 3.192 peak 208 weight 1.00000E+00 volume 3.86041E+06 ppm1 6.721 ppm2 8.650 !2
!ASSI {33} (( resid 163 and name HD1 )) (( resid 161 and name HN )) 3.084 1.384 4.964 peak 277 weight 1.00000E+00 volume 2.50965E+06 ppm1 6.215 ppm2 7.230 !4
!ASSI {34} (( resid 47 and name HH2 )) (( resid 5 and name HN )) 3.022 1.322 7.872 peak 291 weight 1.00000E+00 volume 2.98719E+06 ppm1 6.721 ppm2 8.261 !4
!ASSI {35} ( resid 58 and name HE# ) (( resid 80 and name HA )) 3.079 1.379 6.408 peak 596 weight 1.00000E+00 volume 5.08956E+06 ppm1 6.827 ppm2 5.020 !3
!ASSI {36} (( resid 100 and name HA )) ( resid 104 and name HD# ) 3.153 1.453 6.023 peak 134 weight 1.00000E+00 volume 4.16019E+06 ppm1 6.601 ppm2 4.343 !2
!ASSI {37} ( resid 94 and name HD# ) (( resid 154 and name HN )) 3.122 1.422 7.602 peak 178 weight 1.00000E+00 volume 4.52811E+06 ppm1 6.638 ppm2 8.285 !3
!ASSI {38} ( resid 11 and name HD# ) (( resid 24 and name HN )) 3.269 1.569 7.2 peak 662 weight 1.00000E+00 volume 3.07611E+06 ppm1 6.597 ppm2 8.404 !1
!ASSI {39} ( resid 58 and name HE# ) (( resid 55 and name HN )) 2.82 1.12 7.28 peak 594 weight 1.00000E+00 volume 1.08781E+07 ppm1 6.824 ppm2 7.355 !1
ASSI {0} (( resid 87 and name HE1 )) ( resid 6 and name HG2#) 3.491 1.691 1.691 peak 533 weight 1.00000E+00 volume 2.69948E+06 ppm1 8.484 ppm2 1.029
ASSI {1} ( resid 11 and name HD# ) ( resid 21 and name HD# ) 3.545 1.845 4.415 peak 403 weight 1.00000E+00 volume 3.17558E+06 ppm1 6.330 ppm2 6.636 !3
ASSI {2} (( resid 16 and name HZ )) ( resid 68 and name HD# ) 2.82 1.02 1.02 peak 81 weight 1.00000E+00 volume 5.43925E+06 ppm1 6.851 ppm2 3.898
ASSI {3} (( resid 16 and name HZ )) (( resid 68 and name HD1 )) 2.857 1.057 1.057 peak 82 weight 1.00000E+00 volume 4.84569E+06 ppm1 6.869 ppm2 3.878
ASSI {4} (( resid 16 and name HZ )) (( resid 41 and name HB1 )) 2.908 1.208 3.858 peak 90 weight 1.00000E+00 volume 4.16152E+06 ppm1 6.865 ppm2 1.777 !1
ASSI {5} ( resid 67 and name HD# ) ( resid 16 and name HD# ) 3.327 1.627 3.717 peak 360 weight 1.00000E+00 volume 5.33154E+06 ppm1 6.632 ppm2 7.082 !2
ASSI {6} (( resid 16 and name HB2 )) ( resid 16 and name HE# ) 3.065 1.265 1.265 peak 413 weight 1.00000E+00 volume 5.29435E+06 ppm1 7.275 ppm2 2.997
ASSI {7} ( resid 21 and name HD# ) ( resid 33 and name HD# ) 3.44 1.64 1.64 peak 157 weight 1.00000E+00 volume 4.05933E+06 ppm1 7.004 ppm2 6.353
ASSI {8} ( resid 30 and name HD# ) ( resid 21 and name HD# ) 3.187 1.487 3.727 peak 405 weight 1.00000E+00 volume 7.60386E+06 ppm1 6.336 ppm2 6.829 !3
ASSI {9} ( resid 30 and name HD# ) ( resid 33 and name HD# ) 3.096 1.396 2.346 peak 156 weight 1.00000E+00 volume 9.71839E+06 ppm1 7.005 ppm2 6.814 !2
ASSI {10} (( resid 31 and name HE1 )) ( resid 32 and name HG2#) 3.117 1.417 2.997 peak 469 weight 1.00000E+00 volume 6.89015E+06 ppm1 8.458 ppm2 0.550 !2
ASSI {11} ( resid 67 and name HE# ) (( resid 40 and name HB )) 3.04 1.34 2.09 peak 501 weight 1.00000E+00 volume 5.66322E+06 ppm1 6.859 ppm2 1.179 !1
ASSI {12} ( resid 67 and name HE# ) ( resid 40 and name HG2#) 3.644 1.844 1.844 peak 504 weight 1.00000E+00 volume 3.82886E+06 ppm1 6.857 ppm2 0.266
ASSI {13} ( resid 67 and name HD# ) ( resid 42 and name HG1#) 3.499 1.799 2.209 peak 314 weight 1.00000E+00 volume 5.29658E+06 ppm1 7.053 ppm2 1.105 !1
ASSI {14} (( resid 47 and name HD1 )) ( resid 42 and name HG2#) 3.546 1.746 1.746 peak 374 weight 1.00000E+00 volume 2.37804E+06 ppm1 7.023 ppm2 0.724
ASSI {15} ( resid 67 and name HE# ) ( resid 42 and name HG1#) 3.396 1.596 1.596 peak 502 weight 1.00000E+00 volume 6.74802E+06 ppm1 6.856 ppm2 1.091
ASSI {16} ( resid 67 and name HE# ) ( resid 42 and name HG2#) 3.158 1.358 1.358 peak 503 weight 1.00000E+00 volume 1.23226E+07 ppm1 6.854 ppm2 0.738
ASSI {17} (( resid 47 and name HB1 )) (( resid 47 and name HE3 )) 3.058 1.258 1.258 peak 118 weight 1.00000E+00 volume 2.69402E+06 ppm1 7.208 ppm2 2.716
ASSI {18} (( resid 47 and name HE3 )) (( resid 8 and name HG11)) 3.181 1.481 2.341 peak 122 weight 1.00000E+00 volume 1.93111E+06 ppm1 7.214 ppm2 -0.495 !1
ASSI {19} (( resid 47 and name HH2 )) (( resid 47 and name HE3 )) 3.005 1.205 1.205 peak 290 weight 1.00000E+00 volume 3.13037E+06 ppm1 6.705 ppm2 7.252
ASSI {20} (( resid 47 and name HZ2 )) (( resid 47 and name HE1 )) 3.135 1.335 1.335 peak 577 weight 1.00000E+00 volume 2.18857E+06 ppm1 6.989 ppm2 9.520
ASSI {21} (( resid 47 and name HZ2 )) (( resid 8 and name HG11)) 3.348 1.547 1.547 peak 586 weight 1.00000E+00 volume 1.90063E+06 ppm1 7.012 ppm2 -0.466
OR {21} (( resid 47 and name HZ2 )) ( resid 8 and name HG2#)
ASSI {22} (( resid 73 and name HZ2 )) (( resid 49 and name HB )) 2.901 1.201 4.741 peak 152 weight 1.00000E+00 volume 4.24852E+06 ppm1 7.287 ppm2 2.271 !5
ASSI {23} ( resid 50 and name HD# ) (( resid 52 and name HE )) 2.92 1.22 4.149 peak 651 weight 1.00000E+00 volume 8.02232E+06 ppm1 6.752 ppm2 7.066 !2
ASSI {24} ( resid 50 and name HD# ) (( resid 84 and name HB1 )) 3.296 1.496 1.496 peak 656 weight 1.00000E+00 volume 2.88020E+06 ppm1 6.750 ppm2 1.607
ASSI {25} ( resid 58 and name HD# ) ( resid 58 and name HB# ) 2.788 0.9875 0.9875 peak 272 weight 1.00000E+00 volume 1.20400E+07 ppm1 7.176 ppm2 2.895
ASSI {26} ( resid 58 and name HE# ) (( resid 77 and name HB1 )) 2.934 1.234 4.754 peak 604 weight 1.00000E+00 volume 7.69448E+06 ppm1 6.828 ppm2 2.937 !3
ASSI {27} ( resid 67 and name HE# ) ( resid 62 and name HB# ) 2.998 1.198 1.198 peak 500 weight 1.00000E+00 volume 6.37922E+06 ppm1 6.852 ppm2 1.389
ASSI {28} ( resid 67 and name HE# ) ( resid 62 and name HD2#) 3.74 1.941 1.941 peak 505 weight 1.00000E+00 volume 3.11026E+06 ppm1 6.857 ppm2 0.350
ASSI {29} ( resid 67 and name HE# ) ( resid 62 and name HD1#) 3.447 1.647 1.647 peak 506 weight 1.00000E+00 volume 5.98811E+06 ppm1 6.858 ppm2 -0.269
ASSI {30} ( resid 67 and name HE# ) (( resid 63 and name HD1 )) 3.126 1.426 2.156 peak 494 weight 1.00000E+00 volume 4.47905E+06 ppm1 6.851 ppm2 3.659 !1
ASSI {31} ( resid 67 and name HE# ) (( resid 65 and name HA1 )) 3.015 1.215 1.215 peak 492 weight 1.00000E+00 volume 6.07967E+06 ppm1 6.848 ppm2 4.209
ASSI {32} ( resid 67 and name HD# ) ( resid 67 and name HE# ) 2.628 0.8285 0.8285 peak 485 weight 1.00000E+00 volume 4.07786E+07 ppm1 6.856 ppm2 7.045
ASSI {33} ( resid 67 and name HE# ) (( resid 67 and name HB2 )) 3.151 1.35 1.35 peak 495 weight 1.00000E+00 volume 4.19228E+06 ppm1 6.855 ppm2 3.235
ASSI {34} ( resid 67 and name HE# ) ( resid 72 and name HG# ) 3.181 1.481 2.931 peak 499 weight 1.00000E+00 volume 3.86768E+06 ppm1 6.851 ppm2 1.901 !2
ASSI {35} (( resid 73 and name HD1 )) (( resid 73 and name HB2 )) 2.965 1.164 1.164 peak 23 weight 1.00000E+00 volume 3.51536E+06 ppm1 6.048 ppm2 3.477
ASSI {36} (( resid 73 and name HD1 )) (( resid 73 and name HB1 )) 3.059 1.26 1.26 peak 25 weight 1.00000E+00 volume 2.68362E+06 ppm1 6.052 ppm2 2.578
ASSI {37} (( resid 73 and name HD1 )) ( resid 80 and name HD1#) 3.509 1.809 3.679 peak 28 weight 1.00000E+00 volume 2.59244E+06 ppm1 6.049 ppm2 0.837 !2
ASSI {38} ( resid 85 and name HB# ) (( resid 87 and name HD2 )) 3.325 1.525 1.525 peak 357 weight 1.00000E+00 volume 4.01878E+06 ppm1 7.173 ppm2 0.178
ASSI {39} ( resid 94 and name HD# ) (( resid 94 and name HB1 )) 2.691 0.8905 0.8905 peak 186 weight 1.00000E+00 volume 1.65411E+07 ppm1 6.641 ppm2 2.721
ASSI {40} (( resid 104 and name HZ )) ( resid 131 and name HD# ) 2.946 1.246 1.696 peak 89 weight 1.00000E+00 volume 3.71802E+06 ppm1 6.889 ppm2 1.723 !1
OR {40} (( resid 104 and name HZ )) (( resid 131 and name HB1 ))
ASSI {41} (( resid 104 and name HZ )) ( resid 104 and name HD# ) 2.931 1.131 1.131 peak 130 weight 1.00000E+00 volume 7.75768E+06 ppm1 6.614 ppm2 6.867
ASSI {42} ( resid 104 and name HE# ) ( resid 104 and name HD# ) 2.82 1.02 1.02 peak 131 weight 1.00000E+00 volume 2.17534E+07 ppm1 6.602 ppm2 7.216
ASSI {43} (( resid 130 and name HB2 )) ( resid 104 and name HD# ) 3.165 1.465 4.745 peak 136 weight 1.00000E+00 volume 4.02718E+06 ppm1 6.601 ppm2 2.783 !2
ASSI {44} (( resid 104 and name HB2 )) ( resid 104 and name HD# ) 2.882 1.082 1.082 peak 137 weight 1.00000E+00 volume 8.98464E+06 ppm1 6.608 ppm2 2.958
ASSI {45} (( resid 104 and name HB1 )) ( resid 104 and name HD# ) 2.881 1.081 1.081 peak 139 weight 1.00000E+00 volume 9.00043E+06 ppm1 6.602 ppm2 2.069
ASSI {46} ( resid 104 and name HD# ) ( resid 131 and name HD# ) 3.159 1.359 1.359 peak 140 weight 1.00000E+00 volume 4.09579E+06 ppm1 6.604 ppm2 1.726
OR {46} ( resid 104 and name HD# ) (( resid 131 and name HB1 ))
ASSI {47} ( resid 104 and name HD# ) ( resid 131 and name HG# ) 3.252 1.452 1.452 peak 141 weight 1.00000E+00 volume 3.22021E+06 ppm1 6.598 ppm2 1.545
ASSI {48} ( resid 109 and name HD# ) ( resid 98 and name HD1#) 3.375 1.575 1.575 peak 458 weight 1.00000E+00 volume 7.11551E+06 ppm1 7.007 ppm2 0.280
ASSI {49} ( resid 109 and name HE# ) (( resid 123 and name HD2 )) 2.872 1.172 1.962 peak 540 weight 1.00000E+00 volume 9.25220E+06 ppm1 6.935 ppm2 7.218 !1
ASSI {50} ( resid 109 and name HE# ) ( resid 122 and name HE# ) 3.301 1.501 1.501 peak 541 weight 1.00000E+00 volume 5.68673E+06 ppm1 6.943 ppm2 7.383
ASSI {51} ( resid 109 and name HE# ) (( resid 122 and name HB1 )) 2.955 1.155 1.155 peak 547 weight 1.00000E+00 volume 7.23091E+06 ppm1 6.944 ppm2 2.773
ASSI {52} (( resid 122 and name HZ )) ( resid 98 and name HD1#) 3.672 1.872 1.872 peak 73 weight 1.00000E+00 volume 1.80034E+06 ppm1 7.175 ppm2 0.309
ASSI {53} (( resid 122 and name HZ )) ( resid 96 and name HG2#) 3.645 1.845 1.845 peak 75 weight 1.00000E+00 volume 1.90928E+06 ppm1 7.164 ppm2 -0.409
ASSI {54} ( resid 170 and name HG1#) ( resid 122 and name HD# ) 3.771 2.071 3.801 peak 143 weight 1.00000E+00 volume 2.91283E+06 ppm1 6.609 ppm2 0.808 !2
ASSI {55} ( resid 173 and name HE# ) (( resid 122 and name HB2 )) 3.145 1.445 4.025 peak 379 weight 1.00000E+00 volume 4.24794E+06 ppm1 7.250 ppm2 2.404 !2
ASSI {56} (( resid 122 and name HB1 )) ( resid 122 and name HD# ) 2.997 1.197 1.197 peak 640 weight 1.00000E+00 volume 6.39836E+06 ppm1 6.589 ppm2 2.780
ASSI {57} ( resid 123 and name HB# ) (( resid 123 and name HD2 )) 2.512 0.712 0.712 peak 255 weight 1.00000E+00 volume 1.55211E+07 ppm1 7.242 ppm2 3.472
ASSI {58} (( resid 123 and name HE1 )) (( resid 123 and name HD2 )) 3.194 1.394 1.394 peak 558 weight 1.00000E+00 volume 1.86837E+06 ppm1 8.543 ppm2 7.264
ASSI {59} (( resid 128 and name HD2 )) (( resid 126 and name HB1 )) 2.634 0.934 3.054 peak 100 weight 1.00000E+00 volume 1.00070E+07 ppm1 7.243 ppm2 1.998 !1
ASSI {60} ( resid 139 and name HE# ) ( resid 127 and name HD1#) 3.604 1.804 1.804 peak 171 weight 1.00000E+00 volume 4.17465E+06 ppm1 5.443 ppm2 0.370
ASSI {61} (( resid 139 and name HZ )) ( resid 127 and name HD1#) 3.31 1.51 1.51 peak 590 weight 1.00000E+00 volume 4.16454E+06 ppm1 6.263 ppm2 0.359
ASSI {62} (( resid 128 and name HD2 )) (( resid 160 and name HD1 )) 2.737 1.037 4.427 peak 96 weight 1.00000E+00 volume 7.08329E+06 ppm1 7.241 ppm2 3.446 !2
ASSI {63} (( resid 137 and name HE3 )) (( resid 137 and name HH2 )) 2.623 0.923 1.603 peak 459 weight 1.00000E+00 volume 1.03953E+07 ppm1 7.340 ppm2 6.931 !1
OR {63} (( resid 137 and name HD1 )) (( resid 137 and name HE3 ))
ASSI {64} (( resid 173 and name HZ )) (( resid 137 and name HE3 )) 2.796 1.096 3.596 peak 460 weight 1.00000E+00 volume 7.83359E+06 ppm1 7.337 ppm2 7.020 !2
OR {64} ( resid 173 and name HD# ) (( resid 137 and name HE3 ))
ASSI {65} (( resid 137 and name HD1 )) (( resid 137 and name HB2 )) 2.853 1.053 1.053 peak 477 weight 1.00000E+00 volume 4.91739E+06 ppm1 6.898 ppm2 2.603
ASSI {66} (( resid 163 and name HZ2 )) ( resid 139 and name HE# ) 3.29 1.59 3.12 peak 322 weight 1.00000E+00 volume 2.91942E+06 ppm1 7.291 ppm2 5.416 !1
ASSI {67} ( resid 140 and name HE# ) ( resid 150 and name HD# ) 3.434 1.734 3.604 peak 246 weight 1.00000E+00 volume 4.11389E+06 ppm1 6.641 ppm2 7.137 !2
ASSI {68} ( resid 145 and name HE# ) ( resid 172 and name HB# ) 3.013 1.213 1.213 peak 48 weight 1.00000E+00 volume 6.11550E+06 ppm1 6.714 ppm2 4.251
ASSI {69} ( resid 145 and name HE# ) (( resid 174 and name HB2 )) 2.768 1.068 2.178 peak 56 weight 1.00000E+00 volume 1.28278E+07 ppm1 6.707 ppm2 1.709 !1
ASSI {70} ( resid 145 and name HD# ) ( resid 150 and name HD# ) 3.447 1.747 5.947 peak 564 weight 1.00000E+00 volume 3.98969E+06 ppm1 6.684 ppm2 7.134 !2
ASSI {71} ( resid 150 and name HE# ) ( resid 150 and name HD# ) 3.192 1.392 1.392 peak 207 weight 1.00000E+00 volume 7.50771E+06 ppm1 6.720 ppm2 7.163
ASSI {72} (( resid 163 and name HZ3 )) (( resid 157 and name HB1 )) 2.953 1.153 1.153 peak 620 weight 1.00000E+00 volume 3.63186E+06 ppm1 6.470 ppm2 3.217
ASSI {73} (( resid 163 and name HB2 )) (( resid 163 and name HD1 )) 2.816 1.016 1.016 peak 284 weight 1.00000E+00 volume 5.50170E+06 ppm1 6.218 ppm2 2.485
ASSI {74} (( resid 163 and name HH2 )) (( resid 163 and name HZ3 )) 2.483 0.683 0.683 peak 623 weight 1.00000E+00 volume 1.73072E+07 ppm1 6.506 ppm2 6.444
ASSI {75} ( resid 170 and name HG2#) ( resid 173 and name HD# ) 3.72 1.919 1.919 peak 243 weight 1.00000E+00 volume 3.25400E+06 ppm1 6.979 ppm2 0.486
ASSI {76} ( resid 173 and name HD# ) ( resid 96 and name HG2#) 3.804 2.005 2.005 peak 245 weight 1.00000E+00 volume 2.71910E+06 ppm1 6.986 ppm2 -0.477
ASSI {77} (( resid 175 and name HB2 )) ( resid 94 and name HE# ) 2.84 1.14 1.72 peak 695 weight 1.00000E+00 volume 1.02148E+07 ppm1 6.835 ppm2 0.796 !1
!ASSI {78} ( resid 11 and name HD# ) ( resid 21 and name HE# ) 3.066 1.366 6.455 peak 419 weight 1.00000E+00 volume 1.05566E+07 ppm1 6.442 ppm2 6.636 !3
!ASSI {79} (( resid 127 and name HG12)) (( resid 128 and name HE1 )) 3.033 1.333 5.853 peak 202 weight 1.00000E+00 volume 2.88904E+06 ppm1 8.563 ppm2 1.251 !3
!ASSI {80} ( resid 67 and name HE# ) (( resid 47 and name HE1 )) 2.983 1.283 7.193 peak 488 weight 1.00000E+00 volume 6.66513E+06 ppm1 6.855 ppm2 9.517 !3
!ASSI {81} ( resid 94 and name HD# ) (( resid 139 and name HZ )) 3.22 1.52 7.85 peak 176 weight 1.00000E+00 volume 3.48821E+06 ppm1 6.639 ppm2 6.303 !3
!ASSI {82} (( resid 163 and name HD1 )) (( resid 148 and name HD1 )) 3.003 1.303 5.823 peak 281 weight 1.00000E+00 volume 3.14988E+06 ppm1 6.219 ppm2 3.326 !2
!ASSI {83} ( resid 11 and name HD# ) (( resid 83 and name HB2 )) 3.183 1.483 7.652 peak 668 weight 1.00000E+00 volume 3.85434E+06 ppm1 6.595 ppm2 3.676 !2
!ASSI {84} ( resid 11 and name HE# ) (( resid 83 and name HB2 )) 3.229 1.529 7.699 peak 686 weight 1.00000E+00 volume 3.41201E+06 ppm1 6.504 ppm2 3.677 !2
!ASSI {85} (( resid 47 and name HZ3 )) (( resid 43 and name HB1 )) 3.038 1.338 8.339 peak 538 weight 1.00000E+00 volume 2.84568E+06 ppm1 6.856 ppm2 1.973 !2
!ASSI {86} ( resid 145 and name HE# ) (( resid 176 and name HG11)) 3.186 1.486 7.596 peak 58 weight 1.00000E+00 volume 3.81400E+06 ppm1 6.711 ppm2 1.349 !2
!ASSI {87} ( resid 21 and name HE# ) (( resid 43 and name HB1 )) 3.271 1.571 7.91 peak 424 weight 1.00000E+00 volume 3.06641E+06 ppm1 6.420 ppm2 1.936 !1
!ASSI {88} (( resid 47 and name HE3 )) (( resid 64 and name HB1 )) 2.97 1.27 7.86 peak 119 weight 1.00000E+00 volume 3.46106E+06 ppm1 7.220 ppm2 1.972 !1
ASSI {0} (( resid 2 and name HB2 )) (( resid 2 and name HA )) 2.617 0.817 0.817 peak 4400 weight 1.00000E+00 volume 1.21868E+06 ppm1 3.903 ppm2 4.533
ASSI {1} (( resid 2 and name HB1 )) (( resid 2 and name HA )) 2.799 0.999 0.999 peak 4401 weight 1.00000E+00 volume 6.74629E+05 ppm1 3.848 ppm2 4.533
ASSI {2} (( resid 2 and name HB1 )) (( resid 3 and name HN )) 3.138 1.337 1.337 peak 4405 weight 1.00000E+00 volume 2.37271E+05 ppm1 3.852 ppm2 8.678
ASSI {3} (( resid 3 and name HA )) (( resid 2 and name HN )) 3.341 1.641 2.311 peak 4616 weight 1.00000E+00 volume 1.58927E+05 ppm1 4.437 ppm2 8.713 !1
ASSI {4} ( resid 3 and name HG# ) (( resid 2 and name HA )) 3.54 1.84 2.99 peak 7069 weight 1.00000E+00 volume 1.53206E+05 ppm1 4.533 ppm2 1.477 !2
ASSI {5} (( resid 3 and name HA )) ( resid 3 and name HD# ) 3.23 1.43 1.43 peak 2095 weight 1.00000E+00 volume 2.41033E+05 ppm1 1.700 ppm2 4.451
ASSI {6} (( resid 3 and name HA )) (( resid 3 and name HB1 )) 2.756 0.9565 0.9565 peak 3447 weight 1.00000E+00 volume 9.64664E+05 ppm1 1.812 ppm2 4.441
ASSI {7} (( resid 3 and name HB2 )) (( resid 5 and name HN )) 3.155 1.455 4.656 peak 3449 weight 1.00000E+00 volume 2.30662E+05 ppm1 1.898 ppm2 8.260 !4
ASSI {8} (( resid 3 and name HA )) (( resid 3 and name HB2 )) 2.511 0.7115 0.7115 peak 4613 weight 1.00000E+00 volume 1.93846E+06 ppm1 4.435 ppm2 1.892
ASSI {9} ( resid 3 and name HG# ) (( resid 3 and name HA )) 2.896 1.095 1.095 peak 4614 weight 1.00000E+00 volume 5.87615E+05 ppm1 4.441 ppm2 1.468
ASSI {10} ( resid 4 and name HG2#) (( resid 4 and name HA )) 2.831 1.031 1.031 peak 7707 weight 1.00000E+00 volume 2.32828E+06 ppm1 4.387 ppm2 1.223
ASSI {11} (( resid 7 and name HB1 )) (( resid 6 and name HA )) 3.132 1.432 1.852 peak 2035 weight 1.00000E+00 volume 2.27004E+05 ppm1 1.674 ppm2 4.799 !1
ASSI {12} ( resid 6 and name HG2#) (( resid 6 and name HA )) 3.259 1.459 1.459 peak 3021 weight 1.00000E+00 volume 7.40407E+05 ppm1 1.043 ppm2 4.820
ASSI {13} (( resid 7 and name HA )) ( resid 6 and name HG2#) 3.798 1.998 1.998 peak 3022 weight 1.00000E+00 volume 2.07485E+05 ppm1 1.042 ppm2 5.058
ASSI {14} ( resid 6 and name HG2#) (( resid 8 and name HA )) 3.691 1.991 4.021 peak 3839 weight 1.00000E+00 volume 2.51859E+05 ppm1 4.558 ppm2 1.029 !2
ASSI {15} (( resid 6 and name HA )) (( resid 64 and name HB2 )) 3.626 1.926 4.176 peak 3862 weight 1.00000E+00 volume 9.39355E+04 ppm1 2.134 ppm2 4.830 !2
ASSI {16} (( resid 6 and name HA )) (( resid 6 and name HB )) 2.808 1.007 1.007 peak 4627 weight 1.00000E+00 volume 7.23493E+05 ppm1 4.075 ppm2 4.816
ASSI {17} (( resid 7 and name HN )) (( resid 6 and name HB )) 3.4 1.6 1.6 peak 4631 weight 1.00000E+00 volume 2.04881E+05 ppm1 4.070 ppm2 8.545
ASSI {18} (( resid 7 and name HA )) ( resid 7 and name HE# ) 3.272 1.572 1.982 peak 2103 weight 1.00000E+00 volume 1.74010E+05 ppm1 2.709 ppm2 5.061 !1
ASSI {19} (( resid 7 and name HG2 )) (( resid 9 and name HA )) 3.08 1.38 2.1 peak 5523 weight 1.00000E+00 volume 3.01836E+05 ppm1 4.438 ppm2 1.232 !1
ASSI {20} ( resid 8 and name HG2#) (( resid 7 and name HA )) 3.468 1.667 1.667 peak 5935 weight 1.00000E+00 volume 3.32782E+05 ppm1 5.071 ppm2 -0.450
ASSI {21} (( resid 7 and name HG2 )) (( resid 7 and name HA )) 2.817 1.018 1.018 peak 5984 weight 1.00000E+00 volume 5.27602E+05 ppm1 1.215 ppm2 5.054
ASSI {22} (( resid 7 and name HG1 )) (( resid 7 and name HA )) 2.812 1.012 1.012 peak 5985 weight 1.00000E+00 volume 5.49088E+05 ppm1 1.167 ppm2 5.055
ASSI {23} (( resid 7 and name HB2 )) (( resid 7 and name HA )) 2.994 1.193 1.193 peak 6869 weight 1.00000E+00 volume 4.19706E+05 ppm1 1.578 ppm2 5.077
ASSI {24} (( resid 8 and name HA )) (( resid 8 and name HB )) 3.429 1.629 1.629 peak 7132 weight 1.00000E+00 volume 1.08666E+05 ppm1 4.569 ppm2 -0.364
ASSI {25} (( resid 9 and name HA )) (( resid 8 and name HN )) 3.135 1.435 2.245 peak 10335 weight 1.00000E+00 volume 2.33199E+05 ppm1 4.449 ppm2 8.285 !1
ASSI {26} ( resid 8 and name HG2#) (( resid 8 and name HA )) 3.543 1.743 1.743 peak 11587 weight 1.00000E+00 volume 3.14883E+05 ppm1 -0.438 ppm2 4.584
ASSI {27} ( resid 9 and name HG2#) (( resid 9 and name HA )) 3.159 1.359 1.359 peak 5439 weight 1.00000E+00 volume 7.85509E+05 ppm1 0.710 ppm2 4.445
ASSI {28} (( resid 9 and name HA )) (( resid 9 and name HB )) 3.572 1.772 1.772 peak 8268 weight 1.00000E+00 volume 1.20791E+05 ppm1 3.605 ppm2 4.447
ASSI {29} (( resid 10 and name HA )) (( resid 40 and name HB )) 3.607 1.807 1.807 peak 3421 weight 1.00000E+00 volume 1.35570E+05 ppm1 1.173 ppm2 4.623
ASSI {30} (( resid 10 and name HB2 )) (( resid 11 and name HN )) 3.437 1.637 1.637 peak 3695 weight 1.00000E+00 volume 1.56324E+05 ppm1 2.542 ppm2 8.811
ASSI {31} (( resid 40 and name HA )) (( resid 10 and name HB2 )) 3.434 1.734 3.235 peak 7001 weight 1.00000E+00 volume 1.22730E+05 ppm1 5.334 ppm2 2.528 !2
ASSI {32} (( resid 10 and name HA )) (( resid 40 and name HG11)) 3.591 1.791 1.791 peak 7476 weight 1.00000E+00 volume 1.26079E+05 ppm1 1.441 ppm2 4.640
ASSI {33} ( resid 40 and name HG2#) (( resid 10 and name HN )) 4.001 2.201 2.201 peak 7756 weight 1.00000E+00 volume 1.49166E+05 ppm1 0.272 ppm2 8.874
ASSI {34} (( resid 11 and name HA )) ( resid 34 and name HD1#) 4.021 2.22 2.22 peak 4170 weight 1.00000E+00 volume 1.09496E+05 ppm1 0.652 ppm2 5.065
ASSI {35} (( resid 20 and name HB2 )) (( resid 11 and name HA )) 3.09 1.29 1.29 peak 4201 weight 1.00000E+00 volume 2.61005E+05 ppm1 1.720 ppm2 5.043
ASSI {36} (( resid 19 and name HA )) (( resid 11 and name HA )) 2.872 1.172 4.231 peak 5928 weight 1.00000E+00 volume 5.18755E+05 ppm1 5.047 ppm2 3.630 !2
ASSI {37} (( resid 12 and name HB2 )) (( resid 11 and name HA )) 3.388 1.588 1.588 peak 6419 weight 1.00000E+00 volume 1.51120E+05 ppm1 2.198 ppm2 5.062
ASSI {38} (( resid 40 and name HA )) ( resid 11 and name HE# ) 3.721 1.921 1.921 peak 7009 weight 1.00000E+00 volume 1.09561E+05 ppm1 5.321 ppm2 6.501
ASSI {39} (( resid 37 and name HA )) (( resid 11 and name HA )) 3.045 1.345 1.725 peak 8908 weight 1.00000E+00 volume 2.86869E+05 ppm1 5.057 ppm2 5.244 !1
ASSI {40} (( resid 12 and name HG2 )) (( resid 11 and name HA )) 2.955 1.255 2.565 peak 8910 weight 1.00000E+00 volume 4.00872E+05 ppm1 5.052 ppm2 2.450 !1
ASSI {41} (( resid 11 and name HA )) (( resid 20 and name HG1 )) 2.987 1.287 2.688 peak 8912 weight 1.00000E+00 volume 3.78364E+05 ppm1 5.050 ppm2 2.097 !2
ASSI {42} (( resid 11 and name HA )) ( resid 34 and name HD2#) 3.397 1.597 1.597 peak 8913 weight 1.00000E+00 volume 3.49347E+05 ppm1 5.049 ppm2 0.819
ASSI {43} (( resid 11 and name HA )) ( resid 30 and name HD# ) 3.271 1.571 3.99 peak 8915 weight 1.00000E+00 volume 3.03292E+05 ppm1 5.049 ppm2 6.868 !2
ASSI {44} ( resid 11 and name HE# ) (( resid 11 and name HA )) 3.53 1.731 1.731 peak 8916 weight 1.00000E+00 volume 1.72853E+05 ppm1 5.054 ppm2 6.518
ASSI {45} (( resid 13 and name HN )) (( resid 11 and name HA )) 3.25 1.45 1.45 peak 8917 weight 1.00000E+00 volume 1.78885E+05 ppm1 5.054 ppm2 7.982
ASSI {46} (( resid 11 and name HA )) (( resid 12 and name HA )) 2.976 1.276 1.596 peak 10775 weight 1.00000E+00 volume 3.84352E+05 ppm1 4.882 ppm2 5.034 !1
ASSI {47} ( resid 18 and name HG2#) (( resid 12 and name HN )) 4.336 2.536 2.536 peak 5549 weight 1.00000E+00 volume 1.05156E+05 ppm1 0.960 ppm2 9.334
ASSI {48} (( resid 12 and name HG1 )) (( resid 20 and name HA )) 3.102 1.402 2.872 peak 6006 weight 1.00000E+00 volume 2.80303E+05 ppm1 2.590 ppm2 4.905 !1
ASSI {49} (( resid 12 and name HG2 )) (( resid 20 and name HA )) 3.204 1.504 4.324 peak 6007 weight 1.00000E+00 volume 1.98671E+05 ppm1 2.459 ppm2 4.901 !2
ASSI {50} (( resid 31 and name HA )) (( resid 12 and name HG2 )) 3.213 1.513 4.323 peak 6008 weight 1.00000E+00 volume 1.93276E+05 ppm1 2.459 ppm2 4.835 !2
ASSI {51} (( resid 31 and name HA )) (( resid 12 and name HG1 )) 3.151 1.451 4.711 peak 6009 weight 1.00000E+00 volume 2.11707E+05 ppm1 2.589 ppm2 4.837 !2
ASSI {52} (( resid 37 and name HA )) (( resid 12 and name HG1 )) 3.61 1.81 1.81 peak 6011 weight 1.00000E+00 volume 7.58107E+04 ppm1 2.587 ppm2 5.250
ASSI {53} (( resid 37 and name HA )) (( resid 12 and name HG2 )) 3.612 1.812 1.812 peak 6012 weight 1.00000E+00 volume 8.16449E+04 ppm1 2.471 ppm2 5.251
ASSI {54} (( resid 12 and name HB2 )) (( resid 12 and name HA )) 3.031 1.231 1.231 peak 6418 weight 1.00000E+00 volume 3.89860E+05 ppm1 2.201 ppm2 4.877
ASSI {55} (( resid 12 and name HB2 )) (( resid 20 and name HN )) 3.28 1.58 3.21 peak 6423 weight 1.00000E+00 volume 1.90344E+05 ppm1 2.197 ppm2 8.572 !2
ASSI {56} (( resid 12 and name HB2 )) (( resid 12 and name HN )) 3.316 1.516 1.516 peak 6425 weight 1.00000E+00 volume 2.34627E+05 ppm1 2.201 ppm2 9.317
ASSI {57} (( resid 37 and name HA )) (( resid 12 and name HA )) 2.894 1.094 1.094 peak 6762 weight 1.00000E+00 volume 4.44817E+05 ppm1 4.884 ppm2 5.238
ASSI {58} (( resid 12 and name HG1 )) (( resid 33 and name HA )) 2.724 1.024 4.774 peak 7077 weight 1.00000E+00 volume 9.31710E+05 ppm1 4.407 ppm2 2.576 !1
ASSI {59} (( resid 12 and name HG2 )) (( resid 12 and name HN )) 3.673 1.873 1.873 peak 10498 weight 1.00000E+00 volume 9.26579E+04 ppm1 2.467 ppm2 9.307
ASSI {60} (( resid 12 and name HB1 )) (( resid 12 and name HN )) 3.427 1.627 1.627 peak 10639 weight 1.00000E+00 volume 8.64388E+04 ppm1 2.329 ppm2 9.307
ASSI {61} (( resid 38 and name HB1 )) (( resid 13 and name HA )) 2.808 1.108 1.888 peak 2837 weight 1.00000E+00 volume 6.47057E+05 ppm1 2.342 ppm2 5.292 !1
ASSI {62} (( resid 38 and name HB2 )) (( resid 13 and name HA )) 2.817 1.017 1.017 peak 2838 weight 1.00000E+00 volume 6.24648E+05 ppm1 2.793 ppm2 5.294
ASSI {63} (( resid 38 and name HB2 )) (( resid 13 and name HN )) 3.264 1.464 1.464 peak 2844 weight 1.00000E+00 volume 1.70450E+05 ppm1 2.793 ppm2 7.975
ASSI {64} (( resid 13 and name HN )) (( resid 18 and name HB )) 3.621 1.821 1.821 peak 4085 weight 1.00000E+00 volume 1.33291E+05 ppm1 2.872 ppm2 7.970
ASSI {65} (( resid 13 and name HB2 )) (( resid 14 and name HA )) 3.344 1.644 2.084 peak 4304 weight 1.00000E+00 volume 1.98722E+05 ppm1 2.846 ppm2 3.930 !1
ASSI {66} (( resid 17 and name HA )) (( resid 13 and name HB2 )) 3.43 1.73 2.47 peak 4305 weight 1.00000E+00 volume 8.48224E+04 ppm1 2.834 ppm2 4.581 !1
ASSI {67} (( resid 17 and name HA )) (( resid 13 and name HB1 )) 3.617 1.917 3.937 peak 4306 weight 1.00000E+00 volume 1.01302E+05 ppm1 2.575 ppm2 4.581 !2
ASSI {68} (( resid 13 and name HB1 )) (( resid 13 and name HA )) 2.908 1.108 1.108 peak 4307 weight 1.00000E+00 volume 4.73713E+05 ppm1 2.579 ppm2 5.288
ASSI {69} (( resid 13 and name HB2 )) (( resid 13 and name HA )) 2.704 0.904 0.904 peak 4308 weight 1.00000E+00 volume 8.79830E+05 ppm1 2.834 ppm2 5.294
ASSI {70} (( resid 13 and name HB1 )) (( resid 13 and name HN )) 3.166 1.366 1.366 peak 4311 weight 1.00000E+00 volume 2.43377E+05 ppm1 2.585 ppm2 7.999
ASSI {71} (( resid 14 and name HA )) (( resid 13 and name HA )) 3.373 1.573 1.573 peak 4859 weight 1.00000E+00 volume 1.38287E+05 ppm1 5.284 ppm2 3.941
ASSI {72} (( resid 14 and name HG1 )) (( resid 13 and name HA )) 3.22 1.42 1.42 peak 4868 weight 1.00000E+00 volume 2.07109E+05 ppm1 5.295 ppm2 1.449
ASSI {73} ( resid 18 and name HG2#) (( resid 13 and name HA )) 3.733 1.933 1.933 peak 4869 weight 1.00000E+00 volume 1.81981E+05 ppm1 5.292 ppm2 0.948
ASSI {74} (( resid 38 and name HB1 )) (( resid 14 and name HA )) 3.351 1.55 1.55 peak 2833 weight 1.00000E+00 volume 1.71219E+05 ppm1 2.335 ppm2 3.945
ASSI {75} (( resid 69 and name HB2 )) (( resid 14 and name HA )) 3.248 1.548 3.999 peak 3225 weight 1.00000E+00 volume 1.91922E+05 ppm1 1.770 ppm2 3.941 !3
ASSI {76} (( resid 38 and name HB2 )) (( resid 14 and name HA )) 3.045 1.245 1.245 peak 3463 weight 1.00000E+00 volume 3.53543E+05 ppm1 3.938 ppm2 2.786
ASSI {77} (( resid 14 and name HA )) ( resid 14 and name HD# ) 2.831 1.031 1.031 peak 3468 weight 1.00000E+00 volume 6.49076E+05 ppm1 3.943 ppm2 1.687
OR {77} (( resid 14 and name HB1 )) (( resid 14 and name HA ))
ASSI {78} (( resid 39 and name HB2 )) (( resid 14 and name HA )) 3.226 1.426 1.426 peak 3470 weight 1.00000E+00 volume 1.85166E+05 ppm1 3.934 ppm2 4.314
ASSI {79} (( resid 14 and name HA )) (( resid 15 and name HN )) 3.385 1.585 1.585 peak 3476 weight 1.00000E+00 volume 1.29834E+05 ppm1 3.935 ppm2 9.281
ASSI {80} (( resid 68 and name HB1 )) (( resid 14 and name HA )) 3.082 1.382 3.982 peak 4022 weight 1.00000E+00 volume 2.51849E+05 ppm1 2.070 ppm2 3.930 !2
ASSI {81} (( resid 14 and name HB2 )) (( resid 14 and name HA )) 2.988 1.188 1.188 peak 4353 weight 1.00000E+00 volume 3.92033E+05 ppm1 1.847 ppm2 3.932
ASSI {82} (( resid 14 and name HB2 )) (( resid 69 and name HA )) 3.3 1.5 1.5 peak 4356 weight 1.00000E+00 volume 1.88576E+05 ppm1 1.846 ppm2 5.389
ASSI {83} (( resid 69 and name HG2 )) (( resid 14 and name HA )) 3.365 1.665 2.186 peak 5653 weight 1.00000E+00 volume 1.71423E+05 ppm1 2.077 ppm2 3.959 !1
ASSI {84} (( resid 14 and name HG1 )) (( resid 14 and name HA )) 3.288 1.488 1.488 peak 5710 weight 1.00000E+00 volume 1.44629E+05 ppm1 1.443 ppm2 3.939
ASSI {85} (( resid 14 and name HA )) (( resid 69 and name HA )) 3.266 1.466 1.466 peak 6221 weight 1.00000E+00 volume 1.55786E+05 ppm1 5.398 ppm2 3.935
ASSI {86} (( resid 14 and name HG1 )) (( resid 69 and name HA )) 3.096 1.396 1.986 peak 6231 weight 1.00000E+00 volume 2.57329E+05 ppm1 5.413 ppm2 1.458 !1
ASSI {87} (( resid 39 and name HA )) (( resid 14 and name HA )) 3.125 1.425 2.655 peak 7635 weight 1.00000E+00 volume 2.95827E+05 ppm1 4.959 ppm2 3.946 !2
ASSI {88} (( resid 39 and name HA )) ( resid 14 and name HD# ) 3.082 1.382 4.202 peak 7645 weight 1.00000E+00 volume 2.46934E+05 ppm1 4.950 ppm2 1.706 !2
ASSI {89} (( resid 14 and name HN )) ( resid 14 and name HD# ) 3.025 1.225 1.225 peak 8135 weight 1.00000E+00 volume 3.37931E+05 ppm1 1.694 ppm2 8.711
ASSI {90} (( resid 39 and name HB1 )) (( resid 14 and name HA )) 2.865 1.165 1.706 peak 8307 weight 1.00000E+00 volume 4.50198E+05 ppm1 3.747 ppm2 3.937 !1
ASSI {91} (( resid 14 and name HB2 )) (( resid 70 and name HA )) 3.417 1.717 3.796 peak 8733 weight 1.00000E+00 volume 1.29548E+05 ppm1 1.193 ppm2 1.843 !2
ASSI {92} (( resid 14 and name HB2 )) (( resid 14 and name HN )) 3.157 1.357 1.357 peak 9909 weight 1.00000E+00 volume 2.07594E+05 ppm1 1.855 ppm2 8.721
ASSI {93} (( resid 71 and name HA )) ( resid 14 and name HD# ) 2.899 1.199 5.479 peak 11185 weight 1.00000E+00 volume 4.68219E+05 ppm1 3.794 ppm2 1.708 !2
ASSI {94} (( resid 16 and name HB2 )) (( resid 15 and name HA )) 3.361 1.561 1.561 peak 2703 weight 1.00000E+00 volume 1.65717E+05 ppm1 2.070 ppm2 3.146
ASSI {95} (( resid 68 and name HB2 )) (( resid 15 and name HN )) 3.585 1.785 1.785 peak 4030 weight 1.00000E+00 volume 1.08150E+05 ppm1 2.137 ppm2 9.269
ASSI {96} (( resid 15 and name HB1 )) (( resid 15 and name HA )) 2.621 0.821 0.821 peak 6247 weight 1.00000E+00 volume 1.35364E+06 ppm1 2.822 ppm2 3.171
ASSI {97} (( resid 16 and name HA )) (( resid 18 and name HB )) 3.342 1.642 4.952 peak 4080 weight 1.00000E+00 volume 1.77090E+05 ppm1 2.871 ppm2 2.560 !2
ASSI {98} (( resid 17 and name HG2 )) (( resid 16 and name HN )) 3.104 1.304 1.304 peak 4141 weight 1.00000E+00 volume 2.51912E+05 ppm1 2.240 ppm2 7.865
ASSI {99} (( resid 17 and name HB1 )) (( resid 16 and name HN )) 2.956 1.256 2.516 peak 5213 weight 1.00000E+00 volume 3.54341E+05 ppm1 1.854 ppm2 7.866 !1
ASSI {100} (( resid 16 and name HA )) (( resid 17 and name HN )) 3.468 1.667 1.667 peak 7693 weight 1.00000E+00 volume 1.25950E+05 ppm1 2.573 ppm2 6.157
ASSI {101} (( resid 16 and name HA )) (( resid 16 and name HN )) 3.272 1.472 1.472 peak 7696 weight 1.00000E+00 volume 1.97485E+05 ppm1 2.572 ppm2 7.876
ASSI {102} (( resid 17 and name HG2 )) (( resid 17 and name HA )) 2.693 0.893 0.893 peak 2018 weight 1.00000E+00 volume 1.01222E+06 ppm1 4.579 ppm2 2.240
ASSI {103} (( resid 17 and name HG1 )) (( resid 17 and name HA )) 2.888 1.088 1.088 peak 4135 weight 1.00000E+00 volume 5.54799E+05 ppm1 2.399 ppm2 4.594
ASSI {104} (( resid 17 and name HG1 )) (( resid 17 and name HN )) 3.24 1.44 1.44 peak 4137 weight 1.00000E+00 volume 2.29390E+05 ppm1 2.398 ppm2 6.155
ASSI {105} ( resid 18 and name HG2#) (( resid 17 and name HA )) 3.375 1.675 2.445 peak 5534 weight 1.00000E+00 volume 5.21081E+05 ppm1 0.959 ppm2 4.584 !1
ASSI {106} (( resid 17 and name HA )) (( resid 20 and name HB1 )) 3.006 1.306 3.226 peak 5794 weight 1.00000E+00 volume 4.29582E+05 ppm1 2.223 ppm2 4.573 !1
ASSI {107} (( resid 17 and name HA )) (( resid 17 and name HB2 )) 3.032 1.232 1.232 peak 8335 weight 1.00000E+00 volume 2.74460E+05 ppm1 2.200 ppm2 4.574
ASSI {108} (( resid 17 and name HN )) (( resid 17 and name HB2 )) 3.513 1.713 1.713 peak 8338 weight 1.00000E+00 volume 1.16390E+05 ppm1 2.208 ppm2 6.167
ASSI {109} (( resid 17 and name HB2 )) (( resid 18 and name HN )) 3.52 1.72 1.72 peak 8340 weight 1.00000E+00 volume 8.39553E+04 ppm1 2.197 ppm2 8.835
ASSI {110} (( resid 17 and name HA )) (( resid 18 and name HA )) 3.208 1.508 1.818 peak 8677 weight 1.00000E+00 volume 2.45258E+05 ppm1 3.409 ppm2 4.581 !1
ASSI {111} (( resid 17 and name HN )) (( resid 17 and name HB1 )) 3.649 1.849 1.849 peak 11340 weight 1.00000E+00 volume 1.09685E+05 ppm1 1.861 ppm2 6.165
ASSI {112} ( resid 19 and name HB# ) (( resid 18 and name HA )) 3.081 1.381 1.711 peak 2341 weight 1.00000E+00 volume 2.75742E+05 ppm1 1.697 ppm2 3.396 !1
ASSI {113} ( resid 18 and name HG1#) (( resid 19 and name HA )) 3.799 1.999 1.999 peak 2490 weight 1.00000E+00 volume 1.00651E+05 ppm1 3.656 ppm2 0.902
ASSI {114} (( resid 18 and name HA )) (( resid 18 and name HB )) 3.301 1.501 1.501 peak 8669 weight 1.00000E+00 volume 1.66108E+05 ppm1 3.400 ppm2 2.881
ASSI {115} (( resid 20 and name HB2 )) (( resid 18 and name HA )) 3.289 1.589 4.619 peak 8671 weight 1.00000E+00 volume 1.90938E+05 ppm1 3.402 ppm2 1.730 !2
ASSI {116} ( resid 18 and name HG2#) (( resid 18 and name HA )) 2.897 1.098 1.098 peak 8674 weight 1.00000E+00 volume 1.55541E+06 ppm1 3.406 ppm2 0.943
ASSI {117} (( resid 18 and name HA )) (( resid 18 and name HN )) 2.833 1.033 1.033 peak 8679 weight 1.00000E+00 volume 6.43659E+05 ppm1 3.407 ppm2 8.843
ASSI {118} (( resid 19 and name HA )) ( resid 19 and name HB# ) 3.003 1.203 1.203 peak 2342 weight 1.00000E+00 volume 3.33734E+05 ppm1 1.697 ppm2 3.643
ASSI {119} ( resid 19 and name HB# ) (( resid 34 and name HA )) 3.056 1.356 3.496 peak 2343 weight 1.00000E+00 volume 3.10359E+05 ppm1 1.693 ppm2 4.800 !2
ASSI {120} ( resid 19 and name HB# ) (( resid 19 and name HN )) 2.974 1.174 1.174 peak 2349 weight 1.00000E+00 volume 4.39013E+05 ppm1 1.690 ppm2 8.724
ASSI {121} (( resid 19 and name HA )) (( resid 20 and name HD1 )) 3.378 1.678 4.329 peak 2483 weight 1.00000E+00 volume 2.50639E+05 ppm1 3.643 ppm2 3.473 !4
ASSI {122} (( resid 19 and name HA )) (( resid 19 and name HG2 )) 3.113 1.313 1.313 peak 3343 weight 1.00000E+00 volume 3.03640E+05 ppm1 1.127 ppm2 3.637
ASSI {123} (( resid 19 and name HA )) (( resid 19 and name HG1 )) 3.096 1.296 1.296 peak 3344 weight 1.00000E+00 volume 2.57873E+05 ppm1 0.775 ppm2 3.645
ASSI {124} (( resid 19 and name HA )) (( resid 20 and name HB2 )) 3.608 1.908 2.828 peak 4197 weight 1.00000E+00 volume 6.48159E+04 ppm1 1.713 ppm2 3.646 !1
ASSI {125} (( resid 19 and name HD2 )) (( resid 34 and name HA )) 3.173 1.373 1.373 peak 7375 weight 1.00000E+00 volume 2.68620E+05 ppm1 2.936 ppm2 4.805
ASSI {126} (( resid 19 and name HD1 )) (( resid 34 and name HA )) 3.254 1.554 1.984 peak 7376 weight 1.00000E+00 volume 1.69706E+05 ppm1 3.052 ppm2 4.807 !1
ASSI {127} (( resid 19 and name HD2 )) (( resid 34 and name HN )) 3.177 1.477 2.357 peak 7379 weight 1.00000E+00 volume 2.13766E+05 ppm1 2.931 ppm2 7.379 !1
ASSI {128} (( resid 19 and name HD1 )) (( resid 34 and name HN )) 3.106 1.406 3.276 peak 7380 weight 1.00000E+00 volume 2.62582E+05 ppm1 3.047 ppm2 7.373 !2
ASSI {129} (( resid 19 and name HD2 )) (( resid 19 and name HN )) 3.276 1.476 1.476 peak 7381 weight 1.00000E+00 volume 2.14307E+05 ppm1 2.932 ppm2 8.721
ASSI {130} (( resid 20 and name HB1 )) (( resid 20 and name HA )) 2.771 0.971 0.971 peak 4200 weight 1.00000E+00 volume 7.33397E+05 ppm1 2.217 ppm2 4.897
ASSI {131} (( resid 20 and name HB2 )) (( resid 21 and name HN )) 3.638 1.838 1.838 peak 4205 weight 1.00000E+00 volume 7.68707E+04 ppm1 1.717 ppm2 7.613
ASSI {132} (( resid 20 and name HD1 )) (( resid 20 and name HA )) 2.795 1.095 2.195 peak 4538 weight 1.00000E+00 volume 6.93784E+05 ppm1 3.469 ppm2 4.917 !1
ASSI {133} (( resid 20 and name HG1 )) (( resid 20 and name HA )) 3.329 1.529 1.529 peak 6754 weight 1.00000E+00 volume 1.90967E+05 ppm1 2.103 ppm2 4.907
ASSI {134} (( resid 20 and name HG2 )) (( resid 20 and name HA )) 3.265 1.465 1.465 peak 6755 weight 1.00000E+00 volume 2.15797E+05 ppm1 2.043 ppm2 4.907
ASSI {135} ( resid 34 and name HD1#) (( resid 20 and name HA )) 3.313 1.513 1.513 peak 7280 weight 1.00000E+00 volume 4.07313E+05 ppm1 4.912 ppm2 0.652
ASSI {136} (( resid 21 and name HA )) ( resid 7 and name HE# ) 3.199 1.499 4.299 peak 2102 weight 1.00000E+00 volume 2.61517E+05 ppm1 2.712 ppm2 4.613 !2
ASSI {137} (( resid 21 and name HA )) (( resid 21 and name HB1 )) 3.45 1.65 1.65 peak 5918 weight 1.00000E+00 volume 1.37936E+05 ppm1 2.078 ppm2 4.600
ASSI {138} (( resid 21 and name HA )) (( resid 9 and name HB )) 3.384 1.684 4.294 peak 11317 weight 1.00000E+00 volume 1.50781E+05 ppm1 3.596 ppm2 4.596 !1
ASSI {139} (( resid 9 and name HA )) (( resid 22 and name HB1 )) 3.285 1.585 2.726 peak 2896 weight 1.00000E+00 volume 1.60042E+05 ppm1 2.258 ppm2 4.439 !1
ASSI {140} (( resid 9 and name HA )) (( resid 22 and name HB2 )) 3.298 1.598 3.398 peak 5521 weight 1.00000E+00 volume 1.57650E+05 ppm1 4.439 ppm2 2.369 !2
ASSI {141} (( resid 22 and name HA )) (( resid 9 and name HA )) 3.061 1.26 1.26 peak 6402 weight 1.00000E+00 volume 3.12924E+05 ppm1 5.132 ppm2 4.434
ASSI {142} (( resid 22 and name HA )) (( resid 22 and name HB2 )) 2.942 1.143 1.143 peak 6404 weight 1.00000E+00 volume 4.55902E+05 ppm1 5.130 ppm2 2.378
ASSI {143} (( resid 22 and name HA )) (( resid 22 and name HB1 )) 2.954 1.154 1.154 peak 6405 weight 1.00000E+00 volume 3.65334E+05 ppm1 5.131 ppm2 2.250
ASSI {144} (( resid 22 and name HA )) (( resid 8 and name HG11)) 3.39 1.69 2.66 peak 6407 weight 1.00000E+00 volume 2.31955E+05 ppm1 5.122 ppm2 -0.463 !1
OR {144} ( resid 8 and name HG2#) (( resid 22 and name HA ))
ASSI {145} (( resid 23 and name HB1 )) (( resid 23 and name HA )) 3.051 1.251 1.251 peak 7236 weight 1.00000E+00 volume 3.45855E+05 ppm1 2.836 ppm2 4.662
ASSI {146} (( resid 23 and name HB2 )) (( resid 23 and name HA )) 3.087 1.287 1.287 peak 7237 weight 1.00000E+00 volume 3.68243E+05 ppm1 3.106 ppm2 4.652
ASSI {147} (( resid 6 and name HA )) (( resid 24 and name HB1 )) 3.408 1.708 2.618 peak 4459 weight 1.00000E+00 volume 1.11306E+05 ppm1 2.607 ppm2 4.818 !1
ASSI {148} ( resid 6 and name HG2#) (( resid 24 and name HA )) 3.894 2.194 3.534 peak 9435 weight 1.00000E+00 volume 1.11877E+05 ppm1 1.042 ppm2 5.345 !2
ASSI {149} (( resid 8 and name HA )) (( resid 24 and name HB1 )) 2.946 1.246 4.406 peak 9952 weight 1.00000E+00 volume 4.12788E+05 ppm1 2.612 ppm2 4.585 !3
ASSI {150} (( resid 25 and name HB1 )) (( resid 25 and name HA )) 3.016 1.216 1.216 peak 5767 weight 1.00000E+00 volume 3.39584E+05 ppm1 3.123 ppm2 4.903
ASSI {151} (( resid 25 and name HB1 )) (( resid 26 and name HA )) 2.972 1.172 1.172 peak 5768 weight 1.00000E+00 volume 4.31112E+05 ppm1 3.125 ppm2 4.859
ASSI {152} (( resid 25 and name HB1 )) (( resid 26 and name HN )) 3.295 1.494 1.494 peak 5771 weight 1.00000E+00 volume 1.76278E+05 ppm1 3.120 ppm2 8.121
ASSI {153} (( resid 25 and name HA )) ( resid 26 and name HB# ) 2.939 1.139 1.139 peak 6076 weight 1.00000E+00 volume 4.01767E+05 ppm1 4.903 ppm2 2.894
ASSI {154} (( resid 25 and name HB2 )) (( resid 25 and name HA )) 2.772 0.9715 0.9715 peak 6078 weight 1.00000E+00 volume 7.47844E+05 ppm1 4.905 ppm2 3.267
ASSI {155} (( resid 25 and name HA )) (( resid 47 and name HE3 )) 3.147 1.447 5.367 peak 6081 weight 1.00000E+00 volume 2.17842E+05 ppm1 4.908 ppm2 7.199 !3
ASSI {156} (( resid 85 and name HA )) (( resid 25 and name HN )) 3.493 1.793 3.753 peak 8451 weight 1.00000E+00 volume 1.08017E+05 ppm1 3.117 ppm2 8.196 !2
ASSI {157} ( resid 84 and name HG# ) (( resid 25 and name HA )) 3.22 1.52 4.82 peak 9183 weight 1.00000E+00 volume 1.47394E+05 ppm1 1.285 ppm2 4.906 !2
ASSI {158} ( resid 85 and name HB# ) (( resid 26 and name HN )) 3.26 1.56 3.1 peak 6996 weight 1.00000E+00 volume 5.82874E+05 ppm1 0.149 ppm2 8.128 !2
ASSI {159} (( resid 26 and name HA )) (( resid 27 and name HA )) 3.106 1.306 1.306 peak 8044 weight 1.00000E+00 volume 2.96544E+05 ppm1 5.023 ppm2 4.854
ASSI {160} (( resid 26 and name HA )) ( resid 26 and name HB# ) 2.853 1.053 1.053 peak 8341 weight 1.00000E+00 volume 5.46317E+05 ppm1 4.864 ppm2 2.897
ASSI {161} (( resid 26 and name HA )) (( resid 47 and name HE3 )) 3.046 1.346 3.536 peak 8343 weight 1.00000E+00 volume 3.03547E+05 ppm1 4.866 ppm2 7.211 !2
ASSI {162} (( resid 47 and name HZ3 )) (( resid 26 and name HA )) 3.203 1.403 1.403 peak 8344 weight 1.00000E+00 volume 2.22474E+05 ppm1 4.855 ppm2 6.870
ASSI {163} ( resid 84 and name HG# ) (( resid 26 and name HA )) 2.843 1.143 2.273 peak 8347 weight 1.00000E+00 volume 5.24218E+05 ppm1 4.863 ppm2 1.290 !1
ASSI {164} ( resid 8 and name HG2#) (( resid 26 and name HA )) 3.251 1.551 3.121 peak 8349 weight 1.00000E+00 volume 5.68294E+05 ppm1 4.873 ppm2 -0.465 !2
ASSI {165} (( resid 26 and name HA )) ( resid 8 and name HD1#) 3.192 1.492 4.502 peak 8350 weight 1.00000E+00 volume 5.86276E+05 ppm1 4.868 ppm2 -0.664 !2
ASSI {166} ( resid 26 and name HB# ) (( resid 27 and name HA )) 3.129 1.329 1.329 peak 11223 weight 1.00000E+00 volume 2.45857E+05 ppm1 5.017 ppm2 2.915
ASSI {167} ( resid 85 and name HB# ) (( resid 26 and name HA )) 3.24 1.54 1.94 peak 11343 weight 1.00000E+00 volume 5.44106E+05 ppm1 4.863 ppm2 0.136 !1
ASSI {168} (( resid 31 and name HA )) ( resid 27 and name HB# ) 3.331 1.631 4.531 peak 1952 weight 1.00000E+00 volume 1.84954E+05 ppm1 3.485 ppm2 4.828 !1
ASSI {169} (( resid 28 and name HA )) (( resid 27 and name HA )) 3.253 1.453 1.453 peak 8045 weight 1.00000E+00 volume 1.97011E+05 ppm1 5.024 ppm2 3.639
ASSI {170} (( resid 27 and name HA )) ( resid 27 and name HB# ) 2.913 1.113 1.113 peak 8046 weight 1.00000E+00 volume 5.04627E+05 ppm1 5.022 ppm2 3.490
ASSI {171} (( resid 27 and name HA )) (( resid 28 and name HN )) 3.044 1.244 1.244 peak 8055 weight 1.00000E+00 volume 3.22083E+05 ppm1 5.022 ppm2 9.235
ASSI {172} (( resid 28 and name HA )) (( resid 54 and name HA )) 3.405 1.606 1.606 peak 6183 weight 1.00000E+00 volume 1.30273E+05 ppm1 3.651 ppm2 3.224
ASSI {173} (( resid 28 and name HA )) ( resid 82 and name HB# ) 3.37 1.67 2.16 peak 6185 weight 1.00000E+00 volume 1.49161E+05 ppm1 3.634 ppm2 4.059 !1
ASSI {174} ( resid 28 and name HB# ) (( resid 28 and name HA )) 2.986 1.186 1.186 peak 6187 weight 1.00000E+00 volume 1.10918E+06 ppm1 3.644 ppm2 1.382
ASSI {175} ( resid 28 and name HB# ) (( resid 54 and name HA )) 3.228 1.428 1.428 peak 6957 weight 1.00000E+00 volume 6.35299E+05 ppm1 3.224 ppm2 1.386
ASSI {176} (( resid 54 and name HA )) (( resid 28 and name HN )) 3.309 1.609 4.18 peak 6962 weight 1.00000E+00 volume 1.77622E+05 ppm1 3.217 ppm2 9.245 !2
ASSI {177} ( resid 28 and name HB# ) (( resid 81 and name HA )) 3.551 1.851 4.491 peak 7436 weight 1.00000E+00 volume 3.51280E+05 ppm1 1.371 ppm2 3.834 !2
ASSI {178} ( resid 84 and name HG# ) (( resid 29 and name HA )) 3.341 1.641 6.452 peak 2317 weight 1.00000E+00 volume 1.85093E+05 ppm1 1.288 ppm2 4.771 !2
ASSI {179} (( resid 29 and name HB1 )) (( resid 29 and name HA )) 3.102 1.302 1.302 peak 6592 weight 1.00000E+00 volume 2.34569E+05 ppm1 2.688 ppm2 4.779
ASSI {180} (( resid 31 and name HB1 )) (( resid 29 and name HA )) 3.022 1.322 1.982 peak 6650 weight 1.00000E+00 volume 3.18401E+05 ppm1 3.658 ppm2 4.768 !1
ASSI {181} (( resid 30 and name HB1 )) (( resid 29 and name HA )) 3.033 1.333 1.753 peak 8240 weight 1.00000E+00 volume 3.57481E+05 ppm1 2.459 ppm2 4.769 !1
ASSI {182} (( resid 81 and name HB1 )) (( resid 29 and name HA )) 3.049 1.349 2.879 peak 8545 weight 1.00000E+00 volume 3.84430E+05 ppm1 3.366 ppm2 4.786 !2
ASSI {183} (( resid 81 and name HB2 )) (( resid 29 and name HA )) 3.061 1.361 4.02 peak 8547 weight 1.00000E+00 volume 2.59613E+05 ppm1 2.883 ppm2 4.783 !3
ASSI {184} (( resid 30 and name HA )) (( resid 30 and name HB1 )) 2.928 1.127 1.127 peak 5422 weight 1.00000E+00 volume 4.78852E+05 ppm1 5.050 ppm2 2.449
ASSI {185} (( resid 30 and name HA )) ( resid 30 and name HD# ) 3.162 1.362 1.362 peak 5426 weight 1.00000E+00 volume 4.64251E+05 ppm1 5.051 ppm2 6.868
ASSI {186} ( resid 30 and name HD# ) (( resid 82 and name HA )) 3.23 1.43 1.43 peak 5678 weight 1.00000E+00 volume 3.72513E+05 ppm1 4.288 ppm2 6.854
ASSI {187} ( resid 30 and name HD# ) (( resid 81 and name HA )) 3.775 1.975 1.975 peak 10101 weight 1.00000E+00 volume 1.21054E+05 ppm1 3.854 ppm2 6.855
ASSI {188} (( resid 31 and name HA )) (( resid 37 and name HB2 )) 3.668 1.968 4.129 peak 4610 weight 1.00000E+00 volume 1.22477E+05 ppm1 2.653 ppm2 4.848 !2
ASSI {189} (( resid 33 and name HA )) ( resid 32 and name HG2#) 3.677 1.877 1.877 peak 6577 weight 1.00000E+00 volume 1.88174E+05 ppm1 0.556 ppm2 4.418
ASSI {190} (( resid 32 and name HA )) ( resid 32 and name HG2#) 3.03 1.23 1.23 peak 8919 weight 1.00000E+00 volume 1.03993E+06 ppm1 3.668 ppm2 0.559
ASSI {191} (( resid 32 and name HA )) (( resid 32 and name HN )) 3.402 1.603 1.603 peak 8921 weight 1.00000E+00 volume 1.38209E+05 ppm1 3.671 ppm2 7.696
ASSI {192} (( resid 33 and name HB2 )) (( resid 34 and name HA )) 3.183 1.483 2.632 peak 2265 weight 1.00000E+00 volume 1.73155E+05 ppm1 3.181 ppm2 4.809 !2
ASSI {193} (( resid 33 and name HB2 )) (( resid 33 and name HA )) 3.047 1.247 1.247 peak 2727 weight 1.00000E+00 volume 3.58892E+05 ppm1 4.402 ppm2 3.180
ASSI {194} (( resid 34 and name HB1 )) (( resid 33 and name HA )) 3.412 1.611 1.611 peak 7078 weight 1.00000E+00 volume 1.01634E+05 ppm1 4.396 ppm2 1.604
ASSI {195} (( resid 37 and name HA )) ( resid 34 and name HD2#) 3.95 2.15 2.15 peak 4171 weight 1.00000E+00 volume 1.79208E+05 ppm1 0.830 ppm2 5.251
ASSI {196} (( resid 37 and name HA )) ( resid 34 and name HD1#) 4.061 2.261 2.261 peak 4172 weight 1.00000E+00 volume 1.31530E+05 ppm1 0.650 ppm2 5.257
ASSI {197} (( resid 37 and name HA )) (( resid 34 and name HG )) 3.255 1.555 2.655 peak 7311 weight 1.00000E+00 volume 1.77159E+05 ppm1 5.252 ppm2 1.643 !1
ASSI {198} ( resid 34 and name HD2#) (( resid 36 and name HN )) 4.341 2.541 2.541 peak 9845 weight 1.00000E+00 volume 1.00399E+05 ppm1 0.830 ppm2 7.915
ASSI {199} (( resid 35 and name HA )) ( resid 35 and name HB# ) 2.664 0.8645 0.8645 peak 5964 weight 1.00000E+00 volume 1.06060E+06 ppm1 3.955 ppm2 4.692
ASSI {200} (( resid 78 and name HB2 )) (( resid 36 and name HA )) 3.155 1.455 2.596 peak 3751 weight 1.00000E+00 volume 2.39584E+05 ppm1 3.171 ppm2 4.818 !1
ASSI {201} (( resid 78 and name HB1 )) (( resid 36 and name HA )) 3.529 1.829 2.649 peak 3752 weight 1.00000E+00 volume 1.05695E+05 ppm1 2.502 ppm2 4.826 !1
ASSI {202} ( resid 80 and name HD1#) (( resid 36 and name HA )) 3.458 1.758 2.708 peak 5894 weight 1.00000E+00 volume 3.65264E+05 ppm1 0.858 ppm2 4.793 !1
ASSI {203} (( resid 78 and name HB2 )) (( resid 37 and name HN )) 3.526 1.726 1.726 peak 3757 weight 1.00000E+00 volume 1.07208E+05 ppm1 3.167 ppm2 9.838
ASSI {204} (( resid 37 and name HA )) (( resid 37 and name HB1 )) 3.276 1.476 1.476 peak 4611 weight 1.00000E+00 volume 1.80980E+05 ppm1 2.774 ppm2 5.252
ASSI {205} (( resid 37 and name HA )) (( resid 37 and name HB2 )) 3.24 1.44 1.44 peak 4612 weight 1.00000E+00 volume 2.79921E+05 ppm1 2.644 ppm2 5.264
ASSI {206} (( resid 37 and name HA )) (( resid 78 and name HB1 )) 2.995 1.295 2.185 peak 7309 weight 1.00000E+00 volume 3.49977E+05 ppm1 5.249 ppm2 2.507 !1
ASSI {207} (( resid 38 and name HB1 )) (( resid 38 and name HN )) 3.238 1.438 1.438 peak 2843 weight 1.00000E+00 volume 2.20785E+05 ppm1 2.335 ppm2 8.104
ASSI {208} (( resid 38 and name HB2 )) (( resid 38 and name HN )) 3.288 1.488 1.488 peak 2845 weight 1.00000E+00 volume 1.50942E+05 ppm1 2.803 ppm2 8.090
ASSI {209} (( resid 78 and name HB2 )) (( resid 38 and name HA )) 3.412 1.611 1.611 peak 3753 weight 1.00000E+00 volume 1.40211E+05 ppm1 3.180 ppm2 5.316
ASSI {210} (( resid 38 and name HB1 )) (( resid 39 and name HA )) 3.592 1.792 1.792 peak 3887 weight 1.00000E+00 volume 9.55352E+04 ppm1 2.335 ppm2 4.962
ASSI {211} (( resid 38 and name HA )) (( resid 39 and name HN )) 3.264 1.464 1.464 peak 4781 weight 1.00000E+00 volume 1.82487E+05 ppm1 5.303 ppm2 8.207
ASSI {212} (( resid 40 and name HA )) (( resid 39 and name HB1 )) 3.449 1.749 2.209 peak 7000 weight 1.00000E+00 volume 1.55085E+05 ppm1 5.326 ppm2 3.743 !1
ASSI {213} (( resid 39 and name HB2 )) (( resid 39 and name HA )) 2.956 1.156 1.156 peak 7634 weight 1.00000E+00 volume 4.19411E+05 ppm1 4.962 ppm2 4.305
ASSI {214} (( resid 67 and name HB1 )) (( resid 39 and name HA )) 3.138 1.337 1.337 peak 7639 weight 1.00000E+00 volume 2.34761E+05 ppm1 4.952 ppm2 3.239
ASSI {215} (( resid 73 and name HN )) (( resid 39 and name HA )) 3.224 1.524 2.475 peak 7652 weight 1.00000E+00 volume 2.14344E+05 ppm1 4.960 ppm2 7.246 !1
ASSI {216} (( resid 39 and name HB2 )) (( resid 68 and name HA )) 3.061 1.261 1.261 peak 7683 weight 1.00000E+00 volume 3.55413E+05 ppm1 3.642 ppm2 4.317
ASSI {217} (( resid 39 and name HA )) (( resid 68 and name HA )) 3.411 1.711 2.681 peak 7684 weight 1.00000E+00 volume 1.79906E+05 ppm1 3.631 ppm2 4.953 !1
ASSI {218} (( resid 39 and name HB1 )) (( resid 39 and name HA )) 2.736 0.936 0.936 peak 8303 weight 1.00000E+00 volume 6.57170E+05 ppm1 3.751 ppm2 4.961
ASSI {219} (( resid 39 and name HB2 )) (( resid 73 and name HN )) 3.218 1.518 4.068 peak 8315 weight 1.00000E+00 volume 1.67314E+05 ppm1 4.309 ppm2 7.241 !2
ASSI {220} (( resid 39 and name HA )) (( resid 67 and name HA )) 3.086 1.386 3.086 peak 11042 weight 1.00000E+00 volume 3.10733E+05 ppm1 4.961 ppm2 5.155 !2
ASSI {221} (( resid 40 and name HN )) (( resid 40 and name HB )) 3.503 1.703 1.703 peak 3426 weight 1.00000E+00 volume 1.17256E+05 ppm1 1.155 ppm2 8.967
ASSI {222} (( resid 67 and name HB1 )) (( resid 40 and name HN )) 3.324 1.523 1.523 peak 4282 weight 1.00000E+00 volume 1.28482E+05 ppm1 3.232 ppm2 8.961
ASSI {223} (( resid 40 and name HA )) (( resid 40 and name HG11)) 3.11 1.31 1.31 peak 7003 weight 1.00000E+00 volume 2.83411E+05 ppm1 5.337 ppm2 1.450
ASSI {224} (( resid 40 and name HA )) (( resid 40 and name HB )) 3.261 1.461 1.461 peak 7004 weight 1.00000E+00 volume 1.75381E+05 ppm1 5.335 ppm2 1.151
ASSI {225} (( resid 40 and name HA )) ( resid 40 and name HG2#) 3.366 1.566 1.566 peak 7007 weight 1.00000E+00 volume 4.64497E+05 ppm1 5.332 ppm2 0.274
ASSI {226} (( resid 40 and name HA )) ( resid 40 and name HD1#) 3.653 1.853 1.853 peak 7008 weight 1.00000E+00 volume 2.75898E+05 ppm1 5.328 ppm2 -0.584
ASSI {227} (( resid 40 and name HA )) (( resid 40 and name HG12)) 3.592 1.792 1.792 peak 7478 weight 1.00000E+00 volume 9.09054E+04 ppm1 0.672 ppm2 5.339
ASSI {228} ( resid 40 and name HG2#) (( resid 8 and name HA )) 3.711 1.911 1.911 peak 7745 weight 1.00000E+00 volume 2.26386E+05 ppm1 0.269 ppm2 4.569
ASSI {229} ( resid 40 and name HG2#) (( resid 66 and name HA )) 3.816 2.015 2.015 peak 7746 weight 1.00000E+00 volume 1.32072E+05 ppm1 0.262 ppm2 4.807
ASSI {230} (( resid 73 and name HN )) ( resid 40 and name HG2#) 3.869 2.169 4.389 peak 7752 weight 1.00000E+00 volume 1.09302E+05 ppm1 0.260 ppm2 7.243 !2
ASSI {231} ( resid 40 and name HG2#) (( resid 41 and name HA )) 3.512 1.712 1.712 peak 7832 weight 1.00000E+00 volume 2.94632E+05 ppm1 5.035 ppm2 0.286
ASSI {232} (( resid 66 and name HA )) (( resid 41 and name HB2 )) 3.128 1.428 2.079 peak 2034 weight 1.00000E+00 volume 2.57112E+05 ppm1 1.775 ppm2 4.806 !1
ASSI {233} (( resid 41 and name HB2 )) (( resid 41 and name HA )) 2.995 1.195 1.195 peak 2037 weight 1.00000E+00 volume 4.00493E+05 ppm1 1.752 ppm2 5.028
ASSI {234} (( resid 41 and name HB2 )) (( resid 41 and name HN )) 3.148 1.348 1.348 peak 2039 weight 1.00000E+00 volume 2.33570E+05 ppm1 1.764 ppm2 8.587
ASSI {235} (( resid 41 and name HG1 )) (( resid 9 and name HA )) 3.033 1.333 5.273 peak 2313 weight 1.00000E+00 volume 3.23883E+05 ppm1 0.836 ppm2 4.417 !2
ASSI {236} (( resid 66 and name HA )) (( resid 41 and name HE2 )) 2.933 1.233 2.683 peak 2876 weight 1.00000E+00 volume 5.31458E+05 ppm1 2.106 ppm2 4.811 !2
ASSI {237} (( resid 66 and name HA )) (( resid 41 and name HE1 )) 2.835 1.135 1.975 peak 2877 weight 1.00000E+00 volume 6.03914E+05 ppm1 1.733 ppm2 4.809 !1
ASSI {238} (( resid 66 and name HG1 )) (( resid 41 and name HA )) 3.24 1.44 1.44 peak 2983 weight 1.00000E+00 volume 2.27350E+05 ppm1 1.844 ppm2 5.043
ASSI {239} (( resid 41 and name HD2 )) (( resid 8 and name HA )) 3.261 1.561 4.241 peak 3838 weight 1.00000E+00 volume 2.14229E+05 ppm1 4.555 ppm2 1.524 !1
ASSI {240} (( resid 9 and name HA )) (( resid 41 and name HN )) 3.24 1.54 1.981 peak 5527 weight 1.00000E+00 volume 1.38364E+05 ppm1 4.437 ppm2 8.573 !1
ASSI {241} (( resid 41 and name HD1 )) (( resid 41 and name HA )) 3.306 1.506 1.506 peak 7016 weight 1.00000E+00 volume 1.08574E+05 ppm1 1.370 ppm2 5.019
ASSI {242} (( resid 41 and name HE2 )) (( resid 68 and name HA )) 2.809 1.109 3.939 peak 7680 weight 1.00000E+00 volume 6.65238E+05 ppm1 3.642 ppm2 2.114 !1
ASSI {243} (( resid 41 and name HG1 )) (( resid 68 and name HA )) 3.652 1.952 3.752 peak 7682 weight 1.00000E+00 volume 1.24009E+05 ppm1 3.643 ppm2 0.826 !2
ASSI {244} (( resid 43 and name HB1 )) (( resid 41 and name HN )) 3.28 1.58 5.43 peak 7703 weight 1.00000E+00 volume 1.90733E+05 ppm1 2.084 ppm2 8.569 !2
ASSI {245} (( resid 41 and name HA )) (( resid 68 and name HA )) 2.986 1.286 3.606 peak 7822 weight 1.00000E+00 volume 3.88403E+05 ppm1 5.045 ppm2 3.625 !2
ASSI {246} ( resid 42 and name HG1#) (( resid 41 and name HA )) 3.385 1.685 2.315 peak 7830 weight 1.00000E+00 volume 3.72510E+05 ppm1 5.038 ppm2 0.743 !1
ASSI {247} (( resid 41 and name HG1 )) (( resid 41 and name HA )) 2.959 1.159 1.159 peak 7831 weight 1.00000E+00 volume 3.59810E+05 ppm1 5.040 ppm2 0.829
ASSI {248} (( resid 41 and name HA )) ( resid 8 and name HD1#) 3.569 1.869 3.579 peak 7833 weight 1.00000E+00 volume 2.41013E+05 ppm1 5.043 ppm2 -0.650 !1
ASSI {249} (( resid 41 and name HG2 )) (( resid 64 and name HA )) 3.655 1.955 4.705 peak 8019 weight 1.00000E+00 volume 1.00052E+05 ppm1 4.012 ppm2 1.334 !1
ASSI {250} (( resid 41 and name HB1 )) (( resid 68 and name HA )) 3.365 1.665 4.625 peak 8458 weight 1.00000E+00 volume 1.15923E+05 ppm1 1.633 ppm2 3.651 !2
ASSI {251} (( resid 66 and name HA )) (( resid 41 and name HB1 )) 3.11 1.41 2.47 peak 8461 weight 1.00000E+00 volume 2.64172E+05 ppm1 1.638 ppm2 4.810 !1
ASSI {252} (( resid 43 and name HG1 )) (( resid 42 and name HA )) 3.366 1.666 3.056 peak 3547 weight 1.00000E+00 volume 1.90881E+05 ppm1 2.090 ppm2 4.322 !1
ASSI {253} (( resid 8 and name HA )) ( resid 42 and name HG1#) 3.014 1.314 1.765 peak 6020 weight 1.00000E+00 volume 1.22820E+06 ppm1 0.731 ppm2 4.547 !1
ASSI {254} (( resid 7 and name HG1 )) (( resid 42 and name HA )) 2.788 1.088 4.718 peak 6021 weight 1.00000E+00 volume 8.84402E+05 ppm1 1.164 ppm2 4.332 !3
ASSI {255} (( resid 65 and name HN )) ( resid 42 and name HG1#) 3.816 2.015 2.015 peak 6029 weight 1.00000E+00 volume 1.99721E+05 ppm1 0.731 ppm2 8.784
ASSI {256} (( resid 8 and name HA )) (( resid 42 and name HA )) 3.154 1.354 1.354 peak 7062 weight 1.00000E+00 volume 2.12332E+05 ppm1 4.330 ppm2 4.578
ASSI {257} (( resid 42 and name HA )) ( resid 42 and name HG1#) 3.469 1.669 1.669 peak 7065 weight 1.00000E+00 volume 3.44731E+05 ppm1 4.320 ppm2 0.738
ASSI {258} (( resid 43 and name HB1 )) (( resid 42 and name HA )) 3.21 1.51 2.36 peak 7701 weight 1.00000E+00 volume 2.36505E+05 ppm1 2.089 ppm2 4.319 !1
ASSI {259} (( resid 44 and name HN )) (( resid 43 and name HG1 )) 3.386 1.686 2.096 peak 3552 weight 1.00000E+00 volume 1.24259E+05 ppm1 2.079 ppm2 8.630 !1
ASSI {260} (( resid 43 and name HB1 )) (( resid 6 and name HA )) 3.152 1.452 2.343 peak 4025 weight 1.00000E+00 volume 1.88552E+05 ppm1 2.071 ppm2 4.820 !1
ASSI {261} (( resid 43 and name HA )) (( resid 7 and name HB1 )) 3.029 1.329 2.489 peak 4624 weight 1.00000E+00 volume 3.97249E+05 ppm1 4.694 ppm2 1.685 !2
ASSI {262} (( resid 43 and name HA )) (( resid 44 and name HA2 )) 3.555 1.755 1.755 peak 5848 weight 1.00000E+00 volume 1.15514E+05 ppm1 3.979 ppm2 4.691
ASSI {263} (( resid 8 and name HA )) (( resid 43 and name HN )) 3.075 1.275 1.275 peak 7133 weight 1.00000E+00 volume 3.01572E+05 ppm1 4.569 ppm2 8.979
ASSI {264} (( resid 43 and name HA )) (( resid 43 and name HB1 )) 2.921 1.122 1.122 peak 7702 weight 1.00000E+00 volume 5.15926E+05 ppm1 2.088 ppm2 4.682
ASSI {265} (( resid 44 and name HA1 )) (( resid 64 and name HA )) 2.622 0.922 3.112 peak 5839 weight 1.00000E+00 volume 1.19406E+06 ppm1 4.356 ppm2 4.014 !1
ASSI {266} (( resid 44 and name HA2 )) (( resid 6 and name HA )) 3.325 1.625 2.375 peak 5845 weight 1.00000E+00 volume 1.24848E+05 ppm1 3.971 ppm2 4.812 !1
ASSI {267} (( resid 44 and name HA1 )) (( resid 6 and name HA )) 3.168 1.368 1.368 peak 5846 weight 1.00000E+00 volume 1.61973E+05 ppm1 4.355 ppm2 4.804
ASSI {268} (( resid 44 and name HA1 )) (( resid 8 and name HA )) 3.352 1.652 6.212 peak 5847 weight 1.00000E+00 volume 9.76627E+04 ppm1 4.354 ppm2 4.576 !2
ASSI {269} (( resid 44 and name HA2 )) (( resid 45 and name HN )) 3.282 1.482 1.482 peak 5849 weight 1.00000E+00 volume 1.71953E+05 ppm1 3.962 ppm2 7.724
ASSI {270} (( resid 44 and name HA2 )) (( resid 7 and name HN )) 3.28 1.58 3.42 peak 5850 weight 1.00000E+00 volume 1.63672E+05 ppm1 3.969 ppm2 8.550 !2
ASSI {271} (( resid 45 and name HA1 )) (( resid 6 and name HA )) 3.281 1.481 1.481 peak 7205 weight 1.00000E+00 volume 1.69674E+05 ppm1 4.038 ppm2 4.813
ASSI {272} (( resid 45 and name HA1 )) (( resid 46 and name HA )) 2.98 1.28 1.88 peak 7601 weight 1.00000E+00 volume 3.51507E+05 ppm1 4.857 ppm2 4.050 !1
ASSI {273} (( resid 62 and name HA )) ( resid 46 and name HG2#) 2.862 1.162 3.712 peak 4727 weight 1.00000E+00 volume 1.81412E+06 ppm1 0.907 ppm2 5.032 !3
ASSI {274} ( resid 46 and name HG2#) (( resid 86 and name HN )) 3.399 1.699 2.119 peak 4728 weight 1.00000E+00 volume 3.89061E+05 ppm1 0.912 ppm2 7.944 !1
ASSI {275} (( resid 62 and name HN )) ( resid 46 and name HG2#) 3.768 1.967 1.967 peak 4731 weight 1.00000E+00 volume 1.59833E+05 ppm1 0.897 ppm2 9.653
ASSI {276} (( resid 88 and name HN )) ( resid 46 and name HG2#) 3.22 1.52 3.29 peak 4958 weight 1.00000E+00 volume 6.52241E+05 ppm1 0.913 ppm2 8.704 !2
ASSI {277} (( resid 63 and name HB1 )) (( resid 46 and name HA )) 2.942 1.242 2.143 peak 7603 weight 1.00000E+00 volume 4.67538E+05 ppm1 4.862 ppm2 2.482 !1
ASSI {278} (( resid 63 and name HB2 )) (( resid 46 and name HA )) 2.858 1.158 2.088 peak 7605 weight 1.00000E+00 volume 6.04563E+05 ppm1 4.854 ppm2 2.012 !1
OR {278} ( resid 63 and name HG# ) (( resid 46 and name HA ))
ASSI {279} (( resid 61 and name HG11)) (( resid 46 and name HA )) 2.852 1.152 4.812 peak 7609 weight 1.00000E+00 volume 5.09747E+05 ppm1 4.858 ppm2 1.141 !3
ASSI {280} (( resid 62 and name HA )) (( resid 46 and name HA )) 2.856 1.156 3.116 peak 7610 weight 1.00000E+00 volume 5.26095E+05 ppm1 4.860 ppm2 5.021 !2
ASSI {281} (( resid 64 and name HA )) (( resid 46 and name HA )) 3.402 1.602 1.602 peak 8023 weight 1.00000E+00 volume 1.47640E+05 ppm1 4.008 ppm2 4.850
ASSI {282} (( resid 84 and name HA )) (( resid 47 and name HZ3 )) 3.108 1.308 1.308 peak 5043 weight 1.00000E+00 volume 2.64303E+05 ppm1 4.929 ppm2 6.870
ASSI {283} (( resid 84 and name HA )) (( resid 47 and name HE3 )) 3.052 1.252 1.252 peak 5044 weight 1.00000E+00 volume 2.94371E+05 ppm1 4.938 ppm2 7.200
ASSI {284} ( resid 48 and name HB# ) (( resid 47 and name HA )) 3.228 1.428 1.428 peak 5048 weight 1.00000E+00 volume 5.77849E+05 ppm1 4.864 ppm2 1.093
ASSI {285} ( resid 85 and name HB# ) (( resid 47 and name HA )) 3.29 1.49 1.49 peak 5049 weight 1.00000E+00 volume 5.50126E+05 ppm1 4.857 ppm2 0.136
ASSI {286} (( resid 85 and name HA )) (( resid 47 and name HA )) 2.824 1.024 1.024 peak 5051 weight 1.00000E+00 volume 5.84641E+05 ppm1 4.863 ppm2 3.127
ASSI {287} (( resid 47 and name HA )) (( resid 47 and name HE3 )) 3.029 1.229 1.229 peak 5052 weight 1.00000E+00 volume 3.02369E+05 ppm1 4.863 ppm2 7.212
ASSI {288} (( resid 47 and name HZ2 )) (( resid 47 and name HA )) 3.189 1.389 1.389 peak 5053 weight 1.00000E+00 volume 2.14730E+05 ppm1 4.855 ppm2 7.015
OR {288} (( resid 47 and name HD1 )) (( resid 47 and name HA ))
ASSI {289} (( resid 61 and name HB )) (( resid 47 and name HN )) 3.382 1.682 4.482 peak 5608 weight 1.00000E+00 volume 1.59218E+05 ppm1 2.073 ppm2 8.578 !2
ASSI {290} (( resid 84 and name HB1 )) (( resid 48 and name HA )) 2.888 1.188 3.028 peak 2193 weight 1.00000E+00 volume 5.16224E+05 ppm1 1.671 ppm2 5.259 !1
ASSI {291} ( resid 86 and name HG2#) (( resid 48 and name HN )) 3.604 1.804 1.804 peak 3987 weight 1.00000E+00 volume 2.60907E+05 ppm1 0.612 ppm2 9.570
ASSI {292} (( resid 48 and name HA )) ( resid 61 and name HG2#) 3.92 2.12 2.12 peak 4585 weight 1.00000E+00 volume 1.29928E+05 ppm1 0.691 ppm2 5.260
ASSI {293} (( resid 48 and name HA )) (( resid 61 and name HG12)) 3.431 1.731 2.941 peak 4996 weight 1.00000E+00 volume 1.18829E+05 ppm1 1.515 ppm2 5.259 !2
ASSI {294} (( resid 48 and name HA )) (( resid 62 and name HG )) 3.468 1.768 3.678 peak 6533 weight 1.00000E+00 volume 1.34882E+05 ppm1 1.067 ppm2 5.240 !1
ASSI {295} (( resid 48 and name HA )) ( resid 48 and name HB# ) 3.131 1.332 1.332 peak 6731 weight 1.00000E+00 volume 9.52267E+05 ppm1 1.102 ppm2 5.252
ASSI {296} ( resid 8 and name HG2#) (( resid 48 and name HN )) 4.9 3.1 3.1 peak 8985 weight 1.00000E+00 volume 1.12853E+05 ppm1 -0.461 ppm2 9.559
ASSI {297} (( resid 83 and name HB1 )) (( resid 49 and name HA )) 3.198 1.398 1.398 peak 4872 weight 1.00000E+00 volume 2.04932E+05 ppm1 5.368 ppm2 3.652
ASSI {298} ( resid 80 and name HD1#) (( resid 49 and name HA )) 3.697 1.897 1.897 peak 4876 weight 1.00000E+00 volume 1.98890E+05 ppm1 5.375 ppm2 0.851
ASSI {299} (( resid 49 and name HA )) ( resid 50 and name HD# ) 3.681 1.881 1.881 peak 4878 weight 1.00000E+00 volume 1.25486E+05 ppm1 5.378 ppm2 6.770
ASSI {300} (( resid 49 and name HN )) ( resid 80 and name HD1#) 3.853 2.153 2.493 peak 5877 weight 1.00000E+00 volume 1.50917E+05 ppm1 0.860 ppm2 9.030 !1
ASSI {301} ( resid 49 and name HG2#) (( resid 49 and name HA )) 3.294 1.494 1.494 peak 6476 weight 1.00000E+00 volume 7.59124E+05 ppm1 1.055 ppm2 5.371
ASSI {302} ( resid 49 and name HG1#) (( resid 49 and name HA )) 3.788 1.989 1.989 peak 6477 weight 1.00000E+00 volume 2.26767E+05 ppm1 0.796 ppm2 5.386
ASSI {303} (( resid 50 and name HA )) (( resid 50 and name HB2 )) 3.347 1.547 1.547 peak 2054 weight 1.00000E+00 volume 1.55386E+05 ppm1 3.336 ppm2 5.610
ASSI {304} (( resid 50 and name HB1 )) (( resid 56 and name HA )) 3.128 1.329 1.329 peak 6380 weight 1.00000E+00 volume 2.45898E+05 ppm1 4.927 ppm2 3.190
ASSI {305} (( resid 50 and name HA )) (( resid 52 and name HA )) 3.258 1.558 3.988 peak 7027 weight 1.00000E+00 volume 1.67040E+05 ppm1 5.602 ppm2 4.663 !2
ASSI {306} (( resid 50 and name HA )) (( resid 50 and name HB1 )) 3.196 1.396 1.396 peak 7029 weight 1.00000E+00 volume 2.17869E+05 ppm1 5.600 ppm2 3.183
ASSI {307} (( resid 50 and name HA )) (( resid 51 and name HB1 )) 3.316 1.616 2.466 peak 7032 weight 1.00000E+00 volume 1.95276E+05 ppm1 5.599 ppm2 2.495 !1
ASSI {308} (( resid 50 and name HA )) (( resid 51 and name HB2 )) 3.328 1.528 1.528 peak 10860 weight 1.00000E+00 volume 1.77753E+05 ppm1 5.617 ppm2 2.623
ASSI {309} (( resid 51 and name HB1 )) (( resid 51 and name HN )) 3.54 1.74 1.74 peak 3515 weight 1.00000E+00 volume 1.29170E+05 ppm1 2.479 ppm2 9.681
ASSI {310} (( resid 51 and name HA )) (( resid 51 and name HG1 )) 3.33 1.53 1.53 peak 4760 weight 1.00000E+00 volume 1.30992E+05 ppm1 2.706 ppm2 4.700
ASSI {311} (( resid 51 and name HG1 )) (( resid 80 and name HA )) 3.789 1.989 1.989 peak 4762 weight 1.00000E+00 volume 1.10187E+05 ppm1 2.701 ppm2 5.025
ASSI {312} (( resid 51 and name HA )) (( resid 80 and name HA )) 2.922 1.122 1.122 peak 8318 weight 1.00000E+00 volume 4.82797E+05 ppm1 4.694 ppm2 5.020
ASSI {313} (( resid 51 and name HA )) (( resid 51 and name HB1 )) 4.487 2.688 2.688 peak 8321 weight 1.00000E+00 volume 7.08448E+04 ppm1 4.691 ppm2 2.495
ASSI {314} (( resid 51 and name HA )) (( resid 51 and name HG2 )) 3.957 2.157 2.157 peak 8323 weight 1.00000E+00 volume 2.25718E+04 ppm1 4.692 ppm2 2.000
ASSI {315} ( resid 79 and name HG# ) (( resid 51 and name HA )) 3.825 2.026 2.026 peak 8324 weight 1.00000E+00 volume -1.77738E+04 ppm1 4.689 ppm2 1.670
ASSI {316} (( resid 51 and name HA )) (( resid 52 and name HG1 )) 4.035 2.235 2.235 peak 8325 weight 1.00000E+00 volume 2.43212E+04 ppm1 4.691 ppm2 1.493
ASSI {317} (( resid 51 and name HA )) ( resid 80 and name HD2#) 4.063 2.263 2.263 peak 11336 weight 1.00000E+00 volume 1.44462E+05 ppm1 4.698 ppm2 1.193
ASSI {318} (( resid 51 and name HA )) (( resid 51 and name HN )) 3.343 1.542 1.542 peak 11337 weight 1.00000E+00 volume 1.11455E+05 ppm1 4.682 ppm2 9.665
ASSI {319} (( resid 52 and name HB2 )) (( resid 52 and name HA )) 2.926 1.126 1.126 peak 6329 weight 1.00000E+00 volume 4.19456E+05 ppm1 1.216 ppm2 4.670
ASSI {320} (( resid 52 and name HB1 )) (( resid 52 and name HA )) 2.999 1.199 1.199 peak 6330 weight 1.00000E+00 volume 3.02613E+05 ppm1 1.811 ppm2 4.652
ASSI {321} (( resid 52 and name HB2 )) (( resid 56 and name HA )) 3.296 1.596 2.487 peak 6331 weight 1.00000E+00 volume 1.30710E+05 ppm1 1.226 ppm2 4.913 !1
ASSI {322} (( resid 53 and name HD2 )) (( resid 52 and name HA )) 3.138 1.338 1.338 peak 10389 weight 1.00000E+00 volume 2.95594E+05 ppm1 4.670 ppm2 3.387
ASSI {323} (( resid 53 and name HD1 )) (( resid 53 and name HA )) 3.361 1.561 1.561 peak 3617 weight 1.00000E+00 volume 9.64965E+04 ppm1 3.650 ppm2 3.900
ASSI {324} (( resid 53 and name HB1 )) (( resid 53 and name HA )) 3.0 1.2 1.2 peak 5380 weight 1.00000E+00 volume 3.61395E+05 ppm1 1.606 ppm2 3.884
ASSI {325} (( resid 53 and name HB2 )) (( resid 53 and name HA )) 2.902 1.102 1.102 peak 5381 weight 1.00000E+00 volume 4.74637E+05 ppm1 2.147 ppm2 3.896
ASSI {326} (( resid 53 and name HB2 )) (( resid 54 and name HA )) 3.079 1.379 1.968 peak 6955 weight 1.00000E+00 volume 2.69736E+05 ppm1 3.210 ppm2 2.144 !1
ASSI {327} (( resid 53 and name HA )) (( resid 54 and name HA )) 3.093 1.292 1.292 peak 6959 weight 1.00000E+00 volume 2.83966E+05 ppm1 3.210 ppm2 3.911
ASSI {328} (( resid 53 and name HA )) (( resid 82 and name HA )) 3.082 1.282 1.282 peak 7052 weight 1.00000E+00 volume 2.81936E+05 ppm1 4.298 ppm2 3.888
ASSI {329} (( resid 81 and name HB1 )) (( resid 53 and name HA )) 3.066 1.266 1.266 peak 8540 weight 1.00000E+00 volume 3.10953E+05 ppm1 3.369 ppm2 3.902
ASSI {330} (( resid 57 and name HA1 )) (( resid 53 and name HA )) 3.04 1.34 5.3 peak 10640 weight 1.00000E+00 volume 3.46411E+05 ppm1 3.668 ppm2 3.883 !2
ASSI {331} ( resid 53 and name HG# ) (( resid 54 and name HA )) 3.165 1.465 2.975 peak 10833 weight 1.00000E+00 volume 2.34757E+05 ppm1 3.211 ppm2 1.865 !1
ASSI {332} (( resid 55 and name HA )) (( resid 54 and name HA )) 3.354 1.554 1.554 peak 2476 weight 1.00000E+00 volume 1.49436E+05 ppm1 2.981 ppm2 3.209
ASSI {333} (( resid 54 and name HB1 )) (( resid 54 and name HA )) 2.802 1.002 1.002 peak 4003 weight 1.00000E+00 volume 5.73434E+05 ppm1 2.673 ppm2 3.210
ASSI {334} (( resid 54 and name HB2 )) (( resid 54 and name HA )) 2.915 1.115 1.115 peak 4004 weight 1.00000E+00 volume 4.18712E+05 ppm1 2.620 ppm2 3.210
ASSI {335} (( resid 84 and name HB1 )) (( resid 55 and name HN )) 3.536 1.736 1.736 peak 2197 weight 1.00000E+00 volume 1.52776E+05 ppm1 1.676 ppm2 7.387
OR {335} (( resid 84 and name HB1 )) ( resid 55 and name HE# )
ASSI {336} (( resid 84 and name HA )) ( resid 55 and name HE# ) 3.512 1.712 1.712 peak 5045 weight 1.00000E+00 volume 1.86793E+05 ppm1 4.940 ppm2 7.377
ASSI {337} ( resid 56 and name HB# ) (( resid 56 and name HA )) 2.628 0.828 0.828 peak 3435 weight 1.00000E+00 volume 3.82127E+06 ppm1 1.262 ppm2 4.916
ASSI {338} (( resid 57 and name HA1 )) (( resid 56 and name HA )) 3.058 1.358 1.748 peak 6378 weight 1.00000E+00 volume 3.01392E+05 ppm1 4.918 ppm2 3.667 !1
ASSI {339} (( resid 58 and name HA )) ( resid 58 and name HB# ) 2.948 1.148 1.148 peak 5674 weight 1.00000E+00 volume 3.77741E+05 ppm1 4.270 ppm2 2.893
ASSI {340} (( resid 61 and name HN )) ( resid 58 and name HB# ) 3.234 1.534 5.934 peak 7113 weight 1.00000E+00 volume 1.84157E+05 ppm1 2.889 ppm2 8.224 !2
ASSI {341} (( resid 60 and name HB1 )) (( resid 61 and name HN )) 3.295 1.494 1.494 peak 2818 weight 1.00000E+00 volume 2.05350E+05 ppm1 3.263 ppm2 8.199
ASSI {342} (( resid 60 and name HA )) ( resid 61 and name HG2#) 3.859 2.059 2.059 peak 4583 weight 1.00000E+00 volume 1.47689E+05 ppm1 0.696 ppm2 4.668
ASSI {343} (( resid 60 and name HA )) (( resid 61 and name HB )) 2.981 1.281 1.711 peak 5595 weight 1.00000E+00 volume 3.99696E+05 ppm1 2.070 ppm2 4.680 !1
ASSI {344} (( resid 60 and name HA )) (( resid 63 and name HD2 )) 3.167 1.467 5.347 peak 7428 weight 1.00000E+00 volume 1.80212E+05 ppm1 3.662 ppm2 4.681 !2
ASSI {345} (( resid 62 and name HA )) ( resid 61 and name HG2#) 3.253 1.453 1.453 peak 4584 weight 1.00000E+00 volume 6.25526E+05 ppm1 0.688 ppm2 5.039
ASSI {346} ( resid 61 and name HG2#) (( resid 61 and name HN )) 3.733 1.933 1.933 peak 4586 weight 1.00000E+00 volume 1.89648E+05 ppm1 0.687 ppm2 8.198
ASSI {347} (( resid 62 and name HN )) ( resid 61 and name HG2#) 3.434 1.635 1.635 peak 4588 weight 1.00000E+00 volume 3.57799E+05 ppm1 0.688 ppm2 9.653
ASSI {348} (( resid 61 and name HG12)) (( resid 61 and name HN )) 3.079 1.279 1.279 peak 4997 weight 1.00000E+00 volume 2.85032E+05 ppm1 1.514 ppm2 8.226
ASSI {349} ( resid 61 and name HD1#) (( resid 61 and name HN )) 3.7 1.9 1.9 peak 8011 weight 1.00000E+00 volume 2.41133E+05 ppm1 0.670 ppm2 8.229
ASSI {350} ( resid 61 and name HD1#) (( resid 62 and name HN )) 3.737 1.937 1.937 peak 11210 weight 1.00000E+00 volume 1.96831E+05 ppm1 0.665 ppm2 9.659
ASSI {351} (( resid 62 and name HN )) ( resid 62 and name HB# ) 3.336 1.536 1.536 peak 2527 weight 1.00000E+00 volume 1.31992E+05 ppm1 1.379 ppm2 9.646
ASSI {352} (( resid 63 and name HD2 )) (( resid 62 and name HA )) 2.574 0.774 0.774 peak 3363 weight 1.00000E+00 volume 1.38319E+06 ppm1 3.656 ppm2 5.027
ASSI {353} (( resid 63 and name HD1 )) (( resid 62 and name HA )) 2.664 0.864 0.864 peak 3364 weight 1.00000E+00 volume 1.11459E+06 ppm1 4.164 ppm2 5.036
ASSI {354} (( resid 62 and name HN )) (( resid 63 and name HD1 )) 3.25 1.45 1.45 peak 3370 weight 1.00000E+00 volume 2.06776E+05 ppm1 4.162 ppm2 9.634
ASSI {355} (( resid 73 and name HZ2 )) ( resid 62 and name HD1#) 3.748 1.948 1.948 peak 3610 weight 1.00000E+00 volume 2.14397E+05 ppm1 0.331 ppm2 7.269
OR {355} ( resid 62 and name HD1#) (( resid 73 and name HN ))
ASSI {356} ( resid 62 and name HD2#) (( resid 73 and name HN )) 3.634 1.934 3.524 peak 3611 weight 1.00000E+00 volume 2.37184E+05 ppm1 -0.264 ppm2 7.249 !2
ASSI {357} ( resid 62 and name HD1#) (( resid 62 and name HN )) 3.7 1.9 1.9 peak 3613 weight 1.00000E+00 volume 2.21051E+05 ppm1 0.331 ppm2 9.648
ASSI {358} ( resid 62 and name HD2#) (( resid 62 and name HN )) 4.07 2.27 2.27 peak 3614 weight 1.00000E+00 volume 1.31437E+05 ppm1 -0.267 ppm2 9.628
ASSI {359} ( resid 86 and name HG2#) (( resid 62 and name HA )) 3.804 2.104 4.114 peak 3980 weight 1.00000E+00 volume 1.85541E+05 ppm1 0.616 ppm2 5.030 !2
ASSI {360} (( resid 62 and name HN )) ( resid 86 and name HG2#) 3.607 1.807 1.807 peak 3988 weight 1.00000E+00 volume 2.59923E+05 ppm1 0.612 ppm2 9.644
ASSI {361} (( resid 62 and name HA )) (( resid 62 and name HG )) 3.01 1.21 1.21 peak 6531 weight 1.00000E+00 volume 4.15567E+05 ppm1 1.057 ppm2 5.032
ASSI {362} (( resid 73 and name HA )) (( resid 62 and name HG )) 3.351 1.651 2.821 peak 6532 weight 1.00000E+00 volume 1.56161E+05 ppm1 1.061 ppm2 5.335 !1
ASSI {363} (( resid 62 and name HN )) (( resid 62 and name HG )) 3.316 1.516 1.516 peak 6536 weight 1.00000E+00 volume 1.60314E+05 ppm1 1.061 ppm2 9.643
ASSI {364} (( resid 62 and name HA )) ( resid 62 and name HB# ) 2.878 1.078 1.078 peak 6813 weight 1.00000E+00 volume 5.12107E+05 ppm1 5.036 ppm2 1.394
ASSI {365} ( resid 62 and name HD2#) (( resid 62 and name HA )) 3.516 1.716 1.716 peak 6817 weight 1.00000E+00 volume 2.65358E+05 ppm1 5.025 ppm2 -0.258
ASSI {366} (( resid 62 and name HA )) ( resid 63 and name HG# ) 2.761 1.061 1.521 peak 7161 weight 1.00000E+00 volume 7.33974E+05 ppm1 2.004 ppm2 5.029 !1
ASSI {367} ( resid 62 and name HD2#) (( resid 73 and name HA )) 3.562 1.762 1.762 peak 8425 weight 1.00000E+00 volume 2.58814E+05 ppm1 5.318 ppm2 -0.246
ASSI {368} (( resid 64 and name HB2 )) (( resid 63 and name HA )) 3.569 1.769 1.769 peak 3863 weight 1.00000E+00 volume 1.18434E+05 ppm1 2.139 ppm2 4.984
ASSI {369} (( resid 64 and name HA )) (( resid 63 and name HB2 )) 3.139 1.439 1.979 peak 6353 weight 1.00000E+00 volume 2.81530E+05 ppm1 2.005 ppm2 4.007 !1
ASSI {370} (( resid 63 and name HB1 )) (( resid 63 and name HA )) 2.645 0.845 0.845 peak 6358 weight 1.00000E+00 volume 1.10922E+06 ppm1 2.485 ppm2 4.984
ASSI {371} (( resid 63 and name HB2 )) (( resid 63 and name HA )) 2.96 1.16 1.16 peak 6359 weight 1.00000E+00 volume 4.77454E+05 ppm1 2.027 ppm2 4.975
ASSI {372} (( resid 64 and name HN )) (( resid 63 and name HB1 )) 2.838 1.038 1.038 peak 6361 weight 1.00000E+00 volume 5.43862E+05 ppm1 2.479 ppm2 8.621
ASSI {373} (( resid 64 and name HN )) ( resid 63 and name HG# ) 3.49 1.69 1.69 peak 7163 weight 1.00000E+00 volume 1.16960E+05 ppm1 2.006 ppm2 8.620
ASSI {374} (( resid 64 and name HA )) (( resid 63 and name HB1 )) 2.696 0.996 3.516 peak 8014 weight 1.00000E+00 volume 1.00250E+06 ppm1 4.013 ppm2 2.471 !2
ASSI {375} (( resid 64 and name HG2 )) (( resid 64 and name HA )) 2.831 1.031 1.031 peak 5005 weight 1.00000E+00 volume 5.85999E+05 ppm1 2.343 ppm2 4.014
ASSI {376} (( resid 64 and name HA )) (( resid 64 and name HB2 )) 2.907 1.107 1.107 peak 8016 weight 1.00000E+00 volume 4.72051E+05 ppm1 4.012 ppm2 2.140
ASSI {377} (( resid 66 and name HA )) (( resid 65 and name HA1 )) 3.136 1.336 1.336 peak 6126 weight 1.00000E+00 volume 1.48989E+05 ppm1 3.896 ppm2 4.783
ASSI {378} (( resid 66 and name HA )) (( resid 66 and name HG2 )) 2.707 0.9065 0.9065 peak 2980 weight 1.00000E+00 volume 7.69080E+05 ppm1 2.243 ppm2 4.793
ASSI {379} (( resid 66 and name HA )) (( resid 66 and name HG1 )) 2.905 1.105 1.105 peak 2981 weight 1.00000E+00 volume 5.65768E+05 ppm1 1.846 ppm2 4.791
ASSI {380} (( resid 66 and name HA )) (( resid 68 and name HD1 )) 3.45 1.651 1.651 peak 3403 weight 1.00000E+00 volume 1.47697E+05 ppm1 3.909 ppm2 4.791
ASSI {381} (( resid 66 and name HA )) ( resid 66 and name HB# ) 2.784 0.984 0.984 peak 4100 weight 1.00000E+00 volume 6.87599E+05 ppm1 1.961 ppm2 4.798
ASSI {382} (( resid 67 and name HB1 )) (( resid 66 and name HA )) 3.205 1.505 2.365 peak 4274 weight 1.00000E+00 volume 2.03550E+05 ppm1 3.233 ppm2 4.809 !1
ASSI {383} (( resid 68 and name HG1 )) (( resid 67 and name HA )) 3.258 1.458 1.458 peak 2664 weight 1.00000E+00 volume 1.66182E+05 ppm1 2.209 ppm2 5.134
ASSI {384} (( resid 68 and name HG2 )) (( resid 67 and name HA )) 3.271 1.471 1.471 peak 2665 weight 1.00000E+00 volume 1.43606E+05 ppm1 1.925 ppm2 5.137
ASSI {385} (( resid 67 and name HB1 )) (( resid 72 and name HA )) 3.082 1.382 2.822 peak 4840 weight 1.00000E+00 volume 2.86704E+05 ppm1 4.388 ppm2 3.226 !1
ASSI {386} ( resid 67 and name HE# ) (( resid 67 and name HA )) 3.355 1.555 1.555 peak 7847 weight 1.00000E+00 volume 3.55937E+05 ppm1 5.141 ppm2 6.868
ASSI {387} (( resid 73 and name HN )) (( resid 67 and name HA )) 3.139 1.439 2.909 peak 7848 weight 1.00000E+00 volume 2.89421E+05 ppm1 5.145 ppm2 7.251 !1
ASSI {388} (( resid 67 and name HB2 )) (( resid 67 and name HA )) 2.809 1.009 1.009 peak 7850 weight 1.00000E+00 volume 5.94349E+05 ppm1 5.141 ppm2 3.784
ASSI {389} (( resid 72 and name HB1 )) (( resid 67 and name HA )) 2.928 1.228 1.908 peak 7855 weight 1.00000E+00 volume 4.28210E+05 ppm1 5.134 ppm2 2.536 !1
ASSI {390} ( resid 72 and name HG# ) (( resid 67 and name HA )) 2.808 1.108 1.648 peak 7858 weight 1.00000E+00 volume 6.43296E+05 ppm1 5.141 ppm2 1.889 !1
ASSI {391} (( resid 70 and name HA )) (( resid 67 and name HA )) 3.247 1.547 3.246 peak 7859 weight 1.00000E+00 volume 1.54492E+05 ppm1 5.140 ppm2 1.195 !1
ASSI {392} (( resid 73 and name HA )) (( resid 67 and name HA )) 3.181 1.481 3.551 peak 7860 weight 1.00000E+00 volume 2.04454E+05 ppm1 5.140 ppm2 5.299 !2
ASSI {393} (( resid 73 and name HA )) ( resid 67 and name HD# ) 3.206 1.406 1.406 peak 8414 weight 1.00000E+00 volume 4.08100E+05 ppm1 5.318 ppm2 7.043
ASSI {394} (( resid 70 and name HA )) (( resid 67 and name HB1 )) 3.557 1.757 1.757 peak 8737 weight 1.00000E+00 volume 9.85644E+04 ppm1 1.182 ppm2 3.234
ASSI {395} (( resid 67 and name HB1 )) (( resid 67 and name HA )) 2.939 1.139 1.139 peak 11122 weight 1.00000E+00 volume 4.24967E+05 ppm1 5.147 ppm2 3.240
ASSI {396} (( resid 68 and name HG1 )) (( resid 68 and name HA )) 3.301 1.501 1.501 peak 2660 weight 1.00000E+00 volume 1.36343E+05 ppm1 2.216 ppm2 3.652
ASSI {397} (( resid 68 and name HG2 )) (( resid 68 and name HA )) 2.566 0.866 1.556 peak 2661 weight 1.00000E+00 volume 1.43272E+06 ppm1 1.918 ppm2 3.651 !1
ASSI {398} (( resid 68 and name HD1 )) (( resid 68 and name HA )) 3.53 1.731 1.731 peak 3390 weight 1.00000E+00 volume 1.08020E+05 ppm1 3.920 ppm2 3.641
ASSI {399} (( resid 68 and name HB1 )) (( resid 68 and name HA )) 2.964 1.164 1.164 peak 4018 weight 1.00000E+00 volume 3.67536E+05 ppm1 2.071 ppm2 3.641
ASSI {400} (( resid 69 and name HG2 )) (( resid 68 and name HA )) 3.547 1.747 1.747 peak 5650 weight 1.00000E+00 volume 1.15984E+05 ppm1 2.072 ppm2 3.655
ASSI {401} ( resid 72 and name HD# ) (( resid 69 and name HN )) 2.913 1.213 1.893 peak 2470 weight 1.00000E+00 volume 4.58683E+05 ppm1 3.416 ppm2 6.923 !1
ASSI {402} (( resid 69 and name HB2 )) (( resid 69 and name HA )) 2.868 1.068 1.068 peak 3230 weight 1.00000E+00 volume 5.59210E+05 ppm1 1.765 ppm2 5.401
ASSI {403} (( resid 69 and name HB2 )) (( resid 69 and name HN )) 3.256 1.456 1.456 peak 3234 weight 1.00000E+00 volume 2.04201E+05 ppm1 1.759 ppm2 6.944
ASSI {404} (( resid 69 and name HB1 )) (( resid 72 and name HN )) 3.54 1.74 1.74 peak 3238 weight 1.00000E+00 volume 1.09402E+05 ppm1 2.189 ppm2 8.012
ASSI {405} (( resid 69 and name HB1 )) (( resid 71 and name HN )) 3.322 1.522 1.522 peak 3240 weight 1.00000E+00 volume 1.81581E+05 ppm1 2.187 ppm2 8.515
ASSI {406} (( resid 69 and name HB2 )) (( resid 70 and name HN )) 3.092 1.292 1.292 peak 3242 weight 1.00000E+00 volume 2.99645E+05 ppm1 1.767 ppm2 8.608
ASSI {407} (( resid 69 and name HG1 )) (( resid 69 and name HA )) 3.224 1.425 1.425 peak 5656 weight 1.00000E+00 volume 1.51736E+05 ppm1 1.934 ppm2 5.397
ASSI {408} (( resid 69 and name HG2 )) (( resid 69 and name HA )) 3.14 1.34 1.34 peak 5657 weight 1.00000E+00 volume 2.41700E+05 ppm1 2.083 ppm2 5.396
ASSI {409} (( resid 69 and name HG2 )) (( resid 70 and name HN )) 3.219 1.419 1.419 peak 5663 weight 1.00000E+00 volume 2.08518E+05 ppm1 2.082 ppm2 8.593
ASSI {410} (( resid 70 and name HB2 )) (( resid 69 and name HA )) 3.168 1.468 2.478 peak 6226 weight 1.00000E+00 volume 2.23005E+05 ppm1 5.413 ppm2 2.370 !1
ASSI {411} ( resid 72 and name HG# ) (( resid 70 and name HN )) 3.38 1.68 4.61 peak 4820 weight 1.00000E+00 volume 1.11121E+05 ppm1 1.889 ppm2 8.598 !3
ASSI {412} (( resid 70 and name HA )) ( resid 71 and name HB# ) 2.88 1.18 2.48 peak 5690 weight 1.00000E+00 volume 5.10848E+05 ppm1 1.759 ppm2 1.200 !1
ASSI {413} (( resid 70 and name HA )) (( resid 70 and name HN )) 3.389 1.589 1.589 peak 8743 weight 1.00000E+00 volume 1.35490E+05 ppm1 1.185 ppm2 8.588
ASSI {414} (( resid 71 and name HG2 )) (( resid 71 and name HN )) 3.034 1.234 1.234 peak 2014 weight 1.00000E+00 volume 3.29346E+05 ppm1 2.429 ppm2 8.525
ASSI {415} (( resid 75 and name HA1 )) (( resid 71 and name HA )) 3.429 1.729 3.659 peak 3493 weight 1.00000E+00 volume 1.08863E+05 ppm1 2.840 ppm2 3.776 !3
ASSI {416} (( resid 74 and name HA )) (( resid 71 and name HA )) 3.213 1.413 1.413 peak 7956 weight 1.00000E+00 volume 2.17725E+05 ppm1 3.789 ppm2 4.003
ASSI {417} (( resid 71 and name HA )) (( resid 75 and name HN )) 3.328 1.528 1.528 peak 7966 weight 1.00000E+00 volume 1.29770E+05 ppm1 3.792 ppm2 7.567
ASSI {418} (( resid 74 and name HN )) (( resid 71 and name HA )) 3.459 1.659 1.659 peak 7967 weight 1.00000E+00 volume 1.19042E+05 ppm1 3.791 ppm2 7.637
ASSI {419} (( resid 71 and name HN )) (( resid 71 and name HA )) 3.22 1.42 1.42 peak 7968 weight 1.00000E+00 volume 2.23574E+05 ppm1 3.789 ppm2 8.507
ASSI {420} ( resid 72 and name HD# ) (( resid 72 and name HA )) 2.481 0.781 1.74 peak 2462 weight 1.00000E+00 volume 2.13689E+06 ppm1 3.421 ppm2 4.391 !1
ASSI {421} ( resid 72 and name HG# ) (( resid 72 and name HA )) 2.583 0.7825 0.7825 peak 4848 weight 1.00000E+00 volume 1.35171E+06 ppm1 4.391 ppm2 1.895
ASSI {422} (( resid 74 and name HN )) (( resid 72 and name HA )) 3.11 1.31 1.31 peak 4856 weight 1.00000E+00 volume 2.79778E+05 ppm1 4.384 ppm2 7.645
ASSI {423} (( resid 72 and name HA )) (( resid 72 and name HE )) 3.097 1.397 2.537 peak 4857 weight 1.00000E+00 volume 2.73502E+05 ppm1 4.383 ppm2 7.709 !2
ASSI {424} (( resid 72 and name HB1 )) (( resid 72 and name HA )) 3.139 1.339 1.339 peak 7329 weight 1.00000E+00 volume 2.71123E+05 ppm1 2.535 ppm2 4.378
ASSI {425} (( resid 72 and name HB2 )) (( resid 72 and name HA )) 3.2 1.401 1.401 peak 7330 weight 1.00000E+00 volume 1.56764E+05 ppm1 2.427 ppm2 4.384
ASSI {426} (( resid 72 and name HB1 )) (( resid 72 and name HN )) 3.388 1.588 1.588 peak 7337 weight 1.00000E+00 volume 1.29101E+05 ppm1 2.543 ppm2 8.011
ASSI {427} (( resid 72 and name HB2 )) (( resid 72 and name HN )) 3.563 1.763 1.763 peak 7338 weight 1.00000E+00 volume 9.48413E+04 ppm1 2.427 ppm2 8.007
ASSI {428} ( resid 72 and name HG# ) (( resid 72 and name HN )) 3.223 1.423 1.423 peak 10085 weight 1.00000E+00 volume 1.72639E+05 ppm1 1.884 ppm2 8.031
ASSI {429} (( resid 73 and name HH2 )) (( resid 80 and name HA )) 3.426 1.726 3.317 peak 5685 weight 1.00000E+00 volume 1.55855E+05 ppm1 5.036 ppm2 6.684 !1
ASSI {430} (( resid 73 and name HN )) (( resid 74 and name HA )) 3.362 1.562 1.562 peak 6271 weight 1.00000E+00 volume 1.82098E+05 ppm1 4.009 ppm2 7.253
ASSI {431} (( resid 73 and name HB1 )) (( resid 73 and name HA )) 2.675 0.8755 0.8755 peak 8408 weight 1.00000E+00 volume 9.95220E+05 ppm1 5.322 ppm2 3.466
ASSI {432} (( resid 74 and name HB2 )) (( resid 73 and name HA )) 3.232 1.432 1.432 peak 8417 weight 1.00000E+00 volume 1.68664E+05 ppm1 5.316 ppm2 2.778
ASSI {433} ( resid 80 and name HD1#) (( resid 73 and name HA )) 3.682 1.982 5.132 peak 8422 weight 1.00000E+00 volume 1.78033E+05 ppm1 5.322 ppm2 0.858 !2
ASSI {434} (( resid 74 and name HG2 )) (( resid 73 and name HA )) 3.179 1.479 2.809 peak 8515 weight 1.00000E+00 volume 2.42066E+05 ppm1 2.596 ppm2 5.307 !1
ASSI {435} (( resid 74 and name HG1 )) (( resid 73 and name HN )) 3.734 1.934 1.934 peak 8517 weight 1.00000E+00 volume 9.33230E+04 ppm1 2.871 ppm2 7.246
ASSI {436} (( resid 73 and name HN )) (( resid 73 and name HB2 )) 3.139 1.339 1.339 peak 8717 weight 1.00000E+00 volume 2.68089E+05 ppm1 2.567 ppm2 7.245
ASSI {437} (( resid 74 and name HG1 )) (( resid 74 and name HA )) 2.876 1.076 1.076 peak 6265 weight 1.00000E+00 volume 4.72893E+05 ppm1 4.007 ppm2 2.883
ASSI {438} (( resid 74 and name HG2 )) (( resid 74 and name HA )) 2.843 1.043 1.043 peak 6267 weight 1.00000E+00 volume 6.19278E+05 ppm1 4.012 ppm2 2.609
ASSI {439} ( resid 74 and name HE# ) (( resid 74 and name HA )) 3.803 2.003 2.003 peak 9087 weight 1.00000E+00 volume 2.16749E+05 ppm1 2.407 ppm2 4.016
ASSI {440} (( resid 75 and name HA1 )) (( resid 76 and name HA )) 3.663 1.864 1.864 peak 3496 weight 1.00000E+00 volume 7.44183E+04 ppm1 2.842 ppm2 4.300
ASSI {441} (( resid 75 and name HA1 )) (( resid 75 and name HN )) 3.264 1.465 1.465 peak 3500 weight 1.00000E+00 volume 2.20886E+05 ppm1 2.841 ppm2 7.570
ASSI {442} (( resid 75 and name HA2 )) (( resid 75 and name HN )) 3.338 1.538 1.538 peak 3501 weight 1.00000E+00 volume 1.75866E+05 ppm1 3.634 ppm2 7.572
ASSI {443} (( resid 76 and name HA )) ( resid 76 and name HD2#) 2.932 1.132 1.132 peak 5311 weight 1.00000E+00 volume 1.43356E+06 ppm1 4.317 ppm2 0.734
ASSI {444} (( resid 76 and name HB2 )) (( resid 76 and name HA )) 2.691 0.891 0.891 peak 6362 weight 1.00000E+00 volume 1.00833E+06 ppm1 4.318 ppm2 1.458
ASSI {445} (( resid 76 and name HB1 )) (( resid 76 and name HA )) 2.782 0.982 0.982 peak 6363 weight 1.00000E+00 volume 8.11398E+05 ppm1 4.318 ppm2 1.281
ASSI {446} (( resid 76 and name HG )) (( resid 76 and name HA )) 2.817 1.018 1.018 peak 6364 weight 1.00000E+00 volume 6.46727E+05 ppm1 4.320 ppm2 1.640
ASSI {447} (( resid 78 and name HB1 )) (( resid 78 and name HA )) 3.021 1.22 1.22 peak 3748 weight 1.00000E+00 volume 3.75538E+05 ppm1 2.496 ppm2 4.485
ASSI {448} (( resid 78 and name HB2 )) (( resid 78 and name HA )) 2.781 0.981 0.981 peak 4589 weight 1.00000E+00 volume 7.27549E+05 ppm1 4.483 ppm2 3.166
ASSI {449} (( resid 79 and name HA )) (( resid 81 and name HN )) 3.296 1.596 2.696 peak 7977 weight 1.00000E+00 volume 1.70436E+05 ppm1 4.685 ppm2 8.888 !1
ASSI {450} (( resid 79 and name HA )) ( resid 79 and name HD# ) 3.234 1.434 1.434 peak 11188 weight 1.00000E+00 volume 2.78640E+05 ppm1 4.690 ppm2 3.226
ASSI {451} ( resid 80 and name HD2#) (( resid 81 and name HA )) 3.591 1.891 2.461 peak 4885 weight 1.00000E+00 volume 1.60624E+05 ppm1 3.836 ppm2 1.173 !1
ASSI {452} ( resid 80 and name HD1#) (( resid 80 and name HA )) 3.511 1.711 1.711 peak 5680 weight 1.00000E+00 volume 2.38880E+05 ppm1 5.030 ppm2 0.848
ASSI {453} ( resid 80 and name HD2#) (( resid 80 and name HA )) 3.317 1.518 1.518 peak 5681 weight 1.00000E+00 volume 4.47109E+05 ppm1 5.036 ppm2 1.194
ASSI {454} (( resid 81 and name HB1 )) (( resid 81 and name HA )) 2.923 1.123 1.123 peak 8538 weight 1.00000E+00 volume 4.80204E+05 ppm1 3.367 ppm2 3.831
ASSI {455} (( resid 81 and name HB2 )) (( resid 81 and name HA )) 3.054 1.254 1.254 peak 8541 weight 1.00000E+00 volume 3.96646E+05 ppm1 2.885 ppm2 3.856
ASSI {456} (( resid 81 and name HB1 )) (( resid 82 and name HN )) 3.87 2.07 2.07 peak 8549 weight 1.00000E+00 volume 9.38236E+04 ppm1 3.373 ppm2 7.538
ASSI {457} (( resid 81 and name HB1 )) (( resid 81 and name HN )) 3.729 1.929 1.929 peak 8551 weight 1.00000E+00 volume 6.74373E+04 ppm1 3.360 ppm2 8.879
ASSI {458} (( resid 83 and name HA )) (( resid 81 and name HN )) 3.377 1.677 3.637 peak 11484 weight 1.00000E+00 volume 1.38329E+05 ppm1 6.437 ppm2 8.891 !2
ASSI {459} (( resid 82 and name HA )) ( resid 82 and name HB# ) 3.257 1.457 1.457 peak 5672 weight 1.00000E+00 volume 1.93230E+05 ppm1 4.290 ppm2 4.055
ASSI {460} (( resid 84 and name HA )) (( resid 83 and name HB2 )) 2.456 0.756 2.646 peak 5033 weight 1.00000E+00 volume 2.33259E+06 ppm1 4.936 ppm2 3.748 !1
ASSI {461} (( resid 84 and name HB2 )) (( resid 83 and name HA )) 3.513 1.712 1.712 peak 11480 weight 1.00000E+00 volume 1.45969E+05 ppm1 6.437 ppm2 1.590
ASSI {462} (( resid 84 and name HA )) ( resid 84 and name HD# ) 2.799 1.099 1.589 peak 5036 weight 1.00000E+00 volume 6.17731E+05 ppm1 4.938 ppm2 2.330 !1
ASSI {463} (( resid 84 and name HA )) (( resid 84 and name HB1 )) 2.602 0.802 0.802 peak 5038 weight 1.00000E+00 volume 1.28030E+06 ppm1 4.929 ppm2 1.682
ASSI {464} (( resid 84 and name HA )) ( resid 85 and name HB# ) 3.364 1.564 1.564 peak 10163 weight 1.00000E+00 volume 4.15072E+05 ppm1 4.930 ppm2 0.127
ASSI {465} (( resid 86 and name HB )) (( resid 85 and name HA )) 3.21 1.51 2.089 peak 3375 weight 1.00000E+00 volume 2.06690E+05 ppm1 1.538 ppm2 3.125 !1
ASSI {466} ( resid 86 and name HG2#) (( resid 85 and name HN )) 3.553 1.753 1.753 peak 3984 weight 1.00000E+00 volume 2.76486E+05 ppm1 0.612 ppm2 8.180
ASSI {467} (( resid 86 and name HA )) (( resid 85 and name HA )) 3.217 1.417 1.417 peak 5152 weight 1.00000E+00 volume 2.51933E+05 ppm1 3.679 ppm2 3.099
ASSI {468} ( resid 85 and name HB# ) (( resid 85 and name HA )) 3.205 1.405 1.405 peak 8444 weight 1.00000E+00 volume 6.67117E+05 ppm1 3.107 ppm2 0.146
ASSI {469} (( resid 85 and name HA )) (( resid 86 and name HN )) 3.2 1.401 1.401 peak 8450 weight 1.00000E+00 volume 1.49106E+05 ppm1 3.115 ppm2 7.954
ASSI {470} (( resid 85 and name HA )) (( resid 87 and name HA )) 3.404 1.704 3.524 peak 11392 weight 1.00000E+00 volume 9.94394E+04 ppm1 3.124 ppm2 4.629 !2
ASSI {471} (( resid 86 and name HB )) (( resid 86 and name HN )) 3.2 1.4 1.4 peak 3382 weight 1.00000E+00 volume 1.95758E+05 ppm1 1.539 ppm2 7.950
ASSI {472} ( resid 86 and name HG2#) (( resid 86 and name HN )) 3.235 1.435 1.435 peak 3983 weight 1.00000E+00 volume 6.03596E+05 ppm1 0.613 ppm2 7.943
ASSI {473} (( resid 86 and name HA )) ( resid 87 and name HB# ) 3.181 1.381 1.381 peak 5151 weight 1.00000E+00 volume 1.87724E+05 ppm1 3.670 ppm2 3.042
ASSI {474} (( resid 86 and name HA )) (( resid 87 and name HA )) 3.467 1.667 1.667 peak 5157 weight 1.00000E+00 volume 1.17566E+05 ppm1 3.678 ppm2 4.654
ASSI {475} (( resid 86 and name HA )) (( resid 87 and name HN )) 2.727 0.9265 0.9265 peak 5159 weight 1.00000E+00 volume 8.26890E+05 ppm1 3.675 ppm2 8.630
ASSI {476} (( resid 88 and name HB2 )) (( resid 87 and name HA )) 3.186 1.486 2.466 peak 3678 weight 1.00000E+00 volume 2.35625E+05 ppm1 1.480 ppm2 4.635 !1
ASSI {477} (( resid 88 and name HA )) (( resid 89 and name HG2 )) 2.869 1.169 1.859 peak 1975 weight 1.00000E+00 volume 5.46715E+05 ppm1 1.906 ppm2 4.553 !1
ASSI {478} (( resid 88 and name HA )) (( resid 89 and name HG1 )) 2.917 1.217 1.787 peak 1976 weight 1.00000E+00 volume 4.65231E+05 ppm1 1.822 ppm2 4.554 !1
ASSI {479} ( resid 88 and name HD1#) (( resid 88 and name HA )) 2.836 1.036 1.036 peak 2597 weight 1.00000E+00 volume 2.33856E+06 ppm1 0.734 ppm2 4.550
ASSI {480} (( resid 88 and name HB2 )) (( resid 89 and name HA )) 3.081 1.381 2.531 peak 3674 weight 1.00000E+00 volume 3.03267E+05 ppm1 1.475 ppm2 4.518 !2
ASSI {481} (( resid 88 and name HB2 )) (( resid 88 and name HA )) 2.961 1.161 1.161 peak 3675 weight 1.00000E+00 volume 4.78313E+05 ppm1 1.476 ppm2 4.554
ASSI {482} (( resid 88 and name HB1 )) (( resid 88 and name HA )) 2.958 1.159 1.159 peak 3676 weight 1.00000E+00 volume 4.06184E+05 ppm1 1.608 ppm2 4.563
ASSI {483} (( resid 88 and name HB1 )) (( resid 89 and name HA )) 3.046 1.346 3.236 peak 3677 weight 1.00000E+00 volume 2.86183E+05 ppm1 1.608 ppm2 4.523 !2
ASSI {484} (( resid 88 and name HA )) (( resid 88 and name HG )) 2.869 1.169 1.619 peak 4521 weight 1.00000E+00 volume 6.07891E+05 ppm1 1.593 ppm2 4.558 !1
ASSI {485} (( resid 89 and name HD2 )) (( resid 88 and name HA )) 2.61 0.81 0.81 peak 5448 weight 1.00000E+00 volume 1.24988E+06 ppm1 4.549 ppm2 3.613
ASSI {486} ( resid 88 and name HD2#) (( resid 88 and name HA )) 3.316 1.515 1.515 peak 6570 weight 1.00000E+00 volume 7.17625E+05 ppm1 0.797 ppm2 4.564
ASSI {487} (( resid 89 and name HB2 )) (( resid 89 and name HA )) 2.415 0.615 0.615 peak 6159 weight 1.00000E+00 volume 3.00020E+06 ppm1 4.532 ppm2 2.271
ASSI {488} (( resid 89 and name HB1 )) (( resid 89 and name HA )) 2.539 0.739 0.739 peak 6160 weight 1.00000E+00 volume 1.84329E+06 ppm1 4.531 ppm2 2.021
ASSI {489} (( resid 89 and name HD1 )) (( resid 89 and name HA )) 2.619 0.919 1.489 peak 6626 weight 1.00000E+00 volume 1.17258E+06 ppm1 3.678 ppm2 4.533 !1
ASSI {490} (( resid 89 and name HD2 )) (( resid 89 and name HA )) 2.575 0.875 1.644 peak 6627 weight 1.00000E+00 volume 1.50535E+06 ppm1 3.624 ppm2 4.532 !1
ASSI {491} (( resid 90 and name HN )) (( resid 90 and name HA )) 2.591 0.7915 0.7915 peak 4969 weight 1.00000E+00 volume 1.41150E+06 ppm1 4.384 ppm2 8.684
ASSI {492} (( resid 90 and name HB2 )) (( resid 91 and name HN )) 2.545 0.845 1.985 peak 6504 weight 1.00000E+00 volume 2.04957E+06 ppm1 3.887 ppm2 8.630 !1
ASSI {493} (( resid 90 and name HB2 )) (( resid 90 and name HA )) 2.371 0.571 0.571 peak 6508 weight 1.00000E+00 volume 2.43535E+06 ppm1 3.876 ppm2 4.385
ASSI {494} (( resid 91 and name HA1 )) (( resid 92 and name HN )) 2.842 1.042 1.042 peak 2908 weight 1.00000E+00 volume 5.58345E+05 ppm1 3.888 ppm2 8.076
ASSI {495} (( resid 91 and name HA1 )) (( resid 91 and name HN )) 2.851 1.05 1.05 peak 2910 weight 1.00000E+00 volume 5.91173E+05 ppm1 3.889 ppm2 8.643
ASSI {496} (( resid 93 and name HA )) (( resid 92 and name HN )) 3.451 1.751 2.991 peak 3110 weight 1.00000E+00 volume 1.18469E+05 ppm1 4.481 ppm2 8.085 !2
ASSI {497} (( resid 94 and name HB1 )) (( resid 93 and name HA )) 3.353 1.653 2.623 peak 3100 weight 1.00000E+00 volume 1.51046E+05 ppm1 4.483 ppm2 2.770 !1
ASSI {498} (( resid 93 and name HG1 )) (( resid 93 and name HA )) 2.709 0.9095 0.9095 peak 3102 weight 1.00000E+00 volume 9.91604E+05 ppm1 4.483 ppm2 2.227
ASSI {499} (( resid 93 and name HG2 )) (( resid 93 and name HA )) 2.664 0.964 1.715 peak 3103 weight 1.00000E+00 volume 1.15474E+06 ppm1 4.487 ppm2 2.281 !1
ASSI {500} (( resid 93 and name HB1 )) (( resid 93 and name HA )) 2.582 0.782 0.782 peak 3104 weight 1.00000E+00 volume 1.56139E+06 ppm1 4.485 ppm2 1.968
ASSI {501} (( resid 93 and name HB2 )) (( resid 93 and name HA )) 2.658 0.858 0.858 peak 3105 weight 1.00000E+00 volume 1.20852E+06 ppm1 4.483 ppm2 1.780
ASSI {502} ( resid 94 and name HD# ) (( resid 93 and name HA )) 3.324 1.524 1.524 peak 3107 weight 1.00000E+00 volume 3.42179E+05 ppm1 4.483 ppm2 6.636
ASSI {503} (( resid 93 and name HA )) (( resid 93 and name HN )) 3.029 1.229 1.229 peak 3109 weight 1.00000E+00 volume 3.42457E+05 ppm1 4.487 ppm2 7.822
ASSI {504} (( resid 93 and name HA )) (( resid 94 and name HN )) 2.631 0.831 0.831 peak 3111 weight 1.00000E+00 volume 1.27391E+06 ppm1 4.480 ppm2 8.353
ASSI {505} (( resid 93 and name HG2 )) (( resid 94 and name HN )) 3.357 1.657 2.277 peak 4515 weight 1.00000E+00 volume 1.56646E+05 ppm1 2.286 ppm2 8.357 !1
ASSI {506} (( resid 95 and name HA )) (( resid 93 and name HG2 )) 3.224 1.524 2.975 peak 7042 weight 1.00000E+00 volume 1.99025E+05 ppm1 5.017 ppm2 2.281 !1
ASSI {507} (( resid 94 and name HA )) (( resid 94 and name HN )) 3.051 1.251 1.251 peak 1957 weight 1.00000E+00 volume 2.54251E+05 ppm1 4.495 ppm2 8.346
ASSI {508} (( resid 94 and name HA )) (( resid 96 and name HN )) 2.937 1.237 3.347 peak 1958 weight 1.00000E+00 volume 4.41761E+05 ppm1 4.504 ppm2 9.050 !2
ASSI {509} (( resid 94 and name HA )) (( resid 94 and name HB2 )) 3.102 1.302 1.302 peak 1960 weight 1.00000E+00 volume 2.50994E+05 ppm1 4.503 ppm2 2.704
ASSI {510} (( resid 95 and name HB2 )) (( resid 94 and name HA )) 3.104 1.404 2.004 peak 1964 weight 1.00000E+00 volume 2.20131E+05 ppm1 4.496 ppm2 1.544 !1
OR {510} (( resid 94 and name HA )) (( resid 95 and name HD2 ))
ASSI {511} ( resid 95 and name HG# ) (( resid 94 and name HA )) 3.199 1.499 2.899 peak 2408 weight 1.00000E+00 volume 1.85309E+05 ppm1 1.285 ppm2 4.506 !2
ASSI {512} (( resid 94 and name HA )) (( resid 95 and name HE2 )) 3.284 1.584 3.784 peak 4796 weight 1.00000E+00 volume 1.81857E+05 ppm1 2.927 ppm2 4.491 !2
ASSI {513} (( resid 94 and name HA )) (( resid 95 and name HE1 )) 3.243 1.543 4.173 peak 4798 weight 1.00000E+00 volume 2.13645E+05 ppm1 2.761 ppm2 4.478 !2
ASSI {514} (( resid 94 and name HB1 )) (( resid 95 and name HA )) 3.262 1.562 1.962 peak 6797 weight 1.00000E+00 volume 1.85914E+05 ppm1 2.773 ppm2 5.010 !1
ASSI {515} (( resid 94 and name HB1 )) (( resid 94 and name HN )) 3.283 1.483 1.483 peak 6805 weight 1.00000E+00 volume 1.17356E+05 ppm1 2.778 ppm2 8.364
ASSI {516} (( resid 95 and name HD2 )) (( resid 95 and name HA )) 3.122 1.422 1.792 peak 2092 weight 1.00000E+00 volume 2.60880E+05 ppm1 1.528 ppm2 5.004 !1
ASSI {517} (( resid 95 and name HD1 )) (( resid 95 and name HA )) 3.351 1.551 1.551 peak 2093 weight 1.00000E+00 volume 1.50569E+05 ppm1 1.691 ppm2 4.993
ASSI {518} (( resid 95 and name HD2 )) (( resid 96 and name HN )) 3.452 1.652 1.652 peak 2096 weight 1.00000E+00 volume 1.33113E+05 ppm1 1.535 ppm2 9.048
ASSI {519} (( resid 95 and name HD1 )) (( resid 96 and name HA )) 2.91 1.21 3.861 peak 2289 weight 1.00000E+00 volume 4.92496E+05 ppm1 1.681 ppm2 4.812 !2
ASSI {520} ( resid 95 and name HG# ) (( resid 95 and name HN )) 3.139 1.339 1.339 peak 2413 weight 1.00000E+00 volume 2.36582E+05 ppm1 1.268 ppm2 8.972
ASSI {521} (( resid 95 and name HB1 )) (( resid 95 and name HA )) 3.094 1.294 1.294 peak 2713 weight 1.00000E+00 volume 2.27650E+05 ppm1 2.080 ppm2 5.005
ASSI {522} (( resid 95 and name HB2 )) (( resid 95 and name HA )) 2.947 1.147 1.147 peak 2714 weight 1.00000E+00 volume 3.64459E+05 ppm1 1.548 ppm2 5.005
ASSI {523} (( resid 95 and name HE1 )) (( resid 96 and name HA )) 2.719 1.019 4.459 peak 4799 weight 1.00000E+00 volume 9.17260E+05 ppm1 2.761 ppm2 4.806 !3
ASSI {524} (( resid 95 and name HE2 )) (( resid 96 and name HA )) 2.653 0.953 4.783 peak 4800 weight 1.00000E+00 volume 1.04023E+06 ppm1 2.919 ppm2 4.806 !3
ASSI {525} (( resid 95 and name HE1 )) (( resid 95 and name HA )) 3.107 1.407 1.907 peak 4801 weight 1.00000E+00 volume 2.74927E+05 ppm1 2.769 ppm2 5.004 !1
ASSI {526} (( resid 95 and name HE2 )) (( resid 95 and name HA )) 3.006 1.306 1.986 peak 4802 weight 1.00000E+00 volume 4.24386E+05 ppm1 2.933 ppm2 4.993 !1
ASSI {527} ( resid 95 and name HG# ) (( resid 95 and name HA )) 2.751 0.951 0.951 peak 7046 weight 1.00000E+00 volume 8.21406E+05 ppm1 5.010 ppm2 1.276
ASSI {528} ( resid 96 and name HG2#) (( resid 95 and name HA )) 3.375 1.575 1.575 peak 7048 weight 1.00000E+00 volume 4.31720E+05 ppm1 5.009 ppm2 -0.436
ASSI {529} ( resid 95 and name HG# ) (( resid 96 and name HA )) 3.228 1.428 1.428 peak 9218 weight 1.00000E+00 volume 2.42514E+05 ppm1 1.272 ppm2 4.822
ASSI {530} ( resid 99 and name HB# ) (( resid 98 and name HA )) 3.144 1.345 1.345 peak 3831 weight 1.00000E+00 volume 2.06629E+05 ppm1 3.378 ppm2 4.777
ASSI {531} (( resid 98 and name HB )) (( resid 98 and name HA )) 2.824 1.024 1.024 peak 6783 weight 1.00000E+00 volume 5.81804E+05 ppm1 1.699 ppm2 4.774
ASSI {532} (( resid 98 and name HB )) (( resid 99 and name HN )) 3.365 1.565 1.565 peak 6786 weight 1.00000E+00 volume 1.25491E+05 ppm1 1.695 ppm2 8.085
ASSI {533} ( resid 99 and name HB# ) (( resid 99 and name HA )) 3.048 1.248 1.248 peak 4825 weight 1.00000E+00 volume 3.49436E+05 ppm1 5.502 ppm2 3.395
ASSI {534} (( resid 108 and name HA )) (( resid 100 and name HN )) 3.38 1.58 1.58 peak 2177 weight 1.00000E+00 volume 1.22688E+05 ppm1 4.959 ppm2 8.906
ASSI {535} (( resid 128 and name HB1 )) (( resid 100 and name HA )) 3.159 1.459 3.959 peak 2385 weight 1.00000E+00 volume 2.27854E+05 ppm1 2.446 ppm2 4.342 !2
ASSI {536} (( resid 100 and name HB2 )) (( resid 107 and name HA )) 3.21 1.51 2.229 peak 4635 weight 1.00000E+00 volume 2.13708E+05 ppm1 3.868 ppm2 2.301 !1
ASSI {537} (( resid 100 and name HG1 )) (( resid 99 and name HA )) 3.121 1.421 3.241 peak 4827 weight 1.00000E+00 volume 2.41852E+05 ppm1 5.506 ppm2 2.350 !1
ASSI {538} (( resid 100 and name HB1 )) (( resid 99 and name HA )) 3.601 1.801 1.801 peak 5477 weight 1.00000E+00 volume 9.95409E+04 ppm1 2.455 ppm2 5.500
ASSI {539} (( resid 100 and name HB2 )) (( resid 99 and name HA )) 3.384 1.584 1.584 peak 5478 weight 1.00000E+00 volume 2.12618E+05 ppm1 2.300 ppm2 5.503
ASSI {540} (( resid 100 and name HB2 )) (( resid 100 and name HA )) 3.019 1.219 1.219 peak 5483 weight 1.00000E+00 volume 3.65682E+05 ppm1 2.304 ppm2 4.359
ASSI {541} (( resid 100 and name HB1 )) (( resid 100 and name HA )) 2.819 1.019 1.019 peak 5484 weight 1.00000E+00 volume 6.11229E+05 ppm1 2.445 ppm2 4.360
ASSI {542} (( resid 100 and name HB1 )) (( resid 107 and name HN )) 3.027 1.228 1.228 peak 5487 weight 1.00000E+00 volume 3.32681E+05 ppm1 2.449 ppm2 8.770
ASSI {543} (( resid 100 and name HA )) ( resid 124 and name HE# ) 2.695 0.8945 0.8945 peak 8834 weight 1.00000E+00 volume 5.13919E+06 ppm1 2.031 ppm2 4.357
ASSI {544} ( resid 124 and name HE# ) (( resid 100 and name HN )) 3.297 1.497 1.497 peak 8849 weight 1.00000E+00 volume 9.13696E+05 ppm1 2.029 ppm2 8.924
ASSI {545} (( resid 106 and name HA1 )) (( resid 100 and name HA )) 3.123 1.423 2.863 peak 8944 weight 1.00000E+00 volume 2.86158E+05 ppm1 4.363 ppm2 4.119 !2
ASSI {546} (( resid 100 and name HG2 )) (( resid 100 and name HA )) 2.751 0.9505 0.9505 peak 8945 weight 1.00000E+00 volume 9.11774E+05 ppm1 4.362 ppm2 2.687
ASSI {547} (( resid 100 and name HG1 )) (( resid 100 and name HA )) 2.712 0.9115 0.9115 peak 8947 weight 1.00000E+00 volume 9.32520E+05 ppm1 4.362 ppm2 2.326
ASSI {548} (( resid 107 and name HG2 )) (( resid 100 and name HA )) 3.189 1.489 2.299 peak 8949 weight 1.00000E+00 volume 2.12930E+05 ppm1 4.358 ppm2 1.850 !1
OR {548} (( resid 107 and name HB1 )) (( resid 100 and name HA ))
ASSI {549} (( resid 99 and name HA )) (( resid 100 and name HA )) 3.68 1.88 1.88 peak 8950 weight 1.00000E+00 volume 1.28741E+05 ppm1 4.364 ppm2 5.488
ASSI {550} (( resid 128 and name HD2 )) (( resid 100 and name HA )) 3.453 1.653 1.653 peak 8951 weight 1.00000E+00 volume 1.34200E+05 ppm1 4.368 ppm2 7.225
ASSI {551} (( resid 100 and name HA )) (( resid 100 and name HN )) 3.187 1.387 1.387 peak 11574 weight 1.00000E+00 volume 2.09844E+05 ppm1 4.359 ppm2 8.925
ASSI {552} (( resid 101 and name HG2 )) (( resid 102 and name HN )) 3.419 1.619 1.619 peak 7228 weight 1.00000E+00 volume 1.49951E+05 ppm1 1.296 ppm2 8.589
ASSI {553} (( resid 101 and name HB1 )) (( resid 102 and name HN )) 3.33 1.53 1.53 peak 7298 weight 1.00000E+00 volume 1.21071E+05 ppm1 1.486 ppm2 8.593
ASSI {554} (( resid 128 and name HB2 )) (( resid 101 and name HA )) 3.026 1.226 1.226 peak 8074 weight 1.00000E+00 volume 4.28195E+05 ppm1 4.509 ppm2 3.138
ASSI {555} (( resid 101 and name HG2 )) (( resid 101 and name HA )) 2.781 0.981 0.981 peak 8079 weight 1.00000E+00 volume 7.52172E+05 ppm1 4.505 ppm2 1.285
ASSI {556} (( resid 101 and name HD2 )) (( resid 101 and name HA )) 2.471 0.671 0.671 peak 8081 weight 1.00000E+00 volume 1.82175E+06 ppm1 4.500 ppm2 1.468
OR {556} (( resid 101 and name HB1 )) (( resid 101 and name HA ))
ASSI {557} (( resid 128 and name HD2 )) (( resid 101 and name HA )) 2.801 1.101 1.751 peak 8083 weight 1.00000E+00 volume 5.56423E+05 ppm1 4.491 ppm2 7.258 !1
ASSI {558} (( resid 101 and name HA )) (( resid 128 and name HN )) 3.134 1.434 1.834 peak 8085 weight 1.00000E+00 volume 2.55077E+05 ppm1 4.503 ppm2 7.942 !1
ASSI {559} (( resid 101 and name HA )) (( resid 102 and name HN )) 3.08 1.28 1.28 peak 8087 weight 1.00000E+00 volume 2.81900E+05 ppm1 4.507 ppm2 8.587
ASSI {560} (( resid 101 and name HA )) ( resid 101 and name HE# ) 3.532 1.732 1.732 peak 11239 weight 1.00000E+00 volume 1.47264E+05 ppm1 4.506 ppm2 2.920
ASSI {561} (( resid 101 and name HB2 )) (( resid 101 and name HA )) 2.753 0.9535 0.9535 peak 11240 weight 1.00000E+00 volume 7.53412E+05 ppm1 4.502 ppm2 1.795
ASSI {562} (( resid 128 and name HB2 )) (( resid 102 and name HN )) 3.463 1.663 1.663 peak 2546 weight 1.00000E+00 volume 1.60988E+05 ppm1 3.154 ppm2 8.597
ASSI {563} (( resid 102 and name HA1 )) (( resid 102 and name HN )) 3.107 1.308 1.308 peak 4385 weight 1.00000E+00 volume 2.40230E+05 ppm1 3.788 ppm2 8.601
ASSI {564} (( resid 159 and name HA )) (( resid 102 and name HN )) 3.356 1.656 3.046 peak 4782 weight 1.00000E+00 volume 1.50088E+05 ppm1 5.290 ppm2 8.599 !2
ASSI {565} (( resid 103 and name HA )) (( resid 102 and name HA2 )) 3.151 1.451 1.881 peak 8586 weight 1.00000E+00 volume 2.78140E+05 ppm1 3.081 ppm2 3.845 !1
ASSI {566} (( resid 159 and name HA )) (( resid 102 and name HA1 )) 3.13 1.43 1.84 peak 8748 weight 1.00000E+00 volume 2.99738E+05 ppm1 5.290 ppm2 3.770 !1
ASSI {567} (( resid 159 and name HG1 )) (( resid 103 and name HA )) 3.51 1.81 2.22 peak 4702 weight 1.00000E+00 volume 1.16614E+05 ppm1 1.333 ppm2 3.085 !1
ASSI {568} (( resid 103 and name HA )) (( resid 103 and name HB1 )) 2.749 0.949 0.949 peak 5316 weight 1.00000E+00 volume 8.16566E+05 ppm1 2.394 ppm2 3.082
ASSI {569} (( resid 103 and name HA )) (( resid 103 and name HB2 )) 2.648 0.848 0.848 peak 5317 weight 1.00000E+00 volume 1.13004E+06 ppm1 2.604 ppm2 3.097
ASSI {570} (( resid 104 and name HA )) (( resid 103 and name HA )) 3.561 1.76 1.76 peak 8206 weight 1.00000E+00 volume 1.11504E+05 ppm1 2.570 ppm2 3.096
ASSI {571} (( resid 103 and name HA )) ( resid 159 and name HD# ) 3.297 1.597 4.097 peak 8583 weight 1.00000E+00 volume 2.11235E+05 ppm1 3.076 ppm2 1.594 !4
ASSI {572} (( resid 159 and name HG2 )) (( resid 103 and name HA )) 3.572 1.872 3.322 peak 8584 weight 1.00000E+00 volume 1.36932E+05 ppm1 3.081 ppm2 1.208 !1
ASSI {573} (( resid 103 and name HA )) (( resid 129 and name HB1 )) 3.484 1.784 2.934 peak 8587 weight 1.00000E+00 volume 1.31995E+05 ppm1 3.080 ppm2 4.302 !1
ASSI {574} (( resid 103 and name HA )) (( resid 129 and name HB2 )) 3.522 1.822 2.223 peak 8588 weight 1.00000E+00 volume 1.27808E+05 ppm1 3.080 ppm2 4.495 !1
ASSI {575} (( resid 104 and name HA )) (( resid 104 and name HB2 )) 2.827 1.026 1.026 peak 6887 weight 1.00000E+00 volume 5.45489E+05 ppm1 2.077 ppm2 2.571
ASSI {576} ( resid 104 and name HE# ) (( resid 130 and name HA )) 3.368 1.568 1.568 peak 7675 weight 1.00000E+00 volume 2.88255E+05 ppm1 5.818 ppm2 7.208
ASSI {577} (( resid 104 and name HA )) (( resid 104 and name HB1 )) 3.08 1.28 1.28 peak 8204 weight 1.00000E+00 volume 2.13251E+05 ppm1 2.577 ppm2 2.952
ASSI {578} (( resid 104 and name HA )) ( resid 99 and name HB# ) 3.399 1.599 1.599 peak 8207 weight 1.00000E+00 volume 1.49449E+05 ppm1 2.570 ppm2 3.387
ASSI {579} (( resid 105 and name HA )) (( resid 105 and name HB2 )) 2.501 0.701 0.701 peak 4441 weight 1.00000E+00 volume 1.82131E+06 ppm1 3.784 ppm2 4.890
ASSI {580} (( resid 105 and name HB2 )) (( resid 105 and name HN )) 3.012 1.212 1.212 peak 4444 weight 1.00000E+00 volume 3.61403E+05 ppm1 3.776 ppm2 6.480
ASSI {581} (( resid 105 and name HB2 )) (( resid 106 and name HN )) 2.865 1.065 1.065 peak 4446 weight 1.00000E+00 volume 5.41818E+05 ppm1 3.779 ppm2 8.381
ASSI {582} (( resid 106 and name HA1 )) (( resid 105 and name HA )) 3.553 1.753 1.753 peak 7359 weight 1.00000E+00 volume 9.76018E+04 ppm1 4.099 ppm2 4.886
ASSI {583} (( resid 105 and name HA )) (( resid 105 and name HB1 )) 2.519 0.7195 0.7195 peak 7842 weight 1.00000E+00 volume 1.83064E+06 ppm1 4.893 ppm2 3.739
ASSI {584} (( resid 106 and name HA1 )) (( resid 107 and name HA )) 3.2 1.401 1.401 peak 4642 weight 1.00000E+00 volume 2.36651E+05 ppm1 3.871 ppm2 4.095
ASSI {585} (( resid 106 and name HA1 )) (( resid 106 and name HN )) 3.141 1.341 1.341 peak 7362 weight 1.00000E+00 volume 2.11630E+05 ppm1 4.096 ppm2 8.372
ASSI {586} (( resid 106 and name HA1 )) (( resid 107 and name HN )) 3.234 1.433 1.433 peak 7364 weight 1.00000E+00 volume 2.23947E+05 ppm1 4.102 ppm2 8.766
ASSI {587} (( resid 107 and name HG1 )) (( resid 107 and name HA )) 2.977 1.177 1.177 peak 4634 weight 1.00000E+00 volume 4.31516E+05 ppm1 3.872 ppm2 2.367
ASSI {588} ( resid 124 and name HE# ) (( resid 107 and name HA )) 3.089 1.389 3.719 peak 4636 weight 1.00000E+00 volume 9.25797E+05 ppm1 3.868 ppm2 2.048 !3
ASSI {589} (( resid 109 and name HB2 )) (( resid 107 and name HA )) 3.212 1.512 4.802 peak 4638 weight 1.00000E+00 volume 1.82305E+05 ppm1 3.865 ppm2 1.700 !1
ASSI {590} ( resid 108 and name HB# ) (( resid 107 and name HA )) 2.613 0.913 1.683 peak 4639 weight 1.00000E+00 volume 1.24549E+06 ppm1 3.866 ppm2 1.524 !1
ASSI {591} (( resid 108 and name HA )) (( resid 107 and name HA )) 3.346 1.546 1.546 peak 4643 weight 1.00000E+00 volume 1.80622E+05 ppm1 3.871 ppm2 4.938
ASSI {592} (( resid 107 and name HA )) (( resid 108 and name HN )) 2.705 0.905 0.905 peak 4646 weight 1.00000E+00 volume 9.78306E+05 ppm1 3.866 ppm2 7.743
ASSI {593} (( resid 107 and name HA )) (( resid 107 and name HN )) 3.174 1.374 1.374 peak 4647 weight 1.00000E+00 volume 2.33764E+05 ppm1 3.866 ppm2 8.774
ASSI {594} (( resid 107 and name HB1 )) (( resid 107 and name HN )) 3.216 1.417 1.417 peak 5467 weight 1.00000E+00 volume 2.40494E+05 ppm1 1.867 ppm2 8.777
ASSI {595} (( resid 107 and name HA )) ( resid 108 and name HE# ) 3.862 2.162 2.862 peak 6490 weight 1.00000E+00 volume 1.99700E+05 ppm1 1.793 ppm2 3.879 !1
ASSI {596} (( resid 108 and name HG1 )) (( resid 107 and name HA )) 3.46 1.76 3.629 peak 7916 weight 1.00000E+00 volume 1.08138E+05 ppm1 1.457 ppm2 3.880 !2
ASSI {597} (( resid 107 and name HG2 )) (( resid 107 and name HA )) 2.668 0.868 0.868 peak 10013 weight 1.00000E+00 volume 1.15208E+06 ppm1 3.866 ppm2 1.852
OR {597} (( resid 107 and name HB1 )) (( resid 107 and name HA ))
ASSI {598} (( resid 107 and name HG2 )) (( resid 107 and name HN )) 3.026 1.326 1.856 peak 10953 weight 1.00000E+00 volume 3.11420E+05 ppm1 1.864 ppm2 8.767 !1
ASSI {599} (( resid 108 and name HA )) ( resid 109 and name HD# ) 3.51 1.71 1.71 peak 2171 weight 1.00000E+00 volume 1.73442E+05 ppm1 4.952 ppm2 6.995
ASSI {600} (( resid 108 and name HA )) (( resid 99 and name HA )) 2.976 1.175 1.175 peak 4824 weight 1.00000E+00 volume 4.33270E+05 ppm1 5.504 ppm2 4.967
ASSI {601} (( resid 108 and name HG2 )) (( resid 99 and name HA )) 3.208 1.508 2.188 peak 4829 weight 1.00000E+00 volume 2.01902E+05 ppm1 5.513 ppm2 1.397 !1
ASSI {602} (( resid 109 and name HA )) ( resid 108 and name HE# ) 3.567 1.767 1.767 peak 6491 weight 1.00000E+00 volume 3.41312E+05 ppm1 1.790 ppm2 4.592
ASSI {603} (( resid 110 and name HA )) ( resid 108 and name HE# ) 3.527 1.727 1.727 peak 6495 weight 1.00000E+00 volume 4.39816E+05 ppm1 1.793 ppm2 5.463
ASSI {604} ( resid 108 and name HE# ) (( resid 108 and name HN )) 3.697 1.897 1.897 peak 6501 weight 1.00000E+00 volume 1.99035E+05 ppm1 1.790 ppm2 7.734
ASSI {605} (( resid 110 and name HN )) ( resid 108 and name HE# ) 3.405 1.605 1.605 peak 6503 weight 1.00000E+00 volume 4.79922E+05 ppm1 1.792 ppm2 8.813
ASSI {606} (( resid 108 and name HA )) ( resid 108 and name HB# ) 2.956 1.156 1.156 peak 6824 weight 1.00000E+00 volume 3.59064E+05 ppm1 1.518 ppm2 4.961
ASSI {607} ( resid 108 and name HB# ) (( resid 99 and name HA )) 3.433 1.633 1.633 peak 6825 weight 1.00000E+00 volume 1.67583E+05 ppm1 1.517 ppm2 5.490
ASSI {608} (( resid 108 and name HG2 )) (( resid 108 and name HA )) 2.971 1.171 1.171 peak 7920 weight 1.00000E+00 volume 4.18921E+05 ppm1 1.410 ppm2 4.956
ASSI {609} (( resid 108 and name HG1 )) (( resid 108 and name HA )) 2.976 1.176 1.176 peak 7921 weight 1.00000E+00 volume 4.36037E+05 ppm1 1.459 ppm2 4.954
ASSI {610} (( resid 108 and name HG1 )) (( resid 110 and name HA )) 3.519 1.819 2.479 peak 7924 weight 1.00000E+00 volume 9.13132E+04 ppm1 1.460 ppm2 5.461 !1
ASSI {611} (( resid 108 and name HG2 )) (( resid 110 and name HN )) 3.364 1.563 1.563 peak 7931 weight 1.00000E+00 volume 1.74443E+05 ppm1 1.410 ppm2 8.807
ASSI {612} (( resid 108 and name HG1 )) (( resid 110 and name HN )) 3.494 1.794 2.664 peak 7932 weight 1.00000E+00 volume 1.25539E+05 ppm1 1.458 ppm2 8.810 !1
ASSI {613} (( resid 108 and name HA )) ( resid 98 and name HG2#) 3.679 1.979 2.649 peak 8488 weight 1.00000E+00 volume 2.69754E+05 ppm1 0.428 ppm2 4.949 !1
ASSI {614} (( resid 108 and name HA )) ( resid 124 and name HE# ) 3.511 1.711 1.711 peak 8837 weight 1.00000E+00 volume 6.42835E+05 ppm1 2.030 ppm2 4.961
ASSI {615} (( resid 108 and name HA )) ( resid 108 and name HE# ) 3.37 1.57 1.57 peak 10669 weight 1.00000E+00 volume 5.99104E+05 ppm1 1.789 ppm2 4.958
ASSI {616} ( resid 109 and name HD# ) (( resid 109 and name HA )) 2.893 1.093 1.093 peak 2432 weight 1.00000E+00 volume 9.69690E+05 ppm1 4.595 ppm2 7.000
ASSI {617} (( resid 97 and name HB1 )) (( resid 109 and name HA )) 3.522 1.822 3.772 peak 2449 weight 1.00000E+00 volume 1.10596E+05 ppm1 4.586 ppm2 1.471 !2
ASSI {618} (( resid 110 and name HB1 )) (( resid 109 and name HA )) 3.412 1.612 1.612 peak 2767 weight 1.00000E+00 volume 1.05982E+05 ppm1 2.007 ppm2 4.580
ASSI {619} (( resid 109 and name HB1 )) (( resid 110 and name HN )) 3.412 1.612 1.612 peak 4468 weight 1.00000E+00 volume 1.77199E+05 ppm1 2.607 ppm2 8.795
ASSI {620} ( resid 109 and name HE# ) (( resid 99 and name HA )) 3.653 1.953 2.973 peak 4831 weight 1.00000E+00 volume 1.46711E+05 ppm1 5.498 ppm2 6.917 !1
ASSI {621} (( resid 122 and name HA )) ( resid 109 and name HD# ) 3.224 1.425 1.425 peak 4853 weight 1.00000E+00 volume 4.25556E+05 ppm1 4.388 ppm2 7.008
ASSI {622} (( resid 111 and name HA )) (( resid 109 and name HA )) 3.156 1.456 4.346 peak 5102 weight 1.00000E+00 volume 2.48528E+05 ppm1 5.240 ppm2 4.605 !2
ASSI {623} ( resid 109 and name HE# ) (( resid 110 and name HA )) 3.793 2.093 4.423 peak 8805 weight 1.00000E+00 volume 1.14795E+05 ppm1 5.451 ppm2 6.930 !2
ASSI {624} (( resid 98 and name HG11)) (( resid 109 and name HA )) 3.306 1.506 1.506 peak 9235 weight 1.00000E+00 volume 1.93050E+05 ppm1 4.592 ppm2 1.382
ASSI {625} (( resid 109 and name HB2 )) (( resid 109 and name HA )) 3.139 1.339 1.339 peak 9951 weight 1.00000E+00 volume 2.33686E+05 ppm1 1.714 ppm2 4.585
ASSI {626} (( resid 110 and name HB1 )) (( resid 110 and name HA )) 3.08 1.28 1.28 peak 2769 weight 1.00000E+00 volume 3.34486E+05 ppm1 2.011 ppm2 5.438
ASSI {627} (( resid 110 and name HB2 )) (( resid 110 and name HN )) 3.062 1.263 1.263 peak 2772 weight 1.00000E+00 volume 2.78994E+05 ppm1 1.892 ppm2 8.804
ASSI {628} ( resid 96 and name HG2#) (( resid 110 and name HN )) 3.377 1.677 2.527 peak 5837 weight 1.00000E+00 volume 4.86318E+05 ppm1 -0.438 ppm2 8.794 !1
ASSI {629} (( resid 111 and name HB )) (( resid 110 and name HA )) 3.535 1.735 1.735 peak 7538 weight 1.00000E+00 volume 1.21851E+05 ppm1 4.408 ppm2 5.445
ASSI {630} (( resid 110 and name HG2 )) (( resid 111 and name HA )) 3.599 1.799 1.799 peak 7786 weight 1.00000E+00 volume 1.57562E+05 ppm1 2.008 ppm2 5.230
ASSI {631} (( resid 110 and name HG2 )) (( resid 110 and name HA )) 3.171 1.372 1.372 peak 7788 weight 1.00000E+00 volume 2.67351E+05 ppm1 2.010 ppm2 5.438
ASSI {632} ( resid 98 and name HG2#) (( resid 110 and name HN )) 3.472 1.772 3.572 peak 8497 weight 1.00000E+00 volume 4.55625E+05 ppm1 0.419 ppm2 8.797 !2
ASSI {633} (( resid 110 and name HB2 )) (( resid 110 and name HA )) 2.891 1.091 1.091 peak 8798 weight 1.00000E+00 volume 5.06038E+05 ppm1 5.449 ppm2 1.894
ASSI {634} (( resid 110 and name HA )) ( resid 97 and name HG# ) 2.965 1.265 1.734 peak 8799 weight 1.00000E+00 volume 3.90413E+05 ppm1 5.452 ppm2 2.190 !1
ASSI {635} ( resid 96 and name HG2#) (( resid 110 and name HA )) 3.605 1.805 1.805 peak 8804 weight 1.00000E+00 volume 2.00938E+05 ppm1 5.445 ppm2 -0.433
ASSI {636} (( resid 110 and name HG1 )) (( resid 111 and name HA )) 3.495 1.696 1.696 peak 11094 weight 1.00000E+00 volume 1.57708E+05 ppm1 2.090 ppm2 5.224
ASSI {637} (( resid 110 and name HG1 )) (( resid 110 and name HA )) 3.114 1.313 1.313 peak 11095 weight 1.00000E+00 volume 3.20936E+05 ppm1 2.083 ppm2 5.442
ASSI {638} ( resid 111 and name HG2#) (( resid 112 and name HN )) 3.925 2.125 2.125 peak 1948 weight 1.00000E+00 volume 1.49091E+05 ppm1 1.477 ppm2 8.149
ASSI {639} (( resid 111 and name HB )) (( resid 111 and name HA )) 2.632 0.832 0.832 peak 5103 weight 1.00000E+00 volume 1.19971E+06 ppm1 5.239 ppm2 4.402
ASSI {640} ( resid 95 and name HG# ) (( resid 111 and name HA )) 3.231 1.43 1.43 peak 5108 weight 1.00000E+00 volume 1.82933E+05 ppm1 5.237 ppm2 1.280
ASSI {641} ( resid 96 and name HG2#) (( resid 111 and name HA )) 3.712 1.912 1.912 peak 5110 weight 1.00000E+00 volume 1.81965E+05 ppm1 5.243 ppm2 -0.447
ASSI {642} (( resid 111 and name HA )) (( resid 122 and name HZ )) 3.285 1.585 3.516 peak 5111 weight 1.00000E+00 volume 1.57076E+05 ppm1 5.236 ppm2 7.173 !2
ASSI {643} (( resid 113 and name HN )) (( resid 111 and name HA )) 3.152 1.452 3.443 peak 5114 weight 1.00000E+00 volume 2.77401E+05 ppm1 5.239 ppm2 8.423 !2
ASSI {644} (( resid 111 and name HA )) ( resid 112 and name HG2#) 2.962 1.162 1.162 peak 6852 weight 1.00000E+00 volume 1.53556E+06 ppm1 1.503 ppm2 5.237
ASSI {645} (( resid 95 and name HB1 )) (( resid 112 and name HA )) 3.346 1.646 2.746 peak 2717 weight 1.00000E+00 volume 1.39828E+05 ppm1 2.078 ppm2 5.186 !1
ASSI {646} (( resid 112 and name HA )) (( resid 94 and name HB1 )) 3.391 1.691 2.691 peak 6798 weight 1.00000E+00 volume 1.63910E+05 ppm1 2.775 ppm2 5.186 !2
ASSI {647} (( resid 96 and name HA )) ( resid 112 and name HG2#) 3.12 1.42 4.831 peak 6848 weight 1.00000E+00 volume 9.46882E+05 ppm1 1.498 ppm2 4.808 !3
ASSI {648} (( resid 112 and name HA )) ( resid 112 and name HG2#) 2.766 0.966 0.966 peak 6851 weight 1.00000E+00 volume 2.66314E+06 ppm1 1.499 ppm2 5.180
ASSI {649} (( resid 112 and name HN )) ( resid 112 and name HG2#) 3.444 1.644 1.644 peak 6858 weight 1.00000E+00 volume 3.93694E+05 ppm1 1.494 ppm2 8.165
ASSI {650} (( resid 113 and name HN )) ( resid 112 and name HG2#) 3.867 2.067 2.067 peak 6859 weight 1.00000E+00 volume 2.12584E+05 ppm1 1.498 ppm2 8.439
ASSI {651} ( resid 112 and name HG2#) (( resid 96 and name HN )) 3.611 1.811 1.811 peak 6860 weight 1.00000E+00 volume 3.06141E+05 ppm1 1.499 ppm2 9.040
ASSI {652} (( resid 112 and name HA )) (( resid 95 and name HA )) 2.513 0.713 0.713 peak 7114 weight 1.00000E+00 volume 1.88825E+06 ppm1 5.188 ppm2 4.991
ASSI {653} (( resid 112 and name HA )) (( resid 113 and name HG2 )) 3.259 1.559 3.109 peak 7117 weight 1.00000E+00 volume 1.76455E+05 ppm1 5.176 ppm2 2.327 !2
ASSI {654} (( resid 95 and name HD1 )) (( resid 112 and name HA )) 3.112 1.412 4.152 peak 7119 weight 1.00000E+00 volume 3.03008E+05 ppm1 5.193 ppm2 1.687 !3
ASSI {655} ( resid 95 and name HG# ) (( resid 112 and name HA )) 3.016 1.316 1.906 peak 7121 weight 1.00000E+00 volume 3.92738E+05 ppm1 5.190 ppm2 1.292 !1
ASSI {656} (( resid 112 and name HA )) ( resid 96 and name HG2#) 3.613 1.813 1.813 peak 7122 weight 1.00000E+00 volume 1.51705E+05 ppm1 5.186 ppm2 -0.444
ASSI {657} (( resid 112 and name HA )) (( resid 137 and name HZ2 )) 3.007 1.307 2.317 peak 7124 weight 1.00000E+00 volume 3.95482E+05 ppm1 5.186 ppm2 7.078 !1
ASSI {658} (( resid 112 and name HA )) (( resid 137 and name HH2 )) 2.946 1.146 1.146 peak 7125 weight 1.00000E+00 volume 4.88950E+05 ppm1 5.192 ppm2 6.900
ASSI {659} (( resid 112 and name HB )) (( resid 112 and name HA )) 2.578 0.7775 0.7775 peak 7299 weight 1.00000E+00 volume 1.52701E+06 ppm1 4.964 ppm2 5.178
ASSI {660} (( resid 116 and name HD2 )) (( resid 113 and name HA )) 3.492 1.792 5.412 peak 2957 weight 1.00000E+00 volume 1.00357E+05 ppm1 3.967 ppm2 4.756 !1
ASSI {661} (( resid 113 and name HB1 )) (( resid 113 and name HA )) 2.793 0.9935 0.9935 peak 3049 weight 1.00000E+00 volume 6.63899E+05 ppm1 2.351 ppm2 4.752
ASSI {662} (( resid 113 and name HB2 )) (( resid 114 and name HA )) 2.752 1.052 2.872 peak 3050 weight 1.00000E+00 volume 8.34693E+05 ppm1 1.934 ppm2 4.773 !2
ASSI {663} (( resid 113 and name HB2 )) (( resid 114 and name HN )) 2.973 1.173 1.173 peak 3052 weight 1.00000E+00 volume 3.88659E+05 ppm1 1.926 ppm2 8.334
ASSI {664} (( resid 113 and name HG1 )) (( resid 113 and name HA )) 2.802 1.102 1.652 peak 4908 weight 1.00000E+00 volume 7.74738E+05 ppm1 2.467 ppm2 4.749 !1
ASSI {665} (( resid 113 and name HB2 )) (( resid 113 and name HA )) 3.027 1.227 1.227 peak 8407 weight 1.00000E+00 volume 4.73340E+05 ppm1 4.747 ppm2 1.927
ASSI {666} (( resid 174 and name HB2 )) (( resid 114 and name HA )) 3.313 1.513 1.513 peak 2189 weight 1.00000E+00 volume 1.53067E+05 ppm1 1.668 ppm2 4.780
ASSI {667} (( resid 174 and name HB1 )) (( resid 114 and name HA )) 3.312 1.512 1.512 peak 2190 weight 1.00000E+00 volume 1.40757E+05 ppm1 1.730 ppm2 4.779
ASSI {668} (( resid 175 and name HD2 )) (( resid 114 and name HA )) 3.357 1.558 1.558 peak 2835 weight 1.00000E+00 volume 1.56611E+05 ppm1 2.799 ppm2 4.780
ASSI {669} (( resid 114 and name HB2 )) (( resid 114 and name HA )) 2.83 1.03 1.03 peak 2928 weight 1.00000E+00 volume 5.85663E+05 ppm1 3.307 ppm2 4.781
ASSI {670} (( resid 114 and name HB1 )) (( resid 114 and name HA )) 2.883 1.083 1.083 peak 2929 weight 1.00000E+00 volume 5.78959E+05 ppm1 2.553 ppm2 4.782
ASSI {671} (( resid 114 and name HB1 )) (( resid 115 and name HN )) 3.145 1.345 1.345 peak 2939 weight 1.00000E+00 volume 2.16076E+05 ppm1 2.546 ppm2 8.981
ASSI {672} (( resid 116 and name HD1 )) (( resid 114 and name HA )) 3.498 1.798 2.239 peak 2956 weight 1.00000E+00 volume 1.34721E+05 ppm1 3.465 ppm2 4.778 !1
ASSI {673} (( resid 175 and name HG1 )) (( resid 114 and name HA )) 3.781 2.081 2.561 peak 5781 weight 1.00000E+00 volume 8.26467E+03 ppm1 -0.634 ppm2 4.773 !1
ASSI {674} (( resid 116 and name HA )) (( resid 114 and name HA )) 2.827 1.127 3.876 peak 5965 weight 1.00000E+00 volume 6.01597E+05 ppm1 3.956 ppm2 4.773 !2
ASSI {675} (( resid 174 and name HG1 )) (( resid 114 and name HA )) 3.363 1.663 3.023 peak 7568 weight 1.00000E+00 volume 1.21453E+05 ppm1 1.560 ppm2 4.788 !2
ASSI {676} (( resid 114 and name HB1 )) (( resid 115 and name HA )) 2.906 1.206 3.186 peak 8060 weight 1.00000E+00 volume 4.42864E+05 ppm1 4.936 ppm2 2.539 !2
ASSI {677} ( resid 172 and name HB# ) (( resid 115 and name HN )) 3.444 1.643 1.643 peak 6640 weight 1.00000E+00 volume 1.02043E+05 ppm1 4.222 ppm2 8.986
ASSI {678} (( resid 174 and name HG1 )) (( resid 115 and name HN )) 3.614 1.914 2.824 peak 7582 weight 1.00000E+00 volume 9.01239E+04 ppm1 1.551 ppm2 8.996 !2
ASSI {679} (( resid 116 and name HD1 )) (( resid 115 and name HA )) 2.704 0.9035 0.9035 peak 8057 weight 1.00000E+00 volume 9.05832E+05 ppm1 4.943 ppm2 3.475
ASSI {680} ( resid 116 and name HB# ) (( resid 115 and name HA )) 2.753 1.053 1.583 peak 8063 weight 1.00000E+00 volume 7.13854E+05 ppm1 4.942 ppm2 1.879 !1
OR {680} (( resid 116 and name HG2 )) (( resid 115 and name HA ))
ASSI {681} (( resid 174 and name HB2 )) (( resid 115 and name HA )) 2.655 0.955 6.055 peak 8064 weight 1.00000E+00 volume 1.00449E+06 ppm1 4.932 ppm2 1.681 !2
ASSI {682} (( resid 115 and name HB1 )) (( resid 115 and name HA )) 2.821 1.021 1.021 peak 8065 weight 1.00000E+00 volume 6.05352E+05 ppm1 4.939 ppm2 1.043
ASSI {683} (( resid 115 and name HB1 )) (( resid 171 and name HA )) 3.08 1.38 5.05 peak 8783 weight 1.00000E+00 volume 2.86928E+05 ppm1 1.041 ppm2 4.764 !2
ASSI {684} (( resid 115 and name HB2 )) (( resid 115 and name HA )) 3.107 1.307 1.307 peak 8784 weight 1.00000E+00 volume 3.41112E+05 ppm1 2.358 ppm2 4.948
ASSI {685} (( resid 115 and name HB1 )) (( resid 115 and name HN )) 3.211 1.411 1.411 peak 8792 weight 1.00000E+00 volume 2.16801E+05 ppm1 1.031 ppm2 8.996
ASSI {686} ( resid 145 and name HE# ) (( resid 115 and name HA )) 3.46 1.659 1.659 peak 11233 weight 1.00000E+00 volume 2.33193E+05 ppm1 4.946 ppm2 6.718
ASSI {687} (( resid 116 and name HD2 )) (( resid 117 and name HN )) 3.468 1.668 1.668 peak 2961 weight 1.00000E+00 volume 1.05219E+05 ppm1 3.970 ppm2 7.194
ASSI {688} (( resid 116 and name HG2 )) (( resid 117 and name HN )) 3.476 1.676 1.676 peak 4663 weight 1.00000E+00 volume 1.34362E+05 ppm1 1.897 ppm2 7.178
ASSI {689} (( resid 116 and name HA )) ( resid 116 and name HB# ) 2.787 0.9865 0.9865 peak 5551 weight 1.00000E+00 volume 5.85382E+05 ppm1 1.887 ppm2 3.933
ASSI {690} (( resid 144 and name HN )) ( resid 116 and name HB# ) 3.75 1.95 1.95 peak 5555 weight 1.00000E+00 volume 1.03401E+05 ppm1 1.882 ppm2 9.686
ASSI {691} (( resid 116 and name HA )) (( resid 174 and name HG1 )) 3.255 1.555 4.465 peak 5962 weight 1.00000E+00 volume 1.72036E+05 ppm1 3.943 ppm2 1.550 !3
ASSI {692} (( resid 116 and name HA )) (( resid 143 and name HA )) 2.696 0.996 3.117 peak 5963 weight 1.00000E+00 volume 1.02823E+06 ppm1 3.936 ppm2 4.192 !2
ASSI {693} (( resid 116 and name HA )) (( resid 174 and name HA )) 3.404 1.704 4.014 peak 5968 weight 1.00000E+00 volume 1.59867E+05 ppm1 3.936 ppm2 5.223 !2
ASSI {694} (( resid 116 and name HA )) ( resid 145 and name HE# ) 3.099 1.299 1.299 peak 5969 weight 1.00000E+00 volume 6.23220E+05 ppm1 3.946 ppm2 6.721
ASSI {695} (( resid 116 and name HA )) ( resid 173 and name HE# ) 3.66 1.96 4.03 peak 5971 weight 1.00000E+00 volume 1.87359E+05 ppm1 3.945 ppm2 7.238 !2
ASSI {696} (( resid 116 and name HD1 )) (( resid 144 and name HA )) 3.511 1.811 4.441 peak 8227 weight 1.00000E+00 volume 1.50774E+05 ppm1 3.152 ppm2 3.473 !2
ASSI {697} (( resid 116 and name HA )) (( resid 121 and name HB2 )) 3.587 1.887 3.557 peak 8290 weight 1.00000E+00 volume 6.39430E+04 ppm1 3.953 ppm2 0.874 !2
ASSI {698} (( resid 143 and name HB1 )) (( resid 117 and name HA )) 3.135 1.335 1.335 peak 2389 weight 1.00000E+00 volume 1.96720E+05 ppm1 1.812 ppm2 4.912
ASSI {699} (( resid 117 and name HB1 )) (( resid 120 and name HA )) 3.45 1.75 2.34 peak 4971 weight 1.00000E+00 volume 1.45502E+05 ppm1 3.885 ppm2 3.529 !1
ASSI {700} ( resid 172 and name HB# ) (( resid 117 and name HA )) 2.904 1.103 1.103 peak 5260 weight 1.00000E+00 volume 4.62633E+05 ppm1 4.910 ppm2 4.217
ASSI {701} (( resid 143 and name HB2 )) (( resid 117 and name HA )) 2.845 1.045 1.045 peak 5262 weight 1.00000E+00 volume 5.27048E+05 ppm1 4.909 ppm2 2.452
ASSI {702} (( resid 118 and name HB )) (( resid 117 and name HA )) 2.796 1.096 2.916 peak 5263 weight 1.00000E+00 volume 5.91424E+05 ppm1 4.912 ppm2 1.787 !1
ASSI {703} (( resid 143 and name HG2 )) (( resid 117 and name HA )) 2.862 1.162 3.142 peak 5265 weight 1.00000E+00 volume 5.08305E+05 ppm1 4.918 ppm2 2.028 !2
ASSI {704} (( resid 171 and name HB2 )) (( resid 117 and name HA )) 2.822 1.122 2.812 peak 5266 weight 1.00000E+00 volume 5.83539E+05 ppm1 4.911 ppm2 1.500 !1
ASSI {705} (( resid 117 and name HA )) (( resid 118 and name HN )) 2.978 1.178 1.178 peak 5271 weight 1.00000E+00 volume 4.17606E+05 ppm1 4.917 ppm2 8.685
ASSI {706} (( resid 117 and name HB2 )) (( resid 123 and name HA )) 2.922 1.222 4.972 peak 5755 weight 1.00000E+00 volume 3.80586E+05 ppm1 3.969 ppm2 4.816 !3
ASSI {707} (( resid 117 and name HB1 )) (( resid 123 and name HA )) 3.02 1.32 4.37 peak 5756 weight 1.00000E+00 volume 2.90754E+05 ppm1 3.532 ppm2 4.810 !2
ASSI {708} (( resid 117 and name HB1 )) (( resid 117 and name HN )) 3.527 1.727 1.727 peak 5757 weight 1.00000E+00 volume 1.11021E+05 ppm1 3.525 ppm2 7.192
ASSI {709} (( resid 117 and name HB2 )) (( resid 118 and name HN )) 3.433 1.633 1.633 peak 5760 weight 1.00000E+00 volume 1.02367E+05 ppm1 3.962 ppm2 8.684
ASSI {710} (( resid 117 and name HB2 )) (( resid 117 and name HN )) 3.43 1.63 1.63 peak 10418 weight 1.00000E+00 volume 1.24973E+05 ppm1 3.971 ppm2 7.176
ASSI {711} ( resid 118 and name HG2#) (( resid 99 and name HN )) 3.06 1.36 4.76 peak 3150 weight 1.00000E+00 volume 1.05797E+06 ppm1 1.012 ppm2 8.074 !2
ASSI {712} ( resid 118 and name HG2#) (( resid 118 and name HN )) 3.575 1.775 1.775 peak 3151 weight 1.00000E+00 volume 3.23248E+05 ppm1 1.012 ppm2 8.676
ASSI {713} (( resid 118 and name HB )) (( resid 171 and name HA )) 2.965 1.265 2.244 peak 3649 weight 1.00000E+00 volume 4.49888E+05 ppm1 1.794 ppm2 4.762 !1
ASSI {714} (( resid 118 and name HB )) (( resid 118 and name HN )) 3.295 1.494 1.494 peak 3653 weight 1.00000E+00 volume 1.20002E+05 ppm1 1.788 ppm2 8.677
ASSI {715} (( resid 171 and name HB1 )) (( resid 118 and name HN )) 3.261 1.462 1.462 peak 3956 weight 1.00000E+00 volume 1.43111E+05 ppm1 2.529 ppm2 8.677
ASSI {716} (( resid 118 and name HG12)) (( resid 125 and name HA )) 3.204 1.404 1.404 peak 6933 weight 1.00000E+00 volume 2.33850E+05 ppm1 4.387 ppm2 1.523
ASSI {717} ( resid 118 and name HG2#) (( resid 125 and name HA )) 3.973 2.173 2.173 peak 6934 weight 1.00000E+00 volume 1.38924E+05 ppm1 4.387 ppm2 0.998
ASSI {718} ( resid 118 and name HD1#) (( resid 143 and name HA )) 3.771 2.071 2.571 peak 7092 weight 1.00000E+00 volume 2.24034E+05 ppm1 0.647 ppm2 4.196 !1
ASSI {719} ( resid 118 and name HD1#) (( resid 171 and name HA )) 3.108 1.308 1.308 peak 7095 weight 1.00000E+00 volume 1.02957E+06 ppm1 0.647 ppm2 4.757
ASSI {720} ( resid 118 and name HD1#) ( resid 139 and name HE# ) 4.155 2.355 2.355 peak 7097 weight 1.00000E+00 volume 1.21303E+05 ppm1 0.652 ppm2 5.464
OR {720} ( resid 118 and name HD1#) (( resid 139 and name HA ))
ASSI {721} (( resid 118 and name HG11)) (( resid 119 and name HA )) 3.636 1.837 1.837 peak 7516 weight 1.00000E+00 volume 1.74689E+05 ppm1 4.266 ppm2 1.015
OR {721} ( resid 118 and name HG2#) (( resid 119 and name HA ))
ASSI {722} (( resid 126 and name HA )) ( resid 118 and name HD1#) 3.316 1.515 1.515 peak 7593 weight 1.00000E+00 volume 4.58347E+05 ppm1 4.921 ppm2 0.653
ASSI {723} (( resid 122 and name HB1 )) (( resid 118 and name HA )) 3.62 1.82 1.82 peak 8186 weight 1.00000E+00 volume 1.05489E+05 ppm1 3.984 ppm2 2.794
ASSI {724} (( resid 118 and name HA )) ( resid 124 and name HE# ) 3.608 1.908 2.808 peak 8188 weight 1.00000E+00 volume 2.12745E+05 ppm1 3.969 ppm2 2.022 !1
ASSI {725} (( resid 121 and name HB2 )) (( resid 118 and name HA )) 3.249 1.449 1.449 peak 8193 weight 1.00000E+00 volume 2.36494E+05 ppm1 3.978 ppm2 0.876
ASSI {726} ( resid 118 and name HD1#) (( resid 118 and name HA )) 3.714 1.914 1.914 peak 8194 weight 1.00000E+00 volume 2.62515E+05 ppm1 3.973 ppm2 0.664
ASSI {727} (( resid 118 and name HA )) ( resid 122 and name HD# ) 3.085 1.284 1.284 peak 8199 weight 1.00000E+00 volume 5.99612E+05 ppm1 3.975 ppm2 6.590
ASSI {728} (( resid 122 and name HN )) (( resid 118 and name HA )) 3.37 1.57 1.57 peak 8202 weight 1.00000E+00 volume 1.17632E+05 ppm1 3.974 ppm2 7.842
ASSI {729} (( resid 118 and name HA )) (( resid 118 and name HN )) 3.327 1.527 1.527 peak 8203 weight 1.00000E+00 volume 1.95116E+05 ppm1 3.973 ppm2 8.668
ASSI {730} (( resid 118 and name HG11)) (( resid 122 and name HA )) 3.886 2.086 2.086 peak 8280 weight 1.00000E+00 volume 1.23357E+05 ppm1 4.375 ppm2 1.003
OR {730} ( resid 118 and name HG2#) (( resid 122 and name HA ))
ASSI {731} ( resid 119 and name HE# ) (( resid 120 and name HA )) 2.697 0.997 2.867 peak 4976 weight 1.00000E+00 volume 1.55035E+06 ppm1 3.882 ppm2 1.906 !2
OR {731} (( resid 119 and name HB1 )) (( resid 120 and name HA ))
ASSI {732} (( resid 120 and name HA )) (( resid 119 and name HA )) 3.187 1.387 1.387 peak 7507 weight 1.00000E+00 volume 2.44508E+05 ppm1 4.270 ppm2 3.884
ASSI {733} (( resid 119 and name HA )) ( resid 123 and name HB# ) 3.226 1.425 1.425 peak 7508 weight 1.00000E+00 volume 2.62528E+05 ppm1 4.264 ppm2 3.463
ASSI {734} (( resid 122 and name HB2 )) (( resid 119 and name HA )) 3.223 1.523 2.172 peak 7511 weight 1.00000E+00 volume 1.80235E+05 ppm1 4.270 ppm2 2.366 !1
ASSI {735} (( resid 119 and name HB2 )) (( resid 119 and name HA )) 2.749 0.949 0.949 peak 7512 weight 1.00000E+00 volume 8.97254E+05 ppm1 4.265 ppm2 2.118
ASSI {736} (( resid 124 and name HB2 )) (( resid 119 and name HA )) 2.963 1.263 2.153 peak 7513 weight 1.00000E+00 volume 3.86902E+05 ppm1 4.265 ppm2 2.173 !1
ASSI {737} (( resid 119 and name HB1 )) (( resid 119 and name HA )) 2.819 1.019 1.019 peak 7625 weight 1.00000E+00 volume 5.85517E+05 ppm1 1.921 ppm2 4.265
ASSI {738} (( resid 119 and name HB1 )) (( resid 120 and name HN )) 3.104 1.304 1.304 peak 7631 weight 1.00000E+00 volume 2.83551E+05 ppm1 1.924 ppm2 7.665
ASSI {739} (( resid 119 and name HB1 )) (( resid 119 and name HN )) 2.859 1.059 1.059 peak 7633 weight 1.00000E+00 volume 5.68265E+05 ppm1 1.921 ppm2 8.959
ASSI {740} (( resid 125 and name HA )) (( resid 119 and name HG1 )) 2.732 1.032 2.312 peak 10822 weight 1.00000E+00 volume 7.80661E+05 ppm1 4.381 ppm2 2.399 !1
ASSI {741} (( resid 119 and name HB2 )) (( resid 124 and name HN )) 3.234 1.534 2.244 peak 11037 weight 1.00000E+00 volume 1.94639E+05 ppm1 2.095 ppm2 6.881 !1
ASSI {742} (( resid 119 and name HB1 )) (( resid 124 and name HN )) 2.994 1.294 1.993 peak 11038 weight 1.00000E+00 volume 3.78761E+05 ppm1 1.924 ppm2 6.875 !1
ASSI {743} (( resid 120 and name HG1 )) (( resid 120 and name HA )) 2.692 0.8915 0.8915 peak 4973 weight 1.00000E+00 volume 1.02484E+06 ppm1 3.887 ppm2 2.261
ASSI {744} (( resid 120 and name HG2 )) (( resid 120 and name HA )) 2.653 0.853 0.853 peak 4974 weight 1.00000E+00 volume 1.21533E+06 ppm1 3.891 ppm2 2.209
ASSI {745} (( resid 120 and name HB2 )) (( resid 120 and name HA )) 2.626 0.826 0.826 peak 4975 weight 1.00000E+00 volume 1.33054E+06 ppm1 3.883 ppm2 1.964
ASSI {746} (( resid 143 and name HB1 )) (( resid 120 and name HA )) 2.716 1.016 6.236 peak 4977 weight 1.00000E+00 volume 9.06043E+05 ppm1 3.882 ppm2 1.825 !3
ASSI {747} (( resid 121 and name HN )) (( resid 120 and name HA )) 3.215 1.415 1.415 peak 4979 weight 1.00000E+00 volume 1.71266E+05 ppm1 3.884 ppm2 7.283
ASSI {748} (( resid 120 and name HA )) (( resid 120 and name HN )) 3.06 1.26 1.26 peak 4980 weight 1.00000E+00 volume 3.20253E+05 ppm1 3.882 ppm2 7.670
ASSI {749} (( resid 120 and name HB2 )) (( resid 121 and name HA )) 2.578 0.878 2.947 peak 5564 weight 1.00000E+00 volume 1.67050E+06 ppm1 1.950 ppm2 3.865 !1
ASSI {750} (( resid 120 and name HB1 )) (( resid 121 and name HA )) 2.569 0.869 2.069 peak 5565 weight 1.00000E+00 volume 1.32596E+06 ppm1 1.847 ppm2 3.865 !1
ASSI {751} (( resid 120 and name HB1 )) (( resid 123 and name HA )) 3.316 1.616 2.895 peak 5571 weight 1.00000E+00 volume 1.62436E+05 ppm1 1.852 ppm2 4.806 !1
ASSI {752} (( resid 120 and name HB2 )) (( resid 123 and name HA )) 3.296 1.596 2.806 peak 5572 weight 1.00000E+00 volume 1.52880E+05 ppm1 1.951 ppm2 4.816 !1
ASSI {753} (( resid 120 and name HB1 )) (( resid 121 and name HN )) 3.219 1.419 1.419 peak 5573 weight 1.00000E+00 volume 2.17417E+05 ppm1 1.848 ppm2 7.287
ASSI {754} (( resid 120 and name HB2 )) (( resid 120 and name HN )) 3.104 1.304 1.304 peak 5575 weight 1.00000E+00 volume 4.38798E+05 ppm1 1.945 ppm2 7.670
ASSI {755} (( resid 121 and name HA )) (( resid 120 and name HG1 )) 3.279 1.579 2.068 peak 7483 weight 1.00000E+00 volume 1.70873E+05 ppm1 3.866 ppm2 2.270 !1
ASSI {756} (( resid 121 and name HA )) (( resid 121 and name HB2 )) 2.709 0.909 0.909 peak 2560 weight 1.00000E+00 volume 9.28153E+05 ppm1 0.891 ppm2 3.864
ASSI {757} (( resid 121 and name HA )) (( resid 121 and name HB1 )) 2.609 0.809 0.809 peak 2561 weight 1.00000E+00 volume 1.32594E+06 ppm1 1.529 ppm2 3.862
ASSI {758} (( resid 121 and name HN )) (( resid 121 and name HB1 )) 2.946 1.146 1.146 peak 2575 weight 1.00000E+00 volume 3.98792E+05 ppm1 1.525 ppm2 7.289
ASSI {759} (( resid 122 and name HN )) (( resid 121 and name HG1 )) 3.436 1.635 1.635 peak 3334 weight 1.00000E+00 volume 8.80767E+04 ppm1 1.182 ppm2 7.832
ASSI {760} (( resid 122 and name HA )) (( resid 121 and name HN )) 3.068 1.368 2.128 peak 4854 weight 1.00000E+00 volume 3.11110E+05 ppm1 4.384 ppm2 7.275 !1
ASSI {761} (( resid 121 and name HA )) (( resid 121 and name HG1 )) 2.89 1.09 1.09 peak 7488 weight 1.00000E+00 volume 5.16083E+05 ppm1 3.863 ppm2 1.189
ASSI {762} (( resid 121 and name HN )) (( resid 121 and name HA )) 2.989 1.189 1.189 peak 7496 weight 1.00000E+00 volume 3.95490E+05 ppm1 3.862 ppm2 7.275
ASSI {763} (( resid 122 and name HA )) ( resid 122 and name HD# ) 2.916 1.116 1.116 peak 4850 weight 1.00000E+00 volume 9.36953E+05 ppm1 4.377 ppm2 6.590
ASSI {764} (( resid 122 and name HA )) ( resid 122 and name HE# ) 3.474 1.675 1.675 peak 4855 weight 1.00000E+00 volume 2.50043E+05 ppm1 4.367 ppm2 7.344
ASSI {765} (( resid 122 and name HB1 )) (( resid 122 and name HN )) 3.439 1.639 1.639 peak 6116 weight 1.00000E+00 volume 1.52506E+05 ppm1 2.798 ppm2 7.821
ASSI {766} ( resid 123 and name HB# ) (( resid 124 and name HN )) 3.541 1.741 1.741 peak 7713 weight 1.00000E+00 volume 1.15564E+05 ppm1 3.471 ppm2 6.893
ASSI {767} (( resid 125 and name HA )) (( resid 124 and name HB2 )) 3.128 1.428 2.058 peak 6930 weight 1.00000E+00 volume 3.07098E+05 ppm1 4.388 ppm2 2.181 !1
ASSI {768} (( resid 126 and name HN )) (( resid 124 and name HB2 )) 3.317 1.518 1.518 peak 7199 weight 1.00000E+00 volume 1.79095E+05 ppm1 2.189 ppm2 7.605
ASSI {769} (( resid 126 and name HN )) (( resid 124 and name HB1 )) 3.378 1.578 1.578 peak 7200 weight 1.00000E+00 volume 1.38705E+05 ppm1 1.712 ppm2 7.608
ASSI {770} (( resid 124 and name HB2 )) (( resid 125 and name HN )) 3.31 1.51 1.51 peak 7201 weight 1.00000E+00 volume 1.74915E+05 ppm1 2.192 ppm2 8.870
ASSI {771} (( resid 124 and name HB1 )) (( resid 125 and name HN )) 3.45 1.65 1.65 peak 7202 weight 1.00000E+00 volume 1.28315E+05 ppm1 1.716 ppm2 8.874
ASSI {772} (( resid 126 and name HN )) (( resid 124 and name HG1 )) 3.441 1.64 1.64 peak 7819 weight 1.00000E+00 volume 1.25423E+05 ppm1 2.570 ppm2 7.611
ASSI {773} (( resid 124 and name HG2 )) (( resid 125 and name HN )) 3.358 1.658 2.128 peak 7820 weight 1.00000E+00 volume 2.05978E+05 ppm1 2.543 ppm2 8.880 !1
ASSI {774} (( resid 127 and name HA )) ( resid 124 and name HE# ) 2.791 0.991 0.991 peak 8835 weight 1.00000E+00 volume 3.59390E+06 ppm1 2.034 ppm2 4.426
ASSI {775} (( resid 99 and name HA )) ( resid 124 and name HE# ) 3.242 1.442 1.442 peak 8839 weight 1.00000E+00 volume 1.08157E+06 ppm1 2.030 ppm2 5.496
ASSI {776} ( resid 124 and name HE# ) (( resid 128 and name HN )) 3.432 1.632 1.632 peak 8847 weight 1.00000E+00 volume 5.99919E+05 ppm1 2.033 ppm2 7.968
ASSI {777} (( resid 125 and name HN )) ( resid 124 and name HE# ) 3.211 1.511 2.181 peak 8848 weight 1.00000E+00 volume 1.10126E+06 ppm1 2.031 ppm2 8.868 !1
ASSI {778} (( resid 125 and name HA )) ( resid 124 and name HG# ) 2.754 1.054 2.014 peak 10821 weight 1.00000E+00 volume 8.21359E+05 ppm1 4.386 ppm2 2.565 !1
ASSI {779} (( resid 127 and name HA )) (( resid 125 and name HN )) 3.562 1.862 3.722 peak 3063 weight 1.00000E+00 volume 1.13935E+05 ppm1 4.420 ppm2 8.870 !2
ASSI {780} (( resid 126 and name HN )) ( resid 125 and name HG# ) 3.242 1.442 1.442 peak 3275 weight 1.00000E+00 volume 2.27802E+05 ppm1 1.720 ppm2 7.606
ASSI {781} ( resid 125 and name HG# ) (( resid 125 and name HN )) 2.92 1.119 1.119 peak 3276 weight 1.00000E+00 volume 4.56545E+05 ppm1 1.710 ppm2 8.880
ASSI {782} (( resid 125 and name HB1 )) (( resid 126 and name HN )) 3.17 1.37 1.37 peak 4691 weight 1.00000E+00 volume 2.32407E+05 ppm1 1.924 ppm2 7.623
ASSI {783} (( resid 125 and name HB1 )) (( resid 125 and name HN )) 2.961 1.161 1.161 peak 4694 weight 1.00000E+00 volume 3.47608E+05 ppm1 1.914 ppm2 8.874
ASSI {784} (( resid 125 and name HA )) ( resid 125 and name HD# ) 2.96 1.26 1.72 peak 6925 weight 1.00000E+00 volume 4.93814E+05 ppm1 4.390 ppm2 3.228 !1
ASSI {785} (( resid 125 and name HA )) (( resid 171 and name HE22)) 3.07 1.27 1.27 peak 6937 weight 1.00000E+00 volume 2.88142E+05 ppm1 4.392 ppm2 7.112
ASSI {786} (( resid 125 and name HA )) (( resid 171 and name HE21)) 2.975 1.175 1.175 peak 6939 weight 1.00000E+00 volume 3.67760E+05 ppm1 4.392 ppm2 7.703
ASSI {787} (( resid 125 and name HA )) (( resid 125 and name HN )) 3.102 1.302 1.302 peak 6941 weight 1.00000E+00 volume 3.11397E+05 ppm1 4.399 ppm2 8.879
ASSI {788} (( resid 125 and name HN )) ( resid 98 and name HG2#) 3.487 1.787 5.897 peak 8498 weight 1.00000E+00 volume 4.36400E+05 ppm1 0.423 ppm2 8.873 !1
ASSI {789} (( resid 125 and name HA )) (( resid 126 and name HN )) 2.947 1.147 1.147 peak 10824 weight 1.00000E+00 volume 4.95316E+05 ppm1 4.399 ppm2 7.623
ASSI {790} (( resid 127 and name HG11)) (( resid 126 and name HA )) 3.431 1.631 1.631 peak 2319 weight 1.00000E+00 volume 7.05777E+04 ppm1 0.836 ppm2 4.912
ASSI {791} ( resid 126 and name HG# ) (( resid 126 and name HN )) 2.991 1.191 1.191 peak 5798 weight 1.00000E+00 volume 3.25611E+05 ppm1 2.219 ppm2 7.608
ASSI {792} ( resid 126 and name HG# ) (( resid 169 and name HA )) 3.128 1.428 2.119 peak 6964 weight 1.00000E+00 volume 2.80913E+05 ppm1 4.478 ppm2 2.210 !1
ASSI {793} (( resid 126 and name HA )) ( resid 126 and name HG# ) 2.55 0.7505 0.7505 peak 7275 weight 1.00000E+00 volume 1.61788E+06 ppm1 4.923 ppm2 2.206
ASSI {794} (( resid 126 and name HA )) (( resid 169 and name HA )) 2.697 0.8975 0.8975 peak 7584 weight 1.00000E+00 volume 8.25729E+05 ppm1 4.917 ppm2 4.483
ASSI {795} (( resid 168 and name HB1 )) (( resid 126 and name HA )) 2.768 1.068 3.868 peak 7588 weight 1.00000E+00 volume 6.62778E+05 ppm1 4.920 ppm2 1.655 !3
ASSI {796} (( resid 126 and name HA )) ( resid 165 and name HB# ) 3.253 1.553 4.133 peak 7592 weight 1.00000E+00 volume 5.62548E+05 ppm1 4.926 ppm2 0.834 !2
ASSI {797} (( resid 126 and name HA )) ( resid 127 and name HD1#) 3.364 1.564 1.564 peak 7594 weight 1.00000E+00 volume 3.84120E+05 ppm1 4.915 ppm2 0.345
ASSI {798} (( resid 127 and name HA )) (( resid 128 and name HN )) 2.937 1.137 1.137 peak 3060 weight 1.00000E+00 volume 4.75540E+05 ppm1 4.417 ppm2 7.949
ASSI {799} (( resid 127 and name HA )) (( resid 127 and name HG11)) 3.015 1.215 1.215 peak 3070 weight 1.00000E+00 volume 4.12150E+05 ppm1 4.421 ppm2 0.835
ASSI {800} (( resid 127 and name HA )) ( resid 127 and name HD1#) 3.775 1.975 1.975 peak 3072 weight 1.00000E+00 volume 1.76344E+05 ppm1 4.418 ppm2 0.347
ASSI {801} ( resid 127 and name HG2#) (( resid 97 and name HA )) 4.023 2.323 2.933 peak 3136 weight 1.00000E+00 volume 1.32588E+05 ppm1 1.013 ppm2 5.109 !1
ASSI {802} ( resid 127 and name HG2#) (( resid 130 and name HA )) 3.933 2.133 2.133 peak 3139 weight 1.00000E+00 volume 1.34121E+05 ppm1 1.005 ppm2 5.805
ASSI {803} (( resid 171 and name HA )) ( resid 127 and name HD1#) 3.516 1.716 1.716 peak 8899 weight 1.00000E+00 volume 3.54420E+05 ppm1 0.354 ppm2 4.763
ASSI {804} ( resid 127 and name HD1#) (( resid 99 and name HN )) 3.708 1.909 1.909 peak 8907 weight 1.00000E+00 volume 2.88951E+05 ppm1 0.355 ppm2 8.080
ASSI {805} (( resid 128 and name HB1 )) (( resid 128 and name HA )) 3.102 1.302 1.302 peak 2390 weight 1.00000E+00 volume 3.70990E+05 ppm1 2.444 ppm2 4.738
ASSI {806} (( resid 128 and name HB1 )) (( resid 128 and name HN )) 3.253 1.453 1.453 peak 2393 weight 1.00000E+00 volume 1.86038E+05 ppm1 2.450 ppm2 7.951
ASSI {807} (( resid 129 and name HB2 )) (( resid 128 and name HN )) 3.648 1.948 2.428 peak 2429 weight 1.00000E+00 volume 1.21253E+05 ppm1 4.499 ppm2 7.941 !1
ASSI {808} (( resid 128 and name HB2 )) (( resid 128 and name HA )) 3.049 1.249 1.249 peak 2540 weight 1.00000E+00 volume 3.95491E+05 ppm1 3.155 ppm2 4.738
ASSI {809} (( resid 128 and name HB2 )) (( resid 128 and name HN )) 3.331 1.531 1.531 peak 2545 weight 1.00000E+00 volume 1.99052E+05 ppm1 3.155 ppm2 7.940
ASSI {810} (( resid 160 and name HB2 )) (( resid 128 and name HA )) 3.627 1.827 1.827 peak 5415 weight 1.00000E+00 volume 1.21580E+05 ppm1 1.009 ppm2 4.730
ASSI {811} ( resid 168 and name HG# ) (( resid 128 and name HA )) 3.789 1.989 1.989 peak 7145 weight 1.00000E+00 volume 1.51372E+05 ppm1 4.740 ppm2 1.700
ASSI {812} (( resid 159 and name HA )) (( resid 128 and name HA )) 4.888 3.088 3.088 peak 7149 weight 1.00000E+00 volume 4.36276E+03 ppm1 4.718 ppm2 5.303
ASSI {813} (( resid 129 and name HA )) (( resid 128 and name HN )) 3.252 1.552 1.952 peak 9503 weight 1.00000E+00 volume 1.92872E+05 ppm1 4.629 ppm2 7.933 !1
ASSI {814} (( resid 160 and name HD1 )) (( resid 129 and name HA )) 3.481 1.781 2.201 peak 2160 weight 1.00000E+00 volume 1.17240E+05 ppm1 4.102 ppm2 4.619 !1
ASSI {815} (( resid 129 and name HA )) (( resid 129 and name HB2 )) 3.127 1.326 1.326 peak 2418 weight 1.00000E+00 volume 1.87824E+05 ppm1 4.507 ppm2 4.613
ASSI {816} (( resid 163 and name HH2 )) (( resid 129 and name HA )) 2.928 1.228 1.758 peak 3193 weight 1.00000E+00 volume 5.22845E+05 ppm1 4.632 ppm2 6.504 !1
ASSI {817} (( resid 129 and name HA )) (( resid 130 and name HN )) 3.21 1.41 1.41 peak 3201 weight 1.00000E+00 volume 2.38271E+05 ppm1 4.630 ppm2 9.966
ASSI {818} (( resid 129 and name HA )) (( resid 129 and name HB1 )) 2.977 1.177 1.177 peak 3202 weight 1.00000E+00 volume 4.53240E+05 ppm1 4.628 ppm2 4.292
ASSI {819} (( resid 157 and name HB1 )) (( resid 129 and name HA )) 3.527 1.727 1.727 peak 3203 weight 1.00000E+00 volume 1.22416E+05 ppm1 4.637 ppm2 3.804
ASSI {820} (( resid 129 and name HA )) (( resid 159 and name HA )) 3.143 1.443 1.883 peak 8744 weight 1.00000E+00 volume 2.69288E+05 ppm1 5.283 ppm2 4.621 !1
ASSI {821} (( resid 159 and name HA )) (( resid 129 and name HB2 )) 3.213 1.513 2.903 peak 8745 weight 1.00000E+00 volume 2.34641E+05 ppm1 5.280 ppm2 4.497 !2
ASSI {822} (( resid 159 and name HA )) (( resid 129 and name HB1 )) 3.258 1.558 3.248 peak 8746 weight 1.00000E+00 volume 2.01877E+05 ppm1 5.291 ppm2 4.293 !2
ASSI {823} (( resid 130 and name HB2 )) (( resid 156 and name HA )) 3.498 1.798 4.079 peak 3722 weight 1.00000E+00 volume 1.01853E+05 ppm1 2.815 ppm2 3.982 !2
ASSI {824} (( resid 130 and name HB1 )) (( resid 130 and name HA )) 2.829 1.029 1.029 peak 3729 weight 1.00000E+00 volume 6.63587E+05 ppm1 3.056 ppm2 5.808
ASSI {825} (( resid 130 and name HB2 )) (( resid 130 and name HA )) 3.02 1.22 1.22 peak 7663 weight 1.00000E+00 volume 3.77534E+05 ppm1 5.823 ppm2 2.825
ASSI {826} (( resid 97 and name HB2 )) (( resid 130 and name HA )) 3.465 1.765 2.165 peak 7665 weight 1.00000E+00 volume 1.33061E+05 ppm1 5.830 ppm2 2.036 !1
ASSI {827} (( resid 130 and name HA )) (( resid 163 and name HE3 )) 3.013 1.313 3.683 peak 7672 weight 1.00000E+00 volume 3.60196E+05 ppm1 5.817 ppm2 7.101 !2
ASSI {828} ( resid 99 and name HB# ) (( resid 130 and name HA )) 3.354 1.654 2.334 peak 11049 weight 1.00000E+00 volume 1.75076E+05 ppm1 5.826 ppm2 3.405 !1
ASSI {829} (( resid 130 and name HA )) ( resid 98 and name HG2#) 3.764 1.965 1.965 peak 11403 weight 1.00000E+00 volume 2.03175E+05 ppm1 0.421 ppm2 5.831
ASSI {830} ( resid 131 and name HE# ) (( resid 98 and name HA )) 2.788 1.088 5.208 peak 4417 weight 1.00000E+00 volume 7.40138E+05 ppm1 3.051 ppm2 4.809 !4
ASSI {831} ( resid 133 and name HD# ) (( resid 133 and name HA )) 2.688 0.8875 0.8875 peak 2593 weight 1.00000E+00 volume 3.78758E+06 ppm1 0.736 ppm2 4.165
ASSI {832} (( resid 133 and name HG )) (( resid 133 and name HA )) 2.765 1.065 1.675 peak 5359 weight 1.00000E+00 volume 7.55540E+05 ppm1 1.529 ppm2 4.173 !1
ASSI {833} (( resid 96 and name HA )) (( resid 133 and name HG )) 2.961 1.261 2.651 peak 5361 weight 1.00000E+00 volume 3.87083E+05 ppm1 1.526 ppm2 4.817 !2
ASSI {834} (( resid 133 and name HB1 )) (( resid 133 and name HA )) 2.802 1.002 1.002 peak 6694 weight 1.00000E+00 volume 7.26756E+05 ppm1 4.167 ppm2 1.342
ASSI {835} ( resid 136 and name HG# ) (( resid 133 and name HA )) 3.983 2.283 4.563 peak 6696 weight 1.00000E+00 volume 1.38383E+05 ppm1 4.165 ppm2 0.919 !1
ASSI {836} ( resid 133 and name HD# ) (( resid 156 and name HA )) 3.602 1.902 2.372 peak 8362 weight 1.00000E+00 volume 3.67993E+05 ppm1 0.760 ppm2 3.974 !1
ASSI {837} ( resid 96 and name HD1#) (( resid 133 and name HA )) 3.987 2.287 2.707 peak 8615 weight 1.00000E+00 volume 1.64342E+05 ppm1 -0.569 ppm2 4.179 !1
ASSI {838} ( resid 133 and name HD# ) (( resid 154 and name HN )) 3.816 2.116 3.326 peak 11356 weight 1.00000E+00 volume 2.02167E+05 ppm1 0.748 ppm2 8.260 !2
ASSI {839} (( resid 94 and name HA )) (( resid 134 and name HB1 )) 3.121 1.321 1.321 peak 1965 weight 1.00000E+00 volume 2.34960E+05 ppm1 4.498 ppm2 1.598
ASSI {840} (( resid 134 and name HB1 )) (( resid 93 and name HA )) 3.336 1.636 4.616 peak 3106 weight 1.00000E+00 volume 2.01265E+05 ppm1 4.485 ppm2 1.588 !3
ASSI {841} ( resid 134 and name HG# ) (( resid 94 and name HN )) 3.453 1.653 1.653 peak 3251 weight 1.00000E+00 volume 1.25569E+05 ppm1 2.158 ppm2 8.349
ASSI {842} ( resid 134 and name HG# ) (( resid 95 and name HN )) 3.413 1.614 1.614 peak 3252 weight 1.00000E+00 volume 1.25167E+05 ppm1 2.155 ppm2 8.967
ASSI {843} (( resid 134 and name HB2 )) (( resid 134 and name HA )) 2.784 0.984 0.984 peak 7418 weight 1.00000E+00 volume 7.45418E+05 ppm1 1.898 ppm2 4.630
ASSI {844} (( resid 135 and name HA2 )) (( resid 134 and name HA )) 3.219 1.419 1.419 peak 8923 weight 1.00000E+00 volume 2.45709E+05 ppm1 4.632 ppm2 3.249
ASSI {845} ( resid 134 and name HG# ) (( resid 134 and name HA )) 2.843 1.043 1.043 peak 8924 weight 1.00000E+00 volume 6.74905E+05 ppm1 4.630 ppm2 2.154
ASSI {846} (( resid 134 and name HB1 )) (( resid 134 and name HA )) 2.883 1.083 1.083 peak 8927 weight 1.00000E+00 volume 6.09017E+05 ppm1 4.630 ppm2 1.582
ASSI {847} (( resid 96 and name HA )) (( resid 137 and name HB1 )) 3.244 1.544 3.374 peak 4331 weight 1.00000E+00 volume 1.75159E+05 ppm1 2.593 ppm2 4.808 !1
ASSI {848} (( resid 137 and name HB1 )) (( resid 96 and name HN )) 3.544 1.844 5.124 peak 4345 weight 1.00000E+00 volume 1.20291E+05 ppm1 2.591 ppm2 9.027 !2
ASSI {849} ( resid 176 and name HD1#) (( resid 137 and name HA )) 3.838 2.038 2.038 peak 5511 weight 1.00000E+00 volume 1.66388E+05 ppm1 0.659 ppm2 5.325
ASSI {850} (( resid 137 and name HE3 )) (( resid 175 and name HA )) 3.623 1.923 2.333 peak 6181 weight 1.00000E+00 volume 1.07221E+05 ppm1 3.558 ppm2 7.326 !1
ASSI {851} (( resid 137 and name HA )) (( resid 175 and name HA )) 3.018 1.218 1.218 peak 7757 weight 1.00000E+00 volume 3.69596E+05 ppm1 5.329 ppm2 3.578
ASSI {852} (( resid 139 and name HB2 )) (( resid 137 and name HA )) 3.02 1.32 4.72 peak 7758 weight 1.00000E+00 volume 3.21838E+05 ppm1 5.331 ppm2 3.061 !2
ASSI {853} (( resid 137 and name HB1 )) (( resid 137 and name HA )) 3.054 1.254 1.254 peak 7760 weight 1.00000E+00 volume 2.31677E+05 ppm1 5.324 ppm2 2.587
ASSI {854} (( resid 137 and name HA )) (( resid 176 and name HB )) 3.12 1.42 2.321 peak 7761 weight 1.00000E+00 volume 2.49007E+05 ppm1 5.321 ppm2 1.640 !1
ASSI {855} ( resid 88 and name HD1#) (( resid 137 and name HA )) 3.499 1.799 6.019 peak 7765 weight 1.00000E+00 volume 3.17591E+05 ppm1 5.329 ppm2 0.727 !2
ASSI {856} (( resid 137 and name HA )) (( resid 137 and name HD1 )) 3.391 1.591 1.591 peak 7767 weight 1.00000E+00 volume 1.34233E+05 ppm1 5.324 ppm2 6.887
OR {856} (( resid 137 and name HH2 )) (( resid 137 and name HA ))
ASSI {857} (( resid 137 and name HA )) (( resid 138 and name HN )) 3.003 1.203 1.203 peak 7771 weight 1.00000E+00 volume 3.66018E+05 ppm1 5.326 ppm2 9.433
ASSI {858} (( resid 137 and name HD1 )) (( resid 138 and name HA )) 3.344 1.544 2.544 peak 7984 weight 1.00000E+00 volume 1.81202E+05 ppm1 4.962 ppm2 6.910
ASSI {859} (( resid 137 and name HA )) ( resid 176 and name HG2#) 4.112 2.312 2.312 peak 8257 weight 1.00000E+00 volume 1.06330E+05 ppm1 0.774 ppm2 5.320
ASSI {860} (( resid 137 and name HA )) (( resid 176 and name HG12)) 3.437 1.637 1.637 peak 9481 weight 1.00000E+00 volume 1.48156E+05 ppm1 1.361 ppm2 5.331
ASSI {861} ( resid 176 and name HD1#) (( resid 138 and name HN )) 4.078 2.278 2.278 peak 5519 weight 1.00000E+00 volume 1.14758E+05 ppm1 0.658 ppm2 9.453
ASSI {862} ( resid 138 and name HG2#) (( resid 146 and name HA )) 3.256 1.556 3.556 peak 6060 weight 1.00000E+00 volume 5.67836E+05 ppm1 0.329 ppm2 4.812 !1
ASSI {863} ( resid 138 and name HG2#) (( resid 173 and name HA )) 3.956 2.156 2.156 peak 6064 weight 1.00000E+00 volume 1.55349E+05 ppm1 0.320 ppm2 6.379
ASSI {864} ( resid 138 and name HG2#) (( resid 61 and name HN )) 3.872 2.072 2.072 peak 6070 weight 1.00000E+00 volume 1.87455E+05 ppm1 0.324 ppm2 8.213
ASSI {865} (( resid 152 and name HN )) ( resid 138 and name HG2#) 3.939 2.139 2.139 peak 6073 weight 1.00000E+00 volume 2.06673E+05 ppm1 0.321 ppm2 9.317
ASSI {866} ( resid 138 and name HG2#) (( resid 138 and name HN )) 3.564 1.764 1.764 peak 6074 weight 1.00000E+00 volume 3.00467E+05 ppm1 0.328 ppm2 9.448
ASSI {867} (( resid 48 and name HA )) ( resid 138 and name HG2#) 3.729 2.029 4.049 peak 7617 weight 1.00000E+00 volume 1.65442E+05 ppm1 5.253 ppm2 0.309 !2
ASSI {868} (( resid 138 and name HG11)) (( resid 138 and name HA )) 2.695 0.8945 0.8945 peak 7978 weight 1.00000E+00 volume 8.47010E+05 ppm1 4.959 ppm2 1.482
ASSI {869} ( resid 138 and name HD1#) (( resid 176 and name HA )) 3.766 1.966 1.966 peak 8657 weight 1.00000E+00 volume 1.79795E+05 ppm1 0.800 ppm2 4.045
ASSI {870} ( resid 138 and name HD1#) (( resid 151 and name HA )) 3.974 2.174 2.174 peak 8658 weight 1.00000E+00 volume 1.34770E+05 ppm1 0.790 ppm2 4.370
ASSI {871} ( resid 138 and name HD1#) (( resid 63 and name HA )) 3.612 1.912 2.322 peak 8659 weight 1.00000E+00 volume 3.03164E+05 ppm1 0.795 ppm2 4.997 !1
ASSI {872} ( resid 138 and name HD1#) (( resid 138 and name HN )) 4.381 2.581 2.581 peak 8667 weight 1.00000E+00 volume 6.81912E+04 ppm1 0.789 ppm2 9.447
ASSI {873} ( resid 138 and name HD1#) (( resid 174 and name HN )) 3.77 1.97 1.97 peak 8668 weight 1.00000E+00 volume 2.32981E+05 ppm1 0.798 ppm2 9.539
ASSI {874} (( resid 61 and name HN )) (( resid 138 and name HA )) 3.012 1.312 4.392 peak 11199 weight 1.00000E+00 volume 3.54634E+05 ppm1 4.954 ppm2 8.232 !2
ASSI {875} (( resid 139 and name HB1 )) (( resid 139 and name HA )) 3.413 1.613 1.613 peak 4393 weight 1.00000E+00 volume 1.22126E+05 ppm1 2.980 ppm2 5.472
ASSI {876} (( resid 139 and name HB2 )) ( resid 139 and name HE# ) 3.581 1.781 1.781 peak 4394 weight 1.00000E+00 volume 1.00639E+05 ppm1 3.046 ppm2 5.463
OR {876} (( resid 139 and name HB2 )) (( resid 139 and name HA ))
ASSI {877} ( resid 98 and name HD1#) (( resid 139 and name HA )) 4.237 2.537 4.447 peak 6213 weight 1.00000E+00 volume 1.26501E+05 ppm1 0.297 ppm2 5.466 !1
ASSI {878} (( resid 139 and name HB2 )) (( resid 140 and name HA )) 3.444 1.744 2.093 peak 7252 weight 1.00000E+00 volume 1.37888E+05 ppm1 5.770 ppm2 3.037 !1
ASSI {879} (( resid 139 and name HA )) ( resid 139 and name HD# ) 3.11 1.31 1.31 peak 7887 weight 1.00000E+00 volume 5.71478E+05 ppm1 5.472 ppm2 6.161
ASSI {880} ( resid 173 and name HD# ) (( resid 139 and name HA )) 3.686 1.886 1.886 peak 7890 weight 1.00000E+00 volume 1.52407E+05 ppm1 5.449 ppm2 6.996
ASSI {881} ( resid 170 and name HG2#) (( resid 140 and name HA )) 4.025 2.225 2.225 peak 2629 weight 1.00000E+00 volume 1.14842E+05 ppm1 0.464 ppm2 5.791
ASSI {882} (( resid 171 and name HB1 )) (( resid 140 and name HA )) 3.551 1.851 4.411 peak 3954 weight 1.00000E+00 volume 9.09072E+04 ppm1 2.534 ppm2 5.780 !1
ASSI {883} (( resid 141 and name HA )) (( resid 140 and name HB1 )) 3.152 1.452 1.982 peak 5135 weight 1.00000E+00 volume 2.20878E+05 ppm1 3.308 ppm2 4.428 !1
ASSI {884} (( resid 140 and name HB1 )) (( resid 146 and name HA )) 3.542 1.742 1.742 peak 5139 weight 1.00000E+00 volume 9.96329E+04 ppm1 3.308 ppm2 4.810
ASSI {885} (( resid 140 and name HB2 )) (( resid 140 and name HA )) 3.448 1.648 1.648 peak 5140 weight 1.00000E+00 volume 9.83645E+04 ppm1 3.593 ppm2 5.765
ASSI {886} (( resid 140 and name HB1 )) (( resid 140 and name HA )) 3.327 1.526 1.526 peak 5141 weight 1.00000E+00 volume 2.07175E+05 ppm1 3.305 ppm2 5.771
ASSI {887} (( resid 141 and name HB1 )) (( resid 140 and name HA )) 3.67 1.87 1.87 peak 6373 weight 1.00000E+00 volume 7.26761E+04 ppm1 2.536 ppm2 5.777
ASSI {888} (( resid 149 and name HA )) (( resid 140 and name HA )) 3.159 1.359 1.359 peak 7248 weight 1.00000E+00 volume 2.79301E+05 ppm1 5.773 ppm2 4.931
ASSI {889} (( resid 141 and name HA )) (( resid 140 and name HA )) 3.048 1.248 1.248 peak 7249 weight 1.00000E+00 volume 3.11386E+05 ppm1 5.774 ppm2 4.424
ASSI {890} (( resid 141 and name HB2 )) (( resid 140 and name HA )) 3.113 1.413 2.363 peak 7255 weight 1.00000E+00 volume 3.36205E+05 ppm1 5.767 ppm2 2.359 !1
ASSI {891} ( resid 142 and name HD2#) (( resid 140 and name HA )) 3.974 2.274 3.274 peak 7258 weight 1.00000E+00 volume 1.45908E+05 ppm1 5.766 ppm2 0.893 !1
ASSI {892} ( resid 150 and name HE# ) (( resid 140 and name HA )) 3.465 1.664 1.664 peak 7261 weight 1.00000E+00 volume 3.08279E+05 ppm1 5.767 ppm2 6.727
ASSI {893} (( resid 141 and name HA )) (( resid 141 and name HG2 )) 2.786 0.986 0.986 peak 2731 weight 1.00000E+00 volume 6.82080E+05 ppm1 4.418 ppm2 2.646
ASSI {894} (( resid 141 and name HA )) (( resid 141 and name HB2 )) 2.845 1.045 1.045 peak 2732 weight 1.00000E+00 volume 5.72767E+05 ppm1 4.415 ppm2 2.384
ASSI {895} (( resid 148 and name HG1 )) (( resid 141 and name HA )) 3.389 1.689 3.82 peak 2735 weight 1.00000E+00 volume 1.36528E+05 ppm1 4.409 ppm2 1.823 !3
OR {895} (( resid 148 and name HB2 )) (( resid 141 and name HA ))
ASSI {896} (( resid 143 and name HG2 )) (( resid 141 and name HA )) 3.228 1.528 5.478 peak 2736 weight 1.00000E+00 volume 2.11401E+05 ppm1 4.414 ppm2 2.006 !1
ASSI {897} (( resid 142 and name HA )) (( resid 141 and name HA )) 3.55 1.75 1.75 peak 2741 weight 1.00000E+00 volume 1.01169E+05 ppm1 4.398 ppm2 4.982
ASSI {898} (( resid 141 and name HA )) ( resid 150 and name HE# ) 3.554 1.754 1.754 peak 2743 weight 1.00000E+00 volume 1.89134E+05 ppm1 4.418 ppm2 6.732
ASSI {899} (( resid 170 and name HN )) (( resid 141 and name HA )) 3.286 1.586 2.436 peak 2744 weight 1.00000E+00 volume 1.28621E+05 ppm1 4.420 ppm2 7.294 !1
ASSI {900} (( resid 141 and name HB1 )) (( resid 141 and name HN )) 3.331 1.531 1.531 peak 3957 weight 1.00000E+00 volume 1.57546E+05 ppm1 2.533 ppm2 9.267
ASSI {901} (( resid 141 and name HA )) (( resid 171 and name HG2 )) 3.317 1.517 1.517 peak 4234 weight 1.00000E+00 volume 1.43843E+05 ppm1 2.535 ppm2 4.418
ASSI {902} ( resid 142 and name HD2#) (( resid 141 and name HN )) 3.908 2.108 2.108 peak 5099 weight 1.00000E+00 volume 1.24998E+05 ppm1 0.896 ppm2 9.255
ASSI {903} (( resid 141 and name HB1 )) (( resid 150 and name HA )) 2.842 1.142 6.412 peak 5975 weight 1.00000E+00 volume 5.91779E+05 ppm1 4.958 ppm2 2.518 !2
ASSI {904} (( resid 141 and name HA )) (( resid 141 and name HB1 )) 2.978 1.178 1.178 peak 6370 weight 1.00000E+00 volume 3.67376E+05 ppm1 2.534 ppm2 4.396
ASSI {905} (( resid 141 and name HB1 )) (( resid 170 and name HA )) 3.07 1.37 2.53 peak 6371 weight 1.00000E+00 volume 3.71995E+05 ppm1 2.532 ppm2 4.454 !1
ASSI {906} (( resid 148 and name HN )) (( resid 141 and name HB1 )) 3.144 1.444 1.935 peak 6375 weight 1.00000E+00 volume 2.37531E+05 ppm1 2.532 ppm2 8.630 !1
ASSI {907} (( resid 142 and name HA )) (( resid 141 and name HG2 )) 3.673 1.873 1.873 peak 6715 weight 1.00000E+00 volume 9.83875E+04 ppm1 2.641 ppm2 4.988
ASSI {908} (( resid 141 and name HG2 )) (( resid 148 and name HN )) 3.607 1.907 3.527 peak 6717 weight 1.00000E+00 volume 1.14986E+05 ppm1 2.637 ppm2 8.636 !2
ASSI {909} (( resid 142 and name HA )) (( resid 141 and name HB2 )) 2.979 1.279 2.769 peak 7502 weight 1.00000E+00 volume 3.54818E+05 ppm1 4.993 ppm2 2.373 !1
ASSI {910} (( resid 141 and name HA )) (( resid 141 and name HN )) 3.258 1.458 1.458 peak 9339 weight 1.00000E+00 volume 1.48177E+05 ppm1 4.417 ppm2 9.244
ASSI {911} (( resid 142 and name HA )) (( resid 141 and name HG1 )) 3.059 1.359 2.21 peak 10757 weight 1.00000E+00 volume 3.03167E+05 ppm1 2.336 ppm2 4.976 !1
ASSI {912} (( resid 142 and name HA )) ( resid 142 and name HB# ) 3.171 1.372 1.372 peak 3296 weight 1.00000E+00 volume 1.78133E+05 ppm1 1.456 ppm2 4.987
ASSI {913} (( resid 142 and name HA )) (( resid 171 and name HB2 )) 3.253 1.453 1.453 peak 3953 weight 1.00000E+00 volume 1.49186E+05 ppm1 1.484 ppm2 4.985
ASSI {914} (( resid 143 and name HG1 )) (( resid 142 and name HA )) 2.931 1.231 1.821 peak 4565 weight 1.00000E+00 volume 4.45436E+05 ppm1 2.059 ppm2 5.000 !1
ASSI {915} (( resid 143 and name HG2 )) (( resid 142 and name HA )) 2.88 1.18 1.999 peak 4566 weight 1.00000E+00 volume 4.70530E+05 ppm1 2.014 ppm2 4.997 !1
ASSI {916} ( resid 142 and name HD2#) (( resid 171 and name HA )) 2.806 1.106 3.886 peak 4725 weight 1.00000E+00 volume 2.11569E+06 ppm1 0.908 ppm2 4.789 !1
ASSI {917} ( resid 142 and name HD1#) (( resid 146 and name HA )) 3.069 1.369 2.238 peak 4946 weight 1.00000E+00 volume 9.18802E+05 ppm1 0.986 ppm2 4.816 !1
ASSI {918} ( resid 142 and name HD1#) (( resid 148 and name HN )) 3.771 1.97 1.97 peak 4957 weight 1.00000E+00 volume 1.87233E+05 ppm1 0.985 ppm2 8.623
ASSI {919} ( resid 142 and name HD2#) (( resid 146 and name HA )) 3.514 1.814 3.274 peak 5090 weight 1.00000E+00 volume 3.00209E+05 ppm1 0.896 ppm2 4.827 !2
ASSI {920} ( resid 142 and name HD2#) (( resid 142 and name HA )) 3.348 1.547 1.547 peak 5091 weight 1.00000E+00 volume 4.69051E+05 ppm1 0.897 ppm2 4.980
ASSI {921} (( resid 142 and name HA )) (( resid 143 and name HD2 )) 2.763 0.9625 0.9625 peak 6837 weight 1.00000E+00 volume 6.80749E+05 ppm1 3.616 ppm2 4.990
ASSI {922} (( resid 142 and name HA )) (( resid 143 and name HD1 )) 2.636 0.836 0.836 peak 6838 weight 1.00000E+00 volume 1.01560E+06 ppm1 3.665 ppm2 4.993
ASSI {923} (( resid 146 and name HB2 )) (( resid 142 and name HA )) 2.841 1.141 2.442 peak 7504 weight 1.00000E+00 volume 5.68569E+05 ppm1 4.996 ppm2 1.575 !1
ASSI {924} ( resid 142 and name HD2#) (( resid 148 and name HN )) 3.733 2.033 2.743 peak 10174 weight 1.00000E+00 volume 1.35851E+05 ppm1 0.893 ppm2 8.609 !1
ASSI {925} (( resid 143 and name HB1 )) (( resid 171 and name HA )) 2.995 1.295 2.045 peak 2391 weight 1.00000E+00 volume 3.29303E+05 ppm1 1.820 ppm2 4.790 !1
ASSI {926} (( resid 144 and name HN )) (( resid 143 and name HB1 )) 3.454 1.654 1.654 peak 2394 weight 1.00000E+00 volume 9.21850E+04 ppm1 1.818 ppm2 9.678
ASSI {927} (( resid 143 and name HD1 )) (( resid 144 and name HA )) 3.458 1.758 4.258 peak 8226 weight 1.00000E+00 volume 1.56691E+05 ppm1 3.144 ppm2 3.649 !2
ASSI {928} (( resid 145 and name HA )) (( resid 144 and name HA )) 3.408 1.608 1.608 peak 5343 weight 1.00000E+00 volume 1.53698E+05 ppm1 2.844 ppm2 3.168
ASSI {929} (( resid 144 and name HB2 )) (( resid 144 and name HA )) 2.58 0.78 0.78 peak 7945 weight 1.00000E+00 volume 1.42018E+06 ppm1 2.715 ppm2 3.149
ASSI {930} ( resid 146 and name HG# ) (( resid 144 and name HA )) 3.48 1.78 2.56 peak 8223 weight 1.00000E+00 volume 1.19954E+05 ppm1 3.153 ppm2 1.611 !1
ASSI {931} (( resid 144 and name HA )) ( resid 172 and name HB# ) 3.151 1.451 3.061 peak 8230 weight 1.00000E+00 volume 3.10149E+05 ppm1 3.155 ppm2 4.222 !2
ASSI {932} (( resid 145 and name HA )) (( resid 171 and name HG1 )) 3.15 1.45 4.28 peak 4226 weight 1.00000E+00 volume 2.54578E+05 ppm1 2.344 ppm2 2.865 !1
ASSI {933} (( resid 173 and name HA )) (( resid 145 and name HB2 )) 3.546 1.846 3.426 peak 8112 weight 1.00000E+00 volume 8.84532E+04 ppm1 2.946 ppm2 6.379 !1
ASSI {934} ( resid 145 and name HE# ) (( resid 173 and name HA )) 3.338 1.538 1.538 peak 8627 weight 1.00000E+00 volume 3.50251E+05 ppm1 6.376 ppm2 6.723
ASSI {935} (( resid 146 and name HB2 )) (( resid 146 and name HN )) 3.493 1.693 1.693 peak 3045 weight 1.00000E+00 volume 8.65556E+04 ppm1 1.584 ppm2 6.133
ASSI {936} (( resid 146 and name HA )) (( resid 171 and name HB1 )) 3.244 1.544 5.764 peak 3952 weight 1.00000E+00 volume 1.84747E+05 ppm1 2.518 ppm2 4.807 !1
ASSI {937} ( resid 146 and name HG# ) (( resid 146 and name HN )) 3.059 1.259 1.259 peak 7993 weight 1.00000E+00 volume 2.48958E+05 ppm1 1.608 ppm2 6.142
ASSI {938} (( resid 74 and name HG2 )) (( resid 146 and name HA )) 3.208 1.408 1.408 peak 8513 weight 1.00000E+00 volume 1.82955E+05 ppm1 2.604 ppm2 4.829
ASSI {939} (( resid 149 and name HB2 )) (( resid 146 and name HA )) 2.871 1.171 5.441 peak 8568 weight 1.00000E+00 volume 5.40634E+05 ppm1 1.763 ppm2 4.820 !3
ASSI {940} (( resid 147 and name HA1 )) (( resid 147 and name HN )) 2.875 1.075 1.075 peak 1922 weight 1.00000E+00 volume 4.72549E+05 ppm1 4.307 ppm2 8.337
ASSI {941} (( resid 148 and name HN )) (( resid 147 and name HA1 )) 3.208 1.408 1.408 peak 1923 weight 1.00000E+00 volume 1.75498E+05 ppm1 4.308 ppm2 8.623
ASSI {942} (( resid 148 and name HG2 )) (( resid 148 and name HA )) 2.848 1.048 1.048 peak 2065 weight 1.00000E+00 volume 5.71108E+05 ppm1 1.514 ppm2 4.088
ASSI {943} (( resid 148 and name HG1 )) (( resid 149 and name HA )) 4.9 3.1 3.1 peak 2069 weight 1.00000E+00 volume -2.16600E+04 ppm1 1.852 ppm2 4.923
ASSI {944} (( resid 148 and name HG2 )) (( resid 148 and name HN )) 3.144 1.444 1.794 peak 2077 weight 1.00000E+00 volume 2.59282E+05 ppm1 1.520 ppm2 8.626 !1
ASSI {945} (( resid 148 and name HD1 )) (( resid 148 and name HA )) 3.2 1.4 1.4 peak 5054 weight 1.00000E+00 volume 2.28188E+05 ppm1 4.102 ppm2 3.178
ASSI {946} (( resid 149 and name HG2 )) (( resid 148 and name HA )) 3.08 1.38 2.38 peak 5056 weight 1.00000E+00 volume 3.02499E+05 ppm1 4.097 ppm2 2.501 !2
ASSI {947} (( resid 148 and name HB1 )) (( resid 148 and name HA )) 3.039 1.239 1.239 peak 5204 weight 1.00000E+00 volume 3.70297E+05 ppm1 1.675 ppm2 4.103
ASSI {948} (( resid 148 and name HB2 )) (( resid 148 and name HA )) 2.763 0.963 0.963 peak 5205 weight 1.00000E+00 volume 8.02472E+05 ppm1 1.837 ppm2 4.086
ASSI {949} (( resid 148 and name HB1 )) (( resid 148 and name HN )) 3.155 1.355 1.355 peak 5214 weight 1.00000E+00 volume 2.03924E+05 ppm1 1.667 ppm2 8.625
ASSI {950} (( resid 148 and name HB2 )) (( resid 148 and name HN )) 3.336 1.536 1.536 peak 5215 weight 1.00000E+00 volume 1.80815E+05 ppm1 1.829 ppm2 8.621
ASSI {951} (( resid 148 and name HD2 )) (( resid 148 and name HA )) 3.235 1.435 1.435 peak 5722 weight 1.00000E+00 volume 1.82182E+05 ppm1 3.293 ppm2 4.086
ASSI {952} (( resid 148 and name HG1 )) (( resid 148 and name HN )) 3.196 1.396 1.396 peak 9061 weight 1.00000E+00 volume 2.38319E+05 ppm1 1.850 ppm2 8.610
ASSI {953} (( resid 149 and name HA )) (( resid 149 and name HG1 )) 3.296 1.496 1.496 peak 7900 weight 1.00000E+00 volume 1.76116E+05 ppm1 2.331 ppm2 4.934
ASSI {954} (( resid 149 and name HG2 )) (( resid 61 and name HN )) 3.2 1.5 2.021 peak 7905 weight 1.00000E+00 volume 1.94507E+05 ppm1 2.514 ppm2 8.230 !1
ASSI {955} (( resid 149 and name HG1 )) (( resid 150 and name HN )) 3.468 1.668 1.668 peak 7907 weight 1.00000E+00 volume 1.27348E+05 ppm1 2.333 ppm2 8.741
ASSI {956} (( resid 149 and name HB1 )) (( resid 61 and name HA )) 3.189 1.489 3.279 peak 8569 weight 1.00000E+00 volume 2.16232E+05 ppm1 1.554 ppm2 4.836 !2
ASSI {957} (( resid 149 and name HB1 )) (( resid 61 and name HN )) 3.256 1.456 1.456 peak 8572 weight 1.00000E+00 volume 1.54259E+05 ppm1 1.561 ppm2 8.205
ASSI {958} (( resid 151 and name HN )) (( resid 150 and name HA )) 2.941 1.141 1.141 peak 5976 weight 1.00000E+00 volume 4.24900E+05 ppm1 4.949 ppm2 8.273
ASSI {959} ( resid 150 and name HE# ) (( resid 150 and name HA )) 3.471 1.671 1.671 peak 5979 weight 1.00000E+00 volume 2.08160E+05 ppm1 4.953 ppm2 6.712
ASSI {960} (( resid 150 and name HB2 )) (( resid 163 and name HA )) 2.589 0.889 3.97 peak 6902 weight 1.00000E+00 volume 1.39363E+06 ppm1 5.326 ppm2 2.523 !3
ASSI {961} (( resid 161 and name HA )) ( resid 150 and name HD# ) 3.066 1.366 3.506 peak 7059 weight 1.00000E+00 volume 6.36051E+05 ppm1 4.195 ppm2 7.161 !2
ASSI {962} (( resid 150 and name HB2 )) (( resid 170 and name HA )) 3.697 1.997 4.037 peak 8173 weight 1.00000E+00 volume 8.08022E+04 ppm1 4.466 ppm2 2.547 !1
ASSI {963} ( resid 151 and name HD# ) (( resid 151 and name HA )) 3.75 1.95 1.95 peak 3481 weight 1.00000E+00 volume 1.65915E+05 ppm1 0.759 ppm2 4.353
ASSI {964} ( resid 151 and name HD# ) (( resid 63 and name HA )) 3.709 2.009 3.939 peak 3484 weight 1.00000E+00 volume 2.15895E+05 ppm1 0.756 ppm2 4.996 !1
ASSI {965} ( resid 151 and name HD# ) (( resid 87 and name HN )) 3.937 2.137 2.137 peak 3486 weight 1.00000E+00 volume 1.66088E+05 ppm1 0.751 ppm2 8.627
ASSI {966} (( resid 151 and name HB1 )) (( resid 151 and name HN )) 3.271 1.471 1.471 peak 6952 weight 1.00000E+00 volume 1.72564E+05 ppm1 1.912 ppm2 8.281
ASSI {967} ( resid 86 and name HG1#) (( resid 152 and name HN )) 3.723 2.023 3.483 peak 5445 weight 1.00000E+00 volume 1.86937E+05 ppm1 0.694 ppm2 9.301 !2
ASSI {968} ( resid 176 and name HD1#) (( resid 152 and name HN )) 4.174 2.374 2.374 peak 5520 weight 1.00000E+00 volume 1.58419E+05 ppm1 0.662 ppm2 9.325
ASSI {969} ( resid 152 and name HD2#) (( resid 156 and name HA )) 3.143 1.443 3.493 peak 6297 weight 1.00000E+00 volume 7.61950E+05 ppm1 0.704 ppm2 3.958 !2
ASSI {970} ( resid 152 and name HD1#) (( resid 96 and name HA )) 3.328 1.628 4.588 peak 6299 weight 1.00000E+00 volume 5.40579E+05 ppm1 -0.562 ppm2 4.818 !3
ASSI {971} ( resid 152 and name HD2#) (( resid 96 and name HA )) 3.018 1.318 3.018 peak 6301 weight 1.00000E+00 volume 1.09334E+06 ppm1 0.708 ppm2 4.814 !2
ASSI {972} (( resid 162 and name HA )) (( resid 157 and name HB1 )) 3.346 1.646 3.186 peak 2440 weight 1.00000E+00 volume 1.70592E+05 ppm1 4.595 ppm2 3.803 !2
ASSI {973} (( resid 157 and name HB2 )) (( resid 162 and name HN )) 3.567 1.867 3.277 peak 4261 weight 1.00000E+00 volume 1.12492E+05 ppm1 3.209 ppm2 8.167 !2
ASSI {974} (( resid 157 and name HB2 )) (( resid 160 and name HA )) 3.875 2.175 3.295 peak 8390 weight 1.00000E+00 volume 8.32522E+04 ppm1 1.056 ppm2 3.196 !1
ASSI {975} (( resid 162 and name HB2 )) (( resid 157 and name HA )) 2.891 1.091 1.091 peak 10221 weight 1.00000E+00 volume 4.86760E+05 ppm1 3.286 ppm2 4.794
ASSI {976} (( resid 162 and name HA )) (( resid 159 and name HB2 )) 3.362 1.662 2.072 peak 2445 weight 1.00000E+00 volume 1.67834E+05 ppm1 4.595 ppm2 1.994 !1
ASSI {977} ( resid 161 and name HG2#) (( resid 159 and name HA )) 3.824 2.124 2.554 peak 4075 weight 1.00000E+00 volume 2.03093E+05 ppm1 0.735 ppm2 5.279 !1
ASSI {978} (( resid 159 and name HG1 )) (( resid 159 and name HA )) 3.363 1.563 1.563 peak 4706 weight 1.00000E+00 volume 1.77922E+05 ppm1 1.330 ppm2 5.278
ASSI {979} (( resid 160 and name HA )) (( resid 159 and name HB1 )) 2.739 1.039 2.188 peak 8386 weight 1.00000E+00 volume 8.54873E+05 ppm1 1.064 ppm2 1.558 !1
ASSI {980} (( resid 160 and name HA )) (( resid 159 and name HA )) 3.596 1.796 1.796 peak 8398 weight 1.00000E+00 volume 7.05282E+04 ppm1 1.046 ppm2 5.276
ASSI {981} (( resid 160 and name HD1 )) (( resid 159 and name HA )) 2.666 0.866 0.866 peak 8747 weight 1.00000E+00 volume 1.06463E+06 ppm1 5.286 ppm2 4.088
ASSI {982} (( resid 159 and name HG2 )) (( resid 159 and name HA )) 3.039 1.239 1.239 peak 8757 weight 1.00000E+00 volume 3.50864E+05 ppm1 5.273 ppm2 1.184
ASSI {983} ( resid 161 and name HD1#) (( resid 159 and name HA )) 4.093 2.293 2.293 peak 8863 weight 1.00000E+00 volume 1.78183E+05 ppm1 0.747 ppm2 5.272
ASSI {984} (( resid 162 and name HB2 )) (( resid 159 and name HA )) 3.168 1.468 1.978 peak 10222 weight 1.00000E+00 volume 2.37870E+05 ppm1 3.285 ppm2 5.290 !1
ASSI {985} (( resid 159 and name HA )) (( resid 159 and name HB1 )) 2.692 0.892 0.892 peak 11497 weight 1.00000E+00 volume 9.64629E+05 ppm1 5.284 ppm2 1.561
ASSI {986} (( resid 168 and name HA )) ( resid 160 and name HG# ) 2.737 1.037 1.987 peak 4736 weight 1.00000E+00 volume 9.01044E+05 ppm1 4.597 ppm2 1.729 !2
ASSI {987} (( resid 160 and name HB1 )) (( resid 161 and name HA )) 3.003 1.303 2.614 peak 5305 weight 1.00000E+00 volume 4.95499E+05 ppm1 4.203 ppm2 1.500 !2
ASSI {988} (( resid 160 and name HB1 )) (( resid 160 and name HA )) 2.562 0.7615 0.7615 peak 5403 weight 1.00000E+00 volume 1.65074E+06 ppm1 1.518 ppm2 1.041
ASSI {989} (( resid 161 and name HG12)) (( resid 160 and name HA )) 3.264 1.564 2.574 peak 8384 weight 1.00000E+00 volume 2.08239E+05 ppm1 1.069 ppm2 1.278 !1
ASSI {990} ( resid 160 and name HG# ) (( resid 160 and name HA )) 2.965 1.165 1.165 peak 8387 weight 1.00000E+00 volume 4.02965E+05 ppm1 1.059 ppm2 1.732
ASSI {991} (( resid 160 and name HD1 )) (( resid 160 and name HA )) 3.424 1.624 1.624 peak 8395 weight 1.00000E+00 volume 1.17570E+05 ppm1 1.064 ppm2 4.102
ASSI {992} (( resid 163 and name HH2 )) (( resid 160 and name HA )) 3.289 1.489 1.489 peak 8399 weight 1.00000E+00 volume 2.12347E+05 ppm1 1.061 ppm2 6.498
ASSI {993} (( resid 160 and name HA )) (( resid 163 and name HZ2 )) 3.213 1.413 1.413 peak 8401 weight 1.00000E+00 volume 2.80741E+05 ppm1 1.064 ppm2 7.293
ASSI {994} (( resid 160 and name HA )) (( resid 163 and name HE1 )) 4.131 2.331 2.331 peak 8402 weight 1.00000E+00 volume 7.32977E+04 ppm1 1.054 ppm2 9.773
ASSI {995} ( resid 161 and name HG2#) (( resid 164 and name HN )) 3.861 2.061 2.061 peak 4078 weight 1.00000E+00 volume 1.45015E+05 ppm1 0.737 ppm2 7.822
ASSI {996} ( resid 161 and name HG2#) (( resid 162 and name HN )) 3.248 1.448 1.448 peak 4079 weight 1.00000E+00 volume 7.15946E+05 ppm1 0.737 ppm2 8.157
ASSI {997} (( resid 163 and name HN )) (( resid 161 and name HA )) 3.406 1.606 1.606 peak 5297 weight 1.00000E+00 volume 1.42006E+05 ppm1 4.190 ppm2 7.609
ASSI {998} (( resid 161 and name HA )) (( resid 162 and name HN )) 3.103 1.302 1.302 peak 5299 weight 1.00000E+00 volume 3.00612E+05 ppm1 4.189 ppm2 8.151
ASSI {999} (( resid 161 and name HG12)) (( resid 161 and name HA )) 2.75 0.95 0.95 peak 5303 weight 1.00000E+00 volume 8.73842E+05 ppm1 4.201 ppm2 1.256
ASSI {1000} ( resid 161 and name HD1#) (( resid 166 and name HA )) 3.16 1.46 3.09 peak 10801 weight 1.00000E+00 volume 8.27606E+05 ppm1 4.204 ppm2 0.758 !2
ASSI {1001} ( resid 161 and name HD1#) (( resid 164 and name HN )) 3.921 2.121 2.121 peak 11547 weight 1.00000E+00 volume 1.96523E+05 ppm1 0.745 ppm2 7.804
ASSI {1002} (( resid 162 and name HA )) (( resid 164 and name HN )) 3.425 1.625 1.625 peak 2435 weight 1.00000E+00 volume 1.62163E+05 ppm1 4.593 ppm2 7.824
ASSI {1003} (( resid 162 and name HA )) (( resid 162 and name HN )) 2.867 1.067 1.067 peak 2436 weight 1.00000E+00 volume 5.68642E+05 ppm1 4.597 ppm2 8.157
ASSI {1004} (( resid 162 and name HA )) (( resid 162 and name HB1 )) 2.617 0.8165 0.8165 peak 2442 weight 1.00000E+00 volume 1.33774E+06 ppm1 4.598 ppm2 3.131
ASSI {1005} (( resid 162 and name HB2 )) (( resid 162 and name HN )) 3.192 1.392 1.392 peak 5231 weight 1.00000E+00 volume 2.47856E+05 ppm1 3.285 ppm2 8.153
ASSI {1006} (( resid 163 and name HA )) (( resid 162 and name HA )) 3.06 1.36 1.78 peak 6897 weight 1.00000E+00 volume 2.74457E+05 ppm1 5.330 ppm2 4.594 !1
ASSI {1007} (( resid 163 and name HA )) (( resid 163 and name HB2 )) 2.901 1.101 1.101 peak 2853 weight 1.00000E+00 volume 5.36496E+05 ppm1 3.289 ppm2 5.330
ASSI {1008} (( resid 163 and name HA )) (( resid 163 and name HB1 )) 2.889 1.089 1.089 peak 2854 weight 1.00000E+00 volume 4.73044E+05 ppm1 2.497 ppm2 5.321
ASSI {1009} (( resid 164 and name HA2 )) (( resid 163 and name HA )) 3.245 1.446 1.446 peak 6898 weight 1.00000E+00 volume 1.81753E+05 ppm1 5.331 ppm2 3.779
ASSI {1010} ( resid 169 and name HB# ) (( resid 165 and name HA )) 2.712 1.012 4.552 peak 2761 weight 1.00000E+00 volume 2.99946E+06 ppm1 1.457 ppm2 4.514 !2
ASSI {1011} (( resid 167 and name HB1 )) (( resid 165 and name HA )) 3.127 1.427 4.376 peak 3085 weight 1.00000E+00 volume 2.99329E+05 ppm1 3.775 ppm2 4.504 !2
ASSI {1012} (( resid 168 and name HA )) ( resid 165 and name HB# ) 3.906 2.106 2.106 peak 4742 weight 1.00000E+00 volume 2.09028E+05 ppm1 4.596 ppm2 0.834
ASSI {1013} (( resid 165 and name HA )) (( resid 166 and name HA )) 3.259 1.459 1.459 peak 6876 weight 1.00000E+00 volume 2.59972E+05 ppm1 4.204 ppm2 4.517
ASSI {1014} (( resid 165 and name HA )) ( resid 165 and name HB# ) 2.777 0.9775 0.9775 peak 8159 weight 1.00000E+00 volume 2.29512E+06 ppm1 0.829 ppm2 4.517
ASSI {1015} ( resid 165 and name HB# ) (( resid 165 and name HN )) 3.082 1.282 1.282 peak 11281 weight 1.00000E+00 volume 9.23278E+05 ppm1 0.830 ppm2 7.071
ASSI {1016} ( resid 169 and name HB# ) (( resid 166 and name HA )) 2.514 0.814 5.274 peak 6877 weight 1.00000E+00 volume 5.85150E+06 ppm1 4.208 ppm2 1.440 !2
ASSI {1017} (( resid 167 and name HN )) (( resid 166 and name HA )) 3.188 1.388 1.388 peak 6879 weight 1.00000E+00 volume 2.54457E+05 ppm1 4.204 ppm2 7.645
ASSI {1018} (( resid 166 and name HN )) (( resid 166 and name HA )) 2.955 1.155 1.155 peak 6881 weight 1.00000E+00 volume 5.33229E+05 ppm1 4.204 ppm2 8.688
ASSI {1019} (( resid 167 and name HA )) ( resid 166 and name HB# ) 3.227 1.427 1.427 peak 8440 weight 1.00000E+00 volume 5.58165E+05 ppm1 4.931 ppm2 1.426
ASSI {1020} (( resid 167 and name HB1 )) (( resid 167 and name HN )) 3.138 1.337 1.337 peak 3093 weight 1.00000E+00 volume 2.76336E+05 ppm1 3.778 ppm2 7.644
ASSI {1021} (( resid 168 and name HD2 )) (( resid 167 and name HA )) 2.449 0.6485 0.6485 peak 8432 weight 1.00000E+00 volume 2.41377E+06 ppm1 4.931 ppm2 3.659
ASSI {1022} (( resid 167 and name HB1 )) (( resid 167 and name HA )) 2.481 0.6805 0.6805 peak 8433 weight 1.00000E+00 volume 2.11553E+06 ppm1 4.935 ppm2 3.767
ASSI {1023} (( resid 167 and name HB2 )) (( resid 167 and name HA )) 2.579 0.7795 0.7795 peak 8434 weight 1.00000E+00 volume 1.47070E+06 ppm1 4.934 ppm2 4.163
ASSI {1024} (( resid 168 and name HD1 )) (( resid 167 and name HA )) 2.412 0.612 0.612 peak 8436 weight 1.00000E+00 volume 2.87101E+06 ppm1 4.931 ppm2 3.715
ASSI {1025} (( resid 168 and name HA )) (( resid 168 and name HD2 )) 3.34 1.54 1.54 peak 4735 weight 1.00000E+00 volume 1.31766E+05 ppm1 4.594 ppm2 3.659
ASSI {1026} (( resid 168 and name HA )) ( resid 169 and name HB# ) 3.288 1.488 1.488 peak 4739 weight 1.00000E+00 volume 5.40706E+05 ppm1 4.599 ppm2 1.459
ASSI {1027} (( resid 168 and name HA )) (( resid 168 and name HB2 )) 2.733 0.933 0.933 peak 5251 weight 1.00000E+00 volume 9.07066E+05 ppm1 1.226 ppm2 4.598
ASSI {1028} (( resid 168 and name HA )) (( resid 168 and name HD1 )) 2.936 1.136 1.136 peak 5636 weight 1.00000E+00 volume 4.08226E+05 ppm1 3.717 ppm2 4.584
ASSI {1029} (( resid 168 and name HA )) (( resid 168 and name HB1 )) 2.852 1.052 1.052 peak 10232 weight 1.00000E+00 volume 5.73506E+05 ppm1 1.668 ppm2 4.604
ASSI {1030} ( resid 169 and name HB# ) (( resid 170 and name HA )) 2.717 1.017 1.647 peak 2760 weight 1.00000E+00 volume 3.42374E+06 ppm1 1.456 ppm2 4.451 !1
ASSI {1031} (( resid 171 and name HG1 )) (( resid 169 and name HA )) 2.983 1.283 4.793 peak 4235 weight 1.00000E+00 volume 3.47693E+05 ppm1 2.336 ppm2 4.490 !3
ASSI {1032} ( resid 169 and name HB# ) (( resid 169 and name HA )) 2.736 0.9365 0.9365 peak 6965 weight 1.00000E+00 volume 2.57879E+06 ppm1 4.487 ppm2 1.463
ASSI {1033} ( resid 170 and name HG2#) (( resid 174 and name HA )) 3.875 2.175 5.965 peak 2627 weight 1.00000E+00 volume 1.91274E+05 ppm1 0.477 ppm2 5.246 !2
ASSI {1034} (( resid 171 and name HB1 )) (( resid 170 and name HA )) 3.126 1.426 2.366 peak 3949 weight 1.00000E+00 volume 2.71383E+05 ppm1 2.532 ppm2 4.455 !1
ASSI {1035} (( resid 170 and name HB )) (( resid 170 and name HA )) 3.228 1.428 1.428 peak 8175 weight 1.00000E+00 volume 1.88525E+05 ppm1 4.473 ppm2 1.601
ASSI {1036} ( resid 170 and name HG2#) (( resid 170 and name HA )) 3.429 1.629 1.629 peak 8177 weight 1.00000E+00 volume 3.98435E+05 ppm1 4.472 ppm2 0.489
ASSI {1037} (( resid 170 and name HA )) (( resid 171 and name HE21)) 4.088 2.288 2.288 peak 8182 weight 1.00000E+00 volume 7.42170E+04 ppm1 4.461 ppm2 7.697
ASSI {1038} (( resid 172 and name HN )) (( resid 170 and name HA )) 3.409 1.709 2.699 peak 8184 weight 1.00000E+00 volume 1.42762E+05 ppm1 4.463 ppm2 8.357 !1
ASSI {1039} (( resid 171 and name HN )) (( resid 170 and name HA )) 2.928 1.128 1.128 peak 8185 weight 1.00000E+00 volume 3.99334E+05 ppm1 4.468 ppm2 8.535
ASSI {1040} (( resid 171 and name HA )) (( resid 171 and name HB2 )) 3.257 1.457 1.457 peak 3951 weight 1.00000E+00 volume 1.64464E+05 ppm1 1.485 ppm2 4.775
ASSI {1041} (( resid 171 and name HB1 )) (( resid 171 and name HN )) 3.194 1.394 1.394 peak 3955 weight 1.00000E+00 volume 1.98699E+05 ppm1 2.530 ppm2 8.547
ASSI {1042} (( resid 171 and name HG1 )) (( resid 171 and name HA )) 2.707 0.9065 0.9065 peak 4239 weight 1.00000E+00 volume 9.19624E+05 ppm1 2.336 ppm2 4.767
ASSI {1043} (( resid 171 and name HG1 )) (( resid 172 and name HN )) 3.181 1.381 1.381 peak 4247 weight 1.00000E+00 volume 2.45698E+05 ppm1 2.333 ppm2 8.372
ASSI {1044} (( resid 171 and name HG1 )) (( resid 171 and name HN )) 3.265 1.465 1.465 peak 4248 weight 1.00000E+00 volume 2.14536E+05 ppm1 2.332 ppm2 8.537
ASSI {1045} (( resid 171 and name HG2 )) (( resid 171 and name HA )) 2.996 1.196 1.196 peak 9863 weight 1.00000E+00 volume 3.94142E+05 ppm1 2.540 ppm2 4.759
ASSI {1046} ( resid 172 and name HB# ) (( resid 174 and name HA )) 3.213 1.513 3.403 peak 6636 weight 1.00000E+00 volume 2.12930E+05 ppm1 4.215 ppm2 5.240 !2
ASSI {1047} (( resid 173 and name HB2 )) (( resid 174 and name HN )) 3.476 1.676 1.676 peak 4536 weight 1.00000E+00 volume 1.26051E+05 ppm1 3.533 ppm2 9.553
ASSI {1048} (( resid 173 and name HB1 )) (( resid 173 and name HA )) 3.051 1.252 1.252 peak 8635 weight 1.00000E+00 volume 3.03980E+05 ppm1 6.382 ppm2 3.769
ASSI {1049} (( resid 173 and name HB2 )) (( resid 173 and name HA )) 2.955 1.155 1.155 peak 8636 weight 1.00000E+00 volume 3.86379E+05 ppm1 6.363 ppm2 3.518
ASSI {1050} (( resid 173 and name HA )) (( resid 174 and name HG1 )) 3.235 1.435 1.435 peak 11022 weight 1.00000E+00 volume 1.85781E+05 ppm1 1.548 ppm2 6.391
ASSI {1051} (( resid 174 and name HB1 )) (( resid 175 and name HN )) 3.423 1.623 1.623 peak 2200 weight 1.00000E+00 volume 9.59816E+04 ppm1 1.738 ppm2 8.467
ASSI {1052} (( resid 175 and name HD2 )) (( resid 175 and name HA )) 3.49 1.79 2.22 peak 2832 weight 1.00000E+00 volume 1.39145E+05 ppm1 2.795 ppm2 3.582 !1
ASSI {1053} (( resid 175 and name HG1 )) (( resid 176 and name HN )) 3.8 2.0 2.0 peak 5785 weight 1.00000E+00 volume 1.25229E+05 ppm1 -0.620 ppm2 7.862
ASSI {1054} (( resid 175 and name HN )) (( resid 175 and name HG1 )) 3.591 1.791 1.791 peak 5786 weight 1.00000E+00 volume 9.56244E+04 ppm1 -0.642 ppm2 8.478
ASSI {1055} (( resid 175 and name HA )) (( resid 176 and name HA )) 3.312 1.512 1.512 peak 6163 weight 1.00000E+00 volume 1.61610E+05 ppm1 4.041 ppm2 3.557
ASSI {1056} ( resid 177 and name HG# ) (( resid 175 and name HA )) 3.72 1.92 1.92 peak 6175 weight 1.00000E+00 volume 2.49688E+05 ppm1 3.569 ppm2 0.557
ASSI {1057} (( resid 175 and name HB1 )) (( resid 175 and name HA )) 3.231 1.431 1.431 peak 6176 weight 1.00000E+00 volume 2.15919E+05 ppm1 3.573 ppm2 0.181
ASSI {1058} ( resid 94 and name HE# ) (( resid 175 and name HA )) 3.602 1.802 1.802 peak 6180 weight 1.00000E+00 volume 1.43780E+05 ppm1 3.577 ppm2 6.844
ASSI {1059} (( resid 175 and name HN )) ( resid 177 and name HG# ) 3.332 1.632 2.422 peak 6579 weight 1.00000E+00 volume 5.98709E+05 ppm1 0.562 ppm2 8.464 !1
ASSI {1060} (( resid 175 and name HD1 )) (( resid 175 and name HA )) 3.853 2.053 2.053 peak 7530 weight 1.00000E+00 volume 8.17368E+04 ppm1 1.655 ppm2 3.562
ASSI {1061} (( resid 176 and name HB )) (( resid 175 and name HA )) 3.303 1.603 1.943 peak 8457 weight 1.00000E+00 volume 1.63986E+05 ppm1 1.639 ppm2 3.555 !1
ASSI {1062} (( resid 175 and name HB2 )) (( resid 175 and name HA )) 3.365 1.566 1.566 peak 8689 weight 1.00000E+00 volume 1.43961E+05 ppm1 0.810 ppm2 3.573
ASSI {1063} ( resid 177 and name HG# ) (( resid 176 and name HA )) 3.157 1.357 1.357 peak 2210 weight 1.00000E+00 volume 9.55790E+05 ppm1 0.586 ppm2 4.059
ASSI {1064} (( resid 176 and name HG11)) (( resid 176 and name HA )) 2.973 1.173 1.173 peak 3168 weight 1.00000E+00 volume 4.16938E+05 ppm1 0.901 ppm2 4.061
ASSI {1065} (( resid 88 and name HA )) ( resid 176 and name HD1#) 3.827 2.027 2.027 peak 5507 weight 1.00000E+00 volume 1.67259E+05 ppm1 0.664 ppm2 4.560
ASSI {1066} ( resid 176 and name HD1#) (( resid 61 and name HN )) 3.873 2.173 3.043 peak 5516 weight 1.00000E+00 volume 1.69754E+05 ppm1 0.659 ppm2 8.210 !1
ASSI {1067} (( resid 176 and name HB )) (( resid 176 and name HA )) 2.968 1.168 1.168 peak 6165 weight 1.00000E+00 volume 3.80628E+05 ppm1 4.058 ppm2 1.625
ASSI {1068} (( resid 178 and name HN )) (( resid 176 and name HA )) 3.03 1.33 2.981 peak 6170 weight 1.00000E+00 volume 3.30687E+05 ppm1 4.050 ppm2 7.898 !2
ASSI {1069} (( resid 177 and name HB )) (( resid 176 and name HA )) 3.07 1.37 2.57 peak 7073 weight 1.00000E+00 volume 3.40677E+05 ppm1 1.986 ppm2 4.036 !1
ASSI {1070} (( resid 177 and name HA )) ( resid 176 and name HG2#) 3.582 1.782 1.782 peak 8253 weight 1.00000E+00 volume 3.07568E+05 ppm1 0.770 ppm2 4.190
ASSI {1071} (( resid 88 and name HA )) ( resid 176 and name HG2#) 3.907 2.107 2.107 peak 8254 weight 1.00000E+00 volume 1.77886E+05 ppm1 0.771 ppm2 4.566
ASSI {1072} (( resid 62 and name HA )) ( resid 176 and name HG2#) 4.202 2.402 2.402 peak 8256 weight 1.00000E+00 volume 1.15350E+05 ppm1 0.773 ppm2 5.042
ASSI {1073} (( resid 178 and name HN )) ( resid 176 and name HG2#) 3.424 1.624 1.624 peak 8259 weight 1.00000E+00 volume 5.66578E+05 ppm1 0.772 ppm2 7.885
ASSI {1074} ( resid 176 and name HG2#) (( resid 177 and name HN )) 3.381 1.581 1.581 peak 8260 weight 1.00000E+00 volume 5.67470E+05 ppm1 0.769 ppm2 8.068
ASSI {1075} ( resid 177 and name HG# ) (( resid 177 and name HA )) 2.833 1.033 1.033 peak 5307 weight 1.00000E+00 volume 2.00101E+06 ppm1 4.194 ppm2 0.584
ASSI {1076} (( resid 177 and name HA )) (( resid 63 and name HB1 )) 2.948 1.248 4.818 peak 6356 weight 1.00000E+00 volume 4.10864E+05 ppm1 2.476 ppm2 4.186 !1
ASSI {1077} ( resid 88 and name HD2#) (( resid 177 and name HA )) 3.315 1.615 2.555 peak 6569 weight 1.00000E+00 volume 4.44847E+05 ppm1 0.804 ppm2 4.187 !2
ASSI {1078} (( resid 177 and name HA )) (( resid 177 and name HB )) 2.59 0.79 0.79 peak 7074 weight 1.00000E+00 volume 1.45188E+06 ppm1 1.995 ppm2 4.186
ASSI {1079} (( resid 178 and name HN )) (( resid 177 and name HB )) 2.841 1.141 1.751 peak 7075 weight 1.00000E+00 volume 6.37904E+05 ppm1 1.992 ppm2 7.906 !1
ASSI {1080} (( resid 177 and name HB )) (( resid 177 and name HN )) 3.061 1.261 1.261 peak 7076 weight 1.00000E+00 volume 3.20153E+05 ppm1 1.990 ppm2 8.071
ASSI {1081} ( resid 88 and name HD1#) (( resid 178 and name HN )) 3.3 1.6 2.06 peak 2604 weight 1.00000E+00 volume 6.17402E+05 ppm1 0.731 ppm2 7.889 !1
ASSI {1082} (( resid 178 and name HA )) (( resid 178 and name HG2 )) 2.522 0.822 1.942 peak 5058 weight 1.00000E+00 volume 1.94088E+06 ppm1 4.100 ppm2 2.180 !2
ASSI {1083} (( resid 178 and name HA )) (( resid 178 and name HG1 )) 2.704 1.004 1.764 peak 5338 weight 1.00000E+00 volume 8.87063E+05 ppm1 2.206 ppm2 4.102 !1
ASSI {1084} (( resid 178 and name HN )) (( resid 178 and name HG2 )) 3.277 1.577 2.007 peak 5340 weight 1.00000E+00 volume 1.94196E+05 ppm1 2.177 ppm2 7.899 !1
ASSI {1085} (( resid 178 and name HN )) (( resid 178 and name HG1 )) 3.11 1.41 1.76 peak 5341 weight 1.00000E+00 volume 2.27534E+05 ppm1 2.213 ppm2 7.900 !1
ASSI {1086} ( resid 88 and name HD2#) (( resid 178 and name HN )) 3.516 1.716 1.716 peak 6573 weight 1.00000E+00 volume 3.57199E+05 ppm1 0.796 ppm2 7.902
!ASSI {1087} ( resid 88 and name HD1#) (( resid 6 and name HA )) 3.101 1.401 5.161 peak 2598 weight 1.00000E+00 volume 1.03320E+06 ppm1 0.733 ppm2 4.802 !5
!ASSI {1088} (( resid 110 and name HA )) (( resid 130 and name HA )) 3.458 1.758 5.639 peak 7659 weight 1.00000E+00 volume 1.14156E+05 ppm1 5.818 ppm2 5.467 !3
!ASSI {1089} (( resid 141 and name HA )) (( resid 127 and name HG11)) 3.388 1.688 5.058 peak 2739 weight 1.00000E+00 volume 1.66294E+05 ppm1 4.421 ppm2 0.858 !3
!ASSI {1090} (( resid 133 and name HG )) (( resid 156 and name HA )) 3.081 1.381 5.221 peak 5358 weight 1.00000E+00 volume 2.82303E+05 ppm1 1.523 ppm2 3.968 !4
!ASSI {1091} (( resid 137 and name HA )) ( resid 46 and name HG2#) 3.731 2.031 4.361 peak 4950 weight 1.00000E+00 volume 1.91302E+05 ppm1 0.904 ppm2 5.328 !3
!ASSI {1092} (( resid 141 and name HA )) (( resid 148 and name HD1 )) 3.085 1.385 5.814 peak 2728 weight 1.00000E+00 volume 3.08338E+05 ppm1 4.406 ppm2 3.182 !4
!ASSI {1093} ( resid 142 and name HD2#) (( resid 148 and name HA )) 3.751 2.051 4.761 peak 5086 weight 1.00000E+00 volume 1.73874E+05 ppm1 0.895 ppm2 4.107 !3
!ASSI {1094} (( resid 20 and name HB2 )) (( resid 12 and name HA )) 3.153 1.453 4.963 peak 4202 weight 1.00000E+00 volume 2.36713E+05 ppm1 1.720 ppm2 4.866 !3
!ASSI {1095} (( resid 91 and name HA1 )) (( resid 89 and name HA )) 3.163 1.463 4.993 peak 2906 weight 1.00000E+00 volume 2.70825E+05 ppm1 3.886 ppm2 4.520 !4
!ASSI {1096} (( resid 105 and name HB2 )) (( resid 100 and name HA )) 2.982 1.282 5.792 peak 4439 weight 1.00000E+00 volume 3.71622E+05 ppm1 3.787 ppm2 4.345 !3
!ASSI {1097} (( resid 127 and name HA )) (( resid 101 and name HG2 )) 3.12 1.42 5.4 peak 3068 weight 1.00000E+00 volume 2.14940E+05 ppm1 4.417 ppm2 1.282 !3
!ASSI {1098} (( resid 168 and name HB1 )) (( resid 101 and name HA )) 2.898 1.198 5.158 peak 6966 weight 1.00000E+00 volume 5.45284E+05 ppm1 4.497 ppm2 1.643 !4
!ASSI {1099} (( resid 173 and name HB1 )) (( resid 115 and name HA )) 2.619 0.919 5.879 peak 8059 weight 1.00000E+00 volume 1.21991E+06 ppm1 4.936 ppm2 3.755 !3
!ASSI {1100} (( resid 89 and name HB2 )) (( resid 136 and name HA )) 3.331 1.631 6.271 peak 3823 weight 1.00000E+00 volume 1.84040E+05 ppm1 2.262 ppm2 4.716 !3
!ASSI {1101} (( resid 60 and name HA )) (( resid 148 and name HB1 )) 3.018 1.318 5.018 peak 6742 weight 1.00000E+00 volume 4.07755E+05 ppm1 4.694 ppm2 1.668 !3
!ASSI {1102} ( resid 176 and name HD1#) (( resid 47 and name HA )) 3.502 1.802 4.912 peak 5508 weight 1.00000E+00 volume 3.31094E+05 ppm1 0.661 ppm2 4.832 !4
!ASSI {1103} (( resid 14 and name HG1 )) (( resid 38 and name HA )) 3.462 1.762 5.022 peak 5711 weight 1.00000E+00 volume 1.67158E+05 ppm1 1.438 ppm2 5.314 !3
!ASSI {1104} (( resid 133 and name HG )) (( resid 154 and name HN )) 3.284 1.584 4.914 peak 5368 weight 1.00000E+00 volume 1.18159E+05 ppm1 1.519 ppm2 8.272 !3
!ASSI {1105} (( resid 52 and name HB1 )) (( resid 80 and name HA )) 3.021 1.321 5.25 peak 5682 weight 1.00000E+00 volume 3.04329E+05 ppm1 5.034 ppm2 1.792 !4
!ASSI {1106} ( resid 131 and name HD# ) (( resid 103 and name HA )) 3.211 1.511 5.251 peak 8582 weight 1.00000E+00 volume 2.55207E+05 ppm1 3.079 ppm2 1.700 !3
!ASSI {1107} (( resid 130 and name HB1 )) (( resid 108 and name HA )) 3.489 1.789 6.778 peak 3726 weight 1.00000E+00 volume 1.37650E+05 ppm1 3.054 ppm2 4.955 !3
!ASSI {1108} (( resid 33 and name HB2 )) (( resid 22 and name HN )) 3.184 1.484 5.734 peak 2269 weight 1.00000E+00 volume 2.27931E+05 ppm1 3.175 ppm2 6.872 !3
!ASSI {1109} (( resid 73 and name HA )) ( resid 61 and name HG2#) 3.66 1.96 4.571 peak 8421 weight 1.00000E+00 volume 1.89553E+05 ppm1 5.319 ppm2 0.711 !3
!ASSI {1110} (( resid 60 and name HB1 )) (( resid 73 and name HN )) 3.213 1.513 5.363 peak 2816 weight 1.00000E+00 volume 1.72060E+05 ppm1 3.264 ppm2 7.251 !3
!ASSI {1111} ( resid 9 and name HG2#) (( resid 66 and name HA )) 3.072 1.372 5.202 peak 3979 weight 1.00000E+00 volume 9.05434E+05 ppm1 0.702 ppm2 4.781 !3
!ASSI {1112} (( resid 70 and name HA )) (( resid 73 and name HZ2 )) 3.145 1.445 5.165 peak 11491 weight 1.00000E+00 volume 2.33644E+05 ppm1 1.204 ppm2 7.271 !3
!ASSI {1113} ( resid 96 and name HD1#) (( resid 129 and name HA )) 3.823 2.123 4.943 peak 8616 weight 1.00000E+00 volume 2.46855E+05 ppm1 -0.559 ppm2 4.620 !3
!ASSI {1114} (( resid 173 and name HA )) ( resid 150 and name HD# ) 3.481 1.781 4.581 peak 8629 weight 1.00000E+00 volume 2.31330E+05 ppm1 6.373 ppm2 7.155 !3
!ASSI {1115} (( resid 60 and name HB2 )) (( resid 73 and name HN )) 3.519 1.819 6.059 peak 2815 weight 1.00000E+00 volume 9.65398E+04 ppm1 2.353 ppm2 7.254 !3
!ASSI {1116} (( resid 28 and name HA )) (( resid 81 and name HA )) 3.022 1.322 6.242 peak 10562 weight 1.00000E+00 volume 4.16418E+05 ppm1 3.644 ppm2 3.859 !3
!ASSI {1117} ( resid 80 and name HD1#) (( resid 9 and name HA )) 3.639 1.939 4.46 peak 5893 weight 1.00000E+00 volume 2.50926E+05 ppm1 0.855 ppm2 4.416 !2
!ASSI {1118} (( resid 126 and name HA )) (( resid 171 and name HB2 )) 2.8 1.1 5.309 peak 7590 weight 1.00000E+00 volume 6.66053E+05 ppm1 4.922 ppm2 1.481 !3
!ASSI {1119} ( resid 86 and name HG2#) (( resid 176 and name HA )) 3.207 1.507 6.206 peak 6169 weight 1.00000E+00 volume 6.58569E+05 ppm1 4.053 ppm2 0.599 !3
!ASSI {1120} (( resid 106 and name HA1 )) (( resid 99 and name HN )) 3.228 1.528 4.968 peak 7363 weight 1.00000E+00 volume 1.85265E+05 ppm1 4.104 ppm2 8.095 !3
!ASSI {1121} ( resid 86 and name HG2#) (( resid 137 and name HA )) 3.873 2.173 5.233 peak 3982 weight 1.00000E+00 volume 1.71144E+05 ppm1 0.614 ppm2 5.342 !3
!ASSI {1122} ( resid 88 and name HD1#) (( resid 5 and name HN )) 3.724 2.024 4.664 peak 2605 weight 1.00000E+00 volume 1.88587E+05 ppm1 0.728 ppm2 8.257 !2
!ASSI {1123} (( resid 101 and name HA )) (( resid 126 and name HB1 )) 3.019 1.319 6.759 peak 8078 weight 1.00000E+00 volume 2.80110E+05 ppm1 4.495 ppm2 1.983 !3
!ASSI {1124} (( resid 115 and name HB1 )) (( resid 111 and name HN )) 3.222 1.522 6.342 peak 8793 weight 1.00000E+00 volume 2.07086E+05 ppm1 1.031 ppm2 8.922 !3
!ASSI {1125} (( resid 70 and name HA )) ( resid 11 and name HD# ) 3.46 1.76 4.659 peak 8740 weight 1.00000E+00 volume 1.81005E+05 ppm1 1.196 ppm2 6.590 !2
!ASSI {1126} (( resid 20 and name HB1 )) (( resid 22 and name HA )) 3.354 1.654 4.824 peak 10430 weight 1.00000E+00 volume 1.56508E+05 ppm1 2.219 ppm2 5.114 !2
!ASSI {1127} (( resid 23 and name HB1 )) (( resid 26 and name HA )) 3.518 1.818 6.108 peak 7238 weight 1.00000E+00 volume 8.16126E+04 ppm1 2.836 ppm2 4.844 !3
!ASSI {1128} (( resid 38 and name HB1 )) (( resid 36 and name HA )) 3.405 1.705 5.745 peak 2836 weight 1.00000E+00 volume 1.30532E+05 ppm1 2.338 ppm2 4.799 !2
!ASSI {1129} (( resid 71 and name HG2 )) (( resid 78 and name HA )) 2.986 1.286 6.466 peak 4591 weight 1.00000E+00 volume 3.61847E+05 ppm1 4.477 ppm2 2.426 !3
!ASSI {1130} (( resid 143 and name HB2 )) (( resid 119 and name HA )) 3.022 1.322 6.052 peak 7510 weight 1.00000E+00 volume 3.82048E+05 ppm1 4.271 ppm2 2.421 !3
!ASSI {1131} (( resid 143 and name HB2 )) (( resid 120 and name HA )) 3.206 1.506 6.306 peak 4972 weight 1.00000E+00 volume 2.01024E+05 ppm1 3.882 ppm2 2.433 !3
!ASSI {1132} (( resid 127 and name HG11)) (( resid 173 and name HA )) 3.401 1.701 6.211 peak 8640 weight 1.00000E+00 volume 1.40310E+05 ppm1 6.367 ppm2 0.845 !3
!ASSI {1133} (( resid 128 and name HB2 )) (( resid 98 and name HA )) 3.224 1.524 5.264 peak 2541 weight 1.00000E+00 volume 1.93226E+05 ppm1 3.151 ppm2 4.804 !2
!ASSI {1134} ( resid 131 and name HE# ) (( resid 129 and name HA )) 3.104 1.404 5.634 peak 4416 weight 1.00000E+00 volume 3.33875E+05 ppm1 3.056 ppm2 4.638 !3
!ASSI {1135} (( resid 178 and name HN )) (( resid 136 and name HB )) 3.376 1.676 5.606 peak 1986 weight 1.00000E+00 volume 1.47659E+05 ppm1 1.809 ppm2 7.887 !3
!ASSI {1136} (( resid 140 and name HB2 )) (( resid 174 and name HA )) 3.466 1.766 5.376 peak 5137 weight 1.00000E+00 volume 9.29552E+04 ppm1 3.591 ppm2 5.227 !2
!ASSI {1137} ( resid 152 and name HD1#) (( resid 159 and name HA )) 3.814 2.114 6.734 peak 6303 weight 1.00000E+00 volume 1.92257E+05 ppm1 -0.560 ppm2 5.296 !3
!ASSI {1138} (( resid 176 and name HG11)) (( resid 63 and name HA )) 3.471 1.771 5.091 peak 3170 weight 1.00000E+00 volume 1.39035E+05 ppm1 0.892 ppm2 5.002 !2
!ASSI {1139} (( resid 19 and name HA )) ( resid 11 and name HE# ) 3.58 1.88 6.46 peak 2494 weight 1.00000E+00 volume 2.29881E+05 ppm1 3.643 ppm2 6.500 !2
!ASSI {1140} ( resid 80 and name HD2#) (( resid 69 and name HA )) 3.679 1.979 6.649 peak 6232 weight 1.00000E+00 volume 1.92460E+05 ppm1 5.408 ppm2 1.207 !3
!ASSI {1141} (( resid 90 and name HB1 )) (( resid 134 and name HA )) 3.671 1.971 7.092 peak 8922 weight 1.00000E+00 volume 1.02927E+05 ppm1 4.625 ppm2 3.847 !2
!ASSI {1142} (( resid 140 and name HB1 )) (( resid 174 and name HA )) 3.396 1.696 6.636 peak 5136 weight 1.00000E+00 volume 1.49519E+05 ppm1 3.308 ppm2 5.241 !2
!ASSI {1143} (( resid 80 and name HA )) (( resid 75 and name HA1 )) 3.088 1.388 7.568 peak 5683 weight 1.00000E+00 volume 2.73972E+05 ppm1 5.045 ppm2 2.840 !2
!ASSI {1144} (( resid 131 and name HB2 )) (( resid 110 and name HA )) 3.123 1.423 7.953 peak 8800 weight 1.00000E+00 volume 2.06033E+05 ppm1 5.446 ppm2 1.724 !2
!ASSI {1145} (( resid 175 and name HD1 )) (( resid 134 and name HA )) 2.889 1.189 7.49 peak 8926 weight 1.00000E+00 volume 5.95441E+05 ppm1 4.630 ppm2 1.664 !1
ASSI {0} ( resid 3 and name HD# ) ( resid 3 and name HE# ) 2.244 0.444 0.444 peak 2104 weight 1.00000E+00 volume 7.22497E+06 ppm1 3.002 ppm2 1.695
ASSI {1} (( resid 3 and name HB1 )) ( resid 3 and name HE# ) 3.377 1.577 1.577 peak 3443 weight 1.00000E+00 volume 1.08402E+05 ppm1 1.808 ppm2 3.016
ASSI {2} ( resid 3 and name HG# ) (( resid 3 and name HB1 )) 2.591 0.791 0.791 peak 3445 weight 1.00000E+00 volume 1.29733E+06 ppm1 1.811 ppm2 1.469
ASSI {3} ( resid 3 and name HG# ) ( resid 3 and name HD# ) 2.42 0.62 0.62 peak 4708 weight 1.00000E+00 volume 1.74323E+06 ppm1 1.464 ppm2 1.691
ASSI {4} ( resid 3 and name HG# ) (( resid 3 and name HB2 )) 2.706 0.906 0.906 peak 4709 weight 1.00000E+00 volume 7.47826E+05 ppm1 1.466 ppm2 1.885
ASSI {5} (( resid 4 and name HB )) ( resid 4 and name HG2#) 2.624 0.8245 0.8245 peak 3205 weight 1.00000E+00 volume 4.74514E+06 ppm1 1.222 ppm2 4.318
ASSI {6} ( resid 5 and name HA# ) ( resid 6 and name HG2#) 3.751 1.951 1.951 peak 4959 weight 1.00000E+00 volume 1.95738E+05 ppm1 3.992 ppm2 1.040
ASSI {7} ( resid 84 and name HG# ) ( resid 6 and name HG2#) 3.121 1.421 4.131 peak 2291 weight 1.00000E+00 volume 7.80342E+05 ppm1 1.291 ppm2 1.030 !1
ASSI {8} (( resid 86 and name HB )) ( resid 6 and name HG2#) 3.753 2.053 2.504 peak 3013 weight 1.00000E+00 volume 1.65091E+05 ppm1 1.050 ppm2 1.552 !1
ASSI {9} ( resid 6 and name HG2#) (( resid 6 and name HB )) 2.88 1.08 1.08 peak 3018 weight 1.00000E+00 volume 2.10165E+06 ppm1 1.043 ppm2 4.069
ASSI {10} (( resid 86 and name HB )) (( resid 6 and name HB )) 3.259 1.559 4.589 peak 3379 weight 1.00000E+00 volume 1.65113E+05 ppm1 1.533 ppm2 4.096 !2
ASSI {11} ( resid 85 and name HB# ) ( resid 6 and name HG2#) 3.574 1.774 1.774 peak 6979 weight 1.00000E+00 volume 8.57816E+05 ppm1 0.140 ppm2 1.034
ASSI {12} (( resid 7 and name HB1 )) ( resid 7 and name HE# ) 2.768 1.068 1.589 peak 2099 weight 1.00000E+00 volume 6.99676E+05 ppm1 2.709 ppm2 1.670 !1
ASSI {13} ( resid 7 and name HE# ) ( resid 7 and name HD# ) 2.433 0.6325 0.6325 peak 2100 weight 1.00000E+00 volume 2.67007E+06 ppm1 2.712 ppm2 1.470
ASSI {14} (( resid 7 and name HB1 )) (( resid 7 and name HG1 )) 2.788 0.9875 0.9875 peak 6861 weight 1.00000E+00 volume 7.11446E+05 ppm1 1.679 ppm2 1.176
ASSI {15} (( resid 7 and name HB2 )) (( resid 7 and name HG1 )) 2.85 1.05 1.05 peak 6862 weight 1.00000E+00 volume 5.46524E+05 ppm1 1.579 ppm2 1.180
ASSI {16} (( resid 8 and name HG11)) (( resid 8 and name HG12)) 2.666 0.866 0.866 peak 2277 weight 1.00000E+00 volume 1.03961E+06 ppm1 -0.749 ppm2 -0.485
ASSI {17} ( resid 8 and name HG2#) ( resid 8 and name HD1#) 3.998 2.198 2.198 peak 8961 weight 1.00000E+00 volume 3.05795E+05 ppm1 -0.444 ppm2 -0.680
ASSI {18} (( resid 83 and name HB1 )) ( resid 8 and name HG2#) 4.087 2.287 2.287 peak 8976 weight 1.00000E+00 volume 1.21497E+05 ppm1 -0.440 ppm2 3.658
ASSI {19} ( resid 9 and name HG2#) (( resid 9 and name HB )) 3.088 1.288 1.288 peak 8266 weight 1.00000E+00 volume 8.10821E+05 ppm1 3.600 ppm2 0.710
ASSI {20} (( resid 10 and name HB2 )) ( resid 80 and name HD1#) 3.585 1.885 2.914 peak 3685 weight 1.00000E+00 volume 2.29401E+05 ppm1 2.542 ppm2 0.863 !1
ASSI {21} (( resid 10 and name HB1 )) ( resid 34 and name HD2#) 3.835 2.034 2.034 peak 3687 weight 1.00000E+00 volume 1.63327E+05 ppm1 3.117 ppm2 0.822
ASSI {22} (( resid 10 and name HB1 )) ( resid 34 and name HD1#) 3.873 2.074 2.074 peak 3688 weight 1.00000E+00 volume 1.43710E+05 ppm1 3.105 ppm2 0.654
ASSI {23} (( resid 10 and name HB2 )) ( resid 33 and name HD# ) 3.237 1.537 3.917 peak 3692 weight 1.00000E+00 volume 3.16601E+05 ppm1 2.544 ppm2 7.012 !3
ASSI {24} (( resid 10 and name HB2 )) ( resid 34 and name HD1#) 3.413 1.614 1.614 peak 4154 weight 1.00000E+00 volume 4.40959E+05 ppm1 0.647 ppm2 2.524
ASSI {25} (( resid 10 and name HB2 )) ( resid 34 and name HD2#) 3.333 1.533 1.533 peak 4155 weight 1.00000E+00 volume 6.08888E+05 ppm1 0.830 ppm2 2.525
ASSI {26} (( resid 16 and name HB2 )) ( resid 11 and name HD# ) 3.006 1.306 2.646 peak 2718 weight 1.00000E+00 volume 6.96345E+05 ppm1 2.078 ppm2 6.613 !2
ASSI {27} (( resid 11 and name HB2 )) (( resid 18 and name HB )) 3.592 1.792 1.792 peak 4084 weight 1.00000E+00 volume 1.07928E+05 ppm1 2.871 ppm2 3.437
ASSI {28} ( resid 11 and name HE# ) ( resid 9 and name HG2#) 3.711 1.911 1.911 peak 5442 weight 1.00000E+00 volume 3.99035E+05 ppm1 0.708 ppm2 6.509
ASSI {29} (( resid 69 and name HG2 )) ( resid 11 and name HD# ) 3.426 1.726 4.106 peak 5659 weight 1.00000E+00 volume 2.03840E+05 ppm1 2.078 ppm2 6.591 !2
ASSI {30} ( resid 11 and name HE# ) (( resid 11 and name HB1 )) 3.655 1.855 1.855 peak 6515 weight 1.00000E+00 volume 1.60332E+05 ppm1 3.062 ppm2 6.501
ASSI {31} ( resid 11 and name HE# ) (( resid 9 and name HB )) 3.658 1.858 1.858 peak 8274 weight 1.00000E+00 volume 1.98068E+05 ppm1 3.603 ppm2 6.501
ASSI {32} (( resid 41 and name HB1 )) ( resid 11 and name HD# ) 3.495 1.795 2.706 peak 8465 weight 1.00000E+00 volume 2.21125E+05 ppm1 1.630 ppm2 6.605 !1
ASSI {33} (( resid 11 and name HB2 )) ( resid 9 and name HG2#) 3.623 1.923 4.284 peak 10308 weight 1.00000E+00 volume 2.44079E+05 ppm1 0.706 ppm2 3.408 !1
ASSI {34} (( resid 12 and name HG1 )) (( resid 12 and name HG2 )) 2.489 0.689 0.689 peak 5986 weight 1.00000E+00 volume 1.89688E+06 ppm1 2.589 ppm2 2.458
ASSI {35} (( resid 12 and name HG2 )) (( resid 34 and name HG )) 3.106 1.406 2.316 peak 5992 weight 1.00000E+00 volume 2.28949E+05 ppm1 2.458 ppm2 1.632 !1
ASSI {36} ( resid 18 and name HG1#) (( resid 12 and name HG2 )) 3.384 1.584 1.584 peak 5995 weight 1.00000E+00 volume 4.61805E+05 ppm1 2.466 ppm2 0.922
ASSI {37} ( resid 18 and name HG1#) (( resid 12 and name HG1 )) 3.573 1.773 1.773 peak 5996 weight 1.00000E+00 volume 2.72541E+05 ppm1 2.589 ppm2 0.916
ASSI {38} (( resid 38 and name HB2 )) (( resid 12 and name HG2 )) 3.099 1.399 4.3 peak 6001 weight 1.00000E+00 volume 2.58877E+05 ppm1 2.463 ppm2 2.796 !1
ASSI {39} ( resid 18 and name HG1#) (( resid 12 and name HB2 )) 3.138 1.337 1.337 peak 6411 weight 1.00000E+00 volume 8.10718E+05 ppm1 2.201 ppm2 0.929
ASSI {40} (( resid 12 and name HB2 )) (( resid 19 and name HD2 )) 2.985 1.285 3.325 peak 6414 weight 1.00000E+00 volume 3.58135E+05 ppm1 2.193 ppm2 2.949 !2
ASSI {41} (( resid 12 and name HB2 )) (( resid 14 and name HG2 )) 2.643 0.943 6.133 peak 6422 weight 1.00000E+00 volume 1.10129E+06 ppm1 2.197 ppm2 1.751 !1
ASSI {42} (( resid 12 and name HG1 )) (( resid 34 and name HG )) 2.84 1.14 1.94 peak 8873 weight 1.00000E+00 volume 5.92276E+05 ppm1 1.641 ppm2 2.575 !1
ASSI {43} ( resid 18 and name HG1#) (( resid 12 and name HB1 )) 3.242 1.442 1.442 peak 10635 weight 1.00000E+00 volume 5.61823E+05 ppm1 2.324 ppm2 0.932
ASSI {44} (( resid 17 and name HG1 )) (( resid 13 and name HB1 )) 2.954 1.154 1.154 peak 4285 weight 1.00000E+00 volume 4.11846E+05 ppm1 2.578 ppm2 2.406
ASSI {45} (( resid 17 and name HG1 )) (( resid 13 and name HB2 )) 2.908 1.108 1.108 peak 4286 weight 1.00000E+00 volume 5.43649E+05 ppm1 2.843 ppm2 2.384
ASSI {46} (( resid 17 and name HG2 )) (( resid 13 and name HB1 )) 2.787 0.9865 0.9865 peak 4287 weight 1.00000E+00 volume 6.98312E+05 ppm1 2.583 ppm2 2.245
ASSI {47} (( resid 17 and name HG2 )) (( resid 13 and name HB2 )) 2.813 1.013 1.013 peak 4288 weight 1.00000E+00 volume 6.87125E+05 ppm1 2.848 ppm2 2.235
ASSI {48} (( resid 14 and name HB1 )) (( resid 13 and name HB2 )) 2.98 1.28 3.91 peak 4294 weight 1.00000E+00 volume 3.49342E+05 ppm1 2.838 ppm2 1.667 !3
ASSI {49} (( resid 14 and name HB1 )) (( resid 13 and name HB1 )) 3.575 1.875 2.206 peak 4295 weight 1.00000E+00 volume 7.46480E+04 ppm1 2.572 ppm2 1.660 !1
ASSI {50} ( resid 18 and name HG2#) (( resid 13 and name HB2 )) 3.346 1.546 1.546 peak 4297 weight 1.00000E+00 volume 4.23316E+05 ppm1 2.841 ppm2 0.951
ASSI {51} ( resid 18 and name HG2#) (( resid 13 and name HB1 )) 3.268 1.568 2.298 peak 4298 weight 1.00000E+00 volume 5.62665E+05 ppm1 2.581 ppm2 0.951 !1
ASSI {52} (( resid 13 and name HB1 )) (( resid 17 and name HE22)) 3.688 1.888 1.888 peak 4310 weight 1.00000E+00 volume 1.19024E+05 ppm1 2.579 ppm2 6.905
ASSI {53} (( resid 13 and name HB2 )) (( resid 14 and name HG1 )) 3.265 1.565 2.335 peak 9882 weight 1.00000E+00 volume 2.30463E+05 ppm1 2.847 ppm2 1.463 !1
ASSI {54} ( resid 14 and name HE# ) (( resid 69 and name HB2 )) 3.057 1.357 3.237 peak 3218 weight 1.00000E+00 volume 3.16468E+05 ppm1 1.762 ppm2 2.992 !3
ASSI {55} ( resid 14 and name HE# ) (( resid 69 and name HB1 )) 3.07 1.37 1.8 peak 3219 weight 1.00000E+00 volume 2.83864E+05 ppm1 2.190 ppm2 2.992 !1
ASSI {56} (( resid 14 and name HG1 )) (( resid 69 and name HB1 )) 3.208 1.508 3.168 peak 5701 weight 1.00000E+00 volume 2.33822E+05 ppm1 1.444 ppm2 2.171 !2
ASSI {57} (( resid 38 and name HB2 )) (( resid 14 and name HG1 )) 3.072 1.372 2.932 peak 5705 weight 1.00000E+00 volume 3.61180E+05 ppm1 1.445 ppm2 2.799 !2
ASSI {58} (( resid 14 and name HB1 )) (( resid 15 and name HB2 )) 2.921 1.221 3.301 peak 6246 weight 1.00000E+00 volume 4.33596E+05 ppm1 2.538 ppm2 1.666 !1
ASSI {59} (( resid 69 and name HB1 )) ( resid 14 and name HD# ) 2.762 0.962 0.962 peak 8118 weight 1.00000E+00 volume 6.60677E+05 ppm1 1.691 ppm2 2.175
ASSI {60} (( resid 38 and name HB1 )) ( resid 14 and name HD# ) 2.962 1.262 2.732 peak 8119 weight 1.00000E+00 volume 4.23455E+05 ppm1 1.693 ppm2 2.326 !2
ASSI {61} ( resid 14 and name HD# ) (( resid 15 and name HD22)) 3.151 1.35 1.35 peak 8133 weight 1.00000E+00 volume 2.39665E+05 ppm1 1.692 ppm2 6.803
ASSI {62} (( resid 14 and name HB1 )) (( resid 14 and name HG2 )) 2.574 0.7735 0.7735 peak 10404 weight 1.00000E+00 volume 1.30349E+06 ppm1 1.764 ppm2 1.667
ASSI {63} ( resid 14 and name HD# ) (( resid 71 and name HE21)) 3.495 1.795 2.365 peak 11266 weight 1.00000E+00 volume 1.10556E+05 ppm1 1.703 ppm2 7.133 !1
ASSI {64} (( resid 15 and name HB1 )) (( resid 15 and name HB2 )) 2.232 0.4325 0.4325 peak 6236 weight 1.00000E+00 volume 6.08422E+06 ppm1 2.822 ppm2 2.541
ASSI {65} (( resid 15 and name HB1 )) ( resid 16 and name HD# ) 3.808 2.008 2.008 peak 6255 weight 1.00000E+00 volume 1.52330E+05 ppm1 2.823 ppm2 6.653
ASSI {66} (( resid 15 and name HB1 )) (( resid 16 and name HZ )) 2.982 1.282 3.882 peak 6256 weight 1.00000E+00 volume 4.57789E+05 ppm1 2.822 ppm2 6.848 !2
ASSI {67} (( resid 15 and name HB2 )) (( resid 15 and name HD21)) 2.921 1.121 1.121 peak 6261 weight 1.00000E+00 volume 4.42489E+05 ppm1 2.534 ppm2 7.515
ASSI {68} (( resid 41 and name HG1 )) ( resid 16 and name HE# ) 3.332 1.532 1.532 peak 2325 weight 1.00000E+00 volume 2.82089E+05 ppm1 0.837 ppm2 7.277
ASSI {69} (( resid 16 and name HB1 )) (( resid 16 and name HB2 )) 2.584 0.784 0.784 peak 2702 weight 1.00000E+00 volume 1.35116E+06 ppm1 2.078 ppm2 3.001
ASSI {70} (( resid 16 and name HB2 )) (( resid 16 and name HZ )) 3.385 1.685 2.585 peak 2719 weight 1.00000E+00 volume 1.01846E+05 ppm1 2.083 ppm2 6.878 !1
ASSI {71} (( resid 20 and name HE )) (( resid 16 and name HB2 )) 2.974 1.174 1.174 peak 2723 weight 1.00000E+00 volume 3.63357E+05 ppm1 2.083 ppm2 7.223
ASSI {72} (( resid 16 and name HB1 )) (( resid 41 and name HE2 )) 3.266 1.566 3.106 peak 2875 weight 1.00000E+00 volume 2.39603E+05 ppm1 2.104 ppm2 2.980 !1
ASSI {73} (( resid 66 and name HG1 )) ( resid 16 and name HE# ) 3.642 1.842 1.842 peak 2986 weight 1.00000E+00 volume 1.69223E+05 ppm1 1.841 ppm2 7.283
ASSI {74} (( resid 66 and name HG2 )) ( resid 16 and name HE# ) 3.303 1.503 1.503 peak 2987 weight 1.00000E+00 volume 2.56669E+05 ppm1 2.240 ppm2 7.271
ASSI {75} (( resid 16 and name HB1 )) ( resid 40 and name HD1#) 3.771 2.071 5.531 peak 3911 weight 1.00000E+00 volume 1.53040E+05 ppm1 -0.557 ppm2 2.995 !2
ASSI {76} (( resid 68 and name HB1 )) (( resid 16 and name HZ )) 3.128 1.329 1.329 peak 4026 weight 1.00000E+00 volume 2.66705E+05 ppm1 2.071 ppm2 6.858
ASSI {77} (( resid 68 and name HB2 )) (( resid 16 and name HZ )) 3.167 1.367 1.367 peak 4027 weight 1.00000E+00 volume 2.34123E+05 ppm1 2.128 ppm2 6.863
ASSI {78} (( resid 17 and name HG2 )) ( resid 16 and name HD# ) 3.859 2.159 2.618 peak 4138 weight 1.00000E+00 volume 9.43491E+04 ppm1 2.245 ppm2 6.651 !1
ASSI {79} (( resid 20 and name HB2 )) (( resid 16 and name HB1 )) 3.269 1.569 4.47 peak 4190 weight 1.00000E+00 volume 2.33966E+05 ppm1 1.712 ppm2 3.006 !1
ASSI {80} (( resid 39 and name HB2 )) ( resid 16 and name HD# ) 3.489 1.789 2.918 peak 8311 weight 1.00000E+00 volume 2.27509E+05 ppm1 4.314 ppm2 6.651 !2
ASSI {81} (( resid 39 and name HB1 )) ( resid 16 and name HD# ) 3.636 1.936 2.977 peak 11331 weight 1.00000E+00 volume 1.92679E+05 ppm1 3.743 ppm2 6.656 !2
ASSI {82} (( resid 17 and name HG1 )) (( resid 18 and name HB )) 3.459 1.759 2.189 peak 4081 weight 1.00000E+00 volume 1.49348E+05 ppm1 2.870 ppm2 2.375 !1
ASSI {83} (( resid 17 and name HG1 )) ( resid 18 and name HG2#) 3.271 1.471 1.471 peak 5541 weight 1.00000E+00 volume 6.60600E+05 ppm1 0.957 ppm2 2.388
ASSI {84} ( resid 18 and name HG2#) (( resid 17 and name HB2 )) 3.66 1.86 1.86 peak 8330 weight 1.00000E+00 volume 1.71993E+05 ppm1 2.196 ppm2 0.955
ASSI {85} ( resid 18 and name HG2#) (( resid 17 and name HB1 )) 3.513 1.813 3.312 peak 8331 weight 1.00000E+00 volume 3.05939E+05 ppm1 1.855 ppm2 0.956 !2
ASSI {86} (( resid 17 and name HG1 )) (( resid 17 and name HB2 )) 2.837 1.037 1.037 peak 8332 weight 1.00000E+00 volume 5.23637E+05 ppm1 2.200 ppm2 2.390
ASSI {87} ( resid 18 and name HG2#) (( resid 18 and name HB )) 3.02 1.22 1.22 peak 4083 weight 1.00000E+00 volume 1.02206E+06 ppm1 2.873 ppm2 0.942
ASSI {88} ( resid 18 and name HG1#) (( resid 20 and name HD2 )) 3.432 1.732 4.152 peak 4894 weight 1.00000E+00 volume 4.15590E+05 ppm1 3.521 ppm2 0.923 !4
ASSI {89} ( resid 18 and name HG1#) (( resid 20 and name HG1 )) 3.464 1.764 3.964 peak 6746 weight 1.00000E+00 volume 3.12869E+05 ppm1 2.111 ppm2 0.920 !2
ASSI {90} ( resid 18 and name HG1#) (( resid 20 and name HG2 )) 3.687 1.987 2.847 peak 6747 weight 1.00000E+00 volume 1.78281E+05 ppm1 2.054 ppm2 0.929 !1
ASSI {91} (( resid 19 and name HG1 )) ( resid 19 and name HB# ) 2.983 1.183 1.183 peak 2336 weight 1.00000E+00 volume 3.82473E+05 ppm1 1.703 ppm2 0.789
ASSI {92} (( resid 33 and name HB1 )) ( resid 19 and name HB# ) 3.075 1.375 3.136 peak 2338 weight 1.00000E+00 volume 2.60950E+05 ppm1 1.691 ppm2 2.560 !1
ASSI {93} ( resid 30 and name HD# ) ( resid 19 and name HB# ) 3.512 1.812 5.272 peak 2346 weight 1.00000E+00 volume 2.53832E+05 ppm1 1.688 ppm2 6.865 !2
ASSI {94} ( resid 34 and name HD2#) (( resid 19 and name HG2 )) 3.051 1.351 2.531 peak 3335 weight 1.00000E+00 volume 1.01804E+06 ppm1 1.120 ppm2 0.822 !2
ASSI {95} (( resid 19 and name HG1 )) (( resid 19 and name HE )) 3.769 1.969 1.969 peak 3345 weight 1.00000E+00 volume 3.77426E+04 ppm1 0.770 ppm2 7.430
ASSI {96} (( resid 20 and name HB2 )) (( resid 19 and name HG1 )) 2.877 1.177 3.337 peak 4187 weight 1.00000E+00 volume 5.24710E+05 ppm1 1.710 ppm2 0.770 !2
ASSI {97} (( resid 19 and name HD1 )) (( resid 19 and name HG2 )) 2.768 0.9685 0.9685 peak 7367 weight 1.00000E+00 volume 8.03660E+05 ppm1 3.046 ppm2 1.130
ASSI {98} (( resid 19 and name HD2 )) (( resid 19 and name HG1 )) 2.7 0.9 0.9 peak 7370 weight 1.00000E+00 volume 1.02133E+06 ppm1 2.933 ppm2 0.752
ASSI {99} (( resid 19 and name HD1 )) ( resid 34 and name HD2#) 3.262 1.562 2.922 peak 7371 weight 1.00000E+00 volume 5.29160E+05 ppm1 3.045 ppm2 0.828 !2
ASSI {100} (( resid 19 and name HD2 )) ( resid 34 and name HD2#) 3.346 1.646 2.116 peak 7372 weight 1.00000E+00 volume 4.73933E+05 ppm1 2.932 ppm2 0.828 !1
ASSI {101} (( resid 19 and name HD2 )) (( resid 19 and name HE )) 3.262 1.462 1.462 peak 7377 weight 1.00000E+00 volume 1.76262E+05 ppm1 2.933 ppm2 7.426
ASSI {102} (( resid 19 and name HD1 )) (( resid 19 and name HE )) 3.19 1.39 1.39 peak 7378 weight 1.00000E+00 volume 2.20543E+05 ppm1 3.048 ppm2 7.438
ASSI {103} (( resid 19 and name HD2 )) ( resid 35 and name HB# ) 3.856 2.156 3.766 peak 8286 weight 1.00000E+00 volume 1.02982E+05 ppm1 3.946 ppm2 2.946 !2
ASSI {104} (( resid 20 and name HB1 )) ( resid 34 and name HD1#) 3.592 1.792 1.792 peak 4156 weight 1.00000E+00 volume 2.76415E+05 ppm1 0.645 ppm2 2.225
ASSI {105} (( resid 20 and name HB2 )) (( resid 20 and name HE )) 3.486 1.686 1.686 peak 4203 weight 1.00000E+00 volume 1.08712E+05 ppm1 1.720 ppm2 7.227
ASSI {106} (( resid 20 and name HB1 )) (( resid 20 and name HE )) 2.989 1.289 2.358 peak 4204 weight 1.00000E+00 volume 4.64519E+05 ppm1 2.226 ppm2 7.238 !2
ASSI {107} (( resid 20 and name HD2 )) (( resid 20 and name HB1 )) 2.915 1.115 1.115 peak 4542 weight 1.00000E+00 volume 4.51515E+05 ppm1 3.534 ppm2 2.201
ASSI {108} (( resid 20 and name HD1 )) (( resid 20 and name HB1 )) 2.933 1.133 1.133 peak 4543 weight 1.00000E+00 volume 4.27215E+05 ppm1 3.450 ppm2 2.196
ASSI {109} (( resid 20 and name HD1 )) (( resid 20 and name HD2 )) 2.409 0.6095 0.6095 peak 4886 weight 1.00000E+00 volume 2.70103E+06 ppm1 3.531 ppm2 3.453
ASSI {110} (( resid 20 and name HD2 )) (( resid 22 and name HB1 )) 2.967 1.267 4.057 peak 4890 weight 1.00000E+00 volume 4.14489E+05 ppm1 3.527 ppm2 2.243 !2
ASSI {111} (( resid 20 and name HD2 )) (( resid 20 and name HB2 )) 3.062 1.262 1.262 peak 4891 weight 1.00000E+00 volume 3.05180E+05 ppm1 3.528 ppm2 1.730
ASSI {112} (( resid 20 and name HD1 )) (( resid 20 and name HB2 )) 3.085 1.284 1.284 peak 4892 weight 1.00000E+00 volume 3.15692E+05 ppm1 3.459 ppm2 1.727
ASSI {113} (( resid 20 and name HD2 )) (( resid 20 and name HE )) 3.264 1.465 1.465 peak 4897 weight 1.00000E+00 volume 1.62124E+05 ppm1 3.529 ppm2 7.230
ASSI {114} (( resid 20 and name HG1 )) (( resid 22 and name HB1 )) 2.797 1.097 3.467 peak 6748 weight 1.00000E+00 volume 6.11797E+05 ppm1 2.097 ppm2 2.263 !2
ASSI {115} (( resid 20 and name HD2 )) (( resid 20 and name HG1 )) 2.984 1.184 1.184 peak 6750 weight 1.00000E+00 volume 3.56723E+05 ppm1 2.110 ppm2 3.516
ASSI {116} (( resid 20 and name HD1 )) (( resid 20 and name HG1 )) 2.978 1.178 1.178 peak 6751 weight 1.00000E+00 volume 3.00112E+05 ppm1 2.110 ppm2 3.460
ASSI {117} (( resid 20 and name HB1 )) (( resid 34 and name HG )) 2.838 1.138 4.398 peak 8871 weight 1.00000E+00 volume 6.11970E+05 ppm1 1.646 ppm2 2.219 !3
ASSI {118} ( resid 34 and name HD1#) ( resid 21 and name HD# ) 4.367 2.567 2.567 peak 4173 weight 1.00000E+00 volume 1.55184E+05 ppm1 0.651 ppm2 6.334
ASSI {119} (( resid 21 and name HB2 )) ( resid 21 and name HD# ) 3.526 1.726 1.726 peak 5922 weight 1.00000E+00 volume 1.92996E+05 ppm1 2.862 ppm2 6.337
ASSI {120} (( resid 21 and name HB1 )) ( resid 33 and name HD# ) 3.92 2.22 2.71 peak 5923 weight 1.00000E+00 volume 7.46118E+04 ppm1 2.072 ppm2 6.989 !1
ASSI {121} (( resid 21 and name HB2 )) ( resid 33 and name HD# ) 3.673 1.973 2.643 peak 5925 weight 1.00000E+00 volume 1.60945E+05 ppm1 2.873 ppm2 7.009 !1
ASSI {122} ( resid 34 and name HD2#) ( resid 21 and name HD# ) 4.392 2.592 2.592 peak 9843 weight 1.00000E+00 volume 1.22025E+05 ppm1 0.834 ppm2 6.350
ASSI {123} (( resid 22 and name HB1 )) (( resid 22 and name HB2 )) 2.635 0.8345 0.8345 peak 2885 weight 1.00000E+00 volume 1.13740E+06 ppm1 2.254 ppm2 2.358
ASSI {124} (( resid 7 and name HG1 )) (( resid 22 and name HB1 )) 3.458 1.758 3.298 peak 2888 weight 1.00000E+00 volume 1.08169E+05 ppm1 2.255 ppm2 1.182 !2
ASSI {125} (( resid 7 and name HG2 )) (( resid 22 and name HB2 )) 3.521 1.721 1.721 peak 2889 weight 1.00000E+00 volume 1.23780E+05 ppm1 2.371 ppm2 1.200
ASSI {126} ( resid 9 and name HG2#) (( resid 22 and name HB1 )) 3.678 1.878 1.878 peak 2891 weight 1.00000E+00 volume 2.09368E+05 ppm1 2.261 ppm2 0.711
ASSI {127} ( resid 9 and name HG2#) (( resid 22 and name HB2 )) 3.587 1.787 1.787 peak 2892 weight 1.00000E+00 volume 2.01072E+05 ppm1 2.363 ppm2 0.702
ASSI {128} ( resid 7 and name HE# ) (( resid 22 and name HB2 )) 3.509 1.709 1.709 peak 2894 weight 1.00000E+00 volume 1.14000E+05 ppm1 2.360 ppm2 2.712
ASSI {129} (( resid 22 and name HB2 )) (( resid 9 and name HB )) 4.096 2.296 2.296 peak 8261 weight 1.00000E+00 volume 1.12866E+05 ppm1 3.594 ppm2 2.355
ASSI {130} (( resid 22 and name HB1 )) ( resid 7 and name HD# ) 3.585 1.785 1.785 peak 9386 weight 1.00000E+00 volume 8.62673E+04 ppm1 2.241 ppm2 1.455
ASSI {131} (( resid 23 and name HB1 )) (( resid 23 and name HB2 )) 2.582 0.782 0.782 peak 7230 weight 1.00000E+00 volume 1.47635E+06 ppm1 3.105 ppm2 2.848
ASSI {132} ( resid 8 and name HG2#) (( resid 23 and name HB2 )) 3.747 2.047 3.756 peak 7232 weight 1.00000E+00 volume 1.99347E+05 ppm1 3.098 ppm2 -0.435 !3
ASSI {133} (( resid 47 and name HZ2 )) (( resid 24 and name HB1 )) 2.765 0.965 0.965 peak 4460 weight 1.00000E+00 volume 8.59305E+05 ppm1 2.617 ppm2 7.001
ASSI {134} (( resid 7 and name HG1 )) (( resid 24 and name HB2 )) 3.824 2.024 2.024 peak 9700 weight 1.00000E+00 volume 1.11419E+05 ppm1 3.349 ppm2 1.169
ASSI {135} ( resid 84 and name HG# ) ( resid 26 and name HB# ) 3.499 1.699 1.699 peak 7547 weight 1.00000E+00 volume 1.15605E+05 ppm1 2.907 ppm2 1.302
ASSI {136} (( resid 31 and name HB1 )) ( resid 27 and name HB# ) 3.45 1.75 3.92 peak 6647 weight 1.00000E+00 volume 1.50809E+05 ppm1 3.656 ppm2 3.465 !1
ASSI {137} ( resid 28 and name HB# ) (( resid 84 and name HB1 )) 3.388 1.688 6.498 peak 7432 weight 1.00000E+00 volume 4.22545E+05 ppm1 1.369 ppm2 1.656 !2
ASSI {138} (( resid 29 and name HB1 )) (( resid 29 and name HB2 )) 2.693 0.8935 0.8935 peak 6587 weight 1.00000E+00 volume 8.69029E+05 ppm1 2.695 ppm2 2.973
ASSI {139} ( resid 34 and name HD1#) (( resid 30 and name HZ )) 3.494 1.694 1.694 peak 4177 weight 1.00000E+00 volume 3.87619E+05 ppm1 0.645 ppm2 6.553
ASSI {140} ( resid 30 and name HD# ) ( resid 34 and name HD2#) 4.213 2.413 2.413 peak 4181 weight 1.00000E+00 volume 1.88829E+05 ppm1 0.829 ppm2 6.833
ASSI {141} ( resid 49 and name HG1#) ( resid 30 and name HD# ) 3.759 1.959 1.959 peak 6483 weight 1.00000E+00 volume 4.53359E+05 ppm1 0.797 ppm2 6.831
ASSI {142} (( resid 34 and name HG )) ( resid 30 and name HE# ) 3.747 1.946 1.946 peak 8878 weight 1.00000E+00 volume 1.23074E+05 ppm1 1.644 ppm2 6.109
ASSI {143} (( resid 78 and name HB1 )) (( resid 30 and name HZ )) 3.321 1.621 5.331 peak 9675 weight 1.00000E+00 volume 1.59772E+05 ppm1 2.483 ppm2 6.560 !2
ASSI {144} (( resid 31 and name HB1 )) (( resid 53 and name HD2 )) 2.759 1.059 4.639 peak 3616 weight 1.00000E+00 volume 7.72806E+05 ppm1 3.375 ppm2 3.626 !2
ASSI {145} ( resid 32 and name HG2#) (( resid 32 and name HB )) 2.696 0.896 0.896 peak 2226 weight 1.00000E+00 volume 3.74704E+06 ppm1 0.563 ppm2 3.699
ASSI {146} (( resid 33 and name HB2 )) ( resid 34 and name HD1#) 4.273 2.473 2.473 peak 2255 weight 1.00000E+00 volume 1.17213E+05 ppm1 3.168 ppm2 0.645
ASSI {147} (( resid 33 and name HB2 )) (( resid 34 and name HB2 )) 3.457 1.757 3.077 peak 2257 weight 1.00000E+00 volume 1.18418E+05 ppm1 3.163 ppm2 1.867 !2
ASSI {148} ( resid 34 and name HD1#) ( resid 33 and name HD# ) 4.038 2.238 2.238 peak 4180 weight 1.00000E+00 volume 2.32976E+05 ppm1 0.648 ppm2 7.004
ASSI {149} ( resid 34 and name HD1#) ( resid 8 and name HD1#) 4.276 2.576 3.026 peak 2354 weight 1.00000E+00 volume 2.36083E+05 ppm1 -0.666 ppm2 0.653 !1
ASSI {150} (( resid 37 and name HB1 )) ( resid 34 and name HD1#) 3.651 1.85 1.85 peak 4152 weight 1.00000E+00 volume 2.75518E+05 ppm1 0.644 ppm2 2.774
ASSI {151} (( resid 34 and name HB1 )) (( resid 34 and name HB2 )) 2.716 0.916 0.916 peak 6763 weight 1.00000E+00 volume 9.07867E+05 ppm1 1.876 ppm2 1.589
ASSI {152} (( resid 34 and name HB2 )) (( resid 34 and name HG )) 2.71 0.91 0.91 peak 6764 weight 1.00000E+00 volume 9.85347E+05 ppm1 1.878 ppm2 1.635
ASSI {153} (( resid 34 and name HB1 )) ( resid 34 and name HD2#) 3.572 1.772 1.772 peak 6766 weight 1.00000E+00 volume 2.53830E+05 ppm1 1.602 ppm2 0.824
ASSI {154} (( resid 34 and name HB1 )) ( resid 34 and name HD1#) 3.913 2.113 2.113 peak 6767 weight 1.00000E+00 volume 1.34163E+05 ppm1 1.598 ppm2 0.650
ASSI {155} (( resid 34 and name HB2 )) ( resid 34 and name HD1#) 3.747 1.946 1.946 peak 6768 weight 1.00000E+00 volume 2.35255E+05 ppm1 1.872 ppm2 0.634
ASSI {156} (( resid 34 and name HB2 )) ( resid 34 and name HD2#) 3.833 2.033 2.033 peak 6769 weight 1.00000E+00 volume 1.70457E+05 ppm1 1.875 ppm2 0.822
ASSI {157} ( resid 34 and name HD2#) (( resid 34 and name HG )) 2.897 1.097 1.097 peak 8869 weight 1.00000E+00 volume 1.63100E+06 ppm1 1.644 ppm2 0.829
ASSI {158} ( resid 34 and name HD1#) (( resid 34 and name HG )) 3.726 1.926 1.926 peak 8870 weight 1.00000E+00 volume 2.46864E+05 ppm1 1.642 ppm2 0.641
ASSI {159} (( resid 37 and name HB1 )) (( resid 80 and name HB1 )) 3.058 1.358 1.808 peak 4602 weight 1.00000E+00 volume 3.87253E+05 ppm1 2.767 ppm2 1.560 !1
ASSI {160} ( resid 80 and name HD2#) (( resid 37 and name HB1 )) 3.92 2.12 2.12 peak 4603 weight 1.00000E+00 volume 1.31744E+05 ppm1 2.764 ppm2 1.206
ASSI {161} ( resid 80 and name HD1#) (( resid 37 and name HB1 )) 3.452 1.652 1.652 peak 4605 weight 1.00000E+00 volume 3.39508E+05 ppm1 2.774 ppm2 0.864
ASSI {162} ( resid 80 and name HD2#) (( resid 37 and name HB2 )) 3.239 1.539 2.759 peak 5867 weight 1.00000E+00 volume 4.78135E+05 ppm1 1.190 ppm2 2.652 !1
ASSI {163} ( resid 80 and name HD1#) (( resid 37 and name HB2 )) 3.469 1.669 1.669 peak 5889 weight 1.00000E+00 volume 3.88749E+05 ppm1 0.859 ppm2 2.646
ASSI {164} (( resid 38 and name HB1 )) (( resid 38 and name HB2 )) 2.754 0.954 0.954 peak 2829 weight 1.00000E+00 volume 7.12975E+05 ppm1 2.339 ppm2 2.803
ASSI {165} (( resid 38 and name HB1 )) ( resid 40 and name HD1#) 3.799 2.099 4.199 peak 3906 weight 1.00000E+00 volume 2.12065E+05 ppm1 -0.567 ppm2 2.325 !1
ASSI {166} (( resid 39 and name HB1 )) (( resid 69 and name HB2 )) 3.478 1.778 3.078 peak 3226 weight 1.00000E+00 volume 1.51273E+05 ppm1 1.763 ppm2 3.762 !2
ASSI {167} (( resid 39 and name HB2 )) (( resid 69 and name HB2 )) 3.353 1.653 2.723 peak 3228 weight 1.00000E+00 volume 1.43313E+05 ppm1 1.763 ppm2 4.304 !1
ASSI {168} (( resid 67 and name HB1 )) (( resid 39 and name HB2 )) 3.627 1.826 1.826 peak 8295 weight 1.00000E+00 volume 9.05104E+04 ppm1 4.312 ppm2 3.232
ASSI {169} (( resid 40 and name HB )) (( resid 41 and name HB2 )) 2.938 1.238 3.508 peak 2044 weight 1.00000E+00 volume 3.96963E+05 ppm1 1.766 ppm2 1.186 !2
ASSI {170} (( resid 40 and name HB )) (( resid 66 and name HG2 )) 3.091 1.391 5.291 peak 2972 weight 1.00000E+00 volume 2.50157E+05 ppm1 2.237 ppm2 1.179 !2
ASSI {171} (( resid 40 and name HG12)) (( resid 40 and name HB )) 3.245 1.445 1.445 peak 3412 weight 1.00000E+00 volume 1.97714E+05 ppm1 1.169 ppm2 0.680
ASSI {172} (( resid 40 and name HB )) ( resid 42 and name HG1#) 3.715 2.015 2.705 peak 3413 weight 1.00000E+00 volume 1.77490E+05 ppm1 1.170 ppm2 0.736 !1
ASSI {173} ( resid 40 and name HG2#) (( resid 40 and name HB )) 3.276 1.476 1.476 peak 3414 weight 1.00000E+00 volume 4.47369E+05 ppm1 1.164 ppm2 0.263
ASSI {174} ( resid 40 and name HD1#) (( resid 40 and name HB )) 3.483 1.683 1.683 peak 3415 weight 1.00000E+00 volume 3.10303E+05 ppm1 1.168 ppm2 -0.581
ASSI {175} ( resid 62 and name HD2#) (( resid 40 and name HB )) 3.719 1.919 1.919 peak 3416 weight 1.00000E+00 volume 1.80405E+05 ppm1 1.170 ppm2 -0.264
ASSI {176} (( resid 40 and name HG11)) (( resid 40 and name HB )) 3.147 1.347 1.347 peak 3417 weight 1.00000E+00 volume 1.35886E+05 ppm1 1.165 ppm2 1.435
ASSI {177} (( resid 67 and name HB1 )) (( resid 40 and name HB )) 3.26 1.56 1.99 peak 3419 weight 1.00000E+00 volume 2.45897E+05 ppm1 1.176 ppm2 3.240 !1
ASSI {178} (( resid 67 and name HB2 )) (( resid 40 and name HB )) 3.151 1.35 1.35 peak 3420 weight 1.00000E+00 volume 2.23671E+05 ppm1 1.169 ppm2 3.786
ASSI {179} ( resid 62 and name HD2#) ( resid 40 and name HG2#) 3.355 1.555 1.555 peak 3563 weight 1.00000E+00 volume 1.38808E+06 ppm1 -0.265 ppm2 0.274
ASSI {180} ( resid 62 and name HD2#) (( resid 40 and name HG11)) 3.104 1.304 1.304 peak 3577 weight 1.00000E+00 volume 8.86716E+05 ppm1 -0.264 ppm2 1.422
ASSI {181} ( resid 40 and name HD1#) ( resid 8 and name HD1#) 3.57 1.77 1.77 peak 3888 weight 1.00000E+00 volume 7.63547E+05 ppm1 -0.561 ppm2 -0.668
ASSI {182} ( resid 40 and name HG2#) ( resid 40 and name HD1#) 3.446 1.646 1.646 peak 3894 weight 1.00000E+00 volume 1.05463E+06 ppm1 -0.559 ppm2 0.259
ASSI {183} ( resid 62 and name HD1#) ( resid 40 and name HD1#) 3.483 1.683 1.683 peak 3895 weight 1.00000E+00 volume 9.55458E+05 ppm1 -0.553 ppm2 0.339
ASSI {184} ( resid 40 and name HD1#) ( resid 42 and name HG1#) 3.502 1.802 2.482 peak 3898 weight 1.00000E+00 volume 9.09684E+05 ppm1 -0.555 ppm2 0.731 !1
ASSI {185} ( resid 80 and name HD1#) ( resid 40 and name HD1#) 3.312 1.513 1.513 peak 3899 weight 1.00000E+00 volume 1.42875E+06 ppm1 -0.556 ppm2 0.860
ASSI {186} (( resid 73 and name HZ2 )) ( resid 40 and name HD1#) 3.759 1.959 1.959 peak 3921 weight 1.00000E+00 volume 1.39468E+05 ppm1 -0.565 ppm2 7.292
ASSI {187} (( resid 40 and name HB )) ( resid 66 and name HB# ) 3.006 1.306 5.227 peak 4093 weight 1.00000E+00 volume 4.35113E+05 ppm1 1.955 ppm2 1.186 !2
ASSI {188} ( resid 80 and name HD2#) ( resid 40 and name HG2#) 4.415 2.615 2.615 peak 5857 weight 1.00000E+00 volume 9.81274E+04 ppm1 1.196 ppm2 0.263
ASSI {189} ( resid 80 and name HD2#) ( resid 40 and name HD1#) 4.467 2.667 2.667 peak 5861 weight 1.00000E+00 volume 1.69359E+05 ppm1 1.201 ppm2 -0.565
ASSI {190} (( resid 7 and name HG1 )) ( resid 40 and name HG2#) 3.697 1.997 4.097 peak 5981 weight 1.00000E+00 volume 2.53486E+05 ppm1 1.164 ppm2 0.275 !3
ASSI {191} ( resid 40 and name HD1#) ( resid 49 and name HG2#) 3.991 2.191 2.191 peak 6459 weight 1.00000E+00 volume 3.91081E+05 ppm1 1.051 ppm2 -0.567
ASSI {192} ( resid 40 and name HD1#) ( resid 49 and name HG1#) 4.303 2.502 2.502 peak 6460 weight 1.00000E+00 volume 1.83687E+05 ppm1 0.802 ppm2 -0.578
ASSI {193} (( resid 40 and name HG11)) (( resid 40 and name HG12)) 3.126 1.326 1.326 peak 7467 weight 1.00000E+00 volume 2.37294E+05 ppm1 1.439 ppm2 0.672
ASSI {194} ( resid 40 and name HD1#) (( resid 40 and name HG12)) 3.654 1.854 1.854 peak 7471 weight 1.00000E+00 volume 1.86204E+05 ppm1 0.671 ppm2 -0.566
ASSI {195} (( resid 40 and name HG11)) ( resid 67 and name HD# ) 3.789 1.989 1.989 peak 7480 weight 1.00000E+00 volume 1.04976E+05 ppm1 1.425 ppm2 7.037
ASSI {196} (( resid 73 and name HH2 )) (( resid 40 and name HG11)) 3.426 1.726 3.037 peak 7481 weight 1.00000E+00 volume 1.29332E+05 ppm1 1.438 ppm2 6.711 !1
ASSI {197} ( resid 62 and name HD1#) ( resid 40 and name HG2#) 3.072 1.272 1.272 peak 7728 weight 1.00000E+00 volume 2.77460E+06 ppm1 0.267 ppm2 0.335
ASSI {198} ( resid 40 and name HG2#) ( resid 42 and name HG1#) 3.331 1.531 1.531 peak 7734 weight 1.00000E+00 volume 1.42463E+06 ppm1 0.272 ppm2 0.736
ASSI {199} ( resid 40 and name HG2#) (( resid 40 and name HG11)) 3.294 1.494 1.494 peak 7737 weight 1.00000E+00 volume 5.17809E+05 ppm1 0.270 ppm2 1.430
ASSI {200} (( resid 7 and name HB1 )) ( resid 40 and name HG2#) 3.814 2.114 3.084 peak 7738 weight 1.00000E+00 volume 2.03613E+05 ppm1 0.270 ppm2 1.683 !1
ASSI {201} ( resid 40 and name HG2#) (( resid 73 and name HH2 )) 3.752 2.052 3.732 peak 7751 weight 1.00000E+00 volume 1.66880E+05 ppm1 0.270 ppm2 6.701 !1
ASSI {202} ( resid 8 and name HG2#) ( resid 40 and name HD1#) 3.187 1.487 2.617 peak 9738 weight 1.00000E+00 volume 2.03642E+06 ppm1 -0.555 ppm2 -0.454 !1
ASSI {203} ( resid 62 and name HD2#) ( resid 40 and name HD1#) 3.529 1.729 1.729 peak 9740 weight 1.00000E+00 volume 8.75403E+05 ppm1 -0.559 ppm2 -0.261
ASSI {204} (( resid 67 and name HB2 )) ( resid 40 and name HD1#) 3.93 2.13 2.13 peak 9752 weight 1.00000E+00 volume 9.97353E+04 ppm1 -0.556 ppm2 3.805
ASSI {205} ( resid 40 and name HD1#) (( resid 73 and name HH2 )) 3.44 1.64 1.64 peak 9756 weight 1.00000E+00 volume 3.36996E+05 ppm1 -0.563 ppm2 6.705
ASSI {206} (( resid 47 and name HD1 )) ( resid 40 and name HD1#) 3.395 1.695 4.185 peak 9757 weight 1.00000E+00 volume 3.90938E+05 ppm1 -0.557 ppm2 7.014 !2
ASSI {207} ( resid 40 and name HG2#) (( resid 40 and name HG12)) 3.787 1.987 1.987 peak 10988 weight 1.00000E+00 volume 1.65607E+05 ppm1 0.669 ppm2 0.263
ASSI {208} ( resid 40 and name HG2#) (( resid 8 and name HG12)) 3.53 1.731 1.731 peak 11077 weight 1.00000E+00 volume 3.70062E+05 ppm1 0.269 ppm2 -0.731
ASSI {209} (( resid 41 and name HD2 )) (( resid 41 and name HB2 )) 2.633 0.8335 0.8335 peak 2026 weight 1.00000E+00 volume 1.03251E+06 ppm1 1.767 ppm2 1.501
ASSI {210} (( resid 41 and name HB2 )) ( resid 7 and name HE# ) 3.394 1.694 3.594 peak 2030 weight 1.00000E+00 volume 1.56321E+05 ppm1 1.764 ppm2 2.721 !2
ASSI {211} (( resid 41 and name HB2 )) ( resid 42 and name HG1#) 3.466 1.766 3.866 peak 2047 weight 1.00000E+00 volume 3.20800E+05 ppm1 1.765 ppm2 0.735 !2
ASSI {212} ( resid 62 and name HD1#) (( resid 41 and name HG1 )) 3.141 1.441 6.491 peak 2299 weight 1.00000E+00 volume 7.75670E+05 ppm1 0.837 ppm2 0.348 !1
ASSI {213} (( resid 41 and name HG1 )) (( resid 41 and name HB2 )) 2.637 0.837 0.837 peak 2307 weight 1.00000E+00 volume 1.00792E+06 ppm1 0.838 ppm2 1.768
ASSI {214} (( resid 41 and name HE1 )) (( resid 41 and name HE2 )) 2.442 0.6415 0.6415 peak 2859 weight 1.00000E+00 volume 2.63361E+06 ppm1 2.107 ppm2 1.741
ASSI {215} (( resid 41 and name HD2 )) (( resid 41 and name HE2 )) 2.766 0.966 0.966 peak 2860 weight 1.00000E+00 volume 8.00067E+05 ppm1 2.108 ppm2 1.530
ASSI {216} (( resid 41 and name HD2 )) (( resid 41 and name HE1 )) 2.577 0.777 0.777 peak 2861 weight 1.00000E+00 volume 1.28693E+06 ppm1 1.727 ppm2 1.528
ASSI {217} (( resid 41 and name HD1 )) (( resid 41 and name HE2 )) 2.696 0.896 0.896 peak 2862 weight 1.00000E+00 volume 1.04172E+06 ppm1 2.107 ppm2 1.368
ASSI {218} (( resid 41 and name HD1 )) (( resid 41 and name HE1 )) 2.561 0.761 0.761 peak 2863 weight 1.00000E+00 volume 1.39187E+06 ppm1 1.725 ppm2 1.361
ASSI {219} (( resid 41 and name HG1 )) (( resid 41 and name HE2 )) 2.988 1.188 1.188 peak 2865 weight 1.00000E+00 volume 4.86730E+05 ppm1 2.114 ppm2 0.840
ASSI {220} (( resid 68 and name HG2 )) (( resid 41 and name HE2 )) 3.067 1.367 6.057 peak 2869 weight 1.00000E+00 volume 3.13638E+05 ppm1 2.108 ppm2 1.930 !2
ASSI {221} (( resid 41 and name HE1 )) ( resid 67 and name HD# ) 3.636 1.936 3.676 peak 2883 weight 1.00000E+00 volume 1.08407E+05 ppm1 1.728 ppm2 7.040 !2
ASSI {222} (( resid 41 and name HD1 )) (( resid 66 and name HG2 )) 2.97 1.27 3.149 peak 2967 weight 1.00000E+00 volume 3.82266E+05 ppm1 2.242 ppm2 1.367 !2
ASSI {223} (( resid 41 and name HD2 )) (( resid 66 and name HG1 )) 2.832 1.132 1.982 peak 2971 weight 1.00000E+00 volume 5.53551E+05 ppm1 1.841 ppm2 1.508 !1
ASSI {224} (( resid 41 and name HG1 )) (( resid 66 and name HG1 )) 3.056 1.256 1.256 peak 2973 weight 1.00000E+00 volume 3.38160E+05 ppm1 1.842 ppm2 0.836
ASSI {225} (( resid 41 and name HG1 )) (( resid 66 and name HG2 )) 2.803 1.002 1.002 peak 2974 weight 1.00000E+00 volume 6.69392E+05 ppm1 2.241 ppm2 0.850
ASSI {226} (( resid 41 and name HG1 )) ( resid 66 and name HB# ) 2.958 1.258 2.409 peak 4092 weight 1.00000E+00 volume 5.41379E+05 ppm1 1.959 ppm2 0.837 !1
ASSI {227} (( resid 41 and name HG2 )) ( resid 42 and name HG1#) 2.733 1.033 3.393 peak 6042 weight 1.00000E+00 volume 2.90003E+06 ppm1 0.738 ppm2 1.327 !1
ASSI {228} (( resid 7 and name HB1 )) (( resid 41 and name HD1 )) 2.451 0.751 4.681 peak 7013 weight 1.00000E+00 volume 1.97321E+06 ppm1 1.362 ppm2 1.682 !2
ASSI {229} (( resid 7 and name HB1 )) (( resid 41 and name HD2 )) 2.278 0.578 5.598 peak 7014 weight 1.00000E+00 volume 3.81152E+06 ppm1 1.507 ppm2 1.680 !3
ASSI {230} (( resid 41 and name HB2 )) (( resid 9 and name HB )) 3.189 1.489 2.229 peak 8262 weight 1.00000E+00 volume 2.06066E+05 ppm1 3.598 ppm2 1.761 !1
ASSI {231} (( resid 41 and name HD2 )) (( resid 9 and name HB )) 3.58 1.88 2.44 peak 8264 weight 1.00000E+00 volume 1.10349E+05 ppm1 3.595 ppm2 1.517 !1
ASSI {232} (( resid 41 and name HD1 )) (( resid 9 and name HB )) 3.471 1.771 3.631 peak 8265 weight 1.00000E+00 volume 1.13454E+05 ppm1 3.596 ppm2 1.380 !2
ASSI {233} (( resid 41 and name HG2 )) (( resid 41 and name HB2 )) 2.748 0.9485 0.9485 peak 9050 weight 1.00000E+00 volume 7.87219E+05 ppm1 1.775 ppm2 1.348
ASSI {234} (( resid 41 and name HD1 )) (( resid 66 and name HG1 )) 2.897 1.197 1.748 peak 9414 weight 1.00000E+00 volume 4.69045E+05 ppm1 1.844 ppm2 1.353 !1
ASSI {235} ( resid 42 and name HG1#) (( resid 8 and name HG11)) 3.559 1.759 1.759 peak 2280 weight 1.00000E+00 volume 2.38921E+05 ppm1 -0.471 ppm2 0.739
ASSI {236} (( resid 63 and name HD1 )) ( resid 42 and name HG1#) 2.753 1.053 3.703 peak 6018 weight 1.00000E+00 volume 3.12047E+06 ppm1 0.736 ppm2 4.161 !1
ASSI {237} ( resid 42 and name HG1#) (( resid 47 and name HE3 )) 3.793 2.093 2.823 peak 6031 weight 1.00000E+00 volume 2.38147E+05 ppm1 0.733 ppm2 7.201 !1
ASSI {238} ( resid 42 and name HG1#) (( resid 64 and name HB2 )) 3.133 1.333 1.333 peak 6038 weight 1.00000E+00 volume 8.51542E+05 ppm1 0.733 ppm2 2.146
ASSI {239} (( resid 62 and name HG )) ( resid 42 and name HG1#) 3.812 2.112 2.512 peak 6521 weight 1.00000E+00 volume 1.72344E+05 ppm1 1.056 ppm2 0.744 !1
ASSI {240} ( resid 8 and name HG2#) ( resid 42 and name HG1#) 4.072 2.272 2.272 peak 8968 weight 1.00000E+00 volume 3.70969E+05 ppm1 -0.436 ppm2 0.737
ASSI {241} (( resid 7 and name HB1 )) (( resid 43 and name HG1 )) 2.849 1.049 1.049 peak 2028 weight 1.00000E+00 volume 5.30730E+05 ppm1 1.676 ppm2 2.065
OR {241} (( resid 7 and name HB1 )) (( resid 43 and name HB1 ))
ASSI {242} (( resid 44 and name HA1 )) (( resid 43 and name HG1 )) 3.603 1.803 1.803 peak 5841 weight 1.00000E+00 volume 1.21560E+05 ppm1 4.361 ppm2 2.082
OR {242} (( resid 44 and name HA1 )) (( resid 43 and name HB1 ))
ASSI {243} (( resid 7 and name HG2 )) (( resid 43 and name HB1 )) 3.368 1.668 2.438 peak 7697 weight 1.00000E+00 volume 1.50443E+05 ppm1 2.088 ppm2 1.217 !1
ASSI {244} (( resid 44 and name HA1 )) (( resid 64 and name HB2 )) 3.418 1.718 2.078 peak 3859 weight 1.00000E+00 volume 1.65633E+05 ppm1 2.143 ppm2 4.340 !1
ASSI {245} (( resid 44 and name HA1 )) (( resid 44 and name HA2 )) 2.611 0.8105 0.8105 peak 5842 weight 1.00000E+00 volume 1.21519E+06 ppm1 3.975 ppm2 4.351
ASSI {246} (( resid 64 and name HG2 )) (( resid 45 and name HA1 )) 2.825 1.125 3.476 peak 3054 weight 1.00000E+00 volume 6.25781E+05 ppm1 2.347 ppm2 4.032 !2
ASSI {247} (( resid 45 and name HA1 )) (( resid 64 and name HB2 )) 2.853 1.153 3.123 peak 3857 weight 1.00000E+00 volume 5.98437E+05 ppm1 2.138 ppm2 4.051 !2
ASSI {248} (( resid 63 and name HB2 )) ( resid 46 and name HG2#) 2.997 1.297 2.427 peak 4716 weight 1.00000E+00 volume 1.08733E+06 ppm1 0.920 ppm2 2.022 !2
OR {248} ( resid 63 and name HG# ) ( resid 46 and name HG2#)
ASSI {249} (( resid 63 and name HD1 )) ( resid 46 and name HG2#) 3.553 1.853 2.263 peak 4723 weight 1.00000E+00 volume 2.10407E+05 ppm1 0.905 ppm2 4.164 !1
ASSI {250} (( resid 46 and name HB )) (( resid 6 and name HB )) 3.489 1.789 4.509 peak 8028 weight 1.00000E+00 volume 1.10212E+05 ppm1 3.686 ppm2 4.075 !3
ASSI {251} (( resid 46 and name HB )) (( resid 63 and name HB1 )) 3.61 1.81 1.81 peak 8029 weight 1.00000E+00 volume 1.01590E+05 ppm1 3.683 ppm2 2.479
ASSI {252} (( resid 46 and name HB )) (( resid 88 and name HG )) 2.908 1.208 1.758 peak 8031 weight 1.00000E+00 volume 4.59372E+05 ppm1 3.686 ppm2 1.582 !1
OR {252} (( resid 88 and name HB1 )) (( resid 46 and name HB ))
ASSI {253} ( resid 6 and name HG2#) (( resid 47 and name HZ2 )) 3.21 1.409 1.409 peak 3024 weight 1.00000E+00 volume 8.68493E+05 ppm1 1.043 ppm2 7.010
OR {253} ( resid 6 and name HG2#) (( resid 47 and name HD1 ))
ASSI {254} (( resid 47 and name HB1 )) (( resid 47 and name HB2 )) 2.887 1.087 1.087 peak 3516 weight 1.00000E+00 volume 5.04987E+05 ppm1 2.958 ppm2 2.682
ASSI {255} (( resid 47 and name HB2 )) ( resid 62 and name HB# ) 3.582 1.782 1.782 peak 3518 weight 1.00000E+00 volume 1.25354E+05 ppm1 2.960 ppm2 1.377
ASSI {256} ( resid 48 and name HB# ) (( resid 47 and name HB2 )) 3.906 2.106 2.106 peak 3519 weight 1.00000E+00 volume 1.57052E+05 ppm1 2.957 ppm2 1.098
ASSI {257} ( resid 48 and name HB# ) (( resid 47 and name HB1 )) 3.999 2.199 2.199 peak 3520 weight 1.00000E+00 volume 1.12014E+05 ppm1 2.687 ppm2 1.091
ASSI {258} (( resid 47 and name HZ2 )) (( resid 47 and name HB2 )) 3.559 1.759 1.759 peak 3528 weight 1.00000E+00 volume 1.00336E+05 ppm1 2.958 ppm2 7.018
OR {258} (( resid 47 and name HD1 )) (( resid 47 and name HB2 ))
ASSI {259} ( resid 62 and name HD1#) (( resid 47 and name HB1 )) 3.966 2.167 2.167 peak 3583 weight 1.00000E+00 volume 1.33263E+05 ppm1 0.338 ppm2 2.710
ASSI {260} ( resid 49 and name HG2#) (( resid 47 and name HB1 )) 3.639 1.839 1.839 peak 6472 weight 1.00000E+00 volume 3.33713E+05 ppm1 1.056 ppm2 2.680
ASSI {261} (( resid 47 and name HZ3 )) ( resid 48 and name HB# ) 3.698 1.998 3.148 peak 6733 weight 1.00000E+00 volume 2.15970E+05 ppm1 1.104 ppm2 6.858 !1
ASSI {262} (( resid 7 and name HB1 )) (( resid 47 and name HZ2 )) 3.287 1.587 2.547 peak 6871 weight 1.00000E+00 volume 1.76626E+05 ppm1 1.687 ppm2 7.019 !1
OR {262} (( resid 7 and name HB1 )) (( resid 47 and name HD1 ))
ASSI {263} (( resid 7 and name HB2 )) (( resid 47 and name HZ2 )) 3.307 1.607 2.637 peak 6872 weight 1.00000E+00 volume 1.34544E+05 ppm1 1.586 ppm2 7.016 !1
OR {263} (( resid 7 and name HB2 )) (( resid 47 and name HD1 ))
ASSI {264} ( resid 85 and name HB# ) (( resid 47 and name HH2 )) 3.842 2.042 2.042 peak 6991 weight 1.00000E+00 volume 1.76319E+05 ppm1 0.142 ppm2 6.697
ASSI {265} ( resid 85 and name HB# ) (( resid 47 and name HZ2 )) 3.657 1.857 1.857 peak 6992 weight 1.00000E+00 volume 2.31932E+05 ppm1 0.143 ppm2 6.987
OR {265} ( resid 85 and name HB# ) (( resid 47 and name HD1 ))
ASSI {266} (( resid 47 and name HZ3 )) ( resid 85 and name HB# ) 3.769 1.969 1.969 peak 6993 weight 1.00000E+00 volume 1.75153E+05 ppm1 0.143 ppm2 6.865
ASSI {267} ( resid 85 and name HB# ) (( resid 47 and name HE3 )) 3.553 1.753 1.753 peak 6994 weight 1.00000E+00 volume 3.25505E+05 ppm1 0.148 ppm2 7.201
ASSI {268} ( resid 8 and name HG2#) (( resid 47 and name HB2 )) 3.808 2.008 2.008 peak 8974 weight 1.00000E+00 volume 2.16351E+05 ppm1 -0.434 ppm2 2.947
ASSI {269} ( resid 8 and name HG2#) (( resid 47 and name HZ2 )) 3.564 1.764 1.764 peak 8981 weight 1.00000E+00 volume 2.55683E+05 ppm1 -0.450 ppm2 7.003
OR {269} ( resid 8 and name HG2#) (( resid 47 and name HD1 ))
ASSI {270} ( resid 8 and name HG2#) (( resid 47 and name HE3 )) 4.002 2.201 2.201 peak 8982 weight 1.00000E+00 volume 1.16353E+05 ppm1 -0.452 ppm2 7.218
ASSI {271} ( resid 86 and name HG1#) ( resid 48 and name HB# ) 3.162 1.362 1.362 peak 3960 weight 1.00000E+00 volume 2.04561E+06 ppm1 0.707 ppm2 1.091
ASSI {272} (( resid 84 and name HB1 )) ( resid 48 and name HB# ) 3.554 1.755 1.755 peak 6722 weight 1.00000E+00 volume 3.36494E+05 ppm1 1.106 ppm2 1.660
ASSI {273} (( resid 83 and name HB2 )) ( resid 49 and name HG2#) 3.928 2.128 2.128 peak 5016 weight 1.00000E+00 volume 1.17835E+05 ppm1 3.726 ppm2 1.066
ASSI {274} ( resid 80 and name HD2#) ( resid 49 and name HG1#) 3.307 1.507 1.507 peak 5855 weight 1.00000E+00 volume 1.24269E+06 ppm1 1.195 ppm2 0.789
ASSI {275} ( resid 62 and name HD2#) ( resid 49 and name HG2#) 4.071 2.27 2.27 peak 6456 weight 1.00000E+00 volume 3.29436E+05 ppm1 1.057 ppm2 -0.259
ASSI {276} ( resid 62 and name HD2#) ( resid 49 and name HG1#) 4.13 2.33 2.33 peak 6457 weight 1.00000E+00 volume 3.23438E+05 ppm1 0.795 ppm2 -0.275
ASSI {277} ( resid 49 and name HG2#) (( resid 8 and name HG11)) 3.448 1.748 2.168 peak 6458 weight 1.00000E+00 volume 4.10146E+05 ppm1 1.055 ppm2 -0.475 !1
ASSI {278} ( resid 49 and name HG2#) ( resid 55 and name HD# ) 3.328 1.628 3.798 peak 6482 weight 1.00000E+00 volume 1.14996E+06 ppm1 1.057 ppm2 6.818 !2
ASSI {279} (( resid 50 and name HB1 )) (( resid 50 and name HB2 )) 2.851 1.05 1.05 peak 2049 weight 1.00000E+00 volume 5.20754E+05 ppm1 3.185 ppm2 3.343
ASSI {280} (( resid 50 and name HB1 )) ( resid 55 and name HD# ) 3.475 1.775 2.185 peak 2056 weight 1.00000E+00 volume 2.17976E+05 ppm1 3.179 ppm2 6.784 !1
ASSI {281} (( resid 60 and name HB2 )) ( resid 50 and name HD# ) 3.667 1.967 3.606 peak 2812 weight 1.00000E+00 volume 1.80529E+05 ppm1 2.349 ppm2 6.774 !1
ASSI {282} (( resid 50 and name HB1 )) (( resid 55 and name HB1 )) 3.213 1.513 1.953 peak 2995 weight 1.00000E+00 volume 1.89167E+05 ppm1 2.963 ppm2 3.179 !1
ASSI {283} (( resid 50 and name HB1 )) (( resid 51 and name HG1 )) 3.328 1.628 3.108 peak 4757 weight 1.00000E+00 volume 1.21069E+05 ppm1 2.709 ppm2 3.185 !1
ASSI {284} ( resid 86 and name HG1#) ( resid 50 and name HD# ) 3.665 1.965 4.795 peak 5444 weight 1.00000E+00 volume 4.36951E+05 ppm1 0.705 ppm2 6.760 !1
ASSI {285} (( resid 50 and name HB2 )) (( resid 52 and name HG2 )) 3.275 1.575 4.305 peak 6392 weight 1.00000E+00 volume 1.91680E+05 ppm1 1.426 ppm2 3.343 !1
ASSI {286} (( resid 81 and name HB1 )) (( resid 50 and name HB1 )) 3.272 1.572 2.782 peak 8523 weight 1.00000E+00 volume 1.87303E+05 ppm1 3.354 ppm2 3.190 !1
ASSI {287} (( resid 51 and name HB1 )) (( resid 52 and name HD2 )) 3.444 1.643 1.643 peak 2673 weight 1.00000E+00 volume 8.56362E+04 ppm1 2.973 ppm2 2.485
ASSI {288} (( resid 51 and name HG2 )) (( resid 52 and name HD2 )) 3.435 1.735 2.925 peak 2675 weight 1.00000E+00 volume 1.28826E+05 ppm1 2.981 ppm2 1.998 !1
ASSI {289} (( resid 51 and name HG2 )) (( resid 51 and name HB1 )) 2.297 0.497 0.497 peak 3505 weight 1.00000E+00 volume 4.32569E+06 ppm1 2.485 ppm2 2.003
ASSI {290} (( resid 51 and name HG2 )) (( resid 51 and name HB2 )) 3.258 1.458 1.458 peak 3506 weight 1.00000E+00 volume 1.57111E+05 ppm1 2.605 ppm2 2.008
ASSI {291} (( resid 52 and name HG1 )) (( resid 51 and name HB2 )) 3.388 1.688 2.118 peak 3507 weight 1.00000E+00 volume 1.27863E+05 ppm1 2.599 ppm2 1.488 !1
ASSI {292} (( resid 51 and name HB1 )) (( resid 57 and name HA1 )) 2.928 1.127 1.127 peak 3509 weight 1.00000E+00 volume 5.16635E+05 ppm1 2.490 ppm2 3.666
ASSI {293} (( resid 76 and name HB1 )) (( resid 51 and name HG2 )) 3.558 1.858 4.288 peak 3769 weight 1.00000E+00 volume 8.22791E+04 ppm1 1.290 ppm2 2.011 !3
ASSI {294} (( resid 52 and name HG1 )) (( resid 51 and name HG1 )) 3.142 1.442 3.832 peak 4748 weight 1.00000E+00 volume 2.10724E+05 ppm1 2.705 ppm2 1.485 !3
ASSI {295} (( resid 52 and name HG2 )) (( resid 51 and name HG1 )) 3.234 1.534 2.064 peak 4749 weight 1.00000E+00 volume 1.73830E+05 ppm1 2.703 ppm2 1.434 !1
ASSI {296} (( resid 51 and name HG1 )) ( resid 80 and name HD2#) 3.857 2.058 2.058 peak 4750 weight 1.00000E+00 volume 1.50008E+05 ppm1 2.713 ppm2 1.201
ASSI {297} (( resid 51 and name HG1 )) (( resid 51 and name HG2 )) 2.655 0.855 0.855 peak 4753 weight 1.00000E+00 volume 1.09344E+06 ppm1 1.995 ppm2 2.707
ASSI {298} (( resid 51 and name HG1 )) ( resid 58 and name HD# ) 3.896 2.096 2.096 peak 4763 weight 1.00000E+00 volume 8.91315E+04 ppm1 2.704 ppm2 7.211
ASSI {299} (( resid 51 and name HG2 )) ( resid 58 and name HD# ) 4.013 2.213 2.213 peak 4764 weight 1.00000E+00 volume 8.45383E+04 ppm1 2.000 ppm2 7.217
ASSI {300} (( resid 51 and name HG2 )) ( resid 80 and name HD1#) 3.361 1.661 4.371 peak 5881 weight 1.00000E+00 volume 3.74741E+05 ppm1 0.847 ppm2 2.015 !1
ASSI {301} (( resid 51 and name HB1 )) (( resid 52 and name HB2 )) 3.424 1.724 2.124 peak 6318 weight 1.00000E+00 volume 1.76454E+05 ppm1 1.213 ppm2 2.505 !1
ASSI {302} (( resid 51 and name HB2 )) (( resid 57 and name HA1 )) 3.568 1.768 1.768 peak 9606 weight 1.00000E+00 volume 8.43211E+04 ppm1 2.609 ppm2 3.671
ASSI {303} (( resid 51 and name HG2 )) (( resid 57 and name HA1 )) 3.502 1.802 2.332 peak 10063 weight 1.00000E+00 volume 9.17336E+04 ppm1 2.000 ppm2 3.667 !1
ASSI {304} ( resid 79 and name HB# ) (( resid 51 and name HG1 )) 2.976 1.175 1.175 peak 10253 weight 1.00000E+00 volume 3.35597E+05 ppm1 1.890 ppm2 2.688
ASSI {305} (( resid 52 and name HD1 )) (( resid 52 and name HD2 )) 2.162 0.362 0.362 peak 2669 weight 1.00000E+00 volume 8.67029E+06 ppm1 3.089 ppm2 2.965
ASSI {306} (( resid 52 and name HD2 )) (( resid 52 and name HB1 )) 2.997 1.197 1.197 peak 2676 weight 1.00000E+00 volume 3.82360E+05 ppm1 2.968 ppm2 1.808
ASSI {307} (( resid 52 and name HD1 )) (( resid 52 and name HB1 )) 2.751 0.951 0.951 peak 2677 weight 1.00000E+00 volume 8.17326E+05 ppm1 3.097 ppm2 1.809
ASSI {308} (( resid 52 and name HG2 )) (( resid 52 and name HD1 )) 2.639 0.839 0.839 peak 2678 weight 1.00000E+00 volume 1.22624E+06 ppm1 3.097 ppm2 1.422
ASSI {309} (( resid 52 and name HG1 )) (( resid 52 and name HD1 )) 2.633 0.833 0.833 peak 2679 weight 1.00000E+00 volume 1.25067E+06 ppm1 3.097 ppm2 1.488
ASSI {310} (( resid 52 and name HG2 )) (( resid 52 and name HD2 )) 2.726 0.926 0.926 peak 2680 weight 1.00000E+00 volume 7.91752E+05 ppm1 2.974 ppm2 1.429
ASSI {311} (( resid 52 and name HG1 )) (( resid 52 and name HD2 )) 2.728 0.9275 0.9275 peak 2681 weight 1.00000E+00 volume 7.71499E+05 ppm1 2.974 ppm2 1.482
ASSI {312} (( resid 52 and name HD1 )) (( resid 52 and name HB2 )) 2.693 0.893 0.893 peak 2685 weight 1.00000E+00 volume 9.91220E+05 ppm1 3.095 ppm2 1.215
ASSI {313} (( resid 52 and name HB1 )) ( resid 56 and name HB# ) 3.029 1.329 1.799 peak 3427 weight 1.00000E+00 volume 1.11475E+06 ppm1 1.260 ppm2 1.802 !1
ASSI {314} (( resid 52 and name HD1 )) ( resid 56 and name HB# ) 3.342 1.642 3.062 peak 3430 weight 1.00000E+00 volume 5.27102E+05 ppm1 1.259 ppm2 3.103 !2
ASSI {315} ( resid 56 and name HB# ) (( resid 52 and name HE )) 4.092 2.292 2.292 peak 3438 weight 1.00000E+00 volume 1.45909E+05 ppm1 1.259 ppm2 7.041
ASSI {316} (( resid 53 and name HD2 )) (( resid 52 and name HG1 )) 3.243 1.543 1.993 peak 3626 weight 1.00000E+00 volume 1.85282E+05 ppm1 3.370 ppm2 1.475 !1
ASSI {317} (( resid 53 and name HD2 )) (( resid 52 and name HG2 )) 3.239 1.539 1.999 peak 3627 weight 1.00000E+00 volume 1.99435E+05 ppm1 3.373 ppm2 1.426 !1
ASSI {318} (( resid 53 and name HD1 )) (( resid 52 and name HG1 )) 2.64 0.94 3.27 peak 3628 weight 1.00000E+00 volume 1.01037E+06 ppm1 3.655 ppm2 1.481 !2
ASSI {319} (( resid 53 and name HD1 )) (( resid 52 and name HG2 )) 2.717 1.017 2.757 peak 3629 weight 1.00000E+00 volume 7.70872E+05 ppm1 3.652 ppm2 1.427 !2
ASSI {320} (( resid 53 and name HB1 )) (( resid 52 and name HB2 )) 2.972 1.272 3.572 peak 5372 weight 1.00000E+00 volume 3.57278E+05 ppm1 1.604 ppm2 1.235 !2
ASSI {321} (( resid 52 and name HB1 )) (( resid 52 and name HB2 )) 2.703 0.9025 0.9025 peak 6316 weight 1.00000E+00 volume 8.87542E+05 ppm1 1.213 ppm2 1.804
ASSI {322} (( resid 57 and name HA1 )) (( resid 52 and name HB2 )) 2.933 1.233 1.853 peak 6324 weight 1.00000E+00 volume 4.04933E+05 ppm1 1.221 ppm2 3.680 !1
ASSI {323} (( resid 52 and name HG2 )) (( resid 57 and name HA2 )) 3.072 1.372 1.882 peak 6396 weight 1.00000E+00 volume 2.78923E+05 ppm1 1.431 ppm2 4.271 !1
ASSI {324} (( resid 52 and name HG1 )) (( resid 57 and name HA2 )) 3.059 1.259 1.259 peak 6397 weight 1.00000E+00 volume 2.88256E+05 ppm1 1.485 ppm2 4.272
ASSI {325} (( resid 81 and name HB2 )) (( resid 52 and name HB1 )) 3.324 1.624 2.734 peak 8530 weight 1.00000E+00 volume 1.97166E+05 ppm1 2.874 ppm2 1.804 !2
ASSI {326} (( resid 81 and name HB2 )) (( resid 52 and name HG1 )) 3.51 1.81 3.89 peak 8534 weight 1.00000E+00 volume 9.65215E+04 ppm1 2.880 ppm2 1.483 !3
ASSI {327} (( resid 81 and name HB1 )) (( resid 52 and name HG2 )) 3.668 1.968 2.388 peak 8535 weight 1.00000E+00 volume 6.73482E+04 ppm1 3.370 ppm2 1.426 !1
ASSI {328} (( resid 52 and name HG1 )) (( resid 52 and name HB2 )) 2.738 0.938 0.938 peak 10607 weight 1.00000E+00 volume 8.58360E+05 ppm1 1.214 ppm2 1.466
ASSI {329} (( resid 53 and name HD1 )) ( resid 56 and name HB# ) 3.226 1.526 3.135 peak 3432 weight 1.00000E+00 volume 6.29040E+05 ppm1 1.261 ppm2 3.656 !2
ASSI {330} (( resid 81 and name HB2 )) (( resid 53 and name HD1 )) 3.085 1.284 1.284 peak 3622 weight 1.00000E+00 volume 2.48566E+05 ppm1 3.646 ppm2 2.886
ASSI {331} (( resid 81 and name HB2 )) (( resid 53 and name HD2 )) 3.536 1.736 1.736 peak 3623 weight 1.00000E+00 volume 1.20017E+05 ppm1 3.376 ppm2 2.876
ASSI {332} (( resid 53 and name HD2 )) ( resid 56 and name HB# ) 3.532 1.832 2.262 peak 3630 weight 1.00000E+00 volume 3.09819E+05 ppm1 3.374 ppm2 1.257 !1
ASSI {333} (( resid 53 and name HB1 )) (( resid 54 and name HB2 )) 3.269 1.569 2.43 peak 4001 weight 1.00000E+00 volume 1.52304E+05 ppm1 2.612 ppm2 1.609 !1
ASSI {334} (( resid 53 and name HB1 )) (( resid 54 and name HB1 )) 3.288 1.588 3.229 peak 4002 weight 1.00000E+00 volume 1.11639E+05 ppm1 2.672 ppm2 1.606 !2
ASSI {335} (( resid 53 and name HB1 )) ( resid 53 and name HG# ) 2.549 0.749 0.749 peak 5371 weight 1.00000E+00 volume 1.42642E+06 ppm1 1.607 ppm2 1.885
ASSI {336} (( resid 53 and name HB2 )) (( resid 81 and name HB1 )) 3.639 1.939 2.389 peak 8526 weight 1.00000E+00 volume 8.31855E+04 ppm1 3.377 ppm2 2.148 !1
ASSI {337} ( resid 56 and name HB# ) (( resid 54 and name HB1 )) 3.45 1.651 1.651 peak 3428 weight 1.00000E+00 volume 3.76064E+05 ppm1 1.260 ppm2 2.668
ASSI {338} ( resid 84 and name HG# ) (( resid 55 and name HZ )) 3.285 1.485 1.485 peak 2324 weight 1.00000E+00 volume 2.03328E+05 ppm1 1.297 ppm2 7.191
ASSI {339} (( resid 55 and name HB1 )) (( resid 55 and name HB2 )) 2.652 0.8525 0.8525 peak 2991 weight 1.00000E+00 volume 1.08689E+06 ppm1 2.970 ppm2 1.742
ASSI {340} ( resid 84 and name HG# ) (( resid 55 and name HB1 )) 3.45 1.75 2.76 peak 2999 weight 1.00000E+00 volume 1.55437E+05 ppm1 2.971 ppm2 1.297 !1
ASSI {341} ( resid 84 and name HG# ) (( resid 55 and name HB2 )) 2.965 1.265 4.174 peak 3000 weight 1.00000E+00 volume 3.20719E+05 ppm1 1.737 ppm2 1.292 !2
ASSI {342} (( resid 57 and name HA1 )) ( resid 56 and name HB# ) 3.719 1.919 1.919 peak 6440 weight 1.00000E+00 volume 2.12167E+05 ppm1 3.667 ppm2 1.240
ASSI {343} (( resid 57 and name HA1 )) (( resid 57 and name HA2 )) 2.641 0.841 0.841 peak 6426 weight 1.00000E+00 volume 1.10639E+06 ppm1 4.276 ppm2 3.674
ASSI {344} (( resid 57 and name HA1 )) ( resid 58 and name HB# ) 3.548 1.748 1.748 peak 7109 weight 1.00000E+00 volume 9.30958E+04 ppm1 2.884 ppm2 3.678
ASSI {345} ( resid 58 and name HD# ) (( resid 57 and name HA1 )) 4.048 2.248 2.248 peak 10652 weight 1.00000E+00 volume 9.90543E+04 ppm1 3.665 ppm2 7.220
ASSI {346} (( resid 76 and name HB2 )) ( resid 58 and name HD# ) 4.117 2.317 2.317 peak 3781 weight 1.00000E+00 volume 9.99102E+04 ppm1 1.448 ppm2 7.212
ASSI {347} ( resid 76 and name HD1#) ( resid 58 and name HB# ) 4.255 2.455 2.455 peak 7107 weight 1.00000E+00 volume 8.45442E+04 ppm1 2.885 ppm2 0.590
ASSI {348} (( resid 76 and name HG )) ( resid 58 and name HE# ) 3.647 1.847 1.847 peak 7176 weight 1.00000E+00 volume 1.41933E+05 ppm1 1.638 ppm2 6.834
ASSI {349} (( resid 60 and name HB2 )) (( resid 61 and name HB )) 3.43 1.73 3.18 peak 2789 weight 1.00000E+00 volume 1.25703E+05 ppm1 2.360 ppm2 2.064 !1
ASSI {350} (( resid 60 and name HB1 )) ( resid 80 and name HD1#) 3.612 1.912 2.472 peak 2796 weight 1.00000E+00 volume 2.23471E+05 ppm1 3.266 ppm2 0.858 !1
ASSI {351} (( resid 60 and name HB2 )) ( resid 80 and name HD1#) 3.438 1.638 1.638 peak 2799 weight 1.00000E+00 volume 4.31251E+05 ppm1 2.353 ppm2 0.865
ASSI {352} (( resid 60 and name HB1 )) (( resid 60 and name HB2 )) 2.802 1.002 1.002 peak 2805 weight 1.00000E+00 volume 6.56554E+05 ppm1 2.350 ppm2 3.257
ASSI {353} (( resid 60 and name HB1 )) (( resid 62 and name HG )) 3.739 1.939 1.939 peak 6526 weight 1.00000E+00 volume 1.24904E+05 ppm1 1.056 ppm2 3.260
ASSI {354} (( resid 60 and name HB1 )) (( resid 73 and name HB1 )) 3.389 1.689 4.139 peak 8706 weight 1.00000E+00 volume 1.69930E+05 ppm1 3.461 ppm2 3.260 !2
ASSI {355} (( resid 60 and name HB1 )) (( resid 73 and name HB2 )) 3.208 1.508 4.198 peak 8707 weight 1.00000E+00 volume 1.53193E+05 ppm1 2.561 ppm2 3.257 !2
ASSI {356} ( resid 62 and name HD2#) (( resid 61 and name HG11)) 3.237 1.537 4.608 peak 3573 weight 1.00000E+00 volume 5.99683E+05 ppm1 -0.260 ppm2 1.146 !3
ASSI {357} ( resid 62 and name HD1#) (( resid 61 and name HG11)) 3.119 1.419 2.459 peak 3574 weight 1.00000E+00 volume 8.35595E+05 ppm1 0.331 ppm2 1.140 !1
ASSI {358} ( resid 61 and name HG2#) (( resid 61 and name HG12)) 3.035 1.235 1.235 peak 4574 weight 1.00000E+00 volume 1.01767E+06 ppm1 0.695 ppm2 1.507
ASSI {359} ( resid 61 and name HG2#) (( resid 61 and name HB )) 2.863 1.063 1.063 peak 4576 weight 1.00000E+00 volume 1.73275E+06 ppm1 0.692 ppm2 2.057
ASSI {360} (( resid 63 and name HB1 )) ( resid 61 and name HG2#) 3.775 1.975 1.975 peak 4577 weight 1.00000E+00 volume 1.81284E+05 ppm1 0.685 ppm2 2.470
ASSI {361} (( resid 63 and name HD1 )) ( resid 61 and name HG2#) 3.4 1.6 1.6 peak 4580 weight 1.00000E+00 volume 3.76777E+05 ppm1 0.695 ppm2 4.171
ASSI {362} (( resid 61 and name HG12)) (( resid 61 and name HB )) 2.787 0.9865 0.9865 peak 4994 weight 1.00000E+00 volume 6.58648E+05 ppm1 1.514 ppm2 2.055
ASSI {363} (( resid 74 and name HB1 )) (( resid 61 and name HB )) 3.226 1.526 6.485 peak 5283 weight 1.00000E+00 volume 2.10595E+05 ppm1 2.354 ppm2 2.043 !2
ASSI {364} ( resid 86 and name HG1#) (( resid 61 and name HG11)) 2.781 1.081 2.192 peak 5430 weight 1.00000E+00 volume 2.06401E+06 ppm1 0.707 ppm2 1.139 !1
ASSI {365} (( resid 63 and name HB1 )) (( resid 61 and name HG11)) 2.823 1.123 4.923 peak 6344 weight 1.00000E+00 volume 5.42540E+05 ppm1 2.477 ppm2 1.141 !2
ASSI {366} ( resid 61 and name HD1#) (( resid 61 and name HB )) 3.189 1.389 1.389 peak 8001 weight 1.00000E+00 volume 7.63209E+05 ppm1 0.670 ppm2 2.057
ASSI {367} ( resid 62 and name HD1#) ( resid 62 and name HB# ) 3.744 1.944 1.944 peak 2520 weight 1.00000E+00 volume 1.63509E+05 ppm1 1.380 ppm2 0.325
ASSI {368} ( resid 62 and name HD2#) ( resid 62 and name HB# ) 3.469 1.669 1.669 peak 2521 weight 1.00000E+00 volume 3.43080E+05 ppm1 1.383 ppm2 -0.252
ASSI {369} (( resid 63 and name HD1 )) ( resid 62 and name HB# ) 3.62 1.82 1.82 peak 2522 weight 1.00000E+00 volume 9.17591E+04 ppm1 1.388 ppm2 4.165
ASSI {370} ( resid 62 and name HD2#) (( resid 63 and name HD2 )) 4.353 2.552 2.552 peak 3362 weight 1.00000E+00 volume 8.06801E+04 ppm1 3.654 ppm2 -0.262
ASSI {371} ( resid 62 and name HD2#) ( resid 62 and name HD1#) 3.264 1.464 1.464 peak 3554 weight 1.00000E+00 volume 1.87107E+06 ppm1 0.335 ppm2 -0.255
ASSI {372} ( resid 62 and name HD1#) (( resid 8 and name HG11)) 3.596 1.896 2.306 peak 3556 weight 1.00000E+00 volume 2.94229E+05 ppm1 0.338 ppm2 -0.485 !1
ASSI {373} ( resid 62 and name HD1#) (( resid 73 and name HB1 )) 3.264 1.564 2.825 peak 3587 weight 1.00000E+00 volume 6.05757E+05 ppm1 0.337 ppm2 3.468 !1
ASSI {374} ( resid 62 and name HD2#) (( resid 73 and name HB1 )) 3.572 1.772 1.772 peak 3588 weight 1.00000E+00 volume 3.42834E+05 ppm1 -0.265 ppm2 3.466
ASSI {375} ( resid 62 and name HD1#) (( resid 63 and name HD1 )) 3.849 2.05 2.05 peak 3592 weight 1.00000E+00 volume 1.70593E+05 ppm1 0.333 ppm2 4.161
ASSI {376} ( resid 62 and name HD2#) (( resid 63 and name HD1 )) 4.21 2.409 2.409 peak 3593 weight 1.00000E+00 volume 1.05024E+05 ppm1 -0.272 ppm2 4.161
ASSI {377} ( resid 62 and name HD2#) (( resid 73 and name HH2 )) 3.918 2.118 2.118 peak 3606 weight 1.00000E+00 volume 1.20831E+05 ppm1 -0.270 ppm2 6.689
ASSI {378} ( resid 62 and name HD2#) (( resid 67 and name HB1 )) 4.221 2.421 2.421 peak 4272 weight 1.00000E+00 volume 9.40052E+04 ppm1 3.249 ppm2 -0.248
ASSI {379} ( resid 62 and name HD2#) ( resid 80 and name HD2#) 4.407 2.607 2.607 peak 5860 weight 1.00000E+00 volume 1.63865E+05 ppm1 1.188 ppm2 -0.273
ASSI {380} ( resid 62 and name HD1#) ( resid 80 and name HD1#) 3.625 1.825 1.825 peak 5885 weight 1.00000E+00 volume 6.42586E+05 ppm1 0.863 ppm2 0.319
ASSI {381} ( resid 62 and name HD2#) ( resid 80 and name HD1#) 4.74 2.941 2.941 peak 5886 weight 1.00000E+00 volume 1.15741E+05 ppm1 0.858 ppm2 -0.257
ASSI {382} (( resid 62 and name HG )) ( resid 62 and name HB# ) 2.845 1.045 1.045 peak 6520 weight 1.00000E+00 volume 5.96606E+05 ppm1 1.056 ppm2 1.382
ASSI {383} ( resid 62 and name HD1#) (( resid 62 and name HG )) 3.308 1.508 1.508 peak 6522 weight 1.00000E+00 volume 5.17774E+05 ppm1 1.054 ppm2 0.334
ASSI {384} ( resid 62 and name HD2#) (( resid 62 and name HG )) 3.257 1.457 1.457 peak 6523 weight 1.00000E+00 volume 5.84142E+05 ppm1 1.056 ppm2 -0.257
ASSI {385} (( resid 62 and name HG )) (( resid 75 and name HA2 )) 3.417 1.717 5.377 peak 6528 weight 1.00000E+00 volume 1.58527E+05 ppm1 1.056 ppm2 3.643 !2
ASSI {386} (( resid 73 and name HB1 )) (( resid 62 and name HG )) 3.219 1.519 2.889 peak 6529 weight 1.00000E+00 volume 2.60975E+05 ppm1 1.063 ppm2 3.467 !1
ASSI {387} (( resid 63 and name HD1 )) (( resid 62 and name HG )) 3.367 1.567 1.567 peak 6530 weight 1.00000E+00 volume 1.65896E+05 ppm1 1.065 ppm2 4.155
ASSI {388} ( resid 67 and name HE# ) (( resid 62 and name HG )) 3.675 1.874 1.874 peak 6535 weight 1.00000E+00 volume 1.31403E+05 ppm1 1.068 ppm2 6.860
ASSI {389} ( resid 62 and name HD1#) (( resid 73 and name HB2 )) 3.635 1.935 2.335 peak 8701 weight 1.00000E+00 volume 1.97630E+05 ppm1 2.567 ppm2 0.324 !1
ASSI {390} ( resid 62 and name HD2#) (( resid 73 and name HB2 )) 3.643 1.842 1.842 peak 8703 weight 1.00000E+00 volume 1.92191E+05 ppm1 2.563 ppm2 -0.257
ASSI {391} ( resid 85 and name HB# ) ( resid 62 and name HB# ) 3.865 2.165 4.115 peak 10839 weight 1.00000E+00 volume 1.76686E+05 ppm1 0.145 ppm2 1.379 !1
ASSI {392} ( resid 88 and name HD1#) (( resid 63 and name HD1 )) 2.71 1.01 6.0 peak 2594 weight 1.00000E+00 volume 3.37556E+06 ppm1 0.732 ppm2 4.162 !3
ASSI {393} (( resid 63 and name HD1 )) (( resid 63 and name HD2 )) 2.529 0.729 0.729 peak 3347 weight 1.00000E+00 volume 1.68045E+06 ppm1 3.658 ppm2 4.161
ASSI {394} ( resid 63 and name HG# ) (( resid 64 and name HB2 )) 2.337 0.637 2.596 peak 3841 weight 1.00000E+00 volume 3.53347E+06 ppm1 2.138 ppm2 2.020 !1
OR {394} (( resid 63 and name HB2 )) (( resid 64 and name HB2 ))
ASSI {395} ( resid 63 and name HG# ) (( resid 65 and name HA1 )) 3.166 1.466 1.886 peak 6122 weight 1.00000E+00 volume 2.47927E+05 ppm1 3.888 ppm2 2.020 !1
OR {395} (( resid 63 and name HB2 )) (( resid 65 and name HA1 ))
ASSI {396} (( resid 63 and name HD1 )) (( resid 63 and name HB2 )) 2.705 1.005 1.476 peak 6354 weight 1.00000E+00 volume 8.15303E+05 ppm1 2.011 ppm2 4.171 !1
ASSI {397} ( resid 63 and name HG# ) (( resid 63 and name HB1 )) 2.526 0.7255 0.7255 peak 7152 weight 1.00000E+00 volume 1.67723E+06 ppm1 2.009 ppm2 2.473
ASSI {398} (( resid 63 and name HD1 )) ( resid 63 and name HG# ) 2.602 0.802 0.802 peak 7159 weight 1.00000E+00 volume 1.23853E+06 ppm1 2.003 ppm2 4.163
ASSI {399} ( resid 63 and name HG# ) ( resid 67 and name HE# ) 3.673 1.873 1.873 peak 7162 weight 1.00000E+00 volume 1.22128E+05 ppm1 1.998 ppm2 6.856
ASSI {400} (( resid 63 and name HD2 )) ( resid 67 and name HE# ) 3.911 2.111 2.111 peak 9563 weight 1.00000E+00 volume 8.32000E+04 ppm1 3.650 ppm2 6.859
ASSI {401} ( resid 88 and name HD1#) (( resid 64 and name HB1 )) 3.013 1.313 4.362 peak 6556 weight 1.00000E+00 volume 1.35843E+06 ppm1 0.735 ppm2 1.974 !2
ASSI {402} (( resid 64 and name HG2 )) (( resid 64 and name HE22)) 2.7 1.0 1.499 peak 7387 weight 1.00000E+00 volume 1.01189E+06 ppm1 2.362 ppm2 6.910 !1
ASSI {403} (( resid 65 and name HA1 )) (( resid 66 and name HG1 )) 3.006 1.306 3.757 peak 10532 weight 1.00000E+00 volume 3.29888E+05 ppm1 3.890 ppm2 1.857 !2
ASSI {404} (( resid 66 and name HG1 )) (( resid 66 and name HG2 )) 2.251 0.451 0.451 peak 2964 weight 1.00000E+00 volume 4.63968E+06 ppm1 2.238 ppm2 1.837
ASSI {405} (( resid 68 and name HD1 )) (( resid 66 and name HG2 )) 2.675 0.8755 0.8755 peak 2979 weight 1.00000E+00 volume 6.64634E+05 ppm1 2.243 ppm2 3.924
ASSI {406} ( resid 66 and name HB# ) ( resid 72 and name HD# ) 3.033 1.333 3.293 peak 4098 weight 1.00000E+00 volume 3.55006E+05 ppm1 1.956 ppm2 3.415 !2
ASSI {407} ( resid 72 and name HD# ) ( resid 67 and name HD# ) 3.139 1.339 1.339 peak 2471 weight 1.00000E+00 volume 5.38856E+05 ppm1 3.420 ppm2 7.043
ASSI {408} (( resid 67 and name HB1 )) (( resid 69 and name HB2 )) 2.899 1.199 3.259 peak 3222 weight 1.00000E+00 volume 5.39559E+05 ppm1 1.766 ppm2 3.226 !2
ASSI {409} (( resid 67 and name HB1 )) (( resid 68 and name HD1 )) 3.539 1.739 1.739 peak 3395 weight 1.00000E+00 volume 1.08468E+05 ppm1 3.911 ppm2 3.237
ASSI {410} (( resid 67 and name HB2 )) ( resid 67 and name HD# ) 3.246 1.446 1.446 peak 4256 weight 1.00000E+00 volume 3.23948E+05 ppm1 3.807 ppm2 7.064
ASSI {411} (( resid 67 and name HB1 )) (( resid 67 and name HB2 )) 2.939 1.139 1.139 peak 4262 weight 1.00000E+00 volume 4.28101E+05 ppm1 3.788 ppm2 3.232
ASSI {412} (( resid 67 and name HB1 )) ( resid 67 and name HE# ) 3.381 1.581 1.581 peak 4280 weight 1.00000E+00 volume 2.21510E+05 ppm1 3.236 ppm2 6.867
ASSI {413} (( resid 67 and name HB1 )) ( resid 67 and name HD# ) 3.074 1.274 1.274 peak 4281 weight 1.00000E+00 volume 5.44732E+05 ppm1 3.232 ppm2 7.057
ASSI {414} (( resid 67 and name HB1 )) ( resid 72 and name HG# ) 2.974 1.274 1.724 peak 4809 weight 1.00000E+00 volume 3.27243E+05 ppm1 1.886 ppm2 3.239 !1
ASSI {415} (( resid 67 and name HB2 )) (( resid 69 and name HG2 )) 3.423 1.723 4.643 peak 5651 weight 1.00000E+00 volume 1.22081E+05 ppm1 2.077 ppm2 3.819 !2
ASSI {416} ( resid 80 and name HD1#) ( resid 67 and name HE# ) 3.634 1.934 4.674 peak 5875 weight 1.00000E+00 volume 4.74570E+05 ppm1 0.859 ppm2 6.871 !2
ASSI {417} ( resid 80 and name HD1#) ( resid 67 and name HD# ) 3.741 2.041 4.101 peak 5898 weight 1.00000E+00 volume 3.58672E+05 ppm1 0.857 ppm2 7.050 !2
ASSI {418} (( resid 67 and name HB1 )) (( resid 72 and name HB1 )) 3.522 1.723 1.723 peak 7325 weight 1.00000E+00 volume 1.41088E+05 ppm1 2.545 ppm2 3.227
ASSI {419} (( resid 67 and name HB1 )) (( resid 72 and name HB2 )) 3.492 1.692 1.692 peak 7326 weight 1.00000E+00 volume 1.05161E+05 ppm1 2.410 ppm2 3.235
ASSI {420} (( resid 72 and name HB1 )) ( resid 67 and name HE# ) 3.717 2.017 3.117 peak 7333 weight 1.00000E+00 volume 1.50766E+05 ppm1 2.542 ppm2 6.844 !1
ASSI {421} (( resid 72 and name HB2 )) ( resid 67 and name HE# ) 3.867 2.167 3.047 peak 7334 weight 1.00000E+00 volume 7.55627E+04 ppm1 2.418 ppm2 6.859 !1
ASSI {422} (( resid 72 and name HB1 )) ( resid 67 and name HD# ) 3.579 1.779 1.779 peak 7335 weight 1.00000E+00 volume 1.91137E+05 ppm1 2.542 ppm2 7.047
ASSI {423} (( resid 72 and name HB2 )) ( resid 67 and name HD# ) 3.555 1.755 1.755 peak 7336 weight 1.00000E+00 volume 2.26789E+05 ppm1 2.421 ppm2 7.053
ASSI {424} (( resid 74 and name HG1 )) ( resid 67 and name HD# ) 4.258 2.558 3.888 peak 8518 weight 1.00000E+00 volume 1.39071E+05 ppm1 2.873 ppm2 7.063 !1
ASSI {425} (( resid 73 and name HB2 )) ( resid 67 and name HE# ) 3.848 2.048 2.048 peak 8713 weight 1.00000E+00 volume 1.07852E+05 ppm1 2.566 ppm2 6.857
ASSI {426} (( resid 73 and name HB2 )) ( resid 67 and name HD# ) 3.739 1.939 1.939 peak 8714 weight 1.00000E+00 volume 1.01447E+05 ppm1 2.565 ppm2 7.043
ASSI {427} (( resid 73 and name HB1 )) ( resid 67 and name HD# ) 3.748 1.948 1.948 peak 8715 weight 1.00000E+00 volume 1.32091E+05 ppm1 3.466 ppm2 7.058
ASSI {428} (( resid 68 and name HD1 )) ( resid 67 and name HD# ) 3.872 2.072 2.072 peak 9585 weight 1.00000E+00 volume 1.21343E+05 ppm1 3.933 ppm2 7.057
ASSI {429} (( resid 68 and name HG1 )) (( resid 68 and name HG2 )) 2.476 0.676 0.676 peak 2651 weight 1.00000E+00 volume 1.84121E+06 ppm1 1.922 ppm2 2.216
ASSI {430} (( resid 68 and name HG2 )) ( resid 72 and name HD# ) 3.124 1.324 1.324 peak 2656 weight 1.00000E+00 volume 1.58064E+05 ppm1 1.924 ppm2 3.418
ASSI {431} (( resid 68 and name HG1 )) ( resid 72 and name HD# ) 3.441 1.641 1.641 peak 2657 weight 1.00000E+00 volume 1.13220E+05 ppm1 2.204 ppm2 3.433
ASSI {432} (( resid 68 and name HD1 )) ( resid 72 and name HD# ) 3.409 1.609 1.609 peak 3393 weight 1.00000E+00 volume 8.64588E+04 ppm1 3.925 ppm2 3.419
ASSI {433} ( resid 72 and name HG# ) (( resid 68 and name HD1 )) 2.844 1.144 2.174 peak 4812 weight 1.00000E+00 volume 4.91148E+05 ppm1 1.888 ppm2 3.926 !2
ASSI {434} (( resid 71 and name HG2 )) (( resid 71 and name HE22)) 3.096 1.296 1.296 peak 2008 weight 1.00000E+00 volume 2.88841E+05 ppm1 2.428 ppm2 6.219
ASSI {435} (( resid 71 and name HG1 )) (( resid 71 and name HE22)) 3.25 1.45 1.45 peak 2009 weight 1.00000E+00 volume 2.13011E+05 ppm1 2.060 ppm2 6.219
ASSI {436} (( resid 71 and name HG1 )) (( resid 71 and name HE21)) 3.053 1.253 1.253 peak 2012 weight 1.00000E+00 volume 2.86446E+05 ppm1 2.059 ppm2 7.147
ASSI {437} (( resid 71 and name HG2 )) (( resid 71 and name HE21)) 2.881 1.081 1.081 peak 2013 weight 1.00000E+00 volume 4.96639E+05 ppm1 2.428 ppm2 7.149
ASSI {438} ( resid 71 and name HB# ) ( resid 72 and name HD# ) 3.006 1.306 4.096 peak 2457 weight 1.00000E+00 volume 3.85609E+05 ppm1 3.416 ppm2 1.730 !2
ASSI {439} ( resid 72 and name HG# ) ( resid 72 and name HD# ) 2.39 0.5905 0.5905 peak 2456 weight 1.00000E+00 volume 3.12996E+06 ppm1 3.420 ppm2 1.889
ASSI {440} ( resid 72 and name HD# ) (( resid 72 and name HE )) 2.814 1.014 1.014 peak 2474 weight 1.00000E+00 volume 7.29569E+05 ppm1 3.419 ppm2 7.714
ASSI {441} (( resid 72 and name HB2 )) ( resid 72 and name HG# ) 2.982 1.183 1.183 peak 7321 weight 1.00000E+00 volume 3.53295E+05 ppm1 2.423 ppm2 1.883
ASSI {442} (( resid 72 and name HB2 )) ( resid 72 and name HD# ) 3.147 1.348 1.348 peak 7323 weight 1.00000E+00 volume 2.58883E+05 ppm1 2.428 ppm2 3.412
ASSI {443} (( resid 72 and name HB1 )) ( resid 72 and name HD# ) 3.075 1.276 1.276 peak 7324 weight 1.00000E+00 volume 3.59542E+05 ppm1 2.544 ppm2 3.399
ASSI {444} (( resid 73 and name HB2 )) ( resid 72 and name HG# ) 3.483 1.783 3.533 peak 8705 weight 1.00000E+00 volume 1.76142E+05 ppm1 2.553 ppm2 1.879 !2
ASSI {445} (( resid 72 and name HB1 )) ( resid 72 and name HG# ) 2.822 1.022 1.022 peak 10940 weight 1.00000E+00 volume 6.67958E+05 ppm1 2.551 ppm2 1.892
ASSI {446} (( resid 75 and name HA1 )) (( resid 73 and name HD1 )) 3.541 1.841 3.441 peak 3497 weight 1.00000E+00 volume 9.28921E+04 ppm1 2.842 ppm2 6.053 !1
ASSI {447} (( resid 73 and name HB1 )) ( resid 80 and name HD1#) 4.067 2.367 3.257 peak 5892 weight 1.00000E+00 volume 1.28968E+05 ppm1 0.857 ppm2 3.452 !1
ASSI {448} ( resid 80 and name HD1#) (( resid 73 and name HH2 )) 3.489 1.688 1.688 peak 5899 weight 1.00000E+00 volume 3.33375E+05 ppm1 0.856 ppm2 6.708
ASSI {449} (( resid 73 and name HB1 )) (( resid 73 and name HB2 )) 2.765 0.9655 0.9655 peak 8708 weight 1.00000E+00 volume 7.44464E+05 ppm1 2.569 ppm2 3.467
ASSI {450} ( resid 74 and name HE# ) (( resid 75 and name HA1 )) 3.065 1.365 4.045 peak 2127 weight 1.00000E+00 volume 1.39804E+06 ppm1 2.408 ppm2 2.840 !2
ASSI {451} (( resid 74 and name HB1 )) (( resid 74 and name HG2 )) 2.792 0.9925 0.9925 peak 5273 weight 1.00000E+00 volume 6.77181E+05 ppm1 2.365 ppm2 2.591
ASSI {452} (( resid 74 and name HB2 )) (( resid 74 and name HG2 )) 2.685 0.885 0.885 peak 5274 weight 1.00000E+00 volume 8.98074E+05 ppm1 2.792 ppm2 2.601
ASSI {453} (( resid 74 and name HB1 )) (( resid 74 and name HB2 )) 2.618 0.818 0.818 peak 5277 weight 1.00000E+00 volume 1.25075E+06 ppm1 2.363 ppm2 2.791
ASSI {454} (( resid 74 and name HB1 )) (( resid 75 and name HA1 )) 2.635 0.935 3.215 peak 5278 weight 1.00000E+00 volume 1.22618E+06 ppm1 2.367 ppm2 2.839 !1
ASSI {455} (( resid 74 and name HB2 )) ( resid 80 and name HD1#) 3.596 1.896 5.996 peak 5285 weight 1.00000E+00 volume 2.56349E+05 ppm1 2.779 ppm2 0.852 !2
ASSI {456} (( resid 74 and name HG1 )) (( resid 74 and name HG2 )) 2.357 0.557 0.557 peak 8503 weight 1.00000E+00 volume 3.76059E+06 ppm1 2.605 ppm2 2.863
ASSI {457} (( resid 75 and name HA1 )) (( resid 75 and name HA2 )) 2.974 1.174 1.174 peak 3488 weight 1.00000E+00 volume 3.81260E+05 ppm1 3.635 ppm2 2.841
ASSI {458} (( resid 76 and name HG )) (( resid 75 and name HA1 )) 3.174 1.474 3.714 peak 7169 weight 1.00000E+00 volume 2.30741E+05 ppm1 1.640 ppm2 2.849 !1
ASSI {459} (( resid 76 and name HB1 )) ( resid 76 and name HD1#) 3.012 1.212 1.212 peak 2583 weight 1.00000E+00 volume 1.44214E+06 ppm1 0.601 ppm2 1.279
ASSI {460} (( resid 76 and name HB2 )) ( resid 76 and name HD1#) 2.994 1.194 1.194 peak 2584 weight 1.00000E+00 volume 1.29039E+06 ppm1 0.599 ppm2 1.458
ASSI {461} (( resid 76 and name HB1 )) (( resid 76 and name HB2 )) 2.491 0.691 0.691 peak 3758 weight 1.00000E+00 volume 1.92423E+06 ppm1 1.458 ppm2 1.294
ASSI {462} (( resid 76 and name HB2 )) ( resid 76 and name HD2#) 3.383 1.583 1.583 peak 3763 weight 1.00000E+00 volume 3.87613E+05 ppm1 1.458 ppm2 0.735
ASSI {463} (( resid 77 and name HB1 )) (( resid 76 and name HB2 )) 3.024 1.324 2.444 peak 3774 weight 1.00000E+00 volume 3.70035E+05 ppm1 1.463 ppm2 2.935 !1
ASSI {464} ( resid 80 and name HD2#) ( resid 76 and name HD2#) 3.195 1.495 4.195 peak 6017 weight 1.00000E+00 volume 2.35069E+06 ppm1 0.735 ppm2 1.172 !2
ASSI {465} (( resid 76 and name HG )) (( resid 76 and name HB2 )) 2.555 0.755 0.755 peak 7165 weight 1.00000E+00 volume 1.38593E+06 ppm1 1.639 ppm2 1.466
ASSI {466} (( resid 76 and name HG )) (( resid 76 and name HB1 )) 2.711 0.911 0.911 peak 7166 weight 1.00000E+00 volume 8.62911E+05 ppm1 1.642 ppm2 1.285
ASSI {467} (( resid 76 and name HG )) ( resid 76 and name HD2#) 3.0 1.2 1.2 peak 7167 weight 1.00000E+00 volume 1.13372E+06 ppm1 1.636 ppm2 0.739
ASSI {468} (( resid 76 and name HG )) ( resid 76 and name HD1#) 3.091 1.291 1.291 peak 7168 weight 1.00000E+00 volume 9.46892E+05 ppm1 1.641 ppm2 0.592
ASSI {469} (( resid 76 and name HG )) (( resid 77 and name HB1 )) 3.218 1.518 3.538 peak 7170 weight 1.00000E+00 volume 2.42993E+05 ppm1 1.641 ppm2 2.950 !2
ASSI {470} (( resid 76 and name HB1 )) ( resid 76 and name HD2#) 3.346 1.546 1.546 peak 9681 weight 1.00000E+00 volume 4.32090E+05 ppm1 1.293 ppm2 0.747
ASSI {471} (( resid 78 and name HB2 )) (( resid 77 and name HD22)) 3.412 1.712 3.752 peak 9677 weight 1.00000E+00 volume 1.18500E+05 ppm1 3.182 ppm2 7.274 !2
ASSI {472} (( resid 78 and name HB1 )) (( resid 78 and name HB2 )) 2.752 0.952 0.952 peak 3740 weight 1.00000E+00 volume 7.75440E+05 ppm1 3.171 ppm2 2.485
ASSI {473} (( resid 81 and name HB1 )) ( resid 79 and name HB# ) 3.276 1.576 4.556 peak 8528 weight 1.00000E+00 volume 1.88979E+05 ppm1 3.373 ppm2 1.871 !2
ASSI {474} (( resid 81 and name HB2 )) ( resid 79 and name HG# ) 3.344 1.644 3.014 peak 8531 weight 1.00000E+00 volume 1.55438E+05 ppm1 2.868 ppm2 1.654 !2
ASSI {475} ( resid 79 and name HB# ) ( resid 79 and name HD# ) 2.92 1.119 1.119 peak 10254 weight 1.00000E+00 volume 3.89133E+05 ppm1 1.879 ppm2 3.209
ASSI {476} ( resid 79 and name HG# ) ( resid 79 and name HD# ) 2.366 0.566 0.566 peak 11246 weight 1.00000E+00 volume 3.13414E+06 ppm1 1.661 ppm2 3.209
ASSI {477} ( resid 80 and name HD2#) ( resid 80 and name HD1#) 3.12 1.321 1.321 peak 5854 weight 1.00000E+00 volume 2.37480E+06 ppm1 1.194 ppm2 0.861
ASSI {478} ( resid 85 and name HB# ) (( resid 83 and name HB1 )) 3.984 2.284 3.673 peak 10844 weight 1.00000E+00 volume 1.59317E+05 ppm1 0.139 ppm2 3.651 !2
ASSI {479} ( resid 84 and name HG# ) (( resid 84 and name HB1 )) 2.808 1.007 1.007 peak 2236 weight 1.00000E+00 volume 6.11095E+05 ppm1 1.671 ppm2 1.312
ASSI {480} ( resid 84 and name HD# ) ( resid 84 and name HG# ) 2.942 1.143 1.143 peak 3885 weight 1.00000E+00 volume 3.78186E+05 ppm1 2.334 ppm2 1.298
ASSI {481} ( resid 85 and name HB# ) ( resid 86 and name HG2#) 4.155 2.355 2.355 peak 3962 weight 1.00000E+00 volume 2.68848E+05 ppm1 0.615 ppm2 0.149
ASSI {482} ( resid 86 and name HG1#) ( resid 87 and name HB# ) 3.85 2.05 2.05 peak 6085 weight 1.00000E+00 volume 1.83692E+05 ppm1 3.057 ppm2 0.715
ASSI {483} ( resid 88 and name HD1#) (( resid 87 and name HD2 )) 3.599 1.899 3.22 peak 2603 weight 1.00000E+00 volume 3.34216E+05 ppm1 0.734 ppm2 7.185 !2
ASSI {484} ( resid 88 and name HD1#) ( resid 87 and name HB# ) 3.37 1.57 1.57 peak 6560 weight 1.00000E+00 volume 5.65323E+05 ppm1 0.736 ppm2 3.055
ASSI {485} ( resid 88 and name HD2#) ( resid 87 and name HB# ) 3.733 2.033 2.673 peak 6561 weight 1.00000E+00 volume 2.25540E+05 ppm1 0.799 ppm2 3.066 !1
ASSI {486} (( resid 88 and name HB1 )) (( resid 88 and name HB2 )) 2.439 0.6395 0.6395 peak 3655 weight 1.00000E+00 volume 2.39211E+06 ppm1 1.606 ppm2 1.479
ASSI {487} (( resid 88 and name HB2 )) (( resid 89 and name HD2 )) 2.925 1.225 1.685 peak 3670 weight 1.00000E+00 volume 4.41977E+05 ppm1 1.472 ppm2 3.613 !1
ASSI {488} (( resid 88 and name HB1 )) (( resid 89 and name HD2 )) 3.008 1.208 1.208 peak 3672 weight 1.00000E+00 volume 3.48054E+05 ppm1 1.604 ppm2 3.615
ASSI {489} ( resid 88 and name HD2#) (( resid 88 and name HG )) 2.73 0.93 0.93 peak 4518 weight 1.00000E+00 volume 2.54328E+06 ppm1 1.596 ppm2 0.802
ASSI {490} (( resid 89 and name HD2 )) ( resid 88 and name HD1#) 2.946 1.246 2.636 peak 6563 weight 1.00000E+00 volume 1.76055E+06 ppm1 0.737 ppm2 3.615 !2
ASSI {491} (( resid 89 and name HD2 )) ( resid 88 and name HD2#) 3.232 1.532 2.182 peak 6564 weight 1.00000E+00 volume 7.88338E+05 ppm1 0.801 ppm2 3.631 !1
ASSI {492} (( resid 89 and name HD2 )) (( resid 89 and name HG2 )) 2.513 0.713 0.713 peak 1969 weight 1.00000E+00 volume 1.70561E+06 ppm1 1.905 ppm2 3.618
ASSI {493} (( resid 89 and name HD1 )) (( resid 89 and name HG2 )) 2.529 0.7285 0.7285 peak 1970 weight 1.00000E+00 volume 1.68331E+06 ppm1 1.904 ppm2 3.674
ASSI {494} (( resid 89 and name HD2 )) (( resid 89 and name HG1 )) 2.622 0.822 0.822 peak 1971 weight 1.00000E+00 volume 1.17262E+06 ppm1 1.822 ppm2 3.624
ASSI {495} (( resid 89 and name HD1 )) (( resid 89 and name HG1 )) 2.637 0.837 0.837 peak 1972 weight 1.00000E+00 volume 1.08484E+06 ppm1 1.821 ppm2 3.675
ASSI {496} (( resid 91 and name HA1 )) (( resid 89 and name HB2 )) 3.309 1.609 3.629 peak 2914 weight 1.00000E+00 volume 1.44081E+05 ppm1 3.887 ppm2 2.262 !2
ASSI {497} (( resid 89 and name HB2 )) (( resid 89 and name HG1 )) 2.633 0.833 0.833 peak 3803 weight 1.00000E+00 volume 1.16164E+06 ppm1 2.278 ppm2 1.834
ASSI {498} (( resid 89 and name HD2 )) (( resid 89 and name HB1 )) 2.914 1.114 1.114 peak 3816 weight 1.00000E+00 volume 5.01193E+05 ppm1 2.010 ppm2 3.622
ASSI {499} (( resid 89 and name HD1 )) (( resid 89 and name HB1 )) 2.928 1.127 1.127 peak 3817 weight 1.00000E+00 volume 4.64640E+05 ppm1 2.009 ppm2 3.673
ASSI {500} (( resid 89 and name HD2 )) (( resid 89 and name HB2 )) 2.927 1.127 1.127 peak 3818 weight 1.00000E+00 volume 4.76606E+05 ppm1 2.271 ppm2 3.622
ASSI {501} (( resid 89 and name HD1 )) (( resid 89 and name HB2 )) 2.856 1.055 1.055 peak 3819 weight 1.00000E+00 volume 5.76322E+05 ppm1 2.270 ppm2 3.682
ASSI {502} (( resid 89 and name HB2 )) (( resid 89 and name HG2 )) 2.529 0.7285 0.7285 peak 9021 weight 1.00000E+00 volume 1.68552E+06 ppm1 1.908 ppm2 2.249
ASSI {503} (( resid 89 and name HB1 )) (( resid 89 and name HG1 )) 2.387 0.587 0.587 peak 9704 weight 1.00000E+00 volume 2.88720E+06 ppm1 2.017 ppm2 1.838
ASSI {504} (( resid 93 and name HG1 )) ( resid 92 and name HA# ) 3.155 1.455 3.296 peak 4499 weight 1.00000E+00 volume 2.28797E+05 ppm1 2.233 ppm2 3.907 !2
ASSI {505} (( resid 95 and name HB2 )) (( resid 93 and name HE22)) 3.273 1.573 2.043 peak 2720 weight 1.00000E+00 volume 1.61238E+05 ppm1 1.551 ppm2 6.864 !1
ASSI {506} (( resid 93 and name HB1 )) (( resid 93 and name HG2 )) 2.449 0.649 0.649 peak 4482 weight 1.00000E+00 volume 2.48673E+06 ppm1 2.294 ppm2 1.982
ASSI {507} (( resid 93 and name HB2 )) (( resid 93 and name HG1 )) 2.516 0.716 0.716 peak 4484 weight 1.00000E+00 volume 1.76105E+06 ppm1 2.240 ppm2 1.793
ASSI {508} (( resid 93 and name HB2 )) (( resid 93 and name HG2 )) 2.504 0.704 0.704 peak 4485 weight 1.00000E+00 volume 2.05965E+06 ppm1 2.287 ppm2 1.792
ASSI {509} (( resid 95 and name HB2 )) (( resid 93 and name HG2 )) 3.01 1.31 1.83 peak 4487 weight 1.00000E+00 volume 3.80411E+05 ppm1 2.288 ppm2 1.555 !1
ASSI {510} (( resid 93 and name HB1 )) (( resid 93 and name HB2 )) 2.313 0.5135 0.5135 peak 6915 weight 1.00000E+00 volume 3.79754E+06 ppm1 1.783 ppm2 1.958
ASSI {511} (( resid 93 and name HB1 )) (( resid 93 and name HG1 )) 2.463 0.6635 0.6635 peak 6917 weight 1.00000E+00 volume 2.09270E+06 ppm1 1.966 ppm2 2.240
ASSI {512} (( resid 94 and name HB2 )) ( resid 94 and name HD# ) 3.142 1.342 1.342 peak 6593 weight 1.00000E+00 volume 5.29789E+05 ppm1 2.716 ppm2 6.644
ASSI {513} (( resid 95 and name HB2 )) (( resid 95 and name HD1 )) 3.000 1.300 1.300 peak 2080 weight 1.00000E+00 volume 1.80208E+08 ppm1 1.692 ppm2 1.535
OR {513} (( resid 95 and name HD1 )) (( resid 95 and name HD2 ))
ASSI {514} ( resid 95 and name HG# ) (( resid 95 and name HD2 )) 2.513 0.713 0.713 peak 2082 weight 1.00000E+00 volume 1.57095E+06 ppm1 1.545 ppm2 1.269
ASSI {515} (( resid 95 and name HD2 )) (( resid 95 and name HE2 )) 2.701 0.901 0.901 peak 2089 weight 1.00000E+00 volume 7.69591E+05 ppm1 1.539 ppm2 2.926
ASSI {516} ( resid 95 and name HG# ) ( resid 96 and name HG2#) 3.944 2.144 2.144 peak 2401 weight 1.00000E+00 volume 9.67575E+04 ppm1 1.268 ppm2 -0.438
ASSI {517} (( resid 95 and name HB1 )) (( resid 95 and name HB2 )) 2.53 0.7295 0.7295 peak 2686 weight 1.00000E+00 volume 1.66743E+06 ppm1 2.081 ppm2 1.548
OR {517} (( resid 95 and name HB1 )) (( resid 95 and name HD2 ))
ASSI {518} (( resid 95 and name HD1 )) (( resid 95 and name HE2 )) 2.605 0.805 0.805 peak 4787 weight 1.00000E+00 volume 1.31086E+06 ppm1 2.925 ppm2 1.686
ASSI {519} (( resid 95 and name HD2 )) (( resid 95 and name HE1 )) 2.503 0.703 0.703 peak 4788 weight 1.00000E+00 volume 1.91149E+06 ppm1 2.761 ppm2 1.520
OR {519} (( resid 95 and name HB2 )) (( resid 95 and name HE1 ))
ASSI {520} ( resid 95 and name HG# ) (( resid 95 and name HE1 )) 2.712 0.9125 0.9125 peak 4790 weight 1.00000E+00 volume 9.16841E+05 ppm1 2.761 ppm2 1.270
ASSI {521} ( resid 95 and name HG# ) (( resid 95 and name HE2 )) 2.708 0.9085 0.9085 peak 4791 weight 1.00000E+00 volume 8.27835E+05 ppm1 2.927 ppm2 1.275
ASSI {522} (( resid 95 and name HE1 )) (( resid 95 and name HE2 )) 2.216 0.4165 0.4165 peak 4794 weight 1.00000E+00 volume 6.40558E+06 ppm1 2.767 ppm2 2.919
ASSI {523} (( resid 95 and name HB1 )) (( resid 95 and name HE2 )) 2.562 0.862 1.933 peak 6600 weight 1.00000E+00 volume 1.40852E+06 ppm1 2.068 ppm2 2.946 !1
ASSI {524} (( resid 95 and name HB2 )) ( resid 96 and name HG2#) 4.073 2.273 2.273 peak 9320 weight 1.00000E+00 volume 1.12389E+05 ppm1 1.554 ppm2 -0.452
ASSI {525} (( resid 95 and name HB2 )) (( resid 95 and name HE2 )) 3.119 1.319 1.319 peak 9322 weight 1.00000E+00 volume 2.74857E+05 ppm1 1.551 ppm2 2.926
ASSI {526} ( resid 96 and name HG2#) (( resid 98 and name HG11)) 4.192 2.392 2.392 peak 3872 weight 1.00000E+00 volume 1.46010E+05 ppm1 1.360 ppm2 -0.423
ASSI {527} ( resid 96 and name HG2#) (( resid 96 and name HB )) 3.0 1.2 1.2 peak 5804 weight 1.00000E+00 volume 1.22718E+06 ppm1 -0.436 ppm2 0.048
ASSI {528} ( resid 96 and name HG2#) (( resid 96 and name HG12)) 3.083 1.283 1.283 peak 5805 weight 1.00000E+00 volume 9.94504E+05 ppm1 -0.437 ppm2 0.153
ASSI {529} ( resid 96 and name HG2#) ( resid 98 and name HG2#) 3.682 1.882 1.882 peak 5806 weight 1.00000E+00 volume 7.18120E+05 ppm1 -0.437 ppm2 0.411
ASSI {530} (( resid 96 and name HG11)) (( resid 96 and name HG12)) 2.883 1.083 1.083 peak 6672 weight 1.00000E+00 volume 5.01821E+05 ppm1 0.904 ppm2 0.143
ASSI {531} ( resid 96 and name HG2#) (( resid 96 and name HG11)) 3.619 1.818 1.818 peak 6677 weight 1.00000E+00 volume 3.02360E+05 ppm1 0.901 ppm2 -0.426
ASSI {532} (( resid 96 and name HG11)) ( resid 98 and name HG2#) 3.862 2.062 2.062 peak 6679 weight 1.00000E+00 volume 1.25855E+05 ppm1 0.901 ppm2 0.441
ASSI {533} (( resid 96 and name HG12)) (( resid 98 and name HG11)) 3.469 1.769 2.569 peak 6683 weight 1.00000E+00 volume 1.46198E+05 ppm1 0.152 ppm2 1.380 !1
ASSI {534} (( resid 96 and name HG12)) (( resid 96 and name HB )) 3.067 1.267 1.267 peak 7716 weight 1.00000E+00 volume 3.16419E+05 ppm1 0.043 ppm2 0.152
ASSI {535} (( resid 96 and name HG11)) (( resid 96 and name HB )) 3.067 1.267 1.267 peak 7720 weight 1.00000E+00 volume 2.46245E+05 ppm1 0.048 ppm2 0.890
ASSI {536} ( resid 96 and name HG2#) ( resid 96 and name HD1#) 2.987 1.188 1.188 peak 8596 weight 1.00000E+00 volume 3.80979E+06 ppm1 -0.563 ppm2 -0.434
ASSI {537} ( resid 96 and name HD1#) (( resid 96 and name HB )) 3.006 1.207 1.207 peak 8599 weight 1.00000E+00 volume 1.13481E+06 ppm1 -0.561 ppm2 0.043
ASSI {538} (( resid 96 and name HG12)) ( resid 96 and name HD1#) 2.949 1.149 1.149 peak 8600 weight 1.00000E+00 volume 1.41032E+06 ppm1 -0.559 ppm2 0.152
ASSI {539} (( resid 97 and name HB1 )) ( resid 97 and name HG# ) 2.849 1.049 1.049 peak 2330 weight 1.00000E+00 volume 4.95014E+05 ppm1 1.483 ppm2 2.181
ASSI {540} (( resid 98 and name HG12)) ( resid 98 and name HD1#) 3.312 1.512 1.512 peak 3869 weight 1.00000E+00 volume 4.89411E+05 ppm1 0.720 ppm2 0.296
ASSI {541} (( resid 98 and name HG12)) ( resid 98 and name HG2#) 3.625 1.825 1.825 peak 3871 weight 1.00000E+00 volume 2.37076E+05 ppm1 0.724 ppm2 0.423
ASSI {542} (( resid 98 and name HG11)) (( resid 98 and name HG12)) 2.688 0.888 0.888 peak 3873 weight 1.00000E+00 volume 1.00474E+06 ppm1 0.724 ppm2 1.367
ASSI {543} (( resid 98 and name HB )) ( resid 98 and name HG2#) 3.029 1.229 1.229 peak 6780 weight 1.00000E+00 volume 9.79647E+05 ppm1 1.697 ppm2 0.422
ASSI {544} (( resid 98 and name HG11)) ( resid 98 and name HG2#) 3.129 1.329 1.329 peak 8474 weight 1.00000E+00 volume 8.84962E+05 ppm1 0.421 ppm2 1.378
ASSI {545} (( resid 98 and name HG11)) ( resid 98 and name HD1#) 2.963 1.163 1.163 peak 10567 weight 1.00000E+00 volume 1.41922E+06 ppm1 0.304 ppm2 1.383
ASSI {546} (( resid 100 and name HG2 )) (( resid 107 and name HB1 )) 3.396 1.696 2.695 peak 5458 weight 1.00000E+00 volume 1.15228E+05 ppm1 1.859 ppm2 2.702 !1
ASSI {547} (( resid 100 and name HB2 )) (( resid 100 and name HG2 )) 2.821 1.021 1.021 peak 5469 weight 1.00000E+00 volume 6.35399E+05 ppm1 2.311 ppm2 2.679
ASSI {548} (( resid 101 and name HB1 )) (( resid 100 and name HB1 )) 3.042 1.342 3.001 peak 5470 weight 1.00000E+00 volume 2.65534E+05 ppm1 2.458 ppm2 1.476 !1
ASSI {549} (( resid 100 and name HB1 )) (( resid 101 and name HG1 )) 2.941 1.14 1.14 peak 5471 weight 1.00000E+00 volume 3.32843E+05 ppm1 2.452 ppm2 1.181
ASSI {550} (( resid 100 and name HG1 )) (( resid 101 and name HG1 )) 3.04 1.34 2.07 peak 7213 weight 1.00000E+00 volume 2.67481E+05 ppm1 1.181 ppm2 2.352 !1
ASSI {551} (( resid 100 and name HG2 )) (( resid 101 and name HG1 )) 3.288 1.488 1.488 peak 7216 weight 1.00000E+00 volume 1.27480E+05 ppm1 1.186 ppm2 2.701
ASSI {552} (( resid 106 and name HA2 )) (( resid 100 and name HG2 )) 3.328 1.628 2.288 peak 7343 weight 1.00000E+00 volume 1.28509E+05 ppm1 3.858 ppm2 2.681 !1
ASSI {553} (( resid 100 and name HB2 )) (( resid 106 and name HA1 )) 3.087 1.287 1.287 peak 7345 weight 1.00000E+00 volume 3.08100E+05 ppm1 4.106 ppm2 2.323
ASSI {554} (( resid 106 and name HA2 )) (( resid 100 and name HG1 )) 2.949 1.249 4.109 peak 7348 weight 1.00000E+00 volume 3.55057E+05 ppm1 3.854 ppm2 2.329 !3
ASSI {555} (( resid 100 and name HG2 )) (( resid 124 and name HB2 )) 3.136 1.436 3.626 peak 7391 weight 1.00000E+00 volume 2.78255E+05 ppm1 2.695 ppm2 2.163 !3
ASSI {556} (( resid 106 and name HA1 )) (( resid 100 and name HG1 )) 3.381 1.681 2.021 peak 7400 weight 1.00000E+00 volume 1.74231E+05 ppm1 2.347 ppm2 4.088 !1
ASSI {557} (( resid 106 and name HA1 )) (( resid 100 and name HG2 )) 3.567 1.768 1.768 peak 7401 weight 1.00000E+00 volume 1.30528E+05 ppm1 2.693 ppm2 4.106
ASSI {558} (( resid 100 and name HB2 )) ( resid 124 and name HE# ) 2.869 1.069 1.069 peak 8820 weight 1.00000E+00 volume 3.09221E+06 ppm1 2.030 ppm2 2.313
ASSI {559} (( resid 100 and name HG2 )) ( resid 124 and name HE# ) 3.054 1.354 1.774 peak 8829 weight 1.00000E+00 volume 1.69256E+06 ppm1 2.030 ppm2 2.700 !1
ASSI {560} (( resid 128 and name HB1 )) (( resid 101 and name HG1 )) 3.489 1.789 4.238 peak 2369 weight 1.00000E+00 volume 1.30954E+05 ppm1 2.449 ppm2 1.173 !3
ASSI {561} (( resid 101 and name HB2 )) (( resid 128 and name HB2 )) 3.658 1.858 1.858 peak 2535 weight 1.00000E+00 volume 9.25690E+04 ppm1 3.150 ppm2 1.789
ASSI {562} ( resid 127 and name HG2#) (( resid 101 and name HG2 )) 2.941 1.241 5.111 peak 3119 weight 1.00000E+00 volume 1.28924E+06 ppm1 1.010 ppm2 1.283 !2
ASSI {563} (( resid 101 and name HD2 )) ( resid 101 and name HE# ) 2.547 0.7475 0.7475 peak 3536 weight 1.00000E+00 volume 1.72293E+06 ppm1 1.460 ppm2 2.908
ASSI {564} (( resid 101 and name HD2 )) ( resid 99 and name HB# ) 3.539 1.839 2.739 peak 3537 weight 1.00000E+00 volume 1.34550E+05 ppm1 1.450 ppm2 3.388 !1
ASSI {565} (( resid 101 and name HB2 )) (( resid 102 and name HA1 )) 3.492 1.792 2.232 peak 4375 weight 1.00000E+00 volume 1.49884E+05 ppm1 3.777 ppm2 1.797 !1
ASSI {566} (( resid 105 and name HB2 )) ( resid 101 and name HE# ) 3.126 1.326 1.326 peak 4422 weight 1.00000E+00 volume 3.06044E+05 ppm1 3.782 ppm2 2.927
ASSI {567} (( resid 105 and name HB1 )) ( resid 101 and name HE# ) 3.167 1.367 1.367 peak 4423 weight 1.00000E+00 volume 2.53848E+05 ppm1 3.748 ppm2 2.928
ASSI {568} (( resid 101 and name HB2 )) (( resid 105 and name HB1 )) 2.844 1.044 1.044 peak 4429 weight 1.00000E+00 volume 6.23889E+05 ppm1 3.745 ppm2 1.786
ASSI {569} (( resid 101 and name HB2 )) (( resid 105 and name HB2 )) 2.869 1.069 1.069 peak 4430 weight 1.00000E+00 volume 5.34958E+05 ppm1 3.782 ppm2 1.784
ASSI {570} (( resid 101 and name HD2 )) (( resid 105 and name HB2 )) 2.655 0.8545 0.8545 peak 4433 weight 1.00000E+00 volume 1.01461E+06 ppm1 3.784 ppm2 1.473
OR {570} (( resid 101 and name HB1 )) (( resid 105 and name HB2 ))
ASSI {571} (( resid 101 and name HD2 )) (( resid 105 and name HB1 )) 2.747 0.947 0.947 peak 4434 weight 1.00000E+00 volume 7.48596E+05 ppm1 3.744 ppm2 1.473
OR {571} (( resid 101 and name HB1 )) (( resid 105 and name HB1 ))
ASSI {572} (( resid 105 and name HB2 )) (( resid 101 and name HG2 )) 3.106 1.406 2.186 peak 4435 weight 1.00000E+00 volume 3.29880E+05 ppm1 3.776 ppm2 1.289 !1
ASSI {573} (( resid 105 and name HB2 )) (( resid 101 and name HG1 )) 3.25 1.45 1.45 peak 4436 weight 1.00000E+00 volume 2.18677E+05 ppm1 3.771 ppm2 1.173
ASSI {574} (( resid 101 and name HD1 )) (( resid 101 and name HG1 )) 2.635 0.835 0.835 peak 5177 weight 1.00000E+00 volume 1.21302E+06 ppm1 1.614 ppm2 1.169
ASSI {575} (( resid 101 and name HD1 )) ( resid 99 and name HB# ) 3.303 1.603 3.812 peak 5181 weight 1.00000E+00 volume 2.02884E+05 ppm1 1.605 ppm2 3.386 !3
ASSI {576} (( resid 101 and name HD1 )) (( resid 105 and name HB1 )) 3.094 1.294 1.294 peak 5182 weight 1.00000E+00 volume 2.36052E+05 ppm1 1.620 ppm2 3.756
ASSI {577} (( resid 101 and name HB2 )) ( resid 108 and name HB# ) 2.581 0.881 5.341 peak 6820 weight 1.00000E+00 volume 1.29205E+06 ppm1 1.512 ppm2 1.780 !1
ASSI {578} (( resid 101 and name HD2 )) (( resid 101 and name HG1 )) 2.661 0.8615 0.8615 peak 7209 weight 1.00000E+00 volume 9.62367E+05 ppm1 1.183 ppm2 1.473
OR {578} (( resid 101 and name HB1 )) (( resid 101 and name HG1 ))
ASSI {579} (( resid 101 and name HB2 )) (( resid 101 and name HG2 )) 2.739 0.939 0.939 peak 7211 weight 1.00000E+00 volume 7.81769E+05 ppm1 1.297 ppm2 1.785
ASSI {580} (( resid 101 and name HG1 )) ( resid 101 and name HE# ) 2.894 1.094 1.094 peak 7217 weight 1.00000E+00 volume 5.16864E+05 ppm1 1.188 ppm2 2.918
ASSI {581} (( resid 101 and name HG2 )) ( resid 101 and name HE# ) 2.877 1.077 1.077 peak 7218 weight 1.00000E+00 volume 5.56817E+05 ppm1 1.296 ppm2 2.915
ASSI {582} (( resid 101 and name HB1 )) (( resid 101 and name HB2 )) 2.572 0.772 0.772 peak 7281 weight 1.00000E+00 volume 1.35481E+06 ppm1 1.787 ppm2 1.482
ASSI {583} (( resid 101 and name HB2 )) (( resid 101 and name HG1 )) 2.902 1.102 1.102 peak 7283 weight 1.00000E+00 volume 5.26970E+05 ppm1 1.784 ppm2 1.176
ASSI {584} (( resid 101 and name HB1 )) ( resid 101 and name HE# ) 3.396 1.596 1.596 peak 7287 weight 1.00000E+00 volume 1.49321E+05 ppm1 1.468 ppm2 2.919
ASSI {585} (( resid 101 and name HB2 )) ( resid 101 and name HE# ) 3.256 1.456 1.456 peak 7288 weight 1.00000E+00 volume 1.98433E+05 ppm1 1.785 ppm2 2.916
ASSI {586} (( resid 101 and name HB1 )) ( resid 99 and name HB# ) 3.665 1.865 1.865 peak 7290 weight 1.00000E+00 volume 1.07869E+05 ppm1 1.469 ppm2 3.385
ASSI {587} (( resid 106 and name HA1 )) ( resid 101 and name HE# ) 3.526 1.726 1.726 peak 7341 weight 1.00000E+00 volume 8.10141E+04 ppm1 4.103 ppm2 2.921
ASSI {588} (( resid 106 and name HA2 )) ( resid 101 and name HE# ) 3.237 1.437 1.437 peak 7342 weight 1.00000E+00 volume 1.69164E+05 ppm1 3.854 ppm2 2.914
ASSI {589} (( resid 101 and name HB1 )) (( resid 106 and name HA2 )) 2.934 1.234 3.874 peak 7353 weight 1.00000E+00 volume 4.63915E+05 ppm1 3.852 ppm2 1.477 !3
ASSI {590} (( resid 101 and name HB1 )) (( resid 106 and name HA1 )) 3.222 1.522 2.302 peak 7354 weight 1.00000E+00 volume 1.66356E+05 ppm1 4.102 ppm2 1.471 !1
ASSI {591} (( resid 106 and name HA1 )) (( resid 101 and name HG1 )) 3.334 1.534 1.534 peak 7355 weight 1.00000E+00 volume 1.88429E+05 ppm1 4.109 ppm2 1.185
ASSI {592} (( resid 101 and name HG2 )) ( resid 124 and name HE# ) 3.029 1.329 4.499 peak 8823 weight 1.00000E+00 volume 1.83962E+06 ppm1 2.030 ppm2 1.291 !4
ASSI {593} (( resid 128 and name HB2 )) (( resid 101 and name HG2 )) 3.577 1.877 2.717 peak 9273 weight 1.00000E+00 volume 1.07897E+05 ppm1 3.137 ppm2 1.296 !1
ASSI {594} (( resid 101 and name HB1 )) (( resid 102 and name HA2 )) 3.103 1.403 2.252 peak 10933 weight 1.00000E+00 volume 2.63175E+05 ppm1 1.476 ppm2 3.833 !1
ASSI {595} (( resid 105 and name HB1 )) (( resid 103 and name HB2 )) 3.214 1.514 4.144 peak 4425 weight 1.00000E+00 volume 2.35466E+05 ppm1 3.750 ppm2 2.601 !3
ASSI {596} (( resid 105 and name HB2 )) (( resid 103 and name HB1 )) 3.304 1.604 3.364 peak 4426 weight 1.00000E+00 volume 1.79245E+05 ppm1 3.772 ppm2 2.396 !1
ASSI {597} (( resid 103 and name HB1 )) (( resid 103 and name HB2 )) 2.31 0.5105 0.5105 peak 5313 weight 1.00000E+00 volume 4.23274E+06 ppm1 2.606 ppm2 2.403
ASSI {598} (( resid 103 and name HB1 )) ( resid 104 and name HD# ) 3.515 1.815 2.435 peak 5323 weight 1.00000E+00 volume 1.55383E+05 ppm1 2.381 ppm2 6.594 !1
ASSI {599} (( resid 103 and name HB2 )) ( resid 104 and name HD# ) 3.682 1.982 3.042 peak 5324 weight 1.00000E+00 volume 1.33881E+05 ppm1 2.605 ppm2 6.604 !1
ASSI {600} (( resid 104 and name HB2 )) (( resid 103 and name HB1 )) 2.939 1.239 2.179 peak 6888 weight 1.00000E+00 volume 4.90264E+05 ppm1 2.068 ppm2 2.399 !1
ASSI {601} ( resid 131 and name HD# ) (( resid 104 and name HB1 )) 2.955 1.255 3.275 peak 6883 weight 1.00000E+00 volume 4.08140E+05 ppm1 2.954 ppm2 1.716 !2
OR {601} (( resid 131 and name HB2 )) (( resid 104 and name HB1 ))
ASSI {602} ( resid 131 and name HG# ) (( resid 104 and name HB2 )) 2.59 0.89 4.71 peak 6885 weight 1.00000E+00 volume 1.18617E+06 ppm1 2.079 ppm2 1.533 !3
ASSI {603} (( resid 104 and name HB1 )) (( resid 104 and name HB2 )) 2.557 0.7565 0.7565 peak 6889 weight 1.00000E+00 volume 1.49509E+06 ppm1 2.080 ppm2 2.950
ASSI {604} (( resid 104 and name HB1 )) ( resid 99 and name HB# ) 3.577 1.777 1.777 peak 6890 weight 1.00000E+00 volume 1.21820E+05 ppm1 2.957 ppm2 3.374
ASSI {605} ( resid 104 and name HE# ) (( resid 104 and name HB2 )) 3.298 1.498 1.498 peak 6893 weight 1.00000E+00 volume 3.04008E+05 ppm1 2.076 ppm2 7.221
ASSI {606} (( resid 105 and name HB2 )) (( resid 107 and name HB1 )) 2.853 1.153 6.873 peak 4428 weight 1.00000E+00 volume 5.16364E+05 ppm1 3.781 ppm2 1.837 !2
ASSI {607} (( resid 106 and name HA1 )) (( resid 106 and name HA2 )) 2.509 0.7085 0.7085 peak 7340 weight 1.00000E+00 volume 1.69102E+06 ppm1 3.857 ppm2 4.102
ASSI {608} (( resid 106 and name HA2 )) (( resid 107 and name HB1 )) 3.067 1.367 2.287 peak 7352 weight 1.00000E+00 volume 2.42384E+05 ppm1 3.852 ppm2 1.856 !1
OR {608} (( resid 106 and name HA2 )) (( resid 107 and name HG2 ))
ASSI {609} (( resid 107 and name HB1 )) ( resid 124 and name HE# ) 2.747 1.047 1.987 peak 5455 weight 1.00000E+00 volume 2.32491E+06 ppm1 1.859 ppm2 2.044 !1
ASSI {610} ( resid 109 and name HE# ) (( resid 107 and name HB1 )) 3.559 1.759 1.759 peak 5464 weight 1.00000E+00 volume 2.02206E+05 ppm1 1.862 ppm2 6.949
ASSI {611} (( resid 107 and name HG2 )) ( resid 98 and name HD1#) 3.649 1.949 3.849 peak 6198 weight 1.00000E+00 volume 2.73563E+05 ppm1 0.305 ppm2 1.847 !2
ASSI {612} (( resid 108 and name HG1 )) ( resid 96 and name HG2#) 2.777 1.077 5.137 peak 5811 weight 1.00000E+00 volume 2.55373E+06 ppm1 -0.436 ppm2 1.465 !3
ASSI {613} ( resid 96 and name HG2#) ( resid 108 and name HE# ) 4.47 2.67 2.67 peak 5814 weight 1.00000E+00 volume 1.97951E+05 ppm1 -0.437 ppm2 1.803
ASSI {614} (( resid 108 and name HG1 )) ( resid 108 and name HE# ) 2.597 0.797 0.797 peak 6487 weight 1.00000E+00 volume 5.20187E+06 ppm1 1.788 ppm2 1.440
ASSI {615} ( resid 109 and name HD# ) ( resid 108 and name HE# ) 3.667 1.967 2.577 peak 6498 weight 1.00000E+00 volume 5.93651E+05 ppm1 1.794 ppm2 6.989 !1
ASSI {616} (( resid 97 and name HE21)) ( resid 108 and name HE# ) 3.238 1.438 1.438 peak 6500 weight 1.00000E+00 volume 6.76603E+05 ppm1 1.788 ppm2 7.892
ASSI {617} (( resid 108 and name HG2 )) ( resid 108 and name HE# ) 3.037 1.236 1.236 peak 11157 weight 1.00000E+00 volume 1.03782E+06 ppm1 1.411 ppm2 1.781
ASSI {618} ( resid 118 and name HG2#) ( resid 109 and name HE# ) 3.556 1.856 2.676 peak 3143 weight 1.00000E+00 volume 5.35235E+05 ppm1 1.009 ppm2 6.927 !1
ASSI {619} (( resid 109 and name HB1 )) ( resid 122 and name HE# ) 3.746 1.946 1.946 peak 4461 weight 1.00000E+00 volume 1.35221E+05 ppm1 2.607 ppm2 7.341
ASSI {620} (( resid 122 and name HB2 )) ( resid 109 and name HE# ) 3.492 1.692 1.692 peak 6112 weight 1.00000E+00 volume 1.64727E+05 ppm1 2.375 ppm2 6.949
ASSI {621} (( resid 98 and name HB )) ( resid 109 and name HD# ) 3.756 1.956 1.956 peak 6785 weight 1.00000E+00 volume 1.18407E+05 ppm1 1.701 ppm2 7.018
ASSI {622} (( resid 124 and name HB2 )) ( resid 109 and name HE# ) 3.638 1.838 1.838 peak 7197 weight 1.00000E+00 volume 1.69666E+05 ppm1 2.192 ppm2 6.933
ASSI {623} (( resid 124 and name HB1 )) ( resid 109 and name HE# ) 3.537 1.736 1.736 peak 7198 weight 1.00000E+00 volume 2.35073E+05 ppm1 1.721 ppm2 6.930
ASSI {624} (( resid 124 and name HG1 )) ( resid 109 and name HE# ) 3.105 1.405 2.095 peak 7817 weight 1.00000E+00 volume 5.12134E+05 ppm1 2.573 ppm2 6.950 !1
ASSI {625} (( resid 124 and name HG2 )) ( resid 109 and name HE# ) 3.142 1.342 1.342 peak 7818 weight 1.00000E+00 volume 5.73635E+05 ppm1 2.546 ppm2 6.949
ASSI {626} (( resid 109 and name HB1 )) ( resid 98 and name HG2#) 4.018 2.217 2.217 peak 8480 weight 1.00000E+00 volume 1.25237E+05 ppm1 0.420 ppm2 2.609
ASSI {627} ( resid 109 and name HD# ) ( resid 98 and name HG2#) 3.682 1.882 1.882 peak 8494 weight 1.00000E+00 volume 5.15790E+05 ppm1 0.418 ppm2 7.020
ASSI {628} ( resid 109 and name HE# ) ( resid 124 and name HE# ) 3.026 1.226 1.226 peak 8842 weight 1.00000E+00 volume 3.65954E+06 ppm1 2.029 ppm2 6.952
ASSI {629} ( resid 109 and name HD# ) ( resid 124 and name HE# ) 3.073 1.273 1.273 peak 8843 weight 1.00000E+00 volume 3.15268E+06 ppm1 2.031 ppm2 7.016
ASSI {630} (( resid 109 and name HB2 )) ( resid 98 and name HD1#) 3.7 1.9 1.9 peak 9075 weight 1.00000E+00 volume 2.03743E+05 ppm1 1.714 ppm2 0.317
ASSI {631} (( resid 109 and name HB1 )) (( resid 121 and name HG1 )) 3.429 1.729 3.699 peak 9595 weight 1.00000E+00 volume 1.51999E+05 ppm1 2.598 ppm2 1.192 !2
ASSI {632} (( resid 110 and name HG1 )) (( resid 110 and name HB2 )) 2.724 0.9245 0.9245 peak 7772 weight 1.00000E+00 volume 8.03991E+05 ppm1 2.081 ppm2 1.892
ASSI {633} (( resid 110 and name HG2 )) (( resid 110 and name HB2 )) 2.698 0.898 0.898 peak 7773 weight 1.00000E+00 volume 8.03045E+05 ppm1 2.022 ppm2 1.891
ASSI {634} (( resid 110 and name HG1 )) ( resid 95 and name HG# ) 3.2 1.5 1.981 peak 7778 weight 1.00000E+00 volume 2.22335E+05 ppm1 2.086 ppm2 1.266 !1
ASSI {635} (( resid 110 and name HG2 )) ( resid 95 and name HG# ) 3.144 1.444 1.954 peak 7779 weight 1.00000E+00 volume 2.18522E+05 ppm1 2.012 ppm2 1.266 !1
ASSI {636} (( resid 110 and name HG1 )) ( resid 97 and name HG# ) 2.728 1.028 1.547 peak 7782 weight 1.00000E+00 volume 7.91783E+05 ppm1 2.078 ppm2 2.186 !1
ASSI {637} (( resid 110 and name HG2 )) (( resid 95 and name HE1 )) 3.567 1.867 2.788 peak 7784 weight 1.00000E+00 volume 7.49970E+04 ppm1 2.014 ppm2 2.754 !1
ASSI {638} ( resid 111 and name HG2#) ( resid 173 and name HE# ) 3.132 1.432 3.392 peak 1946 weight 1.00000E+00 volume 1.85246E+06 ppm1 1.477 ppm2 7.241 !2
ASSI {639} (( resid 111 and name HB )) (( resid 122 and name HZ )) 2.908 1.208 1.658 peak 7540 weight 1.00000E+00 volume 4.88892E+05 ppm1 4.397 ppm2 7.161 !1
ASSI {640} (( resid 111 and name HB )) ( resid 122 and name HE# ) 3.389 1.589 1.589 peak 11010 weight 1.00000E+00 volume 3.24105E+05 ppm1 4.410 ppm2 7.348
ASSI {641} (( resid 112 and name HB )) (( resid 93 and name HG1 )) 3.432 1.632 1.632 peak 4506 weight 1.00000E+00 volume 1.25036E+05 ppm1 2.228 ppm2 4.968
ASSI {642} (( resid 112 and name HB )) (( resid 93 and name HG2 )) 3.374 1.674 2.704 peak 4507 weight 1.00000E+00 volume 1.21244E+05 ppm1 2.279 ppm2 4.971 !1
ASSI {643} ( resid 96 and name HG2#) ( resid 112 and name HG2#) 4.764 2.965 2.965 peak 6840 weight 1.00000E+00 volume 7.82330E+04 ppm1 1.495 ppm2 -0.435
ASSI {644} (( resid 95 and name HE2 )) ( resid 112 and name HG2#) 3.192 1.492 3.132 peak 6846 weight 1.00000E+00 volume 8.33397E+05 ppm1 1.500 ppm2 2.942 !2
ASSI {645} (( resid 112 and name HB )) ( resid 112 and name HG2#) 2.622 0.822 0.822 peak 6847 weight 1.00000E+00 volume 4.52438E+06 ppm1 1.500 ppm2 4.980
ASSI {646} (( resid 137 and name HH2 )) ( resid 112 and name HG2#) 3.78 1.98 1.98 peak 6855 weight 1.00000E+00 volume 1.58522E+05 ppm1 1.498 ppm2 6.892
ASSI {647} (( resid 112 and name HB )) (( resid 113 and name HG2 )) 3.11 1.41 4.61 peak 7301 weight 1.00000E+00 volume 2.70753E+05 ppm1 4.961 ppm2 2.327 !3
ASSI {648} (( resid 112 and name HB )) (( resid 95 and name HB2 )) 2.915 1.115 1.115 peak 9328 weight 1.00000E+00 volume 4.68452E+05 ppm1 1.549 ppm2 4.944
ASSI {649} (( resid 113 and name HG1 )) (( resid 113 and name HG2 )) 2.171 0.371 0.371 peak 4899 weight 1.00000E+00 volume 8.45360E+06 ppm1 2.345 ppm2 2.472
ASSI {650} (( resid 113 and name HB2 )) (( resid 113 and name HG1 )) 2.585 0.785 0.785 peak 4900 weight 1.00000E+00 volume 1.56668E+06 ppm1 2.464 ppm2 1.924
ASSI {651} (( resid 113 and name HB2 )) (( resid 113 and name HG2 )) 2.511 0.7115 0.7115 peak 4901 weight 1.00000E+00 volume 1.80276E+06 ppm1 2.337 ppm2 1.929
ASSI {652} (( resid 113 and name HB1 )) ( resid 96 and name HD1#) 3.802 2.102 5.882 peak 8609 weight 1.00000E+00 volume 1.87803E+05 ppm1 -0.559 ppm2 2.346 !2
ASSI {653} (( resid 114 and name HB1 )) (( resid 114 and name HB2 )) 2.585 0.785 0.785 peak 2916 weight 1.00000E+00 volume 1.36084E+06 ppm1 3.313 ppm2 2.550
ASSI {654} (( resid 174 and name HB1 )) (( resid 114 and name HB1 )) 3.138 1.337 1.337 peak 2918 weight 1.00000E+00 volume 2.38485E+05 ppm1 2.541 ppm2 1.735
ASSI {655} (( resid 174 and name HB1 )) (( resid 114 and name HB2 )) 3.248 1.449 1.449 peak 2921 weight 1.00000E+00 volume 1.52504E+05 ppm1 3.309 ppm2 1.733
ASSI {656} ( resid 145 and name HD# ) (( resid 114 and name HB2 )) 3.479 1.679 1.679 peak 2935 weight 1.00000E+00 volume 1.98573E+05 ppm1 3.310 ppm2 6.710
OR {656} ( resid 145 and name HE# ) (( resid 114 and name HB2 ))
ASSI {657} (( resid 114 and name HB1 )) (( resid 174 and name HG1 )) 3.288 1.588 3.878 peak 7563 weight 1.00000E+00 volume 1.25924E+05 ppm1 1.548 ppm2 2.564 !3
ASSI {658} (( resid 115 and name HB1 )) (( resid 114 and name HB1 )) 3.35 1.65 4.42 peak 8774 weight 1.00000E+00 volume 1.72009E+05 ppm1 1.034 ppm2 2.551 !2
ASSI {659} (( resid 115 and name HB2 )) (( resid 114 and name HB1 )) 3.174 1.474 3.664 peak 11506 weight 1.00000E+00 volume 2.30216E+05 ppm1 2.360 ppm2 2.557 !1
ASSI {660} (( resid 115 and name HB1 )) (( resid 116 and name HD1 )) 3.623 1.824 1.824 peak 8777 weight 1.00000E+00 volume 1.31708E+05 ppm1 1.031 ppm2 3.470
ASSI {661} (( resid 115 and name HB1 )) (( resid 118 and name HB )) 2.707 1.007 3.507 peak 9635 weight 1.00000E+00 volume 9.11814E+05 ppm1 1.794 ppm2 1.050 !2
ASSI {662} (( resid 115 and name HB2 )) ( resid 118 and name HD1#) 4.437 2.637 2.637 peak 11500 weight 1.00000E+00 volume 7.80571E+04 ppm1 2.352 ppm2 0.667
ASSI {663} (( resid 115 and name HB2 )) (( resid 116 and name HD1 )) 3.575 1.776 1.776 peak 11507 weight 1.00000E+00 volume 1.07672E+05 ppm1 2.354 ppm2 3.471
ASSI {664} (( resid 115 and name HB1 )) (( resid 173 and name HB1 )) 3.833 2.133 2.854 peak 11509 weight 1.00000E+00 volume 9.38027E+04 ppm1 1.029 ppm2 3.790 !1
ASSI {665} (( resid 116 and name HD1 )) (( resid 116 and name HD2 )) 2.63 0.83 0.83 peak 2941 weight 1.00000E+00 volume 1.23510E+06 ppm1 3.980 ppm2 3.473
ASSI {666} (( resid 116 and name HD1 )) ( resid 145 and name HD# ) 3.858 2.058 2.058 peak 2958 weight 1.00000E+00 volume 1.36815E+05 ppm1 3.470 ppm2 6.706
OR {666} ( resid 145 and name HE# ) (( resid 116 and name HD1 ))
ASSI {667} (( resid 116 and name HD2 )) ( resid 145 and name HD# ) 4.158 2.358 2.358 peak 2959 weight 1.00000E+00 volume 8.90152E+04 ppm1 3.986 ppm2 6.702
OR {667} ( resid 145 and name HE# ) (( resid 116 and name HD2 ))
ASSI {668} (( resid 116 and name HD1 )) (( resid 122 and name HZ )) 3.55 1.85 4.74 peak 2960 weight 1.00000E+00 volume 1.06293E+05 ppm1 3.474 ppm2 7.160 !1
ASSI {669} (( resid 116 and name HG2 )) (( resid 121 and name HG1 )) 3.015 1.315 3.875 peak 3315 weight 1.00000E+00 volume 3.51179E+05 ppm1 1.181 ppm2 1.884 !2
OR {669} ( resid 116 and name HB# ) (( resid 121 and name HG1 ))
ASSI {670} (( resid 116 and name HG2 )) (( resid 116 and name HD1 )) 2.985 1.185 1.185 peak 4657 weight 1.00000E+00 volume 4.08892E+05 ppm1 1.895 ppm2 3.462
ASSI {671} (( resid 116 and name HG2 )) ( resid 172 and name HB# ) 3.753 1.954 1.954 peak 4660 weight 1.00000E+00 volume 1.04965E+05 ppm1 1.898 ppm2 4.214
ASSI {672} (( resid 116 and name HG2 )) ( resid 145 and name HE# ) 3.798 2.098 2.448 peak 4662 weight 1.00000E+00 volume 9.73631E+04 ppm1 1.907 ppm2 6.714 !1
ASSI {673} (( resid 117 and name HB2 )) (( resid 116 and name HD1 )) 2.799 1.099 4.329 peak 5740 weight 1.00000E+00 volume 6.51698E+05 ppm1 3.971 ppm2 3.469 !1
ASSI {674} (( resid 117 and name HB1 )) (( resid 143 and name HB2 )) 3.183 1.382 1.382 peak 2378 weight 1.00000E+00 volume 1.95765E+05 ppm1 2.438 ppm2 3.537
ASSI {675} (( resid 120 and name HB2 )) (( resid 117 and name HB1 )) 2.886 1.086 1.086 peak 5562 weight 1.00000E+00 volume 5.28421E+05 ppm1 1.951 ppm2 3.531
ASSI {676} (( resid 117 and name HB1 )) (( resid 117 and name HB2 )) 2.663 0.8635 0.8635 peak 5739 weight 1.00000E+00 volume 1.04474E+06 ppm1 3.969 ppm2 3.539
ASSI {677} (( resid 117 and name HB1 )) (( resid 120 and name HG1 )) 3.36 1.66 3.12 peak 5743 weight 1.00000E+00 volume 1.56050E+05 ppm1 3.525 ppm2 2.264 !2
ASSI {678} (( resid 117 and name HB1 )) (( resid 120 and name HG2 )) 3.409 1.709 3.139 peak 5744 weight 1.00000E+00 volume 1.37924E+05 ppm1 3.526 ppm2 2.217 !2
ASSI {679} (( resid 117 and name HB2 )) (( resid 120 and name HG2 )) 3.273 1.473 1.473 peak 5745 weight 1.00000E+00 volume 1.80671E+05 ppm1 3.960 ppm2 2.203
ASSI {680} (( resid 120 and name HB1 )) (( resid 117 and name HB2 )) 2.92 1.12 1.12 peak 5747 weight 1.00000E+00 volume 4.69909E+05 ppm1 3.973 ppm2 1.853
ASSI {681} (( resid 117 and name HB2 )) (( resid 143 and name HB2 )) 3.341 1.542 1.542 peak 10415 weight 1.00000E+00 volume 1.27312E+05 ppm1 3.976 ppm2 2.433
ASSI {682} ( resid 118 and name HG2#) (( resid 96 and name HG12)) 3.721 2.021 3.351 peak 3117 weight 1.00000E+00 volume 2.32084E+05 ppm1 1.006 ppm2 0.149 !1
ASSI {683} ( resid 118 and name HG2#) ( resid 172 and name HB# ) 3.401 1.601 1.601 peak 3131 weight 1.00000E+00 volume 4.54736E+05 ppm1 1.014 ppm2 4.217
ASSI {684} ( resid 118 and name HG2#) (( resid 163 and name HH2 )) 2.989 1.289 5.349 peak 3142 weight 1.00000E+00 volume 1.24591E+06 ppm1 1.013 ppm2 6.506 !2
ASSI {685} ( resid 118 and name HG2#) (( resid 118 and name HB )) 3.088 1.288 1.288 peak 3640 weight 1.00000E+00 volume 8.39832E+05 ppm1 1.792 ppm2 0.996
ASSI {686} (( resid 118 and name HB )) (( resid 127 and name HG11)) 3.4 1.6 1.6 peak 3641 weight 1.00000E+00 volume 1.40286E+05 ppm1 1.795 ppm2 0.833
ASSI {687} ( resid 170 and name HG2#) (( resid 118 and name HB )) 4.3 2.6 3.61 peak 3643 weight 1.00000E+00 volume 1.01290E+05 ppm1 1.782 ppm2 0.478 !1
ASSI {688} (( resid 118 and name HB )) ( resid 98 and name HD1#) 4.216 2.416 2.416 peak 3644 weight 1.00000E+00 volume 8.69186E+04 ppm1 1.784 ppm2 0.328
ASSI {689} (( resid 118 and name HB )) ( resid 126 and name HG# ) 3.301 1.601 3.871 peak 3646 weight 1.00000E+00 volume 1.83543E+05 ppm1 1.785 ppm2 2.201 !2
ASSI {690} (( resid 118 and name HB )) ( resid 122 and name HD# ) 3.627 1.826 1.826 peak 3651 weight 1.00000E+00 volume 1.46441E+05 ppm1 1.791 ppm2 6.580
ASSI {691} (( resid 118 and name HG12)) (( resid 171 and name HG1 )) 2.709 1.009 3.189 peak 4217 weight 1.00000E+00 volume 8.86091E+05 ppm1 2.340 ppm2 1.529 !1
ASSI {692} (( resid 171 and name HG1 )) ( resid 118 and name HD1#) 3.885 2.085 2.085 peak 4222 weight 1.00000E+00 volume 1.62880E+05 ppm1 2.337 ppm2 0.649
ASSI {693} (( resid 143 and name HG2 )) ( resid 118 and name HD1#) 3.736 2.036 4.346 peak 4557 weight 1.00000E+00 volume 2.12073E+05 ppm1 2.008 ppm2 0.658 !2
ASSI {694} (( resid 127 and name HB )) (( resid 118 and name HB )) 3.142 1.442 4.122 peak 6544 weight 1.00000E+00 volume 2.43106E+05 ppm1 1.489 ppm2 1.785 !2
ASSI {695} (( resid 118 and name HB )) ( resid 118 and name HD1#) 2.979 1.179 1.179 peak 7086 weight 1.00000E+00 volume 1.38639E+06 ppm1 0.647 ppm2 1.783
ASSI {696} ( resid 118 and name HD1#) ( resid 122 and name HD# ) 4.245 2.446 2.446 peak 7099 weight 1.00000E+00 volume 1.74267E+05 ppm1 0.646 ppm2 6.585
ASSI {697} ( resid 118 and name HD1#) ( resid 173 and name HE# ) 3.53 1.73 1.73 peak 7101 weight 1.00000E+00 volume 7.13186E+05 ppm1 0.647 ppm2 7.257
ASSI {698} ( resid 118 and name HD1#) (( resid 124 and name HB2 )) 3.751 1.951 1.951 peak 7191 weight 1.00000E+00 volume 2.31515E+05 ppm1 2.192 ppm2 0.650
ASSI {699} ( resid 118 and name HD1#) (( resid 124 and name HG2 )) 3.837 2.037 2.037 peak 7806 weight 1.00000E+00 volume 1.77904E+05 ppm1 2.553 ppm2 0.656
ASSI {700} ( resid 118 and name HD1#) ( resid 124 and name HE# ) 3.458 1.658 1.658 peak 8825 weight 1.00000E+00 volume 1.85468E+06 ppm1 2.030 ppm2 0.660
ASSI {701} (( resid 118 and name HB )) (( resid 124 and name HG2 )) 3.406 1.606 1.606 peak 9636 weight 1.00000E+00 volume 1.25351E+05 ppm1 1.781 ppm2 2.559
ASSI {702} (( resid 119 and name HB2 )) (( resid 119 and name HG2 )) 2.789 0.9895 0.9895 peak 6336 weight 1.00000E+00 volume 8.24744E+05 ppm1 2.654 ppm2 2.116
ASSI {703} (( resid 120 and name HB2 )) (( resid 119 and name HG2 )) 2.623 0.923 2.573 peak 6337 weight 1.00000E+00 volume 1.44666E+06 ppm1 2.655 ppm2 1.947 !2
ASSI {704} (( resid 119 and name HB1 )) (( resid 119 and name HG2 )) 2.754 0.954 0.954 peak 7622 weight 1.00000E+00 volume 7.92299E+05 ppm1 1.918 ppm2 2.645
ASSI {705} (( resid 143 and name HB2 )) (( resid 119 and name HG2 )) 2.3 0.6 3.91 peak 10617 weight 1.00000E+00 volume 4.91612E+06 ppm1 2.656 ppm2 2.422 !3
ASSI {706} (( resid 120 and name HB1 )) (( resid 121 and name HB2 )) 3.127 1.326 1.326 peak 2552 weight 1.00000E+00 volume 2.90003E+05 ppm1 0.893 ppm2 1.867
ASSI {707} (( resid 120 and name HG1 )) (( resid 121 and name HB1 )) 3.091 1.391 3.531 peak 2556 weight 1.00000E+00 volume 2.48556E+05 ppm1 1.525 ppm2 2.250 !2
ASSI {708} (( resid 120 and name HB1 )) (( resid 120 and name HG1 )) 2.603 0.8035 0.8035 peak 5557 weight 1.00000E+00 volume 1.29201E+06 ppm1 1.849 ppm2 2.244
ASSI {709} (( resid 120 and name HB2 )) (( resid 120 and name HG2 )) 2.51 0.71 0.71 peak 5558 weight 1.00000E+00 volume 1.85370E+06 ppm1 1.953 ppm2 2.214
ASSI {710} (( resid 120 and name HB2 )) (( resid 120 and name HG1 )) 2.48 0.68 0.68 peak 5559 weight 1.00000E+00 volume 2.20628E+06 ppm1 1.954 ppm2 2.261
ASSI {711} (( resid 120 and name HB1 )) ( resid 172 and name HB# ) 3.471 1.771 3.511 peak 5569 weight 1.00000E+00 volume 1.62979E+05 ppm1 1.858 ppm2 4.226 !1
ASSI {712} (( resid 120 and name HB2 )) ( resid 123 and name HB# ) 3.405 1.705 4.185 peak 7710 weight 1.00000E+00 volume 1.57893E+05 ppm1 3.473 ppm2 1.962 !2
ASSI {713} (( resid 121 and name HB1 )) (( resid 121 and name HB2 )) 2.426 0.6265 0.6265 peak 2547 weight 1.00000E+00 volume 2.63443E+06 ppm1 1.526 ppm2 0.895
ASSI {714} (( resid 121 and name HB2 )) ( resid 122 and name HD# ) 3.58 1.78 1.78 peak 2569 weight 1.00000E+00 volume 1.68602E+05 ppm1 0.887 ppm2 6.594
ASSI {715} (( resid 121 and name HB1 )) ( resid 122 and name HD# ) 3.612 1.812 1.812 peak 2570 weight 1.00000E+00 volume 1.47805E+05 ppm1 1.522 ppm2 6.598
ASSI {716} (( resid 121 and name HG1 )) (( resid 121 and name HG2 )) 2.327 0.527 0.527 peak 3309 weight 1.00000E+00 volume 4.38072E+06 ppm1 1.534 ppm2 1.180
ASSI {717} (( resid 121 and name HB2 )) (( resid 121 and name HG1 )) 2.65 0.85 0.85 peak 3310 weight 1.00000E+00 volume 1.14943E+06 ppm1 1.179 ppm2 0.906
ASSI {718} (( resid 121 and name HB2 )) (( resid 121 and name HG2 )) 2.748 0.9485 0.9485 peak 3311 weight 1.00000E+00 volume 8.56157E+05 ppm1 1.534 ppm2 0.878
ASSI {719} (( resid 121 and name HG1 )) ( resid 122 and name HD# ) 3.616 1.816 1.816 peak 3324 weight 1.00000E+00 volume 2.20723E+05 ppm1 1.182 ppm2 6.579
ASSI {720} (( resid 121 and name HG2 )) ( resid 122 and name HD# ) 3.932 2.132 2.132 peak 3325 weight 1.00000E+00 volume 1.21403E+05 ppm1 1.533 ppm2 6.591
ASSI {721} (( resid 121 and name HG1 )) (( resid 122 and name HZ )) 2.998 1.298 2.498 peak 3329 weight 1.00000E+00 volume 3.90919E+05 ppm1 1.179 ppm2 7.150 !1
ASSI {722} (( resid 173 and name HZ )) (( resid 121 and name HG2 )) 3.17 1.47 3.23 peak 3330 weight 1.00000E+00 volume 2.50590E+05 ppm1 1.532 ppm2 7.059 !1
ASSI {723} ( resid 122 and name HE# ) (( resid 121 and name HG1 )) 3.167 1.367 1.367 peak 3331 weight 1.00000E+00 volume 5.37100E+05 ppm1 1.177 ppm2 7.338
ASSI {724} ( resid 122 and name HE# ) (( resid 121 and name HG2 )) 3.437 1.637 1.637 peak 3332 weight 1.00000E+00 volume 2.35323E+05 ppm1 1.534 ppm2 7.336
ASSI {725} (( resid 122 and name HB1 )) (( resid 122 and name HB2 )) 2.771 0.971 0.971 peak 6091 weight 1.00000E+00 volume 6.85830E+05 ppm1 2.370 ppm2 2.783
ASSI {726} (( resid 122 and name HB1 )) (( resid 124 and name HB2 )) 3.393 1.693 2.063 peak 6093 weight 1.00000E+00 volume 1.03830E+05 ppm1 2.790 ppm2 2.180 !1
ASSI {727} (( resid 122 and name HB1 )) ( resid 98 and name HD1#) 3.95 2.15 2.15 peak 6101 weight 1.00000E+00 volume 2.00207E+05 ppm1 2.777 ppm2 0.293
ASSI {728} (( resid 122 and name HB2 )) ( resid 122 and name HE# ) 3.779 1.979 1.979 peak 6115 weight 1.00000E+00 volume 1.16772E+05 ppm1 2.371 ppm2 7.339
ASSI {729} (( resid 122 and name HB1 )) (( resid 124 and name HG1 )) 2.962 1.162 1.162 peak 7791 weight 1.00000E+00 volume 3.71824E+05 ppm1 2.582 ppm2 2.772
ASSI {730} (( resid 122 and name HB2 )) ( resid 124 and name HE# ) 3.854 2.054 2.054 peak 10518 weight 1.00000E+00 volume 1.19316E+05 ppm1 2.368 ppm2 2.047
ASSI {731} (( resid 124 and name HG1 )) ( resid 122 and name HD# ) 3.939 2.139 2.139 peak 11103 weight 1.00000E+00 volume 8.09577E+04 ppm1 2.571 ppm2 6.588
ASSI {732} (( resid 124 and name HG1 )) ( resid 123 and name HB# ) 3.598 1.898 2.788 peak 7809 weight 1.00000E+00 volume 7.82563E+04 ppm1 2.579 ppm2 3.471 !1
ASSI {733} (( resid 125 and name HB1 )) ( resid 123 and name HB# ) 3.088 1.388 4.298 peak 10037 weight 1.00000E+00 volume 2.39883E+05 ppm1 1.919 ppm2 3.450 !2
ASSI {734} ( resid 125 and name HG# ) (( resid 124 and name HB2 )) 2.748 1.048 2.068 peak 3261 weight 1.00000E+00 volume 7.80263E+05 ppm1 1.714 ppm2 2.175 !1
ASSI {735} ( resid 126 and name HG# ) (( resid 124 and name HB1 )) 2.385 0.685 2.876 peak 7179 weight 1.00000E+00 volume 3.15263E+06 ppm1 1.718 ppm2 2.204 !2
ASSI {736} (( resid 124 and name HG1 )) (( resid 124 and name HB1 )) 2.655 0.8555 0.8555 peak 7185 weight 1.00000E+00 volume 1.17746E+06 ppm1 1.715 ppm2 2.571
ASSI {737} (( resid 124 and name HB1 )) ( resid 98 and name HD1#) 4.197 2.397 2.397 peak 7192 weight 1.00000E+00 volume 1.08993E+05 ppm1 1.721 ppm2 0.323
ASSI {738} ( resid 126 and name HG# ) (( resid 124 and name HG1 )) 2.628 0.928 3.268 peak 7795 weight 1.00000E+00 volume 1.18197E+06 ppm1 2.578 ppm2 2.213 !2
ASSI {739} ( resid 126 and name HG# ) (( resid 124 and name HG2 )) 2.65 0.95 3.74 peak 7796 weight 1.00000E+00 volume 1.19639E+06 ppm1 2.547 ppm2 2.211 !2
ASSI {740} (( resid 124 and name HG1 )) (( resid 98 and name HG11)) 3.655 1.955 3.315 peak 7802 weight 1.00000E+00 volume 9.66568E+04 ppm1 2.580 ppm2 1.349 !1
ASSI {741} (( resid 124 and name HG2 )) (( resid 98 and name HG11)) 3.644 1.944 2.705 peak 7803 weight 1.00000E+00 volume 9.21260E+04 ppm1 2.543 ppm2 1.350 !1
ASSI {742} (( resid 127 and name HG11)) (( resid 124 and name HG1 )) 3.417 1.717 2.206 peak 7805 weight 1.00000E+00 volume 1.36653E+05 ppm1 2.580 ppm2 0.850 !1
ASSI {743} (( resid 124 and name HG1 )) ( resid 98 and name HD1#) 4.1 2.3 2.3 peak 7807 weight 1.00000E+00 volume 9.96653E+04 ppm1 2.572 ppm2 0.328
ASSI {744} (( resid 124 and name HG2 )) ( resid 124 and name HE# ) 2.697 0.8975 0.8975 peak 8818 weight 1.00000E+00 volume 4.98321E+06 ppm1 2.030 ppm2 2.554
ASSI {745} (( resid 98 and name HG11)) ( resid 124 and name HE# ) 2.934 1.134 1.134 peak 8821 weight 1.00000E+00 volume 2.34472E+06 ppm1 2.030 ppm2 1.355
ASSI {746} (( resid 127 and name HG11)) ( resid 124 and name HE# ) 2.894 1.194 2.025 peak 8824 weight 1.00000E+00 volume 2.67735E+06 ppm1 2.030 ppm2 0.827 !1
ASSI {747} ( resid 127 and name HD1#) ( resid 124 and name HE# ) 3.036 1.236 1.236 peak 8826 weight 1.00000E+00 volume 5.49113E+06 ppm1 2.030 ppm2 0.331
ASSI {748} (( resid 170 and name HB )) ( resid 124 and name HE# ) 3.229 1.529 5.239 peak 10182 weight 1.00000E+00 volume 5.31698E+05 ppm1 1.609 ppm2 2.048 !2
ASSI {749} ( resid 99 and name HB# ) ( resid 124 and name HE# ) 3.575 1.775 1.775 peak 11532 weight 1.00000E+00 volume 4.98173E+05 ppm1 2.030 ppm2 3.401
ASSI {750} (( resid 125 and name HB2 )) ( resid 125 and name HG# ) 2.239 0.4385 0.4385 peak 3259 weight 1.00000E+00 volume 5.37739E+06 ppm1 1.711 ppm2 1.852
ASSI {751} ( resid 170 and name HG1#) ( resid 125 and name HG# ) 3.569 1.869 3.029 peak 3263 weight 1.00000E+00 volume 2.49020E+05 ppm1 1.713 ppm2 0.814 !1
ASSI {752} ( resid 125 and name HG# ) ( resid 125 and name HD# ) 2.376 0.5755 0.5755 peak 3264 weight 1.00000E+00 volume 3.22949E+06 ppm1 1.712 ppm2 3.243
ASSI {753} (( resid 125 and name HE )) ( resid 125 and name HG# ) 3.299 1.499 1.499 peak 3274 weight 1.00000E+00 volume 1.49115E+05 ppm1 1.710 ppm2 7.267
ASSI {754} (( resid 125 and name HB2 )) (( resid 127 and name HG11)) 3.237 1.537 4.298 peak 4667 weight 1.00000E+00 volume 1.73869E+05 ppm1 1.843 ppm2 0.843 !1
ASSI {755} (( resid 125 and name HB1 )) (( resid 127 and name HG11)) 3.221 1.521 4.791 peak 10027 weight 1.00000E+00 volume 1.74314E+05 ppm1 1.918 ppm2 0.848 !1
ASSI {756} (( resid 125 and name HB1 )) ( resid 125 and name HD# ) 2.681 0.8815 0.8815 peak 10036 weight 1.00000E+00 volume 1.07304E+06 ppm1 1.930 ppm2 3.235
ASSI {757} ( resid 169 and name HB# ) ( resid 126 and name HG# ) 3.403 1.703 2.983 peak 2752 weight 1.00000E+00 volume 4.53285E+05 ppm1 1.457 ppm2 2.221 !2
ASSI {758} (( resid 128 and name HD2 )) (( resid 126 and name HB2 )) 3.03 1.23 1.23 peak 2783 weight 1.00000E+00 volume 3.62409E+05 ppm1 2.101 ppm2 7.240
ASSI {759} (( resid 168 and name HB1 )) ( resid 126 and name HG# ) 2.653 0.953 3.663 peak 5789 weight 1.00000E+00 volume 1.04845E+06 ppm1 2.219 ppm2 1.665 !2
ASSI {760} ( resid 126 and name HG# ) (( resid 171 and name HE21)) 3.001 1.301 4.701 peak 5799 weight 1.00000E+00 volume 4.00524E+05 ppm1 2.222 ppm2 7.707 !3
ASSI {761} ( resid 126 and name HG# ) ( resid 127 and name HD1#) 3.739 1.938 1.938 peak 8892 weight 1.00000E+00 volume 1.69464E+05 ppm1 0.355 ppm2 2.213
ASSI {762} (( resid 127 and name HG11)) ( resid 98 and name HG2#) 3.389 1.589 1.589 peak 2300 weight 1.00000E+00 volume 4.05465E+05 ppm1 0.834 ppm2 0.418
ASSI {763} (( resid 98 and name HG12)) ( resid 127 and name HD1#) 3.311 1.511 1.511 peak 3870 weight 1.00000E+00 volume 5.14101E+05 ppm1 0.724 ppm2 0.340
ASSI {764} (( resid 170 and name HB )) ( resid 127 and name HD1#) 3.564 1.764 1.764 peak 5119 weight 1.00000E+00 volume 2.47879E+05 ppm1 1.605 ppm2 0.332
ASSI {765} (( resid 127 and name HB )) ( resid 165 and name HB# ) 3.081 1.381 3.521 peak 6540 weight 1.00000E+00 volume 8.20735E+05 ppm1 1.490 ppm2 0.827 !2
ASSI {766} ( resid 170 and name HG2#) (( resid 127 and name HB )) 3.776 1.976 1.976 peak 6542 weight 1.00000E+00 volume 1.91237E+05 ppm1 1.494 ppm2 0.461
ASSI {767} (( resid 127 and name HB )) ( resid 127 and name HD1#) 3.396 1.595 1.595 peak 6543 weight 1.00000E+00 volume 3.89591E+05 ppm1 1.487 ppm2 0.346
ASSI {768} (( resid 127 and name HB )) (( resid 163 and name HZ2 )) 3.448 1.648 1.648 peak 6546 weight 1.00000E+00 volume 1.22717E+05 ppm1 1.496 ppm2 7.267
ASSI {769} (( resid 98 and name HB )) ( resid 127 and name HD1#) 3.085 1.285 1.285 peak 6779 weight 1.00000E+00 volume 8.40265E+05 ppm1 1.697 ppm2 0.339
ASSI {770} (( resid 168 and name HB1 )) ( resid 127 and name HD1#) 2.995 1.295 4.655 peak 8889 weight 1.00000E+00 volume 1.36221E+06 ppm1 0.355 ppm2 1.672 !2
ASSI {771} (( resid 163 and name HH2 )) ( resid 127 and name HD1#) 3.795 1.994 1.994 peak 8903 weight 1.00000E+00 volume 1.84244E+05 ppm1 0.355 ppm2 6.509
ASSI {772} (( resid 127 and name HG11)) (( resid 170 and name HB )) 2.867 1.167 2.407 peak 9176 weight 1.00000E+00 volume 4.47459E+05 ppm1 0.835 ppm2 1.615 !1
ASSI {773} ( resid 127 and name HG2#) (( resid 139 and name HZ )) 3.306 1.506 1.506 peak 9467 weight 1.00000E+00 volume 5.16527E+05 ppm1 1.010 ppm2 6.242
ASSI {774} (( resid 127 and name HG11)) ( resid 98 and name HD1#) 3.269 1.47 1.47 peak 10565 weight 1.00000E+00 volume 5.78737E+05 ppm1 0.307 ppm2 0.827
ASSI {775} (( resid 127 and name HG12)) ( resid 98 and name HD1#) 3.724 1.924 1.924 peak 10566 weight 1.00000E+00 volume 2.49591E+05 ppm1 0.300 ppm2 1.219
ASSI {776} (( resid 127 and name HG11)) ( resid 127 and name HD1#) 2.797 0.997 0.997 peak 11551 weight 1.00000E+00 volume 2.38805E+06 ppm1 0.354 ppm2 0.829
ASSI {777} (( resid 128 and name HB1 )) (( resid 128 and name HD2 )) 3.373 1.573 1.573 peak 2392 weight 1.00000E+00 volume 1.43643E+05 ppm1 2.443 ppm2 7.253
ASSI {778} (( resid 168 and name HB2 )) (( resid 128 and name HD2 )) 3.278 1.478 1.478 peak 5256 weight 1.00000E+00 volume 1.83875E+05 ppm1 1.223 ppm2 7.254
ASSI {779} (( resid 129 and name HB1 )) (( resid 129 and name HB2 )) 3.086 1.286 1.286 peak 2415 weight 1.00000E+00 volume 3.09129E+05 ppm1 4.507 ppm2 4.290
ASSI {780} (( resid 157 and name HB1 )) (( resid 129 and name HB2 )) 3.179 1.479 3.869 peak 2419 weight 1.00000E+00 volume 2.12608E+05 ppm1 4.509 ppm2 3.798 !1
ASSI {781} ( resid 99 and name HB# ) (( resid 129 and name HB2 )) 3.441 1.64 1.64 peak 2420 weight 1.00000E+00 volume 1.01294E+05 ppm1 4.515 ppm2 3.401
ASSI {782} (( resid 130 and name HB1 )) ( resid 98 and name HG2#) 3.307 1.507 1.507 peak 3717 weight 1.00000E+00 volume 5.04037E+05 ppm1 3.054 ppm2 0.427
ASSI {783} (( resid 98 and name HB )) (( resid 130 and name HB1 )) 3.267 1.567 3.407 peak 6782 weight 1.00000E+00 volume 2.96427E+05 ppm1 1.697 ppm2 3.048 !2
ASSI {784} (( resid 130 and name HB1 )) (( resid 130 and name HB2 )) 2.473 0.6725 0.6725 peak 9652 weight 1.00000E+00 volume 2.18551E+06 ppm1 3.054 ppm2 2.828
ASSI {785} (( resid 157 and name HB2 )) (( resid 130 and name HB1 )) 3.14 1.44 2.36 peak 9663 weight 1.00000E+00 volume 2.90708E+05 ppm1 3.060 ppm2 3.219 !1
ASSI {786} (( resid 130 and name HB2 )) (( resid 139 and name HZ )) 3.343 1.542 1.542 peak 9667 weight 1.00000E+00 volume 1.13446E+05 ppm1 2.823 ppm2 6.262
ASSI {787} (( resid 157 and name HB1 )) (( resid 131 and name HB1 )) 3.727 2.027 4.257 peak 4268 weight 1.00000E+00 volume 8.30393E+04 ppm1 3.793 ppm2 1.867 !2
ASSI {788} ( resid 131 and name HE# ) ( resid 97 and name HG# ) 3.412 1.712 2.782 peak 4406 weight 1.00000E+00 volume 8.63631E+04 ppm1 3.058 ppm2 2.180 !2
ASSI {789} (( resid 131 and name HB1 )) ( resid 131 and name HE# ) 2.859 1.159 1.569 peak 4407 weight 1.00000E+00 volume 6.16894E+05 ppm1 3.055 ppm2 1.866 !1
ASSI {790} (( resid 97 and name HB2 )) ( resid 131 and name HE# ) 3.239 1.539 2.549 peak 4408 weight 1.00000E+00 volume 2.26108E+05 ppm1 3.055 ppm2 2.023 !2
ASSI {791} (( resid 131 and name HB2 )) ( resid 131 and name HE# ) 2.368 0.5675 0.5675 peak 4409 weight 1.00000E+00 volume 3.51214E+06 ppm1 3.055 ppm2 1.689
OR {791} ( resid 131 and name HD# ) ( resid 131 and name HE# )
ASSI {792} ( resid 131 and name HG# ) ( resid 131 and name HE# ) 2.602 0.802 0.802 peak 4410 weight 1.00000E+00 volume 1.42472E+06 ppm1 3.055 ppm2 1.530
ASSI {793} ( resid 131 and name HG# ) (( resid 131 and name HB1 )) 2.952 1.151 1.151 peak 6808 weight 1.00000E+00 volume 4.18758E+05 ppm1 1.538 ppm2 1.871
ASSI {794} (( resid 95 and name HD2 )) ( resid 133 and name HD# ) 2.809 1.109 5.019 peak 2084 weight 1.00000E+00 volume 1.71168E+06 ppm1 1.535 ppm2 0.756 !5
ASSI {795} (( resid 95 and name HB2 )) ( resid 133 and name HD# ) 3.585 1.885 3.574 peak 2693 weight 1.00000E+00 volume 2.08168E+05 ppm1 1.545 ppm2 0.752 !2
ASSI {796} (( resid 95 and name HE1 )) ( resid 133 and name HD# ) 3.375 1.675 4.625 peak 4792 weight 1.00000E+00 volume 4.40374E+05 ppm1 2.765 ppm2 0.744 !4
ASSI {797} (( resid 133 and name HB1 )) (( resid 133 and name HG )) 2.551 0.751 0.751 peak 5350 weight 1.00000E+00 volume 1.44457E+06 ppm1 1.529 ppm2 1.346
ASSI {798} ( resid 133 and name HD# ) (( resid 133 and name HG )) 2.714 0.914 0.914 peak 5352 weight 1.00000E+00 volume 2.63885E+06 ppm1 1.528 ppm2 0.740
ASSI {799} ( resid 152 and name HD1#) (( resid 133 and name HG )) 4.16 2.46 2.86 peak 5354 weight 1.00000E+00 volume 1.00762E+05 ppm1 1.530 ppm2 -0.547 !1
ASSI {800} (( resid 95 and name HD1 )) ( resid 133 and name HD# ) 3.137 1.437 4.657 peak 9062 weight 1.00000E+00 volume 7.07001E+05 ppm1 1.688 ppm2 0.755 !4
ASSI {801} ( resid 133 and name HD# ) ( resid 134 and name HG# ) 2.875 1.175 3.775 peak 11344 weight 1.00000E+00 volume 2.41864E+06 ppm1 0.759 ppm2 2.148 !3
ASSI {802} ( resid 133 and name HD# ) (( resid 97 and name HE21)) 3.32 1.62 3.07 peak 11355 weight 1.00000E+00 volume 6.68836E+05 ppm1 0.761 ppm2 7.900 !3
ASSI {803} ( resid 134 and name HG# ) (( resid 134 and name HB1 )) 2.531 0.731 0.731 peak 3255 weight 1.00000E+00 volume 1.65882E+06 ppm1 2.157 ppm2 1.577
ASSI {804} ( resid 134 and name HG# ) (( resid 89 and name HG2 )) 2.565 0.865 4.455 peak 3256 weight 1.00000E+00 volume 1.41180E+06 ppm1 2.158 ppm2 1.920 !2
ASSI {805} ( resid 95 and name HG# ) (( resid 134 and name HG1 )) 3.033 1.333 4.373 peak 3257 weight 1.00000E+00 volume 3.32710E+05 ppm1 2.157 ppm2 1.276 !1
ASSI {806} (( resid 94 and name HB1 )) ( resid 134 and name HG# ) 3.138 1.438 3.018 peak 6787 weight 1.00000E+00 volume 2.36587E+05 ppm1 2.772 ppm2 2.155 !2
ASSI {807} (( resid 134 and name HG1 )) (( resid 134 and name HB1 )) 2.532 0.732 0.732 peak 7411 weight 1.00000E+00 volume 1.59862E+06 ppm1 1.601 ppm2 2.145
ASSI {808} (( resid 94 and name HB2 )) (( resid 134 and name HB2 )) 3.221 1.521 3.631 peak 7412 weight 1.00000E+00 volume 1.92460E+05 ppm1 1.899 ppm2 2.720 !2
ASSI {809} (( resid 94 and name HB2 )) (( resid 134 and name HB1 )) 3.261 1.561 2.531 peak 7413 weight 1.00000E+00 volume 1.92552E+05 ppm1 1.597 ppm2 2.710 !1
ASSI {810} (( resid 134 and name HB1 )) ( resid 94 and name HD# ) 3.889 2.089 2.089 peak 7419 weight 1.00000E+00 volume 1.19173E+05 ppm1 1.594 ppm2 6.653
ASSI {811} (( resid 134 and name HB2 )) ( resid 94 and name HD# ) 3.692 1.992 2.723 peak 7420 weight 1.00000E+00 volume 1.75658E+05 ppm1 1.894 ppm2 6.653 !1
ASSI {812} (( resid 134 and name HB1 )) (( resid 137 and name HE3 )) 3.529 1.729 1.729 peak 7421 weight 1.00000E+00 volume 1.17664E+05 ppm1 1.593 ppm2 7.315
ASSI {813} (( resid 135 and name HA1 )) (( resid 176 and name HG11)) 2.883 1.183 4.693 peak 1917 weight 1.00000E+00 volume 5.18982E+05 ppm1 3.896 ppm2 0.907 !2
ASSI {814} (( resid 135 and name HA2 )) (( resid 89 and name HB1 )) 3.171 1.471 2.472 peak 3815 weight 1.00000E+00 volume 1.99047E+05 ppm1 2.009 ppm2 3.230 !1
ASSI {815} (( resid 89 and name HD1 )) (( resid 135 and name HA2 )) 3.513 1.712 1.712 peak 6609 weight 1.00000E+00 volume 1.19678E+05 ppm1 3.672 ppm2 3.250
ASSI {816} (( resid 89 and name HD2 )) (( resid 135 and name HA2 )) 3.434 1.635 1.635 peak 6610 weight 1.00000E+00 volume 1.17399E+05 ppm1 3.624 ppm2 3.246
ASSI {817} ( resid 136 and name HG# ) (( resid 135 and name HA2 )) 3.498 1.699 1.699 peak 10117 weight 1.00000E+00 volume 3.12084E+05 ppm1 0.917 ppm2 3.230
ASSI {818} ( resid 138 and name HD1#) ( resid 136 and name HG# ) 3.137 1.437 1.867 peak 8644 weight 1.00000E+00 volume 2.72643E+06 ppm1 0.797 ppm2 0.926 !1
ASSI {819} ( resid 136 and name HG# ) (( resid 174 and name HE )) 3.422 1.722 6.172 peak 10124 weight 1.00000E+00 volume 3.94128E+05 ppm1 0.912 ppm2 6.669 !2
ASSI {820} (( resid 137 and name HB1 )) (( resid 174 and name HG2 )) 3.276 1.576 6.546 peak 4318 weight 1.00000E+00 volume 1.89482E+05 ppm1 2.593 ppm2 1.283 !2
ASSI {821} (( resid 137 and name HB1 )) (( resid 173 and name HB2 )) 3.492 1.692 1.692 peak 4327 weight 1.00000E+00 volume 1.44937E+05 ppm1 2.601 ppm2 3.528
ASSI {822} (( resid 137 and name HH2 )) (( resid 137 and name HB1 )) 3.282 1.482 1.482 peak 4337 weight 1.00000E+00 volume 1.58504E+05 ppm1 2.591 ppm2 6.894
OR {822} (( resid 137 and name HB1 )) (( resid 137 and name HD1 ))
ASSI {823} (( resid 137 and name HB1 )) (( resid 137 and name HE3 )) 3.192 1.392 1.392 peak 4340 weight 1.00000E+00 volume 2.63568E+05 ppm1 2.602 ppm2 7.330
ASSI {824} (( resid 93 and name HG1 )) (( resid 137 and name HZ3 )) 3.208 1.508 4.058 peak 4511 weight 1.00000E+00 volume 1.47912E+05 ppm1 2.239 ppm2 7.271 !3
ASSI {825} (( resid 173 and name HB2 )) (( resid 137 and name HD1 )) 3.103 1.303 1.303 peak 4537 weight 1.00000E+00 volume 2.55143E+05 ppm1 3.527 ppm2 6.892
OR {825} (( resid 137 and name HH2 )) (( resid 173 and name HB2 ))
ASSI {826} (( resid 137 and name HB2 )) ( resid 176 and name HD1#) 4.089 2.289 2.289 peak 5502 weight 1.00000E+00 volume 1.29938E+05 ppm1 0.662 ppm2 3.026
ASSI {827} ( resid 96 and name HG2#) (( resid 137 and name HB2 )) 4.043 2.244 2.244 peak 5819 weight 1.00000E+00 volume 1.21103E+05 ppm1 -0.430 ppm2 3.030
ASSI {828} ( resid 96 and name HG2#) (( resid 137 and name HZ3 )) 3.245 1.446 1.446 peak 5831 weight 1.00000E+00 volume 6.32877E+05 ppm1 -0.436 ppm2 7.298
ASSI {829} ( resid 96 and name HG2#) (( resid 137 and name HE1 )) 3.208 1.508 2.428 peak 5834 weight 1.00000E+00 volume 7.80919E+05 ppm1 -0.436 ppm2 9.071 !1
ASSI {830} ( resid 152 and name HD1#) (( resid 137 and name HB1 )) 3.514 1.714 1.714 peak 6295 weight 1.00000E+00 volume 3.16710E+05 ppm1 -0.558 ppm2 2.590
ASSI {831} (( resid 94 and name HB2 )) (( resid 137 and name HZ2 )) 3.293 1.593 3.243 peak 6800 weight 1.00000E+00 volume 1.20780E+05 ppm1 2.703 ppm2 7.062 !1
ASSI {832} (( resid 137 and name HD1 )) (( resid 96 and name HB )) 3.551 1.751 1.751 peak 7725 weight 1.00000E+00 volume 8.52614E+04 ppm1 0.038 ppm2 6.886
OR {832} (( resid 137 and name HH2 )) (( resid 96 and name HB ))
ASSI {833} (( resid 137 and name HZ2 )) (( resid 96 and name HB )) 3.61 1.91 2.33 peak 7726 weight 1.00000E+00 volume 1.22075E+05 ppm1 0.029 ppm2 7.086 !1
ASSI {834} ( resid 96 and name HD1#) (( resid 137 and name HD1 )) 3.355 1.555 1.555 peak 8621 weight 1.00000E+00 volume 4.87263E+05 ppm1 -0.560 ppm2 6.904
OR {834} (( resid 137 and name HH2 )) ( resid 96 and name HD1#)
ASSI {835} ( resid 96 and name HD1#) (( resid 137 and name HZ3 )) 3.43 1.63 1.63 peak 8623 weight 1.00000E+00 volume 3.86797E+05 ppm1 -0.556 ppm2 7.283
ASSI {836} ( resid 138 and name HG2#) (( resid 176 and name HG11)) 3.91 2.11 2.11 peak 3160 weight 1.00000E+00 volume 1.37401E+05 ppm1 0.889 ppm2 0.330
ASSI {837} (( resid 139 and name HB2 )) ( resid 138 and name HD1#) 3.821 2.121 3.111 peak 4387 weight 1.00000E+00 volume 1.46115E+05 ppm1 3.044 ppm2 0.783 !1
ASSI {838} (( resid 138 and name HG11)) (( resid 61 and name HB )) 2.883 1.183 2.673 peak 5583 weight 1.00000E+00 volume 5.17268E+05 ppm1 2.068 ppm2 1.472 !1
ASSI {839} ( resid 62 and name HD1#) ( resid 138 and name HG2#) 2.446 0.746 4.296 peak 6044 weight 1.00000E+00 volume 2.53902E+07 ppm1 0.332 ppm2 0.333 !2
ASSI {840} ( resid 138 and name HG2#) ( resid 176 and name HG2#) 3.112 1.412 2.152 peak 6045 weight 1.00000E+00 volume 2.75787E+06 ppm1 0.332 ppm2 0.775 !1
ASSI {841} ( resid 138 and name HG2#) (( resid 61 and name HB )) 3.567 1.767 1.767 peak 6052 weight 1.00000E+00 volume 2.72896E+05 ppm1 0.329 ppm2 2.061
ASSI {842} ( resid 140 and name HE# ) ( resid 138 and name HG2#) 3.541 1.741 1.741 peak 6065 weight 1.00000E+00 volume 5.92227E+05 ppm1 0.333 ppm2 6.634
ASSI {843} ( resid 138 and name HD1#) (( resid 61 and name HG11)) 3.07 1.37 2.17 peak 8647 weight 1.00000E+00 volume 1.05633E+06 ppm1 0.796 ppm2 1.140 !1
ASSI {844} ( resid 138 and name HD1#) (( resid 174 and name HB2 )) 3.3 1.6 2.55 peak 8650 weight 1.00000E+00 volume 5.41914E+05 ppm1 0.799 ppm2 1.690 !1
ASSI {845} ( resid 138 and name HD1#) (( resid 145 and name HB1 )) 3.469 1.769 2.179 peak 8651 weight 1.00000E+00 volume 4.12931E+05 ppm1 0.797 ppm2 1.861 !1
ASSI {846} ( resid 138 and name HD1#) (( resid 61 and name HB )) 3.073 1.273 1.273 peak 8652 weight 1.00000E+00 volume 1.04835E+06 ppm1 0.796 ppm2 2.057
ASSI {847} ( resid 138 and name HD1#) (( resid 174 and name HD1 )) 3.521 1.821 2.951 peak 8653 weight 1.00000E+00 volume 2.98143E+05 ppm1 0.796 ppm2 2.164 !1
ASSI {848} (( resid 63 and name HD2 )) ( resid 138 and name HG2#) 3.942 2.242 3.032 peak 10506 weight 1.00000E+00 volume 1.50437E+05 ppm1 0.323 ppm2 3.649 !1
ASSI {849} (( resid 138 and name HG12)) (( resid 61 and name HG12)) 2.739 0.9385 0.9385 peak 10690 weight 1.00000E+00 volume 7.69382E+05 ppm1 0.654 ppm2 1.502
ASSI {850} ( resid 138 and name HD1#) (( resid 89 and name HD2 )) 4.045 2.345 5.245 peak 11454 weight 1.00000E+00 volume 1.15955E+05 ppm1 0.793 ppm2 3.639 !2
ASSI {851} (( resid 139 and name HB1 )) ( resid 170 and name HG2#) 3.109 1.309 1.309 peak 2617 weight 1.00000E+00 volume 9.03704E+05 ppm1 0.477 ppm2 2.972
ASSI {852} ( resid 170 and name HG2#) ( resid 139 and name HD# ) 3.58 1.78 1.78 peak 2630 weight 1.00000E+00 volume 5.71812E+05 ppm1 0.480 ppm2 6.174
ASSI {853} (( resid 139 and name HB2 )) ( resid 170 and name HG2#) 3.771 1.971 1.971 peak 4388 weight 1.00000E+00 volume 1.63096E+05 ppm1 3.055 ppm2 0.479
ASSI {854} (( resid 139 and name HB1 )) ( resid 139 and name HD# ) 3.508 1.708 1.708 peak 4396 weight 1.00000E+00 volume 2.11025E+05 ppm1 2.986 ppm2 6.165
ASSI {855} (( resid 139 and name HB2 )) ( resid 139 and name HD# ) 3.546 1.746 1.746 peak 4397 weight 1.00000E+00 volume 1.86190E+05 ppm1 3.049 ppm2 6.167
ASSI {856} (( resid 173 and name HB2 )) ( resid 139 and name HD# ) 3.386 1.587 1.587 peak 4529 weight 1.00000E+00 volume 2.78164E+05 ppm1 3.528 ppm2 6.175
ASSI {857} (( resid 139 and name HB1 )) (( resid 140 and name HB1 )) 3.45 1.75 3.021 peak 5131 weight 1.00000E+00 volume 1.03465E+05 ppm1 3.315 ppm2 2.973 !1
ASSI {858} (( resid 140 and name HB1 )) ( resid 139 and name HD# ) 3.75 2.05 3.31 peak 5143 weight 1.00000E+00 volume 1.01848E+05 ppm1 3.305 ppm2 6.161 !1
ASSI {859} (( resid 139 and name HZ )) ( resid 96 and name HD1#) 3.293 1.493 1.493 peak 6304 weight 1.00000E+00 volume 6.05375E+05 ppm1 -0.558 ppm2 6.251
ASSI {860} ( resid 152 and name HD1#) ( resid 139 and name HD# ) 3.958 2.158 2.158 peak 6305 weight 1.00000E+00 volume 2.93219E+05 ppm1 -0.557 ppm2 6.157
ASSI {861} (( resid 139 and name HB2 )) (( resid 150 and name HB2 )) 2.982 1.182 1.182 peak 8144 weight 1.00000E+00 volume 3.74953E+05 ppm1 2.543 ppm2 3.064
ASSI {862} (( resid 139 and name HZ )) ( resid 98 and name HG2#) 3.203 1.403 1.403 peak 8492 weight 1.00000E+00 volume 7.70723E+05 ppm1 0.421 ppm2 6.258
ASSI {863} ( resid 96 and name HD1#) ( resid 139 and name HD# ) 4.027 2.227 2.227 peak 8619 weight 1.00000E+00 volume 2.18453E+05 ppm1 -0.560 ppm2 6.146
ASSI {864} ( resid 140 and name HE# ) ( resid 74 and name HE# ) 3.572 1.772 1.772 peak 2136 weight 1.00000E+00 volume 7.65745E+05 ppm1 2.408 ppm2 6.662
ASSI {865} (( resid 140 and name HB2 )) ( resid 142 and name HB# ) 2.966 1.266 2.797 peak 3292 weight 1.00000E+00 volume 3.42265E+05 ppm1 1.455 ppm2 3.591 !1
ASSI {866} (( resid 174 and name HD1 )) ( resid 140 and name HE# ) 2.976 1.276 2.306 peak 4054 weight 1.00000E+00 volume 7.59206E+05 ppm1 2.174 ppm2 6.642 !1
ASSI {867} (( resid 174 and name HD2 )) ( resid 140 and name HE# ) 2.958 1.258 2.428 peak 4057 weight 1.00000E+00 volume 8.71339E+05 ppm1 2.368 ppm2 6.641 !1
ASSI {868} (( resid 171 and name HG1 )) (( resid 140 and name HB2 )) 3.338 1.638 3.098 peak 4230 weight 1.00000E+00 volume 1.92400E+05 ppm1 2.338 ppm2 3.587 !1
ASSI {869} ( resid 142 and name HD1#) ( resid 140 and name HE# ) 4.062 2.362 3.602 peak 4954 weight 1.00000E+00 volume 1.97593E+05 ppm1 0.973 ppm2 6.641 !1
ASSI {870} (( resid 141 and name HG2 )) (( resid 140 and name HB1 )) 3.057 1.357 4.277 peak 5133 weight 1.00000E+00 volume 3.25254E+05 ppm1 3.314 ppm2 2.628 !3
ASSI {871} ( resid 140 and name HE# ) (( resid 140 and name HB1 )) 3.67 1.869 1.869 peak 5145 weight 1.00000E+00 volume 1.81191E+05 ppm1 3.314 ppm2 6.639
ASSI {872} ( resid 140 and name HE# ) (( resid 147 and name HA2 )) 3.333 1.633 4.344 peak 5291 weight 1.00000E+00 volume 2.47859E+05 ppm1 3.864 ppm2 6.643 !2
ASSI {873} ( resid 140 and name HE# ) (( resid 61 and name HB )) 4.035 2.235 2.235 peak 5602 weight 1.00000E+00 volume 9.39076E+04 ppm1 2.070 ppm2 6.631
ASSI {874} ( resid 140 and name HE# ) (( resid 174 and name HG1 )) 3.065 1.265 1.265 peak 7576 weight 1.00000E+00 volume 7.15246E+05 ppm1 1.550 ppm2 6.632
ASSI {875} ( resid 140 and name HE# ) (( resid 174 and name HG2 )) 3.114 1.414 2.393 peak 7577 weight 1.00000E+00 volume 5.86226E+05 ppm1 1.288 ppm2 6.640 !1
ASSI {876} ( resid 140 and name HE# ) (( resid 149 and name HG1 )) 3.514 1.714 1.714 peak 7902 weight 1.00000E+00 volume 1.83256E+05 ppm1 2.331 ppm2 6.649
ASSI {877} ( resid 140 and name HE# ) (( resid 149 and name HG2 )) 3.77 1.97 1.97 peak 7903 weight 1.00000E+00 volume 1.23929E+05 ppm1 2.511 ppm2 6.656
ASSI {878} ( resid 169 and name HB# ) (( resid 141 and name HG1 )) 3.213 1.413 1.413 peak 2750 weight 1.00000E+00 volume 7.71668E+05 ppm1 1.458 ppm2 2.312
ASSI {879} ( resid 169 and name HB# ) (( resid 141 and name HB2 )) 3.272 1.572 2.632 peak 2751 weight 1.00000E+00 volume 6.47387E+05 ppm1 1.459 ppm2 2.375 !1
ASSI {880} ( resid 169 and name HB# ) (( resid 141 and name HG2 )) 3.12 1.42 1.76 peak 2755 weight 1.00000E+00 volume 9.74254E+05 ppm1 1.459 ppm2 2.643 !1
ASSI {881} (( resid 141 and name HB2 )) ( resid 142 and name HB# ) 3.413 1.713 2.494 peak 3286 weight 1.00000E+00 volume 1.20337E+05 ppm1 1.454 ppm2 2.378 !1
ASSI {882} ( resid 142 and name HD1#) (( resid 141 and name HG2 )) 3.184 1.484 1.894 peak 4932 weight 1.00000E+00 volume 8.35794E+05 ppm1 0.981 ppm2 2.648 !1
ASSI {883} ( resid 142 and name HD2#) (( resid 141 and name HG2 )) 3.538 1.738 1.738 peak 5077 weight 1.00000E+00 volume 3.29666E+05 ppm1 0.897 ppm2 2.635
ASSI {884} (( resid 148 and name HD2 )) (( resid 141 and name HB1 )) 3.363 1.663 4.153 peak 5716 weight 1.00000E+00 volume 1.38781E+05 ppm1 3.287 ppm2 2.522 !3
ASSI {885} (( resid 148 and name HB1 )) (( resid 141 and name HB1 )) 3.111 1.311 1.311 peak 6365 weight 1.00000E+00 volume 2.60617E+05 ppm1 2.532 ppm2 1.656
ASSI {886} ( resid 142 and name HD2#) (( resid 141 and name HB1 )) 3.644 1.844 1.844 peak 6368 weight 1.00000E+00 volume 2.43663E+05 ppm1 2.527 ppm2 0.901
ASSI {887} (( resid 147 and name HA1 )) (( resid 141 and name HB1 )) 3.059 1.26 1.26 peak 6372 weight 1.00000E+00 volume 2.64204E+05 ppm1 2.536 ppm2 4.309
ASSI {888} ( resid 170 and name HG1#) (( resid 141 and name HG1 )) 3.807 2.107 2.887 peak 6706 weight 1.00000E+00 volume 1.03521E+05 ppm1 2.324 ppm2 0.793 !1
ASSI {889} (( resid 141 and name HG1 )) (( resid 141 and name HG2 )) 2.406 0.6065 0.6065 peak 6708 weight 1.00000E+00 volume 2.56230E+06 ppm1 2.324 ppm2 2.640
ASSI {890} (( resid 141 and name HG2 )) ( resid 150 and name HE# ) 3.533 1.833 2.283 peak 6716 weight 1.00000E+00 volume 2.08378E+05 ppm1 2.647 ppm2 6.727 !1
ASSI {891} (( resid 147 and name HA2 )) (( resid 141 and name HB2 )) 2.781 1.081 2.951 peak 7382 weight 1.00000E+00 volume 7.83246E+05 ppm1 2.363 ppm2 3.872 !2
ASSI {892} ( resid 142 and name HD1#) (( resid 143 and name HB2 )) 3.855 2.155 3.345 peak 2368 weight 1.00000E+00 volume 1.34814E+05 ppm1 2.441 ppm2 0.990 !1
ASSI {893} ( resid 146 and name HG# ) ( resid 142 and name HB# ) 2.556 0.756 0.756 peak 3278 weight 1.00000E+00 volume 1.43509E+06 ppm1 1.464 ppm2 1.601
OR {893} (( resid 146 and name HB2 )) ( resid 142 and name HB# )
ASSI {894} ( resid 142 and name HD2#) ( resid 142 and name HB# ) 3.216 1.416 1.416 peak 3280 weight 1.00000E+00 volume 5.80018E+05 ppm1 1.456 ppm2 0.888
ASSI {895} ( resid 142 and name HD1#) ( resid 142 and name HB# ) 3.208 1.408 1.408 peak 3281 weight 1.00000E+00 volume 5.48050E+05 ppm1 1.456 ppm2 0.965
ASSI {896} (( resid 143 and name HD1 )) ( resid 142 and name HB# ) 2.942 1.142 1.142 peak 3291 weight 1.00000E+00 volume 4.14846E+05 ppm1 1.459 ppm2 3.674
ASSI {897} (( resid 147 and name HA2 )) ( resid 142 and name HB# ) 3.632 1.832 1.832 peak 3293 weight 1.00000E+00 volume 9.65258E+04 ppm1 1.455 ppm2 3.887
ASSI {898} (( resid 147 and name HA1 )) ( resid 142 and name HB# ) 3.122 1.322 1.322 peak 3294 weight 1.00000E+00 volume 2.80568E+05 ppm1 1.452 ppm2 4.315
ASSI {899} ( resid 142 and name HD2#) (( resid 143 and name HD2 )) 3.635 1.835 1.835 peak 3636 weight 1.00000E+00 volume 2.01975E+05 ppm1 3.611 ppm2 0.896
ASSI {900} ( resid 142 and name HD1#) (( resid 171 and name HB1 )) 3.75 2.05 3.71 peak 3932 weight 1.00000E+00 volume 1.47239E+05 ppm1 2.533 ppm2 0.963 !2
ASSI {901} ( resid 142 and name HD1#) (( resid 171 and name HB2 )) 3.714 2.014 3.344 peak 3934 weight 1.00000E+00 volume 1.58072E+05 ppm1 1.487 ppm2 0.985 !2
ASSI {902} ( resid 142 and name HD1#) (( resid 171 and name HG1 )) 3.275 1.575 2.435 peak 4219 weight 1.00000E+00 volume 5.16029E+05 ppm1 2.334 ppm2 0.981 !1
ASSI {903} (( resid 143 and name HG1 )) ( resid 142 and name HD1#) 3.425 1.725 2.785 peak 4555 weight 1.00000E+00 volume 3.65706E+05 ppm1 2.053 ppm2 0.972 !1
ASSI {904} ( resid 142 and name HD1#) (( resid 143 and name HD1 )) 2.705 1.005 2.745 peak 4720 weight 1.00000E+00 volume 3.27624E+06 ppm1 0.983 ppm2 3.676 !2
ASSI {905} ( resid 142 and name HD1#) ( resid 76 and name HD2#) 2.948 1.248 3.968 peak 4918 weight 1.00000E+00 volume 4.46740E+06 ppm1 0.990 ppm2 0.729 !1
ASSI {906} ( resid 142 and name HD1#) ( resid 146 and name HG# ) 2.629 0.829 0.829 peak 4921 weight 1.00000E+00 volume 4.60178E+06 ppm1 0.984 ppm2 1.601
OR {906} ( resid 142 and name HD1#) (( resid 146 and name HB2 ))
ASSI {907} ( resid 142 and name HD1#) (( resid 143 and name HB1 )) 2.705 1.005 4.345 peak 4925 weight 1.00000E+00 volume 3.08428E+06 ppm1 0.989 ppm2 1.811 !2
ASSI {908} ( resid 142 and name HD1#) (( resid 74 and name HG2 )) 3.155 1.455 3.265 peak 4931 weight 1.00000E+00 volume 9.44470E+05 ppm1 0.982 ppm2 2.591 !1
ASSI {909} ( resid 142 and name HD1#) ( resid 146 and name HD# ) 3.51 1.71 1.71 peak 4937 weight 1.00000E+00 volume 3.42819E+05 ppm1 0.987 ppm2 3.236
ASSI {910} ( resid 142 and name HD1#) (( resid 143 and name HD2 )) 2.746 1.046 1.626 peak 4940 weight 1.00000E+00 volume 2.84497E+06 ppm1 0.986 ppm2 3.614 !1
ASSI {911} ( resid 142 and name HD1#) (( resid 147 and name HA2 )) 3.321 1.521 1.521 peak 4942 weight 1.00000E+00 volume 5.13263E+05 ppm1 0.979 ppm2 3.868
ASSI {912} ( resid 142 and name HD1#) (( resid 147 and name HA1 )) 3.388 1.587 1.587 peak 4943 weight 1.00000E+00 volume 5.09038E+05 ppm1 0.979 ppm2 4.322
ASSI {913} ( resid 142 and name HD2#) ( resid 142 and name HD1#) 2.8 1.0 1.0 peak 5067 weight 1.00000E+00 volume 5.86913E+06 ppm1 0.897 ppm2 0.976
ASSI {914} ( resid 142 and name HD2#) (( resid 143 and name HB1 )) 3.245 1.545 3.095 peak 5072 weight 1.00000E+00 volume 5.55493E+05 ppm1 0.892 ppm2 1.817 !2
ASSI {915} ( resid 142 and name HD2#) (( resid 143 and name HD1 )) 3.239 1.439 1.439 peak 5083 weight 1.00000E+00 volume 6.49059E+05 ppm1 0.897 ppm2 3.659
ASSI {916} ( resid 142 and name HD2#) (( resid 147 and name HA2 )) 3.222 1.522 1.892 peak 5085 weight 1.00000E+00 volume 5.73845E+05 ppm1 0.898 ppm2 3.889 !1
ASSI {917} ( resid 142 and name HD2#) (( resid 147 and name HA1 )) 3.207 1.407 1.407 peak 5087 weight 1.00000E+00 volume 8.10609E+05 ppm1 0.896 ppm2 4.309
ASSI {918} ( resid 142 and name HD2#) (( resid 146 and name HE )) 3.905 2.205 2.645 peak 5095 weight 1.00000E+00 volume 1.34842E+05 ppm1 0.895 ppm2 7.038 !1
ASSI {919} ( resid 142 and name HD1#) (( resid 171 and name HG2 )) 3.699 1.999 2.898 peak 9855 weight 1.00000E+00 volume 2.29043E+05 ppm1 2.543 ppm2 0.972 !1
ASSI {920} (( resid 143 and name HB1 )) (( resid 143 and name HB2 )) 2.418 0.6185 0.6185 peak 2365 weight 1.00000E+00 volume 2.76091E+06 ppm1 2.444 ppm2 1.823
ASSI {921} (( resid 143 and name HB1 )) ( resid 172 and name HB# ) 2.923 1.223 2.683 peak 2384 weight 1.00000E+00 volume 4.97356E+05 ppm1 1.825 ppm2 4.219 !2
ASSI {922} (( resid 146 and name HB1 )) (( resid 143 and name HD2 )) 3.564 1.864 2.704 peak 3036 weight 1.00000E+00 volume 1.10456E+05 ppm1 1.909 ppm2 3.630 !1
ASSI {923} (( resid 143 and name HG2 )) (( resid 143 and name HD1 )) 2.486 0.6865 0.6865 peak 3352 weight 1.00000E+00 volume 1.88225E+06 ppm1 3.659 ppm2 2.019
ASSI {924} (( resid 143 and name HD1 )) (( resid 143 and name HB1 )) 2.755 0.9545 0.9545 peak 3625 weight 1.00000E+00 volume 6.82910E+05 ppm1 3.660 ppm2 1.816
ASSI {925} (( resid 143 and name HG1 )) (( resid 171 and name HB1 )) 2.844 1.144 2.554 peak 3937 weight 1.00000E+00 volume 4.57732E+05 ppm1 2.529 ppm2 2.043 !2
ASSI {926} (( resid 143 and name HG1 )) (( resid 171 and name HB2 )) 3.102 1.402 3.162 peak 3938 weight 1.00000E+00 volume 2.68926E+05 ppm1 1.485 ppm2 2.049 !2
ASSI {927} (( resid 143 and name HB2 )) (( resid 171 and name HB2 )) 2.744 1.044 3.435 peak 3940 weight 1.00000E+00 volume 7.50870E+05 ppm1 1.487 ppm2 2.425 !2
ASSI {928} (( resid 143 and name HD2 )) (( resid 171 and name HB2 )) 3.256 1.556 2.316 peak 3944 weight 1.00000E+00 volume 1.45903E+05 ppm1 1.486 ppm2 3.616 !1
ASSI {929} (( resid 143 and name HD1 )) (( resid 171 and name HB2 )) 3.172 1.372 1.372 peak 3945 weight 1.00000E+00 volume 1.71826E+05 ppm1 1.484 ppm2 3.660
ASSI {930} (( resid 143 and name HD1 )) (( resid 171 and name HB1 )) 3.372 1.571 1.571 peak 3946 weight 1.00000E+00 volume 1.44024E+05 ppm1 2.532 ppm2 3.663
ASSI {931} (( resid 143 and name HG1 )) (( resid 171 and name HG2 )) 2.955 1.255 2.955 peak 4212 weight 1.00000E+00 volume 4.13169E+05 ppm1 2.541 ppm2 2.033 !2
ASSI {932} (( resid 143 and name HD1 )) (( resid 171 and name HG1 )) 3.161 1.361 1.361 peak 4229 weight 1.00000E+00 volume 2.24043E+05 ppm1 2.338 ppm2 3.652
ASSI {933} (( resid 143 and name HG1 )) (( resid 143 and name HB1 )) 2.657 0.857 0.857 peak 4546 weight 1.00000E+00 volume 1.03859E+06 ppm1 2.052 ppm2 1.821
ASSI {934} (( resid 143 and name HG2 )) (( resid 143 and name HB1 )) 2.648 0.8485 0.8485 peak 4547 weight 1.00000E+00 volume 1.01409E+06 ppm1 2.013 ppm2 1.816
ASSI {935} (( resid 143 and name HG1 )) (( resid 143 and name HB2 )) 2.599 0.7985 0.7985 peak 4548 weight 1.00000E+00 volume 1.22850E+06 ppm1 2.054 ppm2 2.431
ASSI {936} (( resid 143 and name HG2 )) (( resid 143 and name HB2 )) 2.608 0.808 0.808 peak 4549 weight 1.00000E+00 volume 1.19937E+06 ppm1 2.008 ppm2 2.435
ASSI {937} (( resid 143 and name HG2 )) (( resid 143 and name HD2 )) 2.57 0.77 0.77 peak 4559 weight 1.00000E+00 volume 1.29450E+06 ppm1 2.012 ppm2 3.613
ASSI {938} (( resid 143 and name HG1 )) (( resid 143 and name HD1 )) 2.54 0.74 0.74 peak 4561 weight 1.00000E+00 volume 1.54632E+06 ppm1 2.056 ppm2 3.666
ASSI {939} (( resid 143 and name HD1 )) (( resid 143 and name HB2 )) 2.887 1.087 1.087 peak 6827 weight 1.00000E+00 volume 4.29212E+05 ppm1 3.672 ppm2 2.440
ASSI {940} (( resid 143 and name HD2 )) (( resid 143 and name HB2 )) 3.01 1.21 1.21 peak 6828 weight 1.00000E+00 volume 3.82690E+05 ppm1 3.614 ppm2 2.440
ASSI {941} (( resid 143 and name HG1 )) (( resid 143 and name HD2 )) 2.714 0.914 0.914 peak 6832 weight 1.00000E+00 volume 8.17850E+05 ppm1 3.610 ppm2 2.053
ASSI {942} (( resid 143 and name HD2 )) (( resid 143 and name HB1 )) 2.787 0.9865 0.9865 peak 6833 weight 1.00000E+00 volume 6.53248E+05 ppm1 3.608 ppm2 1.822
ASSI {943} (( resid 143 and name HG1 )) (( resid 144 and name HB2 )) 3.252 1.552 3.472 peak 7941 weight 1.00000E+00 volume 2.04245E+05 ppm1 2.716 ppm2 2.052 !2
ASSI {944} (( resid 143 and name HD1 )) (( resid 171 and name HG2 )) 3.0 1.2 1.2 peak 9859 weight 1.00000E+00 volume 4.55288E+05 ppm1 2.544 ppm2 3.646
ASSI {945} (( resid 174 and name HD2 )) (( resid 144 and name HB1 )) 2.398 0.698 6.768 peak 6242 weight 1.00000E+00 volume 2.81588E+06 ppm1 2.542 ppm2 2.366 !2
ASSI {946} (( resid 174 and name HD2 )) (( resid 144 and name HB2 )) 2.748 1.048 6.948 peak 7940 weight 1.00000E+00 volume 6.27936E+05 ppm1 2.708 ppm2 2.369 !2
ASSI {947} (( resid 146 and name HB2 )) (( resid 144 and name HB1 )) 2.925 1.125 1.125 peak 7944 weight 1.00000E+00 volume 4.21230E+05 ppm1 2.552 ppm2 1.596
OR {947} (( resid 144 and name HB1 )) ( resid 146 and name HG# )
ASSI {948} (( resid 144 and name HB2 )) ( resid 146 and name HD# ) 2.631 0.8315 0.8315 peak 7946 weight 1.00000E+00 volume 1.10861E+06 ppm1 2.716 ppm2 3.217
ASSI {949} (( resid 144 and name HB1 )) ( resid 146 and name HD# ) 2.598 0.898 1.527 peak 7948 weight 1.00000E+00 volume 1.28508E+06 ppm1 2.553 ppm2 3.208 !1
ASSI {950} (( resid 144 and name HB2 )) ( resid 146 and name HG# ) 2.995 1.195 1.195 peak 7989 weight 1.00000E+00 volume 3.66888E+05 ppm1 1.611 ppm2 2.734
ASSI {951} (( resid 174 and name HB1 )) ( resid 145 and name HE# ) 3.409 1.609 1.609 peak 2194 weight 1.00000E+00 volume 3.05358E+05 ppm1 1.736 ppm2 6.712
ASSI {952} ( resid 146 and name HD# ) (( resid 145 and name HB1 )) 2.358 0.658 4.448 peak 3698 weight 1.00000E+00 volume 2.81812E+06 ppm1 3.210 ppm2 1.865 !2
ASSI {953} (( resid 174 and name HD2 )) (( resid 145 and name HB2 )) 3.175 1.475 2.384 peak 4048 weight 1.00000E+00 volume 2.32870E+05 ppm1 2.372 ppm2 2.960 !1
ASSI {954} (( resid 74 and name HB1 )) (( resid 145 and name HB1 )) 3.277 1.577 5.047 peak 5284 weight 1.00000E+00 volume 1.85719E+05 ppm1 2.363 ppm2 1.871 !2
ASSI {955} ( resid 145 and name HD# ) (( resid 174 and name HG2 )) 3.201 1.401 1.401 peak 7579 weight 1.00000E+00 volume 4.91116E+05 ppm1 1.287 ppm2 6.707
OR {955} ( resid 145 and name HE# ) (( resid 174 and name HG2 ))
ASSI {956} (( resid 174 and name HB1 )) (( resid 145 and name HB2 )) 3.103 1.403 3.762 peak 8106 weight 1.00000E+00 volume 2.41937E+05 ppm1 2.947 ppm2 1.738 !1
ASSI {957} (( resid 145 and name HB1 )) (( resid 145 and name HB2 )) 2.683 0.883 0.883 peak 8108 weight 1.00000E+00 volume 8.89130E+05 ppm1 1.866 ppm2 2.947
ASSI {958} ( resid 146 and name HG# ) ( resid 74 and name HE# ) 3.268 1.468 1.468 peak 2130 weight 1.00000E+00 volume 8.36423E+05 ppm1 2.408 ppm2 1.586
OR {958} (( resid 146 and name HB2 )) ( resid 74 and name HE# )
ASSI {959} (( resid 146 and name HB1 )) ( resid 146 and name HG# ) 2.332 0.532 0.532 peak 3028 weight 1.00000E+00 volume 3.14733E+06 ppm1 1.915 ppm2 1.587
OR {959} (( resid 146 and name HB1 )) (( resid 146 and name HB2 ))
ASSI {960} (( resid 146 and name HB1 )) ( resid 146 and name HD# ) 3.061 1.26 1.26 peak 3034 weight 1.00000E+00 volume 3.65955E+05 ppm1 1.910 ppm2 3.224
ASSI {961} (( resid 174 and name HD1 )) ( resid 146 and name HG# ) 2.952 1.252 5.492 peak 4041 weight 1.00000E+00 volume 4.98185E+05 ppm1 2.173 ppm2 1.590 !1
ASSI {962} ( resid 146 and name HD# ) (( resid 147 and name HA2 )) 2.853 1.153 3.843 peak 5287 weight 1.00000E+00 volume 5.41020E+05 ppm1 3.866 ppm2 3.231 !1
ASSI {963} ( resid 146 and name HG# ) ( resid 146 and name HD# ) 2.341 0.5405 0.5405 peak 7990 weight 1.00000E+00 volume 3.52244E+06 ppm1 1.613 ppm2 3.215
ASSI {964} (( resid 74 and name HG2 )) ( resid 146 and name HD# ) 3.361 1.561 1.561 peak 8508 weight 1.00000E+00 volume 1.43202E+05 ppm1 2.603 ppm2 3.223
ASSI {965} (( resid 171 and name HG1 )) (( resid 147 and name HA2 )) 3.319 1.619 4.808 peak 4231 weight 1.00000E+00 volume 1.48766E+05 ppm1 2.331 ppm2 3.877 !2
ASSI {966} (( resid 148 and name HG1 )) (( resid 148 and name HG2 )) 2.38 0.5795 0.5795 peak 2059 weight 1.00000E+00 volume 2.98920E+06 ppm1 1.522 ppm2 1.844
OR {966} (( resid 148 and name HB2 )) (( resid 148 and name HG2 ))
ASSI {967} (( resid 148 and name HG2 )) (( resid 148 and name HD1 )) 2.809 1.009 1.009 peak 2063 weight 1.00000E+00 volume 6.19231E+05 ppm1 1.518 ppm2 3.169
ASSI {968} (( resid 148 and name HG1 )) (( resid 148 and name HD1 )) 3.09 1.289 1.289 peak 2064 weight 1.00000E+00 volume 2.66192E+05 ppm1 1.849 ppm2 3.172
ASSI {969} (( resid 148 and name HG2 )) ( resid 150 and name HE# ) 3.495 1.695 1.695 peak 2071 weight 1.00000E+00 volume 1.94719E+05 ppm1 1.519 ppm2 6.707
ASSI {970} (( resid 148 and name HG2 )) ( resid 58 and name HD# ) 3.43 1.63 1.63 peak 2073 weight 1.00000E+00 volume 2.49997E+05 ppm1 1.517 ppm2 7.203
ASSI {971} (( resid 148 and name HG2 )) (( resid 148 and name HE )) 3.267 1.467 1.467 peak 2075 weight 1.00000E+00 volume 2.25618E+05 ppm1 1.517 ppm2 7.607
ASSI {972} (( resid 148 and name HB2 )) ( resid 76 and name HD1#) 3.413 1.613 1.613 peak 2586 weight 1.00000E+00 volume 2.82201E+05 ppm1 0.591 ppm2 1.837
OR {972} (( resid 148 and name HG1 )) ( resid 76 and name HD1#)
ASSI {973} (( resid 148 and name HD2 )) ( resid 76 and name HD1#) 3.721 2.021 3.121 peak 2588 weight 1.00000E+00 volume 3.00020E+05 ppm1 0.602 ppm2 3.287 !1
ASSI {974} (( resid 148 and name HB1 )) (( resid 148 and name HG1 )) 2.481 0.6805 0.6805 peak 5189 weight 1.00000E+00 volume 1.91783E+06 ppm1 1.679 ppm2 1.833
OR {974} (( resid 148 and name HB1 )) (( resid 148 and name HB2 ))
ASSI {975} (( resid 148 and name HB1 )) (( resid 148 and name HG2 )) 2.614 0.814 0.814 peak 5192 weight 1.00000E+00 volume 9.97274E+05 ppm1 1.671 ppm2 1.524
ASSI {976} (( resid 148 and name HB1 )) ( resid 150 and name HE# ) 3.499 1.699 1.699 peak 5208 weight 1.00000E+00 volume 1.98407E+05 ppm1 1.682 ppm2 6.708
ASSI {977} (( resid 148 and name HB2 )) ( resid 150 and name HE# ) 3.654 1.854 1.854 peak 5209 weight 1.00000E+00 volume 1.01541E+05 ppm1 1.841 ppm2 6.718
ASSI {978} (( resid 148 and name HB2 )) ( resid 58 and name HE# ) 3.727 1.927 1.927 peak 5210 weight 1.00000E+00 volume 8.21253E+04 ppm1 1.845 ppm2 6.833
ASSI {979} (( resid 148 and name HB1 )) ( resid 58 and name HD# ) 3.408 1.708 2.918 peak 5211 weight 1.00000E+00 volume 2.29883E+05 ppm1 1.673 ppm2 7.210 !2
ASSI {980} (( resid 148 and name HD1 )) (( resid 148 and name HD2 )) 2.28 0.4795 0.4795 peak 5713 weight 1.00000E+00 volume 3.72886E+06 ppm1 3.288 ppm2 3.168
ASSI {981} (( resid 148 and name HD2 )) (( resid 51 and name HB2 )) 3.406 1.706 4.426 peak 5717 weight 1.00000E+00 volume 1.69963E+05 ppm1 3.288 ppm2 2.600 !2
ASSI {982} (( resid 148 and name HB2 )) (( resid 148 and name HD2 )) 2.636 0.836 0.836 peak 5718 weight 1.00000E+00 volume 1.03021E+06 ppm1 3.289 ppm2 1.851
OR {982} (( resid 148 and name HG1 )) (( resid 148 and name HD2 ))
ASSI {983} (( resid 148 and name HB1 )) (( resid 148 and name HD2 )) 2.586 0.886 1.385 peak 5719 weight 1.00000E+00 volume 1.12612E+06 ppm1 3.290 ppm2 1.677 !1
ASSI {984} (( resid 148 and name HG2 )) (( resid 148 and name HD2 )) 2.807 1.007 1.007 peak 5720 weight 1.00000E+00 volume 6.31574E+05 ppm1 3.297 ppm2 1.527
ASSI {985} (( resid 148 and name HD2 )) ( resid 150 and name HE# ) 3.286 1.486 1.486 peak 5725 weight 1.00000E+00 volume 3.40569E+05 ppm1 3.297 ppm2 6.715
ASSI {986} (( resid 148 and name HD2 )) ( resid 58 and name HE# ) 3.276 1.476 1.476 peak 5726 weight 1.00000E+00 volume 3.45293E+05 ppm1 3.302 ppm2 6.821
ASSI {987} (( resid 148 and name HD2 )) (( resid 148 and name HE )) 3.196 1.396 1.396 peak 5729 weight 1.00000E+00 volume 1.95203E+05 ppm1 3.295 ppm2 7.615
ASSI {988} (( resid 148 and name HB2 )) (( resid 148 and name HD1 )) 2.956 1.156 1.156 peak 10211 weight 1.00000E+00 volume 3.91252E+05 ppm1 1.821 ppm2 3.152
ASSI {989} (( resid 149 and name HB2 )) (( resid 149 and name HG2 )) 3.069 1.269 1.269 peak 7894 weight 1.00000E+00 volume 2.78896E+05 ppm1 2.511 ppm2 1.767
ASSI {990} ( resid 62 and name HD1#) (( resid 149 and name HB1 )) 3.522 1.822 3.713 peak 8558 weight 1.00000E+00 volume 3.31266E+05 ppm1 1.564 ppm2 0.346 !2
ASSI {991} ( resid 74 and name HE# ) (( resid 149 and name HE21)) 3.593 1.793 1.793 peak 9094 weight 1.00000E+00 volume 4.21900E+05 ppm1 2.407 ppm2 8.304
ASSI {992} ( resid 170 and name HG2#) (( resid 150 and name HB1 )) 3.534 1.834 2.684 peak 2621 weight 1.00000E+00 volume 2.81012E+05 ppm1 0.485 ppm2 3.568 !1
ASSI {993} (( resid 164 and name HA1 )) (( resid 150 and name HB1 )) 3.608 1.808 1.808 peak 5161 weight 1.00000E+00 volume 9.76195E+04 ppm1 4.572 ppm2 3.577
ASSI {994} (( resid 150 and name HB2 )) ( resid 176 and name HD1#) 3.947 2.247 4.617 peak 5501 weight 1.00000E+00 volume 1.72243E+05 ppm1 0.666 ppm2 2.534 !2
ASSI {995} (( resid 150 and name HB2 )) (( resid 163 and name HD1 )) 3.274 1.474 1.474 peak 8149 weight 1.00000E+00 volume 1.60471E+05 ppm1 2.534 ppm2 6.216
ASSI {996} (( resid 150 and name HB1 )) ( resid 150 and name HE# ) 4.08 2.28 2.28 peak 8150 weight 1.00000E+00 volume 7.77351E+04 ppm1 3.586 ppm2 6.739
ASSI {997} (( resid 150 and name HB1 )) (( resid 163 and name HB2 )) 3.537 1.736 1.736 peak 9374 weight 1.00000E+00 volume 1.12129E+05 ppm1 3.284 ppm2 3.566
ASSI {998} (( resid 150 and name HB1 )) ( resid 165 and name HB# ) 3.692 1.893 1.893 peak 11275 weight 1.00000E+00 volume 1.87574E+05 ppm1 0.824 ppm2 3.562
ASSI {999} ( resid 48 and name HB# ) ( resid 151 and name HD# ) 3.292 1.492 1.492 peak 3477 weight 1.00000E+00 volume 1.63544E+06 ppm1 0.758 ppm2 1.095
ASSI {1000} (( resid 151 and name HB2 )) ( resid 151 and name HD# ) 2.803 1.002 1.002 peak 3478 weight 1.00000E+00 volume 2.05527E+06 ppm1 0.760 ppm2 1.169
ASSI {1001} (( resid 63 and name HD1 )) ( resid 151 and name HD# ) 3.631 1.931 3.621 peak 3482 weight 1.00000E+00 volume 2.44932E+05 ppm1 0.756 ppm2 4.164 !1
ASSI {1002} (( resid 151 and name HB2 )) ( resid 61 and name HG2#) 2.955 1.255 2.255 peak 4573 weight 1.00000E+00 volume 1.25781E+06 ppm1 0.694 ppm2 1.165 !1
ASSI {1003} (( resid 151 and name HB2 )) ( resid 46 and name HG2#) 2.838 1.138 4.178 peak 4713 weight 1.00000E+00 volume 1.86011E+06 ppm1 0.907 ppm2 1.179 !3
ASSI {1004} (( resid 151 and name HB2 )) (( resid 61 and name HB )) 2.807 1.107 3.037 peak 5578 weight 1.00000E+00 volume 6.38637E+05 ppm1 2.068 ppm2 1.161 !2
ASSI {1005} (( resid 151 and name HB1 )) (( resid 151 and name HG )) 2.916 1.116 1.116 peak 6943 weight 1.00000E+00 volume 4.32741E+05 ppm1 1.904 ppm2 1.369
ASSI {1006} ( resid 61 and name HD1#) (( resid 151 and name HB2 )) 2.76 0.9605 0.9605 peak 7996 weight 1.00000E+00 volume 2.57801E+06 ppm1 0.671 ppm2 1.154
ASSI {1007} ( resid 152 and name HD2#) ( resid 96 and name HG2#) 3.851 2.151 2.631 peak 5807 weight 1.00000E+00 volume 4.86366E+05 ppm1 -0.434 ppm2 0.699 !1
ASSI {1008} ( resid 152 and name HD1#) (( resid 96 and name HG12)) 3.006 1.306 4.806 peak 6275 weight 1.00000E+00 volume 1.22800E+06 ppm1 -0.558 ppm2 0.159 !3
ASSI {1009} ( resid 152 and name HD1#) (( resid 96 and name HB )) 3.074 1.374 4.344 peak 6276 weight 1.00000E+00 volume 9.28086E+05 ppm1 -0.558 ppm2 0.037 !3
ASSI {1010} ( resid 152 and name HD1#) ( resid 98 and name HG2#) 3.545 1.845 3.315 peak 6277 weight 1.00000E+00 volume 9.02771E+05 ppm1 -0.561 ppm2 0.412 !2
ASSI {1011} ( resid 152 and name HD2#) (( resid 96 and name HB )) 3.213 1.513 2.553 peak 6279 weight 1.00000E+00 volume 6.79848E+05 ppm1 0.712 ppm2 0.040 !1
ASSI {1012} ( resid 152 and name HD1#) (( resid 163 and name HB1 )) 3.787 1.987 1.987 peak 6286 weight 1.00000E+00 volume 1.42952E+05 ppm1 -0.554 ppm2 2.494
ASSI {1013} ( resid 152 and name HD2#) (( resid 163 and name HB1 )) 3.127 1.427 2.576 peak 6290 weight 1.00000E+00 volume 8.17221E+05 ppm1 0.712 ppm2 2.492 !1
ASSI {1014} ( resid 152 and name HD2#) (( resid 96 and name HG12)) 3.611 1.911 2.461 peak 6680 weight 1.00000E+00 volume 2.65386E+05 ppm1 0.155 ppm2 0.704 !1
ASSI {1015} ( resid 152 and name HD2#) (( resid 96 and name HG11)) 3.621 1.821 1.821 peak 6681 weight 1.00000E+00 volume 2.74409E+05 ppm1 0.896 ppm2 0.701
ASSI {1016} ( resid 152 and name HD2#) (( resid 98 and name HB )) 3.636 1.936 3.986 peak 6778 weight 1.00000E+00 volume 1.84403E+05 ppm1 1.703 ppm2 0.683 !2
ASSI {1017} ( resid 152 and name HD2#) ( resid 98 and name HG2#) 3.325 1.625 2.085 peak 8470 weight 1.00000E+00 volume 1.54568E+06 ppm1 0.423 ppm2 0.703 !1
ASSI {1018} ( resid 152 and name HD2#) ( resid 96 and name HD1#) 3.275 1.475 1.475 peak 8604 weight 1.00000E+00 volume 1.68609E+06 ppm1 -0.556 ppm2 0.703
ASSI {1019} (( resid 157 and name HB2 )) (( resid 163 and name HB1 )) 3.146 1.446 2.436 peak 4251 weight 1.00000E+00 volume 1.80027E+05 ppm1 3.203 ppm2 2.498 !2
ASSI {1020} (( resid 157 and name HB1 )) (( resid 157 and name HB2 )) 3.032 1.232 1.232 peak 4252 weight 1.00000E+00 volume 2.64275E+05 ppm1 3.198 ppm2 3.802
ASSI {1021} (( resid 161 and name HG11)) ( resid 159 and name HE# ) 3.388 1.587 1.587 peak 3303 weight 1.00000E+00 volume 1.26962E+05 ppm1 1.330 ppm2 2.894
ASSI {1022} (( resid 161 and name HG12)) ( resid 159 and name HE# ) 3.535 1.735 1.735 peak 3304 weight 1.00000E+00 volume 1.08147E+05 ppm1 1.259 ppm2 2.886
ASSI {1023} ( resid 159 and name HD# ) ( resid 161 and name HD1#) 2.894 1.194 2.224 peak 3923 weight 1.00000E+00 volume 1.20197E+06 ppm1 1.617 ppm2 0.749 !1
OR {1023} ( resid 159 and name HD# ) ( resid 161 and name HG2#)
ASSI {1024} ( resid 161 and name HG2#) (( resid 159 and name HB1 )) 2.679 0.979 2.01 peak 4061 weight 1.00000E+00 volume 4.04660E+06 ppm1 0.736 ppm2 1.569 !1
ASSI {1025} ( resid 161 and name HG2#) ( resid 159 and name HE# ) 2.926 1.226 2.376 peak 4066 weight 1.00000E+00 volume 1.95386E+06 ppm1 0.734 ppm2 2.879 !1
ASSI {1026} (( resid 159 and name HG1 )) ( resid 159 and name HD# ) 2.498 0.698 0.698 peak 4698 weight 1.00000E+00 volume 2.03366E+06 ppm1 1.333 ppm2 1.608
ASSI {1027} (( resid 159 and name HG1 )) ( resid 159 and name HE# ) 2.909 1.109 1.109 peak 4701 weight 1.00000E+00 volume 4.93191E+05 ppm1 1.332 ppm2 2.877
ASSI {1028} (( resid 160 and name HD1 )) (( resid 159 and name HG1 )) 3.515 1.715 1.715 peak 4705 weight 1.00000E+00 volume 8.69524E+04 ppm1 1.324 ppm2 4.108
ASSI {1029} (( resid 159 and name HG2 )) (( resid 159 and name HB1 )) 2.68 0.88 0.88 peak 6134 weight 1.00000E+00 volume 9.67648E+05 ppm1 1.570 ppm2 1.197
ASSI {1030} (( resid 159 and name HB1 )) ( resid 159 and name HE# ) 3.181 1.381 1.381 peak 6137 weight 1.00000E+00 volume 1.84968E+05 ppm1 1.568 ppm2 2.897
ASSI {1031} (( resid 160 and name HD1 )) (( resid 159 and name HB1 )) 3.016 1.216 1.216 peak 6140 weight 1.00000E+00 volume 3.59483E+05 ppm1 1.564 ppm2 4.095
ASSI {1032} (( resid 159 and name HB2 )) ( resid 159 and name HE# ) 2.846 1.046 1.046 peak 6970 weight 1.00000E+00 volume 5.58736E+05 ppm1 2.881 ppm2 1.969
ASSI {1033} ( resid 159 and name HD# ) ( resid 159 and name HE# ) 2.299 0.499 0.499 peak 6971 weight 1.00000E+00 volume 4.11412E+06 ppm1 2.888 ppm2 1.597
ASSI {1034} (( resid 161 and name HB )) (( resid 159 and name HB2 )) 3.187 1.487 3.447 peak 8099 weight 1.00000E+00 volume 1.65231E+05 ppm1 1.659 ppm2 1.990 !2
ASSI {1035} ( resid 161 and name HD1#) ( resid 159 and name HE# ) 3.694 1.894 1.894 peak 8857 weight 1.00000E+00 volume 2.72860E+05 ppm1 0.746 ppm2 2.900
ASSI {1036} (( resid 159 and name HG1 )) (( resid 159 and name HG2 )) 2.275 0.475 0.475 peak 10051 weight 1.00000E+00 volume 5.06745E+06 ppm1 1.333 ppm2 1.183
ASSI {1037} (( resid 159 and name HG1 )) (( resid 159 and name HB1 )) 2.5 0.7 0.7 peak 10052 weight 1.00000E+00 volume 2.06194E+06 ppm1 1.331 ppm2 1.546
ASSI {1038} (( resid 159 and name HG1 )) ( resid 160 and name HG# ) 3.213 1.513 2.633 peak 10054 weight 1.00000E+00 volume 1.99308E+05 ppm1 1.332 ppm2 1.739 !1
ASSI {1039} (( resid 159 and name HG2 )) ( resid 159 and name HE# ) 2.576 0.776 0.776 peak 10835 weight 1.00000E+00 volume 1.34628E+06 ppm1 2.894 ppm2 1.184
ASSI {1040} (( resid 160 and name HD1 )) ( resid 160 and name HG# ) 3.152 1.353 1.353 peak 2147 weight 1.00000E+00 volume 2.51612E+05 ppm1 4.099 ppm2 1.741
ASSI {1041} (( resid 160 and name HD1 )) (( resid 168 and name HB2 )) 3.416 1.716 3.516 peak 5247 weight 1.00000E+00 volume 1.70953E+05 ppm1 1.236 ppm2 4.108 !2
ASSI {1042} ( resid 170 and name HG1#) (( resid 160 and name HB1 )) 3.199 1.499 3.229 peak 5405 weight 1.00000E+00 volume 5.75860E+05 ppm1 1.511 ppm2 0.799 !1
ASSI {1043} (( resid 160 and name HB2 )) ( resid 160 and name HG# ) 2.915 1.115 1.115 peak 5409 weight 1.00000E+00 volume 4.16004E+05 ppm1 1.012 ppm2 1.721
ASSI {1044} (( resid 160 and name HB2 )) (( resid 160 and name HD1 )) 3.463 1.663 1.663 peak 5412 weight 1.00000E+00 volume 9.33109E+04 ppm1 1.011 ppm2 4.100
ASSI {1045} (( resid 160 and name HB1 )) (( resid 160 and name HD1 )) 3.234 1.434 1.434 peak 5413 weight 1.00000E+00 volume 2.10801E+05 ppm1 1.519 ppm2 4.098
ASSI {1046} (( resid 160 and name HB2 )) (( resid 163 and name HH2 )) 3.675 1.875 1.875 peak 5419 weight 1.00000E+00 volume 1.25975E+05 ppm1 1.017 ppm2 6.494
ASSI {1047} (( resid 160 and name HD2 )) (( resid 168 and name HD1 )) 3.376 1.676 2.696 peak 5622 weight 1.00000E+00 volume 1.42561E+05 ppm1 3.703 ppm2 3.465 !2
ASSI {1048} (( resid 160 and name HB2 )) (( resid 168 and name HD1 )) 3.391 1.591 1.591 peak 5629 weight 1.00000E+00 volume 7.88106E+04 ppm1 3.716 ppm2 0.996
ASSI {1049} (( resid 160 and name HD1 )) (( resid 168 and name HB1 )) 3.096 1.396 1.806 peak 10230 weight 1.00000E+00 volume 2.85158E+05 ppm1 1.667 ppm2 4.106 !1
ASSI {1050} (( resid 161 and name HG11)) (( resid 161 and name HG12)) 2.227 0.427 0.427 peak 3298 weight 1.00000E+00 volume 5.75345E+06 ppm1 1.336 ppm2 1.255
ASSI {1051} (( resid 161 and name HG11)) ( resid 161 and name HD1#) 2.615 0.815 0.815 peak 3300 weight 1.00000E+00 volume 3.73843E+06 ppm1 1.336 ppm2 0.741
OR {1051} (( resid 161 and name HG11)) ( resid 161 and name HG2#)
ASSI {1052} (( resid 163 and name HB1 )) ( resid 161 and name HG2#) 3.837 2.137 4.047 peak 4065 weight 1.00000E+00 volume 2.42867E+05 ppm1 0.736 ppm2 2.497 !2
ASSI {1053} (( resid 164 and name HA1 )) ( resid 161 and name HG2#) 3.388 1.688 3.357 peak 4072 weight 1.00000E+00 volume 5.35059E+05 ppm1 0.737 ppm2 4.565 !2
ASSI {1054} (( resid 164 and name HA2 )) ( resid 161 and name HD1#) 3.686 1.886 1.886 peak 5164 weight 1.00000E+00 volume 1.99888E+05 ppm1 3.773 ppm2 0.728
OR {1054} (( resid 164 and name HA2 )) ( resid 161 and name HG2#)
ASSI {1055} (( resid 162 and name HB2 )) ( resid 161 and name HG2#) 3.869 2.069 2.069 peak 5220 weight 1.00000E+00 volume 1.59176E+05 ppm1 3.278 ppm2 0.723
OR {1055} (( resid 162 and name HB2 )) ( resid 161 and name HD1#)
ASSI {1056} (( resid 168 and name HD1 )) ( resid 161 and name HG2#) 3.913 2.113 2.113 peak 5631 weight 1.00000E+00 volume 1.05840E+05 ppm1 3.716 ppm2 0.738
OR {1056} (( resid 168 and name HD1 )) ( resid 161 and name HD1#)
ASSI {1057} (( resid 168 and name HD2 )) ( resid 161 and name HG2#) 3.634 1.934 2.614 peak 5632 weight 1.00000E+00 volume 1.73179E+05 ppm1 3.658 ppm2 0.740 !1
OR {1057} (( resid 168 and name HD2 )) ( resid 161 and name HD1#)
ASSI {1058} (( resid 161 and name HB )) (( resid 161 and name HG12)) 2.639 0.839 0.839 peak 8098 weight 1.00000E+00 volume 1.16217E+06 ppm1 1.660 ppm2 1.258
ASSI {1059} (( resid 161 and name HB )) ( resid 161 and name HD1#) 2.686 0.886 0.886 peak 8100 weight 1.00000E+00 volume 3.10052E+06 ppm1 1.665 ppm2 0.738
OR {1059} (( resid 161 and name HB )) ( resid 161 and name HG2#)
ASSI {1060} (( resid 164 and name HA1 )) (( resid 161 and name HB )) 3.61 1.91 2.78 peak 8102 weight 1.00000E+00 volume 1.04875E+05 ppm1 1.664 ppm2 4.553 !1
ASSI {1061} (( resid 161 and name HG12)) ( resid 161 and name HD1#) 2.589 0.7895 0.7895 peak 8851 weight 1.00000E+00 volume 5.45364E+06 ppm1 0.747 ppm2 1.263
ASSI {1062} (( resid 164 and name HA1 )) ( resid 161 and name HD1#) 3.27 1.57 4.38 peak 8861 weight 1.00000E+00 volume 7.92805E+05 ppm1 0.746 ppm2 4.547 !2
ASSI {1063} (( resid 162 and name HB2 )) ( resid 165 and name HB# ) 3.713 2.013 3.013 peak 5221 weight 1.00000E+00 volume 1.78346E+05 ppm1 3.274 ppm2 0.835 !1
ASSI {1064} ( resid 170 and name HG2#) (( resid 163 and name HH2 )) 3.921 2.121 2.121 peak 2632 weight 1.00000E+00 volume 1.29989E+05 ppm1 0.476 ppm2 6.502
ASSI {1065} (( resid 163 and name HB1 )) (( resid 163 and name HB2 )) 2.781 0.9815 0.9815 peak 2848 weight 1.00000E+00 volume 7.14008E+05 ppm1 3.282 ppm2 2.501
ASSI {1066} ( resid 170 and name HG2#) (( resid 163 and name HB1 )) 4.027 2.327 3.127 peak 2850 weight 1.00000E+00 volume 7.18525E+04 ppm1 2.494 ppm2 0.492 !1
ASSI {1067} (( resid 170 and name HB )) (( resid 163 and name HB1 )) 3.255 1.555 5.364 peak 5122 weight 1.00000E+00 volume 1.89966E+05 ppm1 1.594 ppm2 2.502 !2
ASSI {1068} (( resid 164 and name HA2 )) (( resid 163 and name HB1 )) 3.444 1.744 3.084 peak 5163 weight 1.00000E+00 volume 1.35049E+05 ppm1 3.773 ppm2 2.493 !1
ASSI {1069} (( resid 163 and name HE1 )) ( resid 165 and name HB# ) 3.285 1.485 1.485 peak 8171 weight 1.00000E+00 volume 5.82777E+05 ppm1 0.830 ppm2 9.768
ASSI {1070} ( resid 170 and name HG2#) (( resid 163 and name HB2 )) 3.909 2.209 3.029 peak 9373 weight 1.00000E+00 volume 1.25300E+05 ppm1 3.286 ppm2 0.493 !1
ASSI {1071} ( resid 170 and name HG2#) (( resid 164 and name HA2 )) 3.351 1.651 6.111 peak 2620 weight 1.00000E+00 volume 5.11724E+05 ppm1 0.482 ppm2 3.748 !2
ASSI {1072} (( resid 164 and name HA1 )) (( resid 164 and name HA2 )) 2.409 0.6085 0.6085 peak 5167 weight 1.00000E+00 volume 2.77893E+06 ppm1 3.767 ppm2 4.559
ASSI {1073} ( resid 169 and name HB# ) ( resid 165 and name HB# ) 4.359 2.558 2.558 peak 2748 weight 1.00000E+00 volume 2.18548E+05 ppm1 1.452 ppm2 0.825
ASSI {1074} (( resid 168 and name HD1 )) ( resid 165 and name HB# ) 3.513 1.712 1.712 peak 8157 weight 1.00000E+00 volume 3.13421E+05 ppm1 0.828 ppm2 3.703
ASSI {1075} (( resid 167 and name HB2 )) (( resid 168 and name HD2 )) 2.575 0.7745 0.7745 peak 3074 weight 1.00000E+00 volume 1.44971E+06 ppm1 4.159 ppm2 3.651
ASSI {1076} (( resid 167 and name HB1 )) (( resid 167 and name HB2 )) 2.244 0.4435 0.4435 peak 3075 weight 1.00000E+00 volume 6.04732E+06 ppm1 3.778 ppm2 4.160
ASSI {1077} (( resid 167 and name HB2 )) ( resid 169 and name HB# ) 3.409 1.609 1.609 peak 3079 weight 1.00000E+00 volume 3.99891E+05 ppm1 4.161 ppm2 1.471
ASSI {1078} (( resid 167 and name HB1 )) ( resid 169 and name HB# ) 3.054 1.255 1.255 peak 3082 weight 1.00000E+00 volume 1.02366E+06 ppm1 3.775 ppm2 1.456
ASSI {1079} (( resid 167 and name HB1 )) (( resid 168 and name HD1 )) 2.538 0.838 1.488 peak 5620 weight 1.00000E+00 volume 1.65325E+06 ppm1 3.715 ppm2 3.773 !1
ASSI {1080} (( resid 167 and name HB1 )) (( resid 168 and name HD2 )) 2.594 0.794 0.794 peak 5621 weight 1.00000E+00 volume 1.23602E+06 ppm1 3.656 ppm2 3.776
ASSI {1081} (( resid 167 and name HB2 )) (( resid 168 and name HD1 )) 2.756 0.9565 0.9565 peak 5634 weight 1.00000E+00 volume 7.79195E+05 ppm1 3.722 ppm2 4.162
ASSI {1082} (( resid 168 and name HB1 )) ( resid 169 and name HB# ) 2.921 1.221 3.002 peak 2746 weight 1.00000E+00 volume 1.70208E+06 ppm1 1.457 ppm2 1.648 !1
ASSI {1083} (( resid 168 and name HD2 )) (( resid 168 and name HB1 )) 2.984 1.184 1.184 peak 5243 weight 1.00000E+00 volume 3.60428E+05 ppm1 1.661 ppm2 3.661
ASSI {1084} (( resid 168 and name HD2 )) (( resid 168 and name HB2 )) 2.963 1.163 1.163 peak 5244 weight 1.00000E+00 volume 3.50098E+05 ppm1 1.226 ppm2 3.652
ASSI {1085} (( resid 168 and name HD1 )) (( resid 168 and name HB2 )) 3.03 1.231 1.231 peak 5245 weight 1.00000E+00 volume 2.87180E+05 ppm1 1.224 ppm2 3.705
ASSI {1086} (( resid 168 and name HD1 )) (( resid 168 and name HB1 )) 3.058 1.258 1.258 peak 5246 weight 1.00000E+00 volume 3.14358E+05 ppm1 1.661 ppm2 3.711
ASSI {1087} (( resid 168 and name HD1 )) ( resid 169 and name HB# ) 3.533 1.733 1.733 peak 5625 weight 1.00000E+00 volume 2.38243E+05 ppm1 3.716 ppm2 1.467
ASSI {1088} (( resid 168 and name HD2 )) ( resid 169 and name HB# ) 3.519 1.719 1.719 peak 5626 weight 1.00000E+00 volume 2.57543E+05 ppm1 3.657 ppm2 1.466
ASSI {1089} ( resid 170 and name HG1#) (( resid 171 and name HG1 )) 3.894 2.194 2.844 peak 4221 weight 1.00000E+00 volume 1.52275E+05 ppm1 2.341 ppm2 0.806 !1
ASSI {1090} ( resid 170 and name HG2#) (( resid 171 and name HG1 )) 4.342 2.542 2.542 peak 4223 weight 1.00000E+00 volume 1.21514E+05 ppm1 2.337 ppm2 0.469
ASSI {1091} ( resid 170 and name HG2#) (( resid 173 and name HB1 )) 4.276 2.476 2.476 peak 4525 weight 1.00000E+00 volume 8.23912E+04 ppm1 3.778 ppm2 0.474
ASSI {1092} ( resid 170 and name HG2#) (( resid 173 and name HB2 )) 4.671 2.871 2.871 peak 4526 weight 1.00000E+00 volume 7.92376E+04 ppm1 3.522 ppm2 0.469
ASSI {1093} ( resid 170 and name HG1#) (( resid 170 and name HB )) 2.867 1.067 1.067 peak 5117 weight 1.00000E+00 volume 1.46674E+06 ppm1 1.603 ppm2 0.790
ASSI {1094} ( resid 170 and name HG2#) (( resid 170 and name HB )) 3.07 1.27 1.27 peak 5118 weight 1.00000E+00 volume 9.17336E+05 ppm1 1.603 ppm2 0.489
ASSI {1095} ( resid 170 and name HG1#) (( resid 98 and name HB )) 3.346 1.646 3.096 peak 6777 weight 1.00000E+00 volume 4.03128E+05 ppm1 1.707 ppm2 0.823 !1
ASSI {1096} (( resid 171 and name HG1 )) (( resid 171 and name HG2 )) 2.293 0.493 0.493 peak 4208 weight 1.00000E+00 volume 4.27993E+06 ppm1 2.335 ppm2 2.504
ASSI {1097} (( resid 171 and name HG1 )) (( resid 171 and name HE22)) 3.399 1.599 1.599 peak 4243 weight 1.00000E+00 volume 1.19773E+05 ppm1 2.332 ppm2 7.104
ASSI {1098} (( resid 171 and name HG1 )) (( resid 171 and name HE21)) 3.094 1.294 1.294 peak 4246 weight 1.00000E+00 volume 2.68696E+05 ppm1 2.335 ppm2 7.710
ASSI {1099} (( resid 171 and name HG2 )) (( resid 171 and name HE21)) 3.043 1.243 1.243 peak 9868 weight 1.00000E+00 volume 2.60182E+05 ppm1 2.538 ppm2 7.714
ASSI {1100} (( resid 173 and name HB1 )) (( resid 173 and name HB2 )) 3.273 1.473 1.473 peak 4523 weight 1.00000E+00 volume 1.88176E+05 ppm1 3.779 ppm2 3.530
ASSI {1101} (( resid 173 and name HB1 )) ( resid 173 and name HD# ) 3.822 2.022 2.022 peak 4533 weight 1.00000E+00 volume 1.16672E+05 ppm1 3.782 ppm2 6.967
ASSI {1102} (( resid 173 and name HB2 )) ( resid 173 and name HD# ) 3.179 1.38 1.38 peak 4534 weight 1.00000E+00 volume 4.18245E+05 ppm1 3.526 ppm2 6.969
ASSI {1103} ( resid 173 and name HE# ) (( resid 173 and name HB2 )) 3.496 1.696 1.696 peak 4535 weight 1.00000E+00 volume 1.99983E+05 ppm1 3.528 ppm2 7.248
ASSI {1104} ( resid 96 and name HG2#) ( resid 173 and name HE# ) 3.556 1.756 1.756 peak 5832 weight 1.00000E+00 volume 5.89324E+05 ppm1 -0.435 ppm2 7.253
ASSI {1105} ( resid 98 and name HD1#) ( resid 173 and name HD# ) 3.388 1.588 1.588 peak 6215 weight 1.00000E+00 volume 9.04931E+05 ppm1 0.302 ppm2 6.969
ASSI {1106} ( resid 173 and name HE# ) ( resid 98 and name HD1#) 3.329 1.529 1.529 peak 6217 weight 1.00000E+00 volume 1.07955E+06 ppm1 0.304 ppm2 7.251
ASSI {1107} ( resid 173 and name HE# ) ( resid 98 and name HG2#) 3.628 1.828 1.828 peak 8495 weight 1.00000E+00 volume 4.75697E+05 ppm1 0.421 ppm2 7.255
ASSI {1108} (( resid 173 and name HB2 )) ( resid 96 and name HD1#) 3.907 2.107 2.107 peak 8613 weight 1.00000E+00 volume 1.20562E+05 ppm1 -0.556 ppm2 3.540
ASSI {1109} (( resid 174 and name HB1 )) (( resid 174 and name HG2 )) 2.894 1.094 1.094 peak 2179 weight 1.00000E+00 volume 4.36084E+05 ppm1 1.741 ppm2 1.299
ASSI {1110} (( resid 174 and name HB1 )) (( resid 175 and name HE )) 2.808 1.108 4.088 peak 2196 weight 1.00000E+00 volume 5.77493E+05 ppm1 1.736 ppm2 6.755 !3
ASSI {1111} (( resid 174 and name HD1 )) (( resid 174 and name HD2 )) 2.352 0.552 0.552 peak 4031 weight 1.00000E+00 volume 3.64642E+06 ppm1 2.379 ppm2 2.186
ASSI {1112} (( resid 174 and name HD1 )) (( resid 174 and name HB1 )) 2.91 1.11 1.11 peak 4033 weight 1.00000E+00 volume 5.19634E+05 ppm1 2.177 ppm2 1.726
ASSI {1113} (( resid 174 and name HD2 )) (( resid 175 and name HG2 )) 2.689 0.989 2.879 peak 4035 weight 1.00000E+00 volume 9.42171E+05 ppm1 2.372 ppm2 1.660 !1
OR {1113} (( resid 174 and name HD2 )) (( resid 175 and name HD1 ))
ASSI {1114} (( resid 174 and name HD1 )) (( resid 175 and name HG2 )) 2.932 1.232 3.452 peak 4036 weight 1.00000E+00 volume 4.06800E+05 ppm1 2.171 ppm2 1.662 !2
OR {1114} (( resid 174 and name HD1 )) (( resid 175 and name HD1 ))
ASSI {1115} (( resid 174 and name HD2 )) (( resid 174 and name HG1 )) 2.808 1.007 1.007 peak 4039 weight 1.00000E+00 volume 7.13167E+05 ppm1 2.377 ppm2 1.539
ASSI {1116} (( resid 174 and name HD1 )) (( resid 174 and name HG2 )) 2.886 1.087 1.087 peak 4042 weight 1.00000E+00 volume 5.25391E+05 ppm1 2.179 ppm2 1.292
ASSI {1117} (( resid 174 and name HD2 )) (( resid 174 and name HG2 )) 2.728 0.928 0.928 peak 4043 weight 1.00000E+00 volume 9.34988E+05 ppm1 2.374 ppm2 1.301
ASSI {1118} (( resid 174 and name HD2 )) ( resid 176 and name HD1#) 3.879 2.179 3.939 peak 5500 weight 1.00000E+00 volume 1.70313E+05 ppm1 0.653 ppm2 2.368 !1
ASSI {1119} (( resid 174 and name HG1 )) (( resid 174 and name HG2 )) 2.633 0.8335 0.8335 peak 7552 weight 1.00000E+00 volume 1.22614E+06 ppm1 1.551 ppm2 1.294
ASSI {1120} (( resid 174 and name HD1 )) (( resid 174 and name HG1 )) 3.068 1.268 1.268 peak 7559 weight 1.00000E+00 volume 2.33424E+05 ppm1 1.554 ppm2 2.173
ASSI {1121} ( resid 177 and name HG# ) (( resid 175 and name HE )) 3.736 1.936 1.936 peak 2217 weight 1.00000E+00 volume 2.00600E+05 ppm1 0.586 ppm2 6.752
ASSI {1122} ( resid 94 and name HD# ) (( resid 175 and name HD2 )) 3.328 1.628 2.418 peak 2839 weight 1.00000E+00 volume 2.70300E+05 ppm1 2.798 ppm2 6.644 !1
ASSI {1123} ( resid 94 and name HE# ) (( resid 175 and name HD2 )) 3.537 1.837 3.596 peak 2841 weight 1.00000E+00 volume 2.02907E+05 ppm1 2.801 ppm2 6.835 !2
ASSI {1124} (( resid 175 and name HG1 )) ( resid 177 and name HG# ) 3.395 1.695 2.135 peak 5776 weight 1.00000E+00 volume 3.48424E+05 ppm1 -0.632 ppm2 0.571 !1
ASSI {1125} (( resid 175 and name HG1 )) (( resid 175 and name HE )) 3.49 1.69 1.69 peak 5783 weight 1.00000E+00 volume 1.49686E+05 ppm1 -0.644 ppm2 6.742
ASSI {1126} (( resid 175 and name HG1 )) ( resid 94 and name HE# ) 3.825 2.026 2.026 peak 5784 weight 1.00000E+00 volume 1.06647E+05 ppm1 -0.621 ppm2 6.844
ASSI {1127} (( resid 94 and name HB2 )) (( resid 175 and name HG2 )) 3.06 1.36 2.81 peak 6590 weight 1.00000E+00 volume 3.11206E+05 ppm1 2.698 ppm2 1.667 !3
OR {1127} (( resid 94 and name HB2 )) (( resid 175 and name HD1 ))
ASSI {1128} (( resid 94 and name HB1 )) (( resid 175 and name HG1 )) 3.462 1.762 3.922 peak 6791 weight 1.00000E+00 volume 1.95713E+05 ppm1 2.776 ppm2 -0.619 !4
ASSI {1129} ( resid 177 and name HG# ) (( resid 175 and name HD1 )) 3.556 1.756 1.756 peak 7524 weight 1.00000E+00 volume 2.97989E+05 ppm1 1.662 ppm2 0.575
ASSI {1130} (( resid 175 and name HB1 )) (( resid 175 and name HD1 )) 3.449 1.649 1.649 peak 7527 weight 1.00000E+00 volume 1.67312E+05 ppm1 1.651 ppm2 0.174
ASSI {1131} (( resid 175 and name HG1 )) (( resid 175 and name HD1 )) 3.211 1.411 1.411 peak 7528 weight 1.00000E+00 volume 3.40380E+05 ppm1 1.653 ppm2 -0.632
ASSI {1132} ( resid 94 and name HD# ) (( resid 175 and name HD1 )) 3.364 1.664 2.203 peak 7531 weight 1.00000E+00 volume 3.39103E+05 ppm1 1.655 ppm2 6.644 !1
ASSI {1133} (( resid 175 and name HB1 )) (( resid 175 and name HB2 )) 2.952 1.152 1.152 peak 8680 weight 1.00000E+00 volume 4.09125E+05 ppm1 0.810 ppm2 0.176
ASSI {1134} (( resid 175 and name HG1 )) (( resid 175 and name HB2 )) 3.33 1.53 1.53 peak 8682 weight 1.00000E+00 volume 9.80066E+04 ppm1 0.813 ppm2 -0.629
ASSI {1135} ( resid 177 and name HG# ) (( resid 175 and name HB2 )) 3.293 1.493 1.493 peak 8684 weight 1.00000E+00 volume 4.62613E+05 ppm1 0.804 ppm2 0.573
ASSI {1136} (( resid 175 and name HB1 )) (( resid 175 and name HD2 )) 3.399 1.599 1.599 peak 8688 weight 1.00000E+00 volume 1.16165E+05 ppm1 0.178 ppm2 2.799
ASSI {1137} (( resid 176 and name HB )) (( resid 176 and name HG11)) 2.733 0.9335 0.9335 peak 3163 weight 1.00000E+00 volume 8.96261E+05 ppm1 0.892 ppm2 1.626
ASSI {1138} ( resid 176 and name HD1#) (( resid 61 and name HG11)) 3.145 1.445 1.855 peak 5492 weight 1.00000E+00 volume 8.48490E+05 ppm1 0.663 ppm2 1.139 !1
ASSI {1139} ( resid 176 and name HD1#) (( resid 176 and name HB )) 2.893 1.093 1.093 peak 5496 weight 1.00000E+00 volume 1.76296E+06 ppm1 0.661 ppm2 1.639
ASSI {1140} ( resid 176 and name HG2#) (( resid 177 and name HB )) 3.09 1.39 2.699 peak 7072 weight 1.00000E+00 volume 7.70354E+05 ppm1 1.987 ppm2 0.757 !1
ASSI {1141} (( resid 176 and name HB )) ( resid 176 and name HG2#) 2.714 0.914 0.914 peak 8243 weight 1.00000E+00 volume 3.30006E+06 ppm1 0.771 ppm2 1.630
ASSI {1142} ( resid 176 and name HG2#) ( resid 62 and name HB# ) 3.021 1.321 4.34 peak 8244 weight 1.00000E+00 volume 1.34708E+06 ppm1 0.771 ppm2 1.393 !2
ASSI {1143} ( resid 94 and name HE# ) ( resid 176 and name HG2#) 4.444 2.644 2.644 peak 8258 weight 1.00000E+00 volume 1.59664E+05 ppm1 0.772 ppm2 6.849
ASSI {1144} ( resid 177 and name HG# ) (( resid 178 and name HB1 )) 3.612 1.912 2.322 peak 5944 weight 1.00000E+00 volume 2.54606E+05 ppm1 1.989 ppm2 0.567 !1
ASSI {1145} ( resid 177 and name HG# ) (( resid 177 and name HB )) 2.538 0.7375 0.7375 peak 7071 weight 1.00000E+00 volume 5.30576E+06 ppm1 1.993 ppm2 0.583
ASSI {1146} (( resid 88 and name HB2 )) (( resid 178 and name HB1 )) 2.716 1.016 4.406 peak 2327 weight 1.00000E+00 volume 8.43789E+05 ppm1 2.009 ppm2 1.491 !5
ASSI {1147} (( resid 178 and name HB2 )) (( resid 64 and name HB2 )) 3.181 1.481 3.181 peak 3843 weight 1.00000E+00 volume 2.55080E+05 ppm1 2.137 ppm2 1.834 !1
ASSI {1148} ( resid 88 and name HD2#) ( resid 178 and name HG# ) 3.106 1.406 1.866 peak 6559 weight 1.00000E+00 volume 1.07155E+06 ppm1 0.801 ppm2 2.197 !1
ASSI {1149} (( resid 41 and name HG1 )) (( resid 20 and name HE )) 3.112 1.412 3.912 peak 2326 weight 1.00000E+00 volume 2.35897E+05 ppm1 0.838 ppm2 7.225 !4
!ASSI {1150} (( resid 36 and name HB1 )) ( resid 79 and name HD# ) 2.304 0.604 5.774 peak 2502 weight 1.00000E+00 volume 3.87780E+06 ppm1 3.230 ppm2 1.860 !5
!ASSI {1151} (( resid 100 and name HB1 )) (( resid 98 and name HG12)) 3.095 1.395 6.585 peak 5476 weight 1.00000E+00 volume 2.42405E+05 ppm1 2.451 ppm2 0.731 !3
!ASSI {1152} ( resid 142 and name HD1#) ( resid 58 and name HE# ) 3.723 2.023 4.382 peak 4951 weight 1.00000E+00 volume 4.07967E+05 ppm1 0.989 ppm2 6.841 !2
!ASSI {1153} (( resid 41 and name HE1 )) ( resid 11 and name HD# ) 3.527 1.827 5.128 peak 2881 weight 1.00000E+00 volume 1.91151E+05 ppm1 1.732 ppm2 6.612 !3
!ASSI {1154} (( resid 14 and name HB2 )) (( resid 70 and name HB2 )) 2.461 0.761 6.101 peak 4349 weight 1.00000E+00 volume 2.10710E+06 ppm1 1.850 ppm2 2.364 !3
!ASSI {1155} (( resid 39 and name HB2 )) (( resid 17 and name HE22)) 3.602 1.902 5.542 peak 8312 weight 1.00000E+00 volume 8.20593E+04 ppm1 4.316 ppm2 6.897 !3
!ASSI {1156} (( resid 68 and name HG2 )) (( resid 41 and name HE1 )) 2.867 1.167 6.097 peak 2868 weight 1.00000E+00 volume 5.42318E+05 ppm1 1.730 ppm2 1.916 !2
!ASSI {1157} ( resid 79 and name HG# ) (( resid 52 and name HB2 )) 2.506 0.806 6.006 peak 6315 weight 1.00000E+00 volume 1.78528E+06 ppm1 1.227 ppm2 1.667 !4
!ASSI {1158} (( resid 93 and name HB1 )) (( resid 91 and name HA1 )) 3.487 1.787 5.177 peak 2915 weight 1.00000E+00 volume 1.30271E+05 ppm1 3.886 ppm2 1.962 !4
!ASSI {1159} ( resid 159 and name HD# ) (( resid 103 and name HB1 )) 3.109 1.409 5.308 peak 3924 weight 1.00000E+00 volume 2.65622E+05 ppm1 1.609 ppm2 2.400 !4
!ASSI {1160} (( resid 95 and name HE2 )) ( resid 133 and name HD# ) 3.309 1.609 4.83 peak 4793 weight 1.00000E+00 volume 6.32410E+05 ppm1 2.933 ppm2 0.752 !4
!ASSI {1161} (( resid 149 and name HG2 )) ( resid 142 and name HB# ) 3.457 1.757 4.667 peak 3287 weight 1.00000E+00 volume 1.06099E+05 ppm1 1.456 ppm2 2.505 !3
!ASSI {1162} (( resid 147 and name HA1 )) (( resid 171 and name HB1 )) 3.093 1.393 5.413 peak 3950 weight 1.00000E+00 volume 2.55421E+05 ppm1 2.534 ppm2 4.337 !3
!ASSI {1163} (( resid 176 and name HG11)) (( resid 151 and name HG )) 2.556 0.856 5.966 peak 9475 weight 1.00000E+00 volume 1.60315E+06 ppm1 0.894 ppm2 1.374 !3
!ASSI {1164} (( resid 52 and name HB1 )) ( resid 49 and name HG1#) 3.707 2.007 5.617 peak 6468 weight 1.00000E+00 volume 2.13426E+05 ppm1 0.802 ppm2 1.803 !2
!ASSI {1165} (( resid 110 and name HG2 )) ( resid 96 and name HD1#) 3.84 2.14 5.009 peak 11442 weight 1.00000E+00 volume 1.21928E+05 ppm1 -0.554 ppm2 1.997 !3
!ASSI {1166} (( resid 10 and name HB1 )) ( resid 33 and name HD# ) 3.548 1.848 4.558 peak 3693 weight 1.00000E+00 volume 1.67792E+05 ppm1 3.113 ppm2 7.011 !3
!ASSI {1167} (( resid 14 and name HB1 )) (( resid 17 and name HB2 )) 3.185 1.485 6.625 peak 8329 weight 1.00000E+00 volume 2.15948E+05 ppm1 2.203 ppm2 1.661 !3
!ASSI {1168} ( resid 62 and name HD1#) ( resid 34 and name HD1#) 4.098 2.398 5.367 peak 4143 weight 1.00000E+00 volume 1.73874E+05 ppm1 0.655 ppm2 0.332 !2
!ASSI {1169} (( resid 51 and name HB2 )) (( resid 55 and name HB1 )) 2.978 1.278 6.638 peak 2993 weight 1.00000E+00 volume 3.67689E+05 ppm1 2.966 ppm2 2.592 !2
!ASSI {1170} (( resid 51 and name HG2 )) ( resid 76 and name HD1#) 4.087 2.387 3.997 peak 4752 weight 1.00000E+00 volume 1.43588E+05 ppm1 1.999 ppm2 0.581 !2
!ASSI {1171} (( resid 81 and name HB1 )) (( resid 55 and name HB2 )) 3.221 1.521 6.621 peak 8533 weight 1.00000E+00 volume 2.21504E+05 ppm1 3.361 ppm2 1.733 !3
!ASSI {1172} (( resid 60 and name HB2 )) (( resid 74 and name HB2 )) 2.872 1.172 5.621 peak 2790 weight 1.00000E+00 volume 5.27219E+05 ppm1 2.356 ppm2 2.775 !3
!ASSI {1173} ( resid 152 and name HD2#) (( resid 104 and name HZ )) 2.99 1.29 5.861 peak 6307 weight 1.00000E+00 volume 1.21551E+06 ppm1 0.710 ppm2 6.871 !3
!ASSI {1174} (( resid 119 and name HB1 )) (( resid 143 and name HB2 )) 2.743 1.043 5.513 peak 7620 weight 1.00000E+00 volume 7.78382E+05 ppm1 1.916 ppm2 2.427 !3
!ASSI {1175} ( resid 61 and name HG2#) (( resid 145 and name HB1 )) 3.554 1.854 4.494 peak 4575 weight 1.00000E+00 volume 2.77757E+05 ppm1 0.693 ppm2 1.875 !3
!ASSI {1176} (( resid 167 and name HB1 )) (( resid 148 and name HD1 )) 3.381 1.681 6.911 peak 3078 weight 1.00000E+00 volume 1.73623E+05 ppm1 3.773 ppm2 3.163 !3
!ASSI {1177} (( resid 150 and name HB1 )) (( resid 149 and name HG1 )) 3.678 1.978 5.227 peak 11154 weight 1.00000E+00 volume 1.15852E+05 ppm1 2.334 ppm2 3.564 !3
!ASSI {1178} (( resid 89 and name HD2 )) ( resid 177 and name HG# ) 3.984 2.284 4.563 peak 2208 weight 1.00000E+00 volume 1.53049E+05 ppm1 0.581 ppm2 3.605 !3
!ASSI {1179} (( resid 110 and name HG1 )) (( resid 98 and name HG11)) 3.193 1.493 5.353 peak 3877 weight 1.00000E+00 volume 2.16910E+05 ppm1 1.362 ppm2 2.057 !3
!ASSI {1180} (( resid 168 and name HB2 )) (( resid 129 and name HB1 )) 3.39 1.69 5.43 peak 5250 weight 1.00000E+00 volume 1.31839E+05 ppm1 1.216 ppm2 4.284 !3
!ASSI {1181} ( resid 131 and name HE# ) (( resid 98 and name HG11)) 3.006 1.306 6.237 peak 4411 weight 1.00000E+00 volume 3.97438E+05 ppm1 3.052 ppm2 1.370 !3
!ASSI {1182} (( resid 52 and name HD2 )) (( resid 54 and name HB2 )) 3.3 1.6 6.75 peak 2674 weight 1.00000E+00 volume 1.73719E+05 ppm1 2.967 ppm2 2.625 !3
!ASSI {1183} ( resid 96 and name HG2#) (( resid 116 and name HD2 )) 3.923 2.223 5.043 peak 5821 weight 1.00000E+00 volume 1.14785E+05 ppm1 -0.441 ppm2 3.964 !3
!ASSI {1184} ( resid 61 and name HD1#) ( resid 84 and name HG# ) 3.216 1.516 4.906 peak 2292 weight 1.00000E+00 volume 5.94996E+05 ppm1 1.289 ppm2 0.657 !3
!ASSI {1185} (( resid 101 and name HG1 )) ( resid 98 and name HG2#) 3.391 1.691 6.911 peak 8475 weight 1.00000E+00 volume 5.03411E+05 ppm1 0.421 ppm2 1.182 !3
!ASSI {1186} (( resid 128 and name HB1 )) (( resid 101 and name HD1 )) 3.237 1.537 5.347 peak 9272 weight 1.00000E+00 volume 2.42263E+05 ppm1 2.447 ppm2 1.636 !3
!ASSI {1187} (( resid 130 and name HB2 )) (( resid 102 and name HA2 )) 3.629 1.929 6.019 peak 9664 weight 1.00000E+00 volume 1.15625E+05 ppm1 2.823 ppm2 3.838 !2
!ASSI {1188} ( resid 134 and name HG# ) ( resid 88 and name HD2#) 3.079 1.379 6.539 peak 6558 weight 1.00000E+00 volume 1.13301E+06 ppm1 0.800 ppm2 2.164 !3
!ASSI {1189} ( resid 142 and name HD2#) (( resid 74 and name HG1 )) 3.863 2.163 6.043 peak 5079 weight 1.00000E+00 volume 1.46748E+05 ppm1 0.899 ppm2 2.892 !3
!ASSI {1190} (( resid 157 and name HB2 )) ( resid 159 and name HD# ) 2.583 0.883 6.583 peak 3928 weight 1.00000E+00 volume 1.27422E+06 ppm1 1.607 ppm2 3.213 !3
!ASSI {1191} ( resid 34 and name HD1#) (( resid 21 and name HB1 )) 4.155 2.455 4.246 peak 5917 weight 1.00000E+00 volume 9.67554E+04 ppm1 2.063 ppm2 0.657 !2
!ASSI {1192} (( resid 7 and name HG2 )) (( resid 41 and name HE1 )) 3.128 1.428 6.119 peak 2864 weight 1.00000E+00 volume 2.67960E+05 ppm1 1.728 ppm2 1.199 !3
!ASSI {1193} ( resid 127 and name HD1#) (( resid 101 and name HG2 )) 2.922 1.222 7.222 peak 8886 weight 1.00000E+00 volume 1.60137E+06 ppm1 0.352 ppm2 1.277 !3
!ASSI {1194} ( resid 133 and name HD# ) (( resid 104 and name HB2 )) 3.478 1.778 6.868 peak 6896 weight 1.00000E+00 volume 2.94628E+05 ppm1 2.079 ppm2 0.729 !3
!ASSI {1195} (( resid 131 and name HB1 )) (( resid 96 and name HG11)) 3.519 1.819 5.419 peak 5731 weight 1.00000E+00 volume 1.32565E+05 ppm1 1.869 ppm2 0.898 !3
!ASSI {1196} (( resid 95 and name HB1 )) (( resid 133 and name HG )) 2.748 1.048 5.588 peak 5355 weight 1.00000E+00 volume 6.77589E+05 ppm1 1.523 ppm2 2.074 !3
!ASSI {1197} (( resid 60 and name HB1 )) (( resid 148 and name HB1 )) 3.24 1.54 6.7 peak 2791 weight 1.00000E+00 volume 2.03445E+05 ppm1 3.251 ppm2 1.687 !3
!ASSI {1198} (( resid 157 and name HB1 )) ( resid 96 and name HD1#) 3.886 2.186 5.036 peak 8614 weight 1.00000E+00 volume 1.20171E+05 ppm1 -0.559 ppm2 3.791 !3
!ASSI {1199} (( resid 7 and name HG1 )) ( resid 5 and name HA# ) 2.676 0.976 5.767 peak 6022 weight 1.00000E+00 volume 1.05557E+06 ppm1 1.159 ppm2 4.007 !2
!ASSI {1200} (( resid 34 and name HB1 )) (( resid 21 and name HB2 )) 2.502 0.802 6.793 peak 5913 weight 1.00000E+00 volume 1.82915E+06 ppm1 2.873 ppm2 1.595 !3
!ASSI {1201} (( resid 149 and name HB1 )) (( resid 147 and name HA1 )) 3.011 1.311 5.561 peak 1912 weight 1.00000E+00 volume 2.85985E+05 ppm1 4.309 ppm2 1.548 !3
!ASSI {1202} ( resid 142 and name HD2#) (( resid 119 and name HB2 )) 3.453 1.753 6.683 peak 5073 weight 1.00000E+00 volume 3.55468E+05 ppm1 0.891 ppm2 2.093 !3
!!ASSI {1203} (( resid 39 and name HB1 )) (( resid 16 and name HB2 )) 3.235 1.535 5.725 peak 2707 weight 1.00000E+00 volume 2.46225E+05 ppm1 2.064 ppm2 3.766 !3
!ASSI {1204} (( resid 17 and name HG1 )) (( resid 69 and name HG2 )) 2.799 1.099 7.378 peak 5649 weight 1.00000E+00 volume 6.47086E+05 ppm1 2.076 ppm2 2.401 !3
!ASSI {1205} (( resid 95 and name HB2 )) ( resid 92 and name HA# ) 3.162 1.462 5.761 peak 2706 weight 1.00000E+00 volume 2.11383E+05 ppm1 1.530 ppm2 3.884 !2
!ASSI {1206} (( resid 95 and name HD2 )) (( resid 96 and name HG11)) 2.564 0.864 5.614 peak 2083 weight 1.00000E+00 volume 1.47951E+06 ppm1 1.533 ppm2 0.912 !3
!ASSI {1207} (( resid 95 and name HB2 )) (( resid 96 and name HG11)) 3.268 1.568 5.048 peak 9319 weight 1.00000E+00 volume 1.83268E+05 ppm1 1.546 ppm2 0.914 !2
!ASSI {1208} (( resid 98 and name HG11)) (( resid 130 and name HB1 )) 3.496 1.796 4.576 peak 3709 weight 1.00000E+00 volume 1.43439E+05 ppm1 3.053 ppm2 1.365 !3
!ASSI {1209} ( resid 131 and name HG# ) (( resid 98 and name HB )) 2.571 0.871 6.561 peak 6807 weight 1.00000E+00 volume 1.24282E+06 ppm1 1.533 ppm2 1.684 !3
!ASSI {1210} (( resid 7 and name HB1 )) (( resid 9 and name HB )) 3.147 1.447 4.967 peak 8263 weight 1.00000E+00 volume 2.42902E+05 ppm1 3.598 ppm2 1.680 !3
!ASSI {1211} (( resid 34 and name HB2 )) (( resid 20 and name HG2 )) 3.216 1.516 6.116 peak 6770 weight 1.00000E+00 volume 2.57778E+05 ppm1 1.861 ppm2 2.041 !3
!ASSI {1212} (( resid 24 and name HB1 )) (( resid 22 and name HB1 )) 3.483 1.783 6.083 peak 4453 weight 1.00000E+00 volume 1.32779E+05 ppm1 2.618 ppm2 2.255 !3
!ASSI {1213} ( resid 79 and name HB# ) (( resid 36 and name HB2 )) 2.502 0.802 5.741 peak 5328 weight 1.00000E+00 volume 1.81343E+06 ppm1 1.882 ppm2 1.681 !3
!ASSI {1214} ( resid 80 and name HD1#) (( resid 52 and name HB1 )) 2.954 1.254 7.334 peak 5882 weight 1.00000E+00 volume 1.25367E+06 ppm1 0.860 ppm2 1.782 !3
!ASSI {1215} (( resid 73 and name HB1 )) ( resid 63 and name HG# ) 3.214 1.514 6.524 peak 7158 weight 1.00000E+00 volume 2.20684E+05 ppm1 2.003 ppm2 3.455 !3
!ASSI {1216} (( resid 128 and name HB2 )) (( resid 106 and name HA1 )) 3.615 1.915 4.605 peak 2533 weight 1.00000E+00 volume 1.23894E+05 ppm1 3.152 ppm2 4.116 !2
!ASSI {1217} (( resid 114 and name HB1 )) (( resid 145 and name HB2 )) 3.009 1.309 7.059 peak 8145 weight 1.00000E+00 volume 2.82972E+05 ppm1 2.543 ppm2 2.954 !3
!ASSI {1218} (( resid 117 and name HB2 )) (( resid 122 and name HB1 )) 3.516 1.816 6.466 peak 6106 weight 1.00000E+00 volume 1.47410E+05 ppm1 2.794 ppm2 3.956 !3
!ASSI {1219} ( resid 127 and name HD1#) (( resid 121 and name HG2 )) 3.859 2.159 4.198 peak 3312 weight 1.00000E+00 volume 1.49458E+05 ppm1 1.533 ppm2 0.331 !2
!ASSI {1220} ( resid 146 and name HD# ) (( resid 174 and name HG1 )) 3.265 1.565 7.225 peak 7565 weight 1.00000E+00 volume 1.90788E+05 ppm1 1.563 ppm2 3.215 !3
!ASSI {1221} (( resid 14 and name HG1 )) (( resid 78 and name HB1 )) 3.296 1.596 6.607 peak 5703 weight 1.00000E+00 volume 1.31169E+05 ppm1 1.443 ppm2 2.503 !3
!ASSI {1222} (( resid 39 and name HB1 )) (( resid 20 and name HG1 )) 3.418 1.718 7.288 peak 8300 weight 1.00000E+00 volume 1.10370E+05 ppm1 3.748 ppm2 2.106 !3
!ASSI {1223} (( resid 23 and name HB1 )) ( resid 27 and name HB# ) 3.747 2.047 5.506 peak 7234 weight 1.00000E+00 volume 7.81315E+04 ppm1 2.839 ppm2 3.483 !2
!ASSI {1224} ( resid 42 and name HG1#) (( resid 24 and name HB1 )) 3.652 1.952 4.392 peak 4448 weight 1.00000E+00 volume 2.50796E+05 ppm1 2.619 ppm2 0.732 !2
!ASSI {1225} (( resid 25 and name HB1 )) (( resid 87 and name HE1 )) 3.527 1.827 7.617 peak 5773 weight 1.00000E+00 volume 1.84331E+05 ppm1 3.117 ppm2 8.494 !3
!ASSI {1226} (( resid 38 and name HB2 )) (( resid 71 and name HG2 )) 3.117 1.417 6.797 peak 1995 weight 1.00000E+00 volume 2.83739E+05 ppm1 2.428 ppm2 2.803 !3
!ASSI {1227} (( resid 47 and name HD1 )) (( resid 40 and name HG12)) 3.495 1.795 6.055 peak 7479 weight 1.00000E+00 volume 1.17058E+05 ppm1 0.682 ppm2 7.003 !2
!ASSI {1228} (( resid 47 and name HZ3 )) ( resid 88 and name HD1#) 3.234 1.534 6.963 peak 2600 weight 1.00000E+00 volume 7.65543E+05 ppm1 0.734 ppm2 6.844 !3
!ASSI {1229} (( resid 53 and name HB2 )) (( resid 50 and name HB1 )) 3.011 1.311 5.401 peak 10280 weight 1.00000E+00 volume 3.56120E+05 ppm1 2.151 ppm2 3.195 !2
!ASSI {1230} (( resid 76 and name HB2 )) (( resid 51 and name HG2 )) 3.506 1.806 4.666 peak 3768 weight 1.00000E+00 volume 9.11268E+04 ppm1 1.455 ppm2 1.992 !2
!ASSI {1231} (( resid 75 and name HA1 )) ( resid 58 and name HE# ) 3.968 2.268 5.168 peak 3499 weight 1.00000E+00 volume 1.05371E+05 ppm1 2.841 ppm2 6.836 !2
!ASSI {1232} (( resid 60 and name HB2 )) (( resid 70 and name HB1 )) 3.04 1.34 7.32 peak 2788 weight 1.00000E+00 volume 3.08773E+05 ppm1 2.349 ppm2 2.204 !3
!ASSI {1233} (( resid 77 and name HB1 )) (( resid 71 and name HG2 )) 3.426 1.726 8.057 peak 9033 weight 1.00000E+00 volume 1.09393E+05 ppm1 2.427 ppm2 2.962 !3
!ASSI {1234} (( resid 168 and name HB1 )) (( resid 100 and name HG2 )) 3.208 1.508 6.488 peak 7392 weight 1.00000E+00 volume 1.92507E+05 ppm1 2.693 ppm2 1.655 !3
!ASSI {1235} (( resid 168 and name HB2 )) (( resid 100 and name HG2 )) 3.099 1.399 5.879 peak 7393 weight 1.00000E+00 volume 2.67967E+05 ppm1 2.700 ppm2 1.224 !3
!ASSI {1236} (( resid 101 and name HG2 )) (( resid 126 and name HB2 )) 2.99 1.29 6.95 peak 2774 weight 1.00000E+00 volume 3.33280E+05 ppm1 2.099 ppm2 1.280 !3
!ASSI {1237} ( resid 161 and name HD1#) (( resid 102 and name HA1 )) 3.731 2.031 5.221 peak 9921 weight 1.00000E+00 volume 1.29240E+05 ppm1 3.784 ppm2 0.753 !3
!ASSI {1238} (( resid 105 and name HB1 )) (( resid 129 and name HB2 )) 3.123 1.423 6.343 peak 4440 weight 1.00000E+00 volume 2.78425E+05 ppm1 3.755 ppm2 4.512 !3
!ASSI {1239} (( resid 111 and name HB )) ( resid 173 and name HD# ) 3.643 1.943 5.512 peak 7541 weight 1.00000E+00 volume 2.29832E+05 ppm1 4.399 ppm2 6.984 !2
!ASSI {1240} (( resid 95 and name HB1 )) (( resid 113 and name HG1 )) 2.765 1.065 7.826 peak 2696 weight 1.00000E+00 volume 5.84416E+05 ppm1 2.071 ppm2 2.452 !4
!ASSI {1241} (( resid 113 and name HG2 )) (( resid 93 and name HE22)) 3.396 1.696 5.495 peak 4912 weight 1.00000E+00 volume 1.10246E+05 ppm1 2.333 ppm2 6.857 !3
!ASSI {1242} ( resid 138 and name HD1#) (( resid 114 and name HB1 )) 3.867 2.167 4.717 peak 8655 weight 1.00000E+00 volume 1.38843E+05 ppm1 0.795 ppm2 2.561 !2
!ASSI {1243} ( resid 146 and name HD# ) ( resid 116 and name HB# ) 2.849 1.149 5.909 peak 5552 weight 1.00000E+00 volume 4.74211E+05 ppm1 1.890 ppm2 3.222 !3
!ASSI {1244} (( resid 168 and name HB2 )) (( resid 124 and name HB2 )) 3.134 1.434 5.614 peak 5238 weight 1.00000E+00 volume 2.95868E+05 ppm1 1.225 ppm2 2.180 !3
!ASSI {1245} (( resid 134 and name HG1 )) ( resid 176 and name HD1#) 3.689 1.989 5.739 peak 5499 weight 1.00000E+00 volume 2.60444E+05 ppm1 0.662 ppm2 2.138 !2
!ASSI {1246} (( resid 134 and name HB1 )) (( resid 91 and name HA1 )) 2.943 1.243 5.513 peak 7415 weight 1.00000E+00 volume 4.36804E+05 ppm1 1.597 ppm2 3.862 !3
!ASSI {1247} (( resid 63 and name HD2 )) (( resid 138 and name HG11)) 2.806 1.106 6.346 peak 7426 weight 1.00000E+00 volume 6.24496E+05 ppm1 3.661 ppm2 1.464 !3
!ASSI {1248} ( resid 169 and name HB# ) (( resid 147 and name HA1 )) 3.622 1.922 5.201 peak 2759 weight 1.00000E+00 volume 3.77920E+05 ppm1 1.457 ppm2 4.323 !2
!ASSI {1249} (( resid 150 and name HB2 )) ( resid 86 and name HG1#) 3.232 1.532 7.082 peak 5437 weight 1.00000E+00 volume 6.09585E+05 ppm1 0.711 ppm2 2.542 !3
!ASSI {1250} ( resid 86 and name HG2#) (( resid 176 and name HG12)) 3.341 1.641 5.121 peak 3967 weight 1.00000E+00 volume 5.31105E+05 ppm1 0.615 ppm2 1.338 !3
!ASSI {1251} ( resid 177 and name HG# ) (( resid 89 and name HB1 )) 3.612 1.912 5.982 peak 3814 weight 1.00000E+00 volume 2.31022E+05 ppm1 2.003 ppm2 0.576 !3
!ASSI {1252} (( resid 10 and name HB1 )) ( resid 19 and name HB# ) 2.697 0.997 7.407 peak 2340 weight 1.00000E+00 volume 9.45106E+05 ppm1 1.695 ppm2 3.110 !2
!ASSI {1253} ( resid 11 and name HE# ) ( resid 19 and name HB# ) 3.552 1.852 6.582 peak 2344 weight 1.00000E+00 volume 1.66660E+05 ppm1 1.696 ppm2 6.515 !3
!ASSI {1254} ( resid 18 and name HG1#) (( resid 68 and name HB2 )) 3.881 2.181 6.751 peak 4011 weight 1.00000E+00 volume 1.29796E+05 ppm1 2.133 ppm2 0.910 !2
!ASSI {1255} ( resid 18 and name HG2#) (( resid 41 and name HB1 )) 3.027 1.327 8.298 peak 8453 weight 1.00000E+00 volume 9.97520E+05 ppm1 1.636 ppm2 0.966 !2
!ASSI {1256} (( resid 44 and name HA2 )) ( resid 9 and name HG2#) 3.217 1.517 7.127 peak 3976 weight 1.00000E+00 volume 5.55488E+05 ppm1 0.703 ppm2 3.989 !2
!ASSI {1257} (( resid 76 and name HB2 )) (( resid 57 and name HA2 )) 3.087 1.387 7.807 peak 6436 weight 1.00000E+00 volume 2.93291E+05 ppm1 4.273 ppm2 1.473 !2
!ASSI {1258} ( resid 80 and name HD1#) (( resid 61 and name HG12)) 2.98 1.28 7.82 peak 5883 weight 1.00000E+00 volume 1.18627E+06 ppm1 0.855 ppm2 1.530 !2
!ASSI {1259} ( resid 62 and name HD1#) (( resid 69 and name HB2 )) 3.859 2.159 6.659 peak 3213 weight 1.00000E+00 volume 1.32173E+05 ppm1 1.770 ppm2 0.320 !2
!ASSI {1260} (( resid 63 and name HD1 )) ( resid 80 and name HD1#) 3.823 2.123 6.783 peak 5870 weight 1.00000E+00 volume 1.63786E+05 ppm1 0.857 ppm2 4.158 !2
!ASSI {1261} (( resid 74 and name HB1 )) (( resid 70 and name HB1 )) 3.209 1.509 6.929 peak 5282 weight 1.00000E+00 volume 2.24721E+05 ppm1 2.351 ppm2 2.191 !2
!ASSI {1262} ( resid 84 and name HG# ) ( resid 80 and name HD1#) 2.846 1.146 7.306 peak 2301 weight 1.00000E+00 volume 1.81176E+06 ppm1 1.287 ppm2 0.845 !3
!ASSI {1263} (( resid 174 and name HD1 )) (( resid 113 and name HB2 )) 3.163 1.463 6.993 peak 4037 weight 1.00000E+00 volume 2.51228E+05 ppm1 2.177 ppm2 1.915 !3
!ASSI {1264} (( resid 174 and name HD2 )) (( resid 113 and name HB2 )) 3.251 1.551 7.261 peak 4038 weight 1.00000E+00 volume 2.40011E+05 ppm1 2.373 ppm2 1.926 !3
!ASSI {1265} (( resid 93 and name HB1 )) (( resid 113 and name HG1 )) 2.59 0.89 8.02 peak 4902 weight 1.00000E+00 volume 1.46168E+06 ppm1 2.463 ppm2 1.963 !3
!ASSI {1266} ( resid 118 and name HD1#) (( resid 174 and name HG2 )) 3.164 1.464 6.994 peak 7084 weight 1.00000E+00 volume 7.50348E+05 ppm1 0.646 ppm2 1.286 !3
!ASSI {1267} ( resid 134 and name HG# ) ( resid 88 and name HD1#) 3.055 1.355 7.195 peak 6557 weight 1.00000E+00 volume 1.18848E+06 ppm1 0.736 ppm2 2.164 !2
!ASSI {1268} (( resid 137 and name HB1 )) (( resid 98 and name HG12)) 3.349 1.649 6.799 peak 3879 weight 1.00000E+00 volume 1.48025E+05 ppm1 0.723 ppm2 2.612 !2
!ASSI {1269} (( resid 146 and name HB2 )) ( resid 76 and name HD2#) 3.231 1.531 7.25 peak 3031 weight 1.00000E+00 volume 5.61026E+05 ppm1 1.577 ppm2 0.738 !2
!ASSI {1270} (( resid 148 and name HB1 )) (( resid 57 and name HA1 )) 3.087 1.387 7.587 peak 5202 weight 1.00000E+00 volume 2.84800E+05 ppm1 1.674 ppm2 3.676 !2
!ASSI {1271} (( resid 160 and name HB1 )) ( resid 152 and name HD2#) 3.167 1.467 7.337 peak 5406 weight 1.00000E+00 volume 5.90599E+05 ppm1 1.501 ppm2 0.686 !2
!ASSI {1272} ( resid 170 and name HG1#) (( resid 164 and name HA2 )) 3.833 2.133 6.253 peak 5165 weight 1.00000E+00 volume 1.51710E+05 ppm1 3.769 ppm2 0.804 !2
!ASSI {1273} (( resid 52 and name HB1 )) ( resid 49 and name HG2#) 3.601 1.901 6.671 peak 6467 weight 1.00000E+00 volume 2.48222E+05 ppm1 1.054 ppm2 1.789 !2
!ASSI {1274} (( resid 78 and name HB2 )) (( resid 69 and name HG2 )) 3.474 1.774 6.614 peak 5589 weight 1.00000E+00 volume 1.51431E+05 ppm1 2.067 ppm2 3.184 !2
!ASSI {1275} (( resid 11 and name HB1 )) (( resid 8 and name HG11)) 3.721 2.021 6.401 peak 2283 weight 1.00000E+00 volume 1.16904E+05 ppm1 -0.472 ppm2 3.065 !1
!ASSI {1276} (( resid 76 and name HB1 )) (( resid 74 and name HG1 )) 3.579 1.879 6.719 peak 11405 weight 1.00000E+00 volume 8.05623E+04 ppm1 2.863 ppm2 1.302 !1
!ASSI {1277} (( resid 168 and name HB2 )) (( resid 162 and name HB1 )) 3.187 1.487 7.267 peak 5239 weight 1.00000E+00 volume 1.69464E+05 ppm1 1.220 ppm2 3.129 !1
ASSI {0} ( resid 5 and name HA# ) (( resid 5 and name HN )) 2.687 0.887 0.887 peak 1019 weight 1.00000E+00 volume 1.42949E+07 ppm1 4.001 ppm2 8.300
ASSI {1} (( resid 87 and name HA )) (( resid 6 and name HB )) 3.058 1.358 4.058 peak 920 weight 1.00000E+00 volume 4.61401E+06 ppm1 4.076 ppm2 4.604 !2
ASSI {2} (( resid 40 and name HA )) (( resid 10 and name HA )) 3.144 1.344 1.344 peak 1652 weight 1.00000E+00 volume 3.64519E+06 ppm1 5.341 ppm2 4.635
ASSI {3} (( resid 11 and name HB1 )) (( resid 41 and name HA )) 2.933 1.233 6.713 peak 1877 weight 1.00000E+00 volume 6.59549E+06 ppm1 5.052 ppm2 3.049 !2
ASSI {4} (( resid 12 and name HG1 )) (( resid 36 and name HA )) 3.292 1.592 3.592 peak 1351 weight 1.00000E+00 volume 2.48707E+06 ppm1 2.589 ppm2 4.752 !2
ASSI {5} ( resid 14 and name HD# ) (( resid 13 and name HA )) 3.234 1.534 2.774 peak 2013 weight 1.00000E+00 volume 2.87520E+06 ppm1 1.691 ppm2 5.246 !1
ASSI {6} (( resid 14 and name HN )) (( resid 38 and name HB2 )) 3.131 1.431 1.842 peak 351 weight 1.00000E+00 volume 3.76510E+06 ppm1 2.795 ppm2 8.663 !1
ASSI {7} (( resid 37 and name HA )) (( resid 14 and name HA )) 3.107 1.407 4.727 peak 559 weight 1.00000E+00 volume 4.02765E+06 ppm1 3.947 ppm2 5.210 !3
ASSI {8} (( resid 14 and name HA )) (( resid 16 and name HN )) 3.138 1.338 1.338 peak 561 weight 1.00000E+00 volume 3.70250E+06 ppm1 3.942 ppm2 7.908
ASSI {9} (( resid 15 and name HB1 )) (( resid 15 and name HN )) 3.28 1.48 1.48 peak 1431 weight 1.00000E+00 volume 2.55978E+06 ppm1 2.825 ppm2 9.238
ASSI {10} (( resid 40 and name HA )) ( resid 16 and name HD# ) 3.559 1.759 1.759 peak 1656 weight 1.00000E+00 volume 2.62996E+06 ppm1 5.333 ppm2 6.677
ASSI {11} (( resid 16 and name HA )) (( resid 16 and name HB1 )) 2.915 1.115 1.115 peak 1840 weight 1.00000E+00 volume 6.94220E+06 ppm1 2.565 ppm2 2.953
ASSI {12} (( resid 17 and name HG2 )) (( resid 18 and name HA )) 3.264 1.564 2.705 peak 764 weight 1.00000E+00 volume 2.66224E+06 ppm1 2.223 ppm2 3.363 !1
ASSI {13} (( resid 17 and name HB1 )) (( resid 18 and name HA )) 3.483 1.783 2.593 peak 2181 weight 1.00000E+00 volume 1.56631E+06 ppm1 3.409 ppm2 1.886 !1
ASSI {14} (( resid 20 and name HD2 )) (( resid 20 and name HA )) 2.524 0.824 2.044 peak 1717 weight 1.00000E+00 volume 2.53401E+07 ppm1 4.923 ppm2 3.519 !1
ASSI {15} (( resid 21 and name HA )) (( resid 21 and name HB2 )) 3.072 1.272 1.272 peak 1935 weight 1.00000E+00 volume 4.42390E+06 ppm1 4.598 ppm2 2.853
ASSI {16} (( resid 21 and name HA )) ( resid 21 and name HD# ) 3.144 1.344 1.344 peak 1938 weight 1.00000E+00 volume 7.29749E+06 ppm1 4.597 ppm2 6.322
ASSI {17} (( resid 23 and name HB1 )) (( resid 24 and name HN )) 3.141 1.341 1.341 peak 1705 weight 1.00000E+00 volume 3.66970E+06 ppm1 2.840 ppm2 8.444
ASSI {18} (( resid 7 and name HB1 )) (( resid 24 and name HA )) 3.231 1.531 3.46 peak 60 weight 1.00000E+00 volume 2.90193E+06 ppm1 1.677 ppm2 5.304 !2
ASSI {19} ( resid 7 and name HG# ) (( resid 24 and name HA )) 2.965 1.165 1.165 peak 1401 weight 1.00000E+00 volume 5.99462E+06 ppm1 5.335 ppm2 1.210
ASSI {20} (( resid 35 and name HA )) (( resid 31 and name HA )) 2.586 0.786 0.786 peak 928 weight 1.00000E+00 volume 2.02281E+07 ppm1 4.872 ppm2 4.705
ASSI {21} (( resid 31 and name HA )) ( resid 35 and name HB# ) 2.638 0.938 3.398 peak 929 weight 1.00000E+00 volume 1.68710E+07 ppm1 4.862 ppm2 3.932 !2
ASSI {22} (( resid 31 and name HB2 )) (( resid 31 and name HA )) 3.014 1.215 1.215 peak 1554 weight 1.00000E+00 volume 5.20355E+06 ppm1 3.073 ppm2 4.879
ASSI {23} (( resid 36 and name HB1 )) (( resid 78 and name HA )) 2.879 1.179 3.219 peak 1275 weight 1.00000E+00 volume 7.74718E+06 ppm1 1.870 ppm2 4.440 !2
ASSI {24} (( resid 36 and name HB1 )) (( resid 39 and name HN )) 3.075 1.375 5.455 peak 1276 weight 1.00000E+00 volume 4.39422E+06 ppm1 1.867 ppm2 8.221 !2
ASSI {25} (( resid 37 and name HA )) (( resid 80 and name HG )) 3.269 1.569 3.319 peak 704 weight 1.00000E+00 volume 2.63343E+06 ppm1 1.775 ppm2 5.244 !2
ASSI {26} (( resid 37 and name HA )) (( resid 39 and name HA )) 2.942 1.242 4.722 peak 1824 weight 1.00000E+00 volume 6.42372E+06 ppm1 4.962 ppm2 5.203 !2
ASSI {27} (( resid 70 and name HB1 )) (( resid 38 and name HA )) 2.931 1.231 1.701 peak 973 weight 1.00000E+00 volume 6.63474E+06 ppm1 5.303 ppm2 2.156 !1
ASSI {28} (( resid 39 and name HB1 )) (( resid 67 and name HA )) 2.961 1.261 2.391 peak 428 weight 1.00000E+00 volume 6.06729E+06 ppm1 3.774 ppm2 5.139 !1
ASSI {29} (( resid 67 and name HB2 )) (( resid 39 and name HA )) 3.422 1.622 1.622 peak 795 weight 1.00000E+00 volume 1.80860E+06 ppm1 3.779 ppm2 4.974
ASSI {30} (( resid 73 and name HN )) (( resid 40 and name HB )) 3.301 1.601 3.131 peak 554 weight 1.00000E+00 volume 2.42674E+06 ppm1 1.149 ppm2 7.230 !2
OR {30} (( resid 73 and name HZ2 )) (( resid 40 and name HB ))
ASSI {31} (( resid 41 and name HD2 )) (( resid 68 and name HA )) 3.109 1.409 4.598 peak 267 weight 1.00000E+00 volume 4.00486E+06 ppm1 1.529 ppm2 3.679 !1
ASSI {32} (( resid 8 and name HA )) (( resid 41 and name HE1 )) 3.252 1.552 5.902 peak 359 weight 1.00000E+00 volume 2.74702E+06 ppm1 1.720 ppm2 4.615 !2
ASSI {33} (( resid 66 and name HA )) (( resid 41 and name HA )) 2.881 1.081 1.081 peak 1876 weight 1.00000E+00 volume 7.68593E+06 ppm1 5.051 ppm2 4.784
ASSI {34} (( resid 66 and name HG2 )) (( resid 41 and name HA )) 2.899 1.199 1.889 peak 1878 weight 1.00000E+00 volume 7.29862E+06 ppm1 5.051 ppm2 2.231 !1
ASSI {35} (( resid 43 and name HB2 )) (( resid 43 and name HN )) 2.995 1.195 1.195 peak 1846 weight 1.00000E+00 volume 5.49816E+06 ppm1 1.905 ppm2 8.989
ASSI {36} (( resid 46 and name HB )) (( resid 46 and name HN )) 2.973 1.173 1.173 peak 1979 weight 1.00000E+00 volume 5.85848E+06 ppm1 3.689 ppm2 8.165
ASSI {37} (( resid 48 and name HN )) (( resid 47 and name HB2 )) 3.612 1.812 1.812 peak 572 weight 1.00000E+00 volume 1.16839E+06 ppm1 2.971 ppm2 9.589
ASSI {38} (( resid 85 and name HA )) (( resid 47 and name HE3 )) 3.461 1.661 1.661 peak 2119 weight 1.00000E+00 volume 1.65000E+06 ppm1 3.130 ppm2 7.250
ASSI {39} (( resid 84 and name HB2 )) (( resid 48 and name HA )) 2.78 1.08 4.59 peak 142 weight 1.00000E+00 volume 1.05314E+07 ppm1 1.572 ppm2 5.256 !2
ASSI {40} (( resid 55 and name HA )) (( resid 49 and name HB )) 3.346 1.646 5.096 peak 891 weight 1.00000E+00 volume 2.17225E+06 ppm1 2.284 ppm2 3.006 !2
ASSI {41} (( resid 50 and name HA )) (( resid 49 and name HN )) 3.456 1.656 1.656 peak 1663 weight 1.00000E+00 volume 1.66727E+06 ppm1 5.620 ppm2 9.003
ASSI {42} (( resid 50 and name HA )) (( resid 49 and name HB )) 3.269 1.47 1.47 peak 1903 weight 1.00000E+00 volume 2.62824E+06 ppm1 2.322 ppm2 5.594
ASSI {43} (( resid 49 and name HA )) (( resid 49 and name HB )) 2.859 1.058 1.058 peak 2862 weight 1.00000E+00 volume 8.25049E+06 ppm1 2.322 ppm2 5.365
ASSI {44} ( resid 49 and name HG1#) (( resid 55 and name HN )) 3.468 1.768 2.858 peak 2899 weight 1.00000E+00 volume 6.48056E+06 ppm1 0.831 ppm2 7.370 !1
OR {44} ( resid 49 and name HG1#) ( resid 55 and name HE# )
ASSI {45} (( resid 50 and name HA )) (( resid 80 and name HA )) 3.061 1.361 2.87 peak 1661 weight 1.00000E+00 volume 4.57193E+06 ppm1 5.611 ppm2 4.995 !2
ASSI {46} (( resid 51 and name HB1 )) (( resid 58 and name HA )) 3.046 1.346 3.656 peak 1261 weight 1.00000E+00 volume 4.76726E+06 ppm1 4.266 ppm2 2.439 !3
ASSI {47} (( resid 60 and name HB1 )) (( resid 60 and name HA )) 2.889 1.09 1.09 peak 339 weight 1.00000E+00 volume 7.50459E+06 ppm1 3.264 ppm2 4.638
ASSI {48} (( resid 62 and name HN )) ( resid 63 and name HG# ) 3.158 1.458 2.318 peak 1689 weight 1.00000E+00 volume 3.51068E+06 ppm1 2.005 ppm2 9.602 !1
ASSI {49} (( resid 62 and name HN )) (( resid 63 and name HD2 )) 3.222 1.422 1.422 peak 1751 weight 1.00000E+00 volume 2.96629E+06 ppm1 3.654 ppm2 9.598
ASSI {50} (( resid 72 and name HB2 )) (( resid 67 and name HA )) 3.303 1.502 1.502 peak 1733 weight 1.00000E+00 volume 2.41808E+06 ppm1 2.397 ppm2 5.154
ASSI {51} (( resid 73 and name HN )) (( resid 69 and name HB2 )) 3.222 1.522 2.292 peak 486 weight 1.00000E+00 volume 2.96636E+06 ppm1 1.765 ppm2 7.300 !1
ASSI {52} (( resid 73 and name HN )) (( resid 69 and name HB1 )) 3.265 1.565 3.395 peak 487 weight 1.00000E+00 volume 2.65716E+06 ppm1 2.182 ppm2 7.291 !2
ASSI {53} (( resid 69 and name HB1 )) (( resid 69 and name HN )) 3.155 1.355 1.355 peak 579 weight 1.00000E+00 volume 3.53926E+06 ppm1 2.186 ppm2 6.869
ASSI {54} (( resid 69 and name HG2 )) (( resid 72 and name HN )) 3.131 1.431 3.322 peak 1254 weight 1.00000E+00 volume 3.76887E+06 ppm1 2.080 ppm2 7.979 !2
ASSI {55} (( resid 71 and name HG2 )) (( resid 74 and name HA )) 2.853 1.153 4.603 peak 48 weight 1.00000E+00 volume 8.37816E+06 ppm1 2.441 ppm2 3.991 !2
ASSI {56} (( resid 73 and name HA )) ( resid 72 and name HG# ) 3.134 1.434 2.864 peak 2110 weight 1.00000E+00 volume 3.74182E+06 ppm1 5.333 ppm2 1.915 !2
ASSI {57} (( resid 74 and name HG1 )) (( resid 73 and name HA )) 3.109 1.409 1.859 peak 2101 weight 1.00000E+00 volume 4.00036E+06 ppm1 5.329 ppm2 2.915 !1
ASSI {58} (( resid 73 and name HN )) (( resid 73 and name HA )) 2.811 1.011 1.011 peak 2104 weight 1.00000E+00 volume 9.55252E+06 ppm1 5.316 ppm2 7.212
ASSI {59} ( resid 74 and name HE# ) (( resid 74 and name HN )) 3.861 2.061 2.061 peak 97 weight 1.00000E+00 volume 2.07183E+06 ppm1 2.396 ppm2 7.638
ASSI {60} (( resid 74 and name HA )) (( resid 75 and name HA2 )) 3.264 1.464 1.464 peak 563 weight 1.00000E+00 volume 2.66441E+06 ppm1 3.627 ppm2 3.968
ASSI {61} (( resid 74 and name HB2 )) (( resid 74 and name HA )) 2.878 1.078 1.078 peak 1117 weight 1.00000E+00 volume 7.78243E+06 ppm1 2.801 ppm2 4.010
ASSI {62} (( resid 76 and name HA )) (( resid 77 and name HA )) 3.27 1.47 1.47 peak 1750 weight 1.00000E+00 volume 2.62324E+06 ppm1 3.658 ppm2 4.362
ASSI {63} (( resid 77 and name HB2 )) (( resid 78 and name HN )) 3.084 1.384 1.834 peak 1238 weight 1.00000E+00 volume 4.28722E+06 ppm1 3.282 ppm2 7.703 !1
ASSI {64} ( resid 79 and name HB# ) (( resid 79 and name HA )) 2.661 0.8615 0.8615 peak 918 weight 1.00000E+00 volume 1.55521E+07 ppm1 4.689 ppm2 1.903
ASSI {65} (( resid 80 and name HA )) (( resid 80 and name HG )) 3.19 1.39 1.39 peak 703 weight 1.00000E+00 volume 3.22451E+06 ppm1 1.777 ppm2 5.022
ASSI {66} (( resid 81 and name HA )) (( resid 82 and name HA )) 2.965 1.265 1.624 peak 1259 weight 1.00000E+00 volume 6.00486E+06 ppm1 4.274 ppm2 3.838 !1
ASSI {67} (( resid 83 and name HB1 )) (( resid 83 and name HA )) 3.116 1.316 1.316 peak 1044 weight 1.00000E+00 volume 3.93248E+06 ppm1 3.643 ppm2 6.483
ASSI {68} (( resid 84 and name HB2 )) (( resid 85 and name HN )) 3.072 1.272 1.272 peak 143 weight 1.00000E+00 volume 4.44065E+06 ppm1 1.574 ppm2 8.184
ASSI {69} (( resid 96 and name HA )) (( resid 95 and name HA )) 2.952 1.252 1.702 peak 1664 weight 1.00000E+00 volume 6.21978E+06 ppm1 5.016 ppm2 4.851 !1
ASSI {70} (( resid 96 and name HA )) (( resid 96 and name HG12)) 3.107 1.307 1.307 peak 1571 weight 1.00000E+00 volume 4.02937E+06 ppm1 0.154 ppm2 4.854
ASSI {71} (( resid 96 and name HA )) (( resid 96 and name HG11)) 2.941 1.141 1.141 peak 1572 weight 1.00000E+00 volume 6.42744E+06 ppm1 0.896 ppm2 4.848
ASSI {72} (( resid 96 and name HA )) (( resid 96 and name HB )) 2.946 1.146 1.146 peak 1852 weight 1.00000E+00 volume 6.33500E+06 ppm1 0.039 ppm2 4.845
ASSI {73} ( resid 99 and name HB# ) (( resid 100 and name HN )) 3.408 1.608 1.608 peak 654 weight 1.00000E+00 volume 1.87247E+06 ppm1 3.374 ppm2 8.935
ASSI {74} ( resid 104 and name HE# ) (( resid 103 and name HA )) 3.567 1.867 3.447 peak 2156 weight 1.00000E+00 volume 2.58421E+06 ppm1 3.068 ppm2 7.191 !1
ASSI {75} (( resid 104 and name HN )) (( resid 103 and name HA )) 3.274 1.474 1.474 peak 2157 weight 1.00000E+00 volume 2.60210E+06 ppm1 3.083 ppm2 7.946
ASSI {76} ( resid 104 and name HE# ) (( resid 104 and name HA )) 3.34 1.54 1.54 peak 2043 weight 1.00000E+00 volume 4.40550E+06 ppm1 2.566 ppm2 7.181
ASSI {77} (( resid 107 and name HB2 )) (( resid 107 and name HN )) 2.899 1.099 1.099 peak 1191 weight 1.00000E+00 volume 7.28041E+06 ppm1 2.056 ppm2 8.771
ASSI {78} (( resid 97 and name HB1 )) (( resid 109 and name HN )) 3.543 1.743 1.743 peak 180 weight 1.00000E+00 volume 1.36446E+06 ppm1 1.473 ppm2 8.204
ASSI {79} (( resid 97 and name HB1 )) (( resid 110 and name HA )) 3.429 1.629 1.629 peak 179 weight 1.00000E+00 volume 1.77691E+06 ppm1 1.467 ppm2 5.411
ASSI {80} (( resid 111 and name HA )) (( resid 110 and name HA )) 2.935 1.235 1.735 peak 1062 weight 1.00000E+00 volume 6.54061E+06 ppm1 5.239 ppm2 5.413 !1
ASSI {81} (( resid 96 and name HG12)) (( resid 110 and name HA )) 3.241 1.541 3.151 peak 2227 weight 1.00000E+00 volume 2.82305E+06 ppm1 5.461 ppm2 0.113 !2
ASSI {82} ( resid 111 and name HG2#) (( resid 113 and name HN )) 3.484 1.684 1.684 peak 27 weight 1.00000E+00 volume 4.68597E+06 ppm1 1.476 ppm2 8.424
ASSI {83} ( resid 111 and name HG2#) (( resid 111 and name HN )) 3.104 1.304 1.304 peak 28 weight 1.00000E+00 volume 1.21807E+07 ppm1 1.472 ppm2 8.864
ASSI {84} (( resid 116 and name HG1 )) (( resid 115 and name HA )) 2.595 0.895 1.946 peak 2887 weight 1.00000E+00 volume 1.95761E+07 ppm1 4.946 ppm2 2.036 !1
ASSI {85} (( resid 116 and name HG1 )) (( resid 121 and name HA )) 2.769 1.069 4.62 peak 2825 weight 1.00000E+00 volume 1.08856E+07 ppm1 3.865 ppm2 2.029 !2
ASSI {86} (( resid 117 and name HA )) (( resid 118 and name HA )) 3.037 1.337 1.687 peak 2038 weight 1.00000E+00 volume 4.87791E+06 ppm1 3.962 ppm2 4.877 !1
ASSI {87} (( resid 127 and name HA )) ( resid 118 and name HD1#) 3.748 1.948 1.948 peak 422 weight 1.00000E+00 volume 2.61438E+06 ppm1 4.431 ppm2 0.671
ASSI {88} (( resid 122 and name HA )) (( resid 118 and name HA )) 3.047 1.347 2.687 peak 2036 weight 1.00000E+00 volume 4.75162E+06 ppm1 3.975 ppm2 4.333 !2
ASSI {89} (( resid 119 and name HG1 )) (( resid 119 and name HA )) 2.883 1.083 1.083 peak 1454 weight 1.00000E+00 volume 7.66656E+06 ppm1 2.416 ppm2 4.276
ASSI {90} (( resid 121 and name HA )) (( resid 119 and name HA )) 3.237 1.537 3.938 peak 1783 weight 1.00000E+00 volume 2.84941E+06 ppm1 3.853 ppm2 4.316 !1
ASSI {91} (( resid 119 and name HA )) (( resid 124 and name HN )) 2.749 0.949 0.949 peak 1791 weight 1.00000E+00 volume 1.16310E+07 ppm1 4.261 ppm2 6.929
ASSI {92} (( resid 125 and name HA )) ( resid 123 and name HB# ) 2.513 0.813 5.083 peak 1634 weight 1.00000E+00 volume 2.64061E+07 ppm1 4.386 ppm2 3.419 !2
ASSI {93} (( resid 167 and name HA )) (( resid 126 and name HB2 )) 2.578 0.878 5.178 peak 1049 weight 1.00000E+00 volume 2.08768E+07 ppm1 4.934 ppm2 2.057 !2
ASSI {94} ( resid 127 and name HG2#) (( resid 159 and name HA )) 3.641 1.941 3.371 peak 438 weight 1.00000E+00 volume 3.28891E+06 ppm1 1.017 ppm2 5.249 !1
ASSI {95} (( resid 128 and name HB2 )) (( resid 159 and name HA )) 3.626 1.926 2.366 peak 259 weight 1.00000E+00 volume 1.13457E+06 ppm1 3.147 ppm2 5.242 !1
ASSI {96} (( resid 128 and name HB1 )) (( resid 159 and name HA )) 3.365 1.566 1.566 peak 260 weight 1.00000E+00 volume 2.07219E+06 ppm1 2.446 ppm2 5.247
ASSI {97} (( resid 160 and name HD2 )) (( resid 128 and name HA )) 3.361 1.561 1.561 peak 1683 weight 1.00000E+00 volume 2.09609E+06 ppm1 4.713 ppm2 3.460
ASSI {98} (( resid 129 and name HB1 )) (( resid 130 and name HN )) 3.438 1.638 1.638 peak 216 weight 1.00000E+00 volume 1.74016E+06 ppm1 4.278 ppm2 9.959
ASSI {99} ( resid 99 and name HB# ) (( resid 129 and name HA )) 3.105 1.405 1.815 peak 228 weight 1.00000E+00 volume 4.04584E+06 ppm1 3.414 ppm2 4.585 !1
ASSI {100} (( resid 133 and name HB2 )) (( resid 133 and name HA )) 2.671 0.871 0.871 peak 86 weight 1.00000E+00 volume 1.50691E+07 ppm1 1.722 ppm2 4.173
ASSI {101} ( resid 133 and name HD# ) (( resid 95 and name HA )) 3.27 1.57 3.84 peak 1665 weight 1.00000E+00 volume 7.87849E+06 ppm1 5.017 ppm2 0.712 !3
ASSI {102} (( resid 137 and name HA )) (( resid 61 and name HG12)) 3.202 1.502 3.951 peak 67 weight 1.00000E+00 volume 3.12663E+06 ppm1 1.514 ppm2 5.305 !1
ASSI {103} (( resid 96 and name HA )) (( resid 137 and name HB2 )) 3.141 1.441 2.951 peak 810 weight 1.00000E+00 volume 3.67558E+06 ppm1 3.059 ppm2 4.807 !1
ASSI {104} (( resid 137 and name HB2 )) (( resid 137 and name HA )) 3.0 1.2 1.2 peak 811 weight 1.00000E+00 volume 5.41720E+06 ppm1 3.054 ppm2 5.321
ASSI {105} (( resid 137 and name HB2 )) ( resid 139 and name HE# ) 3.47 1.77 2.2 peak 812 weight 1.00000E+00 volume 2.15220E+06 ppm1 3.057 ppm2 5.462 !1
OR {105} (( resid 137 and name HB2 )) (( resid 139 and name HA ))
ASSI {106} (( resid 137 and name HB2 )) (( resid 138 and name HN )) 3.113 1.313 2.313 peak 819 weight 1.00000E+00 volume 3.95999E+06 ppm1 3.069 ppm2 9.458
ASSI {107} (( resid 137 and name HB1 )) (( resid 139 and name HA )) 3.234 1.534 2.834 peak 1912 weight 1.00000E+00 volume 2.87747E+06 ppm1 5.475 ppm2 2.638 !1
ASSI {108} (( resid 138 and name HA )) ( resid 139 and name HD# ) 3.349 1.549 1.549 peak 118 weight 1.00000E+00 volume 4.31869E+06 ppm1 4.945 ppm2 6.168
ASSI {109} (( resid 149 and name HA )) ( resid 138 and name HG2#) 3.024 1.224 1.224 peak 1361 weight 1.00000E+00 volume 1.51637E+07 ppm1 0.332 ppm2 4.897
ASSI {110} ( resid 138 and name HG2#) (( resid 140 and name HA )) 3.742 1.942 1.942 peak 1362 weight 1.00000E+00 volume 2.64939E+06 ppm1 0.324 ppm2 5.781
ASSI {111} ( resid 138 and name HD1#) (( resid 173 and name HA )) 3.615 1.915 2.325 peak 2177 weight 1.00000E+00 volume 3.48810E+06 ppm1 0.807 ppm2 6.413 !1
ASSI {112} (( resid 139 and name HN )) ( resid 176 and name HD1#) 3.629 1.929 2.529 peak 1204 weight 1.00000E+00 volume 3.38062E+06 ppm1 0.653 ppm2 9.009 !1
ASSI {113} (( resid 140 and name HA )) (( resid 139 and name HA )) 3.336 1.536 1.536 peak 1904 weight 1.00000E+00 volume 2.22787E+06 ppm1 5.481 ppm2 5.798
ASSI {114} (( resid 170 and name HA )) (( resid 139 and name HA )) 3.36 1.66 3.61 peak 1907 weight 1.00000E+00 volume 2.10145E+06 ppm1 5.478 ppm2 4.464 !2
ASSI {115} ( resid 170 and name HG2#) (( resid 139 and name HA )) 3.412 1.612 1.612 peak 1916 weight 1.00000E+00 volume 5.55001E+06 ppm1 5.485 ppm2 0.486
ASSI {116} (( resid 173 and name HA )) (( resid 139 and name HA )) 3.078 1.278 1.278 peak 1919 weight 1.00000E+00 volume 4.36609E+06 ppm1 5.479 ppm2 6.368
ASSI {117} (( resid 173 and name HB2 )) (( resid 139 and name HA )) 3.008 1.208 1.208 peak 2864 weight 1.00000E+00 volume 5.29515E+06 ppm1 5.492 ppm2 3.514
ASSI {118} (( resid 173 and name HA )) (( resid 140 and name HB1 )) 3.348 1.648 2.497 peak 1073 weight 1.00000E+00 volume 2.16501E+06 ppm1 3.322 ppm2 6.366 !1
ASSI {119} (( resid 170 and name HA )) ( resid 142 and name HB# ) 3.24 1.54 4.45 peak 512 weight 1.00000E+00 volume 2.83751E+06 ppm1 1.456 ppm2 4.511 !3
ASSI {120} ( resid 142 and name HD1#) (( resid 142 and name HA )) 2.658 0.958 1.378 peak 1013 weight 1.00000E+00 volume 4.72514E+07 ppm1 0.987 ppm2 5.034 !1
ASSI {121} (( resid 144 and name HB1 )) (( resid 142 and name HA )) 3.216 1.516 5.686 peak 1429 weight 1.00000E+00 volume 3.01507E+06 ppm1 2.529 ppm2 5.039 !2
ASSI {122} ( resid 146 and name HD# ) (( resid 143 and name HA )) 3.013 1.313 3.782 peak 606 weight 1.00000E+00 volume 5.22981E+06 ppm1 3.206 ppm2 4.123 !2
ASSI {123} (( resid 144 and name HA )) (( resid 145 and name HB2 )) 2.889 1.189 2.32 peak 2044 weight 1.00000E+00 volume 7.50386E+06 ppm1 3.159 ppm2 2.901 !1
ASSI {124} (( resid 145 and name HA )) (( resid 145 and name HB1 )) 2.976 1.175 1.175 peak 1135 weight 1.00000E+00 volume 5.82418E+06 ppm1 2.829 ppm2 1.871
ASSI {125} (( resid 146 and name HA )) ( resid 74 and name HE# ) 3.154 1.353 1.353 peak 94 weight 1.00000E+00 volume 1.06464E+07 ppm1 2.408 ppm2 4.847
ASSI {126} ( resid 146 and name HG# ) (( resid 146 and name HA )) 2.53 0.7295 0.7295 peak 1960 weight 1.00000E+00 volume 2.48530E+07 ppm1 1.612 ppm2 4.864
ASSI {127} (( resid 148 and name HG1 )) (( resid 148 and name HA )) 2.938 1.138 1.138 peak 65 weight 1.00000E+00 volume 6.48176E+06 ppm1 1.860 ppm2 4.091
ASSI {128} (( resid 148 and name HA )) ( resid 76 and name HD1#) 3.626 1.826 1.826 peak 279 weight 1.00000E+00 volume 3.40371E+06 ppm1 0.577 ppm2 4.121
ASSI {129} (( resid 150 and name HA )) ( resid 150 and name HD# ) 3.203 1.403 1.403 peak 1342 weight 1.00000E+00 volume 6.23942E+06 ppm1 4.939 ppm2 7.201
ASSI {130} (( resid 150 and name HA )) ( resid 165 and name HB# ) 3.336 1.636 2.906 peak 2024 weight 1.00000E+00 volume 6.68103E+06 ppm1 0.839 ppm2 4.998 !1
ASSI {131} (( resid 170 and name HA )) ( resid 150 and name HD# ) 3.83 2.03 2.03 peak 2032 weight 1.00000E+00 volume 1.47147E+06 ppm1 4.466 ppm2 7.199
ASSI {132} (( resid 152 and name HN )) (( resid 151 and name HB2 )) 3.404 1.604 1.604 peak 1643 weight 1.00000E+00 volume 1.88904E+06 ppm1 1.189 ppm2 9.310
ASSI {133} (( resid 162 and name HA )) ( resid 159 and name HE# ) 3.276 1.576 3.526 peak 222 weight 1.00000E+00 volume 2.58566E+06 ppm1 4.597 ppm2 2.933 !2
ASSI {134} (( resid 159 and name HA )) ( resid 159 and name HE# ) 3.154 1.353 1.353 peak 1646 weight 1.00000E+00 volume 3.55129E+06 ppm1 2.870 ppm2 5.288
ASSI {135} (( resid 160 and name HA )) (( resid 159 and name HB2 )) 3.431 1.731 2.491 peak 2091 weight 1.00000E+00 volume 1.77080E+06 ppm1 1.054 ppm2 1.933 !1
ASSI {136} (( resid 162 and name HA )) (( resid 160 and name HD1 )) 3.382 1.682 4.792 peak 219 weight 1.00000E+00 volume 1.98882E+06 ppm1 4.585 ppm2 4.139 !2
ASSI {137} (( resid 162 and name HA )) (( resid 161 and name HA )) 3.267 1.467 1.467 peak 220 weight 1.00000E+00 volume 2.64449E+06 ppm1 4.592 ppm2 4.238
ASSI {138} (( resid 163 and name HN )) ( resid 161 and name HG2#) 3.846 2.046 2.046 peak 731 weight 1.00000E+00 volume 2.13079E+06 ppm1 0.732 ppm2 7.579
ASSI {139} (( resid 161 and name HN )) (( resid 166 and name HA )) 3.452 1.752 3.322 peak 1619 weight 1.00000E+00 volume 1.68422E+06 ppm1 4.204 ppm2 7.168 !1
ASSI {140} (( resid 161 and name HN )) ( resid 161 and name HD1#) 3.174 1.374 1.374 peak 2253 weight 1.00000E+00 volume 1.01100E+07 ppm1 0.746 ppm2 7.156
ASSI {141} (( resid 162 and name HA )) (( resid 163 and name HN )) 3.194 1.394 1.394 peak 218 weight 1.00000E+00 volume 3.18621E+06 ppm1 4.594 ppm2 7.577
ASSI {142} ( resid 169 and name HB# ) (( resid 171 and name HA )) 3.165 1.465 3.495 peak 322 weight 1.00000E+00 volume 1.03484E+07 ppm1 1.457 ppm2 4.810 !2
ASSI {143} (( resid 171 and name HA )) (( resid 171 and name HN )) 3.058 1.258 1.258 peak 288 weight 1.00000E+00 volume 4.61110E+06 ppm1 4.752 ppm2 8.581
ASSI {144} (( resid 172 and name HA )) (( resid 173 and name HA )) 3.28 1.48 1.48 peak 2174 weight 1.00000E+00 volume 2.55837E+06 ppm1 6.354 ppm2 4.613
ASSI {145} ( resid 176 and name HD1#) (( resid 173 and name HA )) 3.7 2.0 4.24 peak 1202 weight 1.00000E+00 volume 2.89773E+06 ppm1 0.663 ppm2 6.412 !2
ASSI {146} (( resid 173 and name HA )) (( resid 174 and name HG2 )) 3.194 1.394 1.394 peak 1806 weight 1.00000E+00 volume 3.19030E+06 ppm1 1.286 ppm2 6.409
ASSI {147} (( resid 178 and name HA )) (( resid 178 and name HB2 )) 2.449 0.649 0.649 peak 1334 weight 1.00000E+00 volume 3.36538E+07 ppm1 1.847 ppm2 4.100
!ASSI {148} (( resid 83 and name HB1 )) (( resid 50 and name HA )) 3.433 1.733 5.073 peak 1042 weight 1.00000E+00 volume 1.75969E+06 ppm1 3.641 ppm2 5.560 !2
!ASSI {149} (( resid 60 and name HB2 )) (( resid 58 and name HA )) 3.089 1.389 5.259 peak 1262 weight 1.00000E+00 volume 4.22825E+06 ppm1 4.267 ppm2 2.391 !2
!ASSI {150} ( resid 131 and name HD# ) (( resid 133 and name HA )) 3.138 1.438 5.708 peak 166 weight 1.00000E+00 volume 3.70388E+06 ppm1 1.683 ppm2 4.156 !2
!ASSI {151} ( resid 14 and name HE# ) (( resid 71 and name HA )) 3.596 1.896 4.866 peak 1945 weight 1.00000E+00 volume 1.21210E+06 ppm1 3.790 ppm2 2.958 !3
!ASSI {152} ( resid 131 and name HD# ) (( resid 129 and name HA )) 2.984 1.284 5.074 peak 74 weight 1.00000E+00 volume 5.67858E+06 ppm1 1.688 ppm2 4.637 !4
!ASSI {153} (( resid 154 and name HN )) (( resid 134 and name HA )) 3.107 1.407 5.837 peak 2263 weight 1.00000E+00 volume 4.02498E+06 ppm1 4.629 ppm2 8.230 !3
!ASSI {154} (( resid 88 and name HB1 )) (( resid 46 and name HA )) 3.146 1.446 5.326 peak 602 weight 1.00000E+00 volume 3.62328E+06 ppm1 1.594 ppm2 4.804 !3
!ASSI {155} (( resid 122 and name HB1 )) (( resid 125 and name HA )) 2.731 1.031 5.421 peak 1635 weight 1.00000E+00 volume 1.23462E+07 ppm1 4.378 ppm2 2.785 !3
!ASSI {156} (( resid 60 and name HA )) (( resid 148 and name HD1 )) 2.857 1.157 5.997 peak 246 weight 1.00000E+00 volume 8.29435E+06 ppm1 3.191 ppm2 4.677 !3
!ASSI {157} (( resid 83 and name HB1 )) (( resid 25 and name HA )) 2.365 0.665 7.785 peak 1988 weight 1.00000E+00 volume 4.70016E+07 ppm1 4.932 ppm2 3.672 !3
!ASSI {158} (( resid 171 and name HA )) (( resid 124 and name HN )) 3.344 1.644 4.884 peak 291 weight 1.00000E+00 volume 2.18341E+06 ppm1 4.755 ppm2 6.871 !3
ASSI {0} ( resid 3 and name HG# ) ( resid 3 and name HE# ) 2.406 0.606 0.606 peak 78 weight 1.00000E+00 volume 3.98598E+07 ppm1 2.995 ppm2 1.459
ASSI {1} (( resid 10 and name HB2 )) ( resid 30 and name HD# ) 3.596 1.796 1.796 peak 605 weight 1.00000E+00 volume 2.42033E+06 ppm1 2.544 ppm2 6.803
ASSI {2} (( resid 39 and name HB1 )) ( resid 11 and name HD# ) 3.407 1.707 2.287 peak 430 weight 1.00000E+00 volume 3.74762E+06 ppm1 3.773 ppm2 6.575 !1
ASSI {3} ( resid 11 and name HE# ) (( resid 11 and name HB2 )) 3.472 1.672 1.672 peak 1503 weight 1.00000E+00 volume 3.21240E+06 ppm1 3.436 ppm2 6.484
ASSI {4} (( resid 16 and name HB1 )) ( resid 67 and name HD# ) 3.575 1.875 5.425 peak 2736 weight 1.00000E+00 volume 2.54137E+06 ppm1 2.963 ppm2 7.019 !2
ASSI {5} (( resid 20 and name HB2 )) (( resid 21 and name HB1 )) 3.17 1.47 3.13 peak 1317 weight 1.00000E+00 volume 3.39390E+06 ppm1 2.051 ppm2 1.763 !1
ASSI {6} ( resid 20 and name HD# ) (( resid 20 and name HG2 )) 2.759 0.959 0.959 peak 1591 weight 1.00000E+00 volume 1.12822E+07 ppm1 2.035 ppm2 3.504
ASSI {7} ( resid 32 and name HG2#) ( resid 21 and name HE# ) 3.577 1.877 3.287 peak 129 weight 1.00000E+00 volume 7.58422E+06 ppm1 0.576 ppm2 6.398 !2
ASSI {8} (( resid 24 and name HB1 )) (( resid 24 and name HB2 )) 2.519 0.719 0.719 peak 556 weight 1.00000E+00 volume 2.58302E+07 ppm1 3.361 ppm2 2.596
ASSI {9} (( resid 25 and name HB2 )) (( resid 24 and name HB2 )) 3.249 1.549 2.749 peak 1281 weight 1.00000E+00 volume 2.77018E+06 ppm1 3.264 ppm2 3.399 !1
ASSI {10} (( resid 25 and name HB1 )) (( resid 25 and name HB2 )) 2.435 0.635 0.635 peak 1279 weight 1.00000E+00 volume 3.55964E+07 ppm1 3.135 ppm2 3.269
ASSI {11} (( resid 31 and name HB2 )) ( resid 27 and name HB# ) 3.192 1.492 5.422 peak 1549 weight 1.00000E+00 volume 3.20807E+06 ppm1 3.080 ppm2 3.481 !1
ASSI {12} (( resid 30 and name HZ )) (( resid 80 and name HG )) 3.27 1.57 1.97 peak 706 weight 1.00000E+00 volume 2.62357E+06 ppm1 1.774 ppm2 6.513 !1
ASSI {13} (( resid 31 and name HB1 )) (( resid 31 and name HB2 )) 2.704 0.904 0.904 peak 1545 weight 1.00000E+00 volume 1.34896E+07 ppm1 3.659 ppm2 3.089
ASSI {14} (( resid 31 and name HB2 )) (( resid 31 and name HD2 )) 3.389 1.589 1.589 peak 1556 weight 1.00000E+00 volume 1.95672E+06 ppm1 3.074 ppm2 7.129
ASSI {15} (( resid 33 and name HB1 )) ( resid 34 and name HD1#) 3.623 1.823 1.823 peak 145 weight 1.00000E+00 volume 3.42556E+06 ppm1 2.577 ppm2 0.662
ASSI {16} (( resid 67 and name HB1 )) (( resid 39 and name HB1 )) 3.135 1.335 1.335 peak 424 weight 1.00000E+00 volume 3.73998E+06 ppm1 3.773 ppm2 3.235
ASSI {17} (( resid 39 and name HB2 )) (( resid 69 and name HG2 )) 3.209 1.509 2.559 peak 1251 weight 1.00000E+00 volume 3.06883E+06 ppm1 2.092 ppm2 4.314 !1
ASSI {18} ( resid 40 and name HD1#) (( resid 40 and name HG11)) 3.043 1.243 1.243 peak 680 weight 1.00000E+00 volume 1.44176E+07 ppm1 -0.553 ppm2 1.486
ASSI {19} (( resid 41 and name HG1 )) (( resid 41 and name HG2 )) 2.358 0.558 0.558 peak 173 weight 1.00000E+00 volume 4.84689E+07 ppm1 0.835 ppm2 1.296
ASSI {20} ( resid 42 and name HG2#) (( resid 64 and name HB2 )) 3.475 1.775 3.355 peak 660 weight 1.00000E+00 volume 4.78522E+06 ppm1 2.141 ppm2 1.159 !2
ASSI {21} ( resid 48 and name HB# ) (( resid 61 and name HB )) 3.541 1.841 2.781 peak 1581 weight 1.00000E+00 volume 4.11297E+06 ppm1 1.118 ppm2 2.080 !1
ASSI {22} ( resid 49 and name HG1#) ( resid 74 and name HE# ) 4.213 2.513 5.593 peak 92 weight 1.00000E+00 volume 3.16318E+06 ppm1 2.405 ppm2 0.848 !2
ASSI {23} ( resid 49 and name HG2#) (( resid 80 and name HG )) 3.141 1.441 3.251 peak 699 weight 1.00000E+00 volume 1.10425E+07 ppm1 1.781 ppm2 1.026 !2
ASSI {24} ( resid 49 and name HG1#) (( resid 49 and name HB )) 3.027 1.228 1.228 peak 887 weight 1.00000E+00 volume 1.50441E+07 ppm1 2.316 ppm2 0.799
ASSI {25} ( resid 80 and name HD1#) (( resid 49 and name HB )) 2.982 1.182 1.182 peak 888 weight 1.00000E+00 volume 1.71474E+07 ppm1 2.315 ppm2 0.856
ASSI {26} ( resid 62 and name HD1#) (( resid 49 and name HB )) 3.564 1.764 1.764 peak 1900 weight 1.00000E+00 volume 3.90955E+06 ppm1 2.315 ppm2 0.326
ASSI {27} (( resid 50 and name HB2 )) (( resid 55 and name HB2 )) 3.123 1.423 2.403 peak 396 weight 1.00000E+00 volume 3.85342E+06 ppm1 1.729 ppm2 3.294 !1
ASSI {28} (( resid 57 and name HA1 )) (( resid 52 and name HE )) 3.517 1.717 1.717 peak 1478 weight 1.00000E+00 volume 1.44664E+06 ppm1 3.668 ppm2 7.070
ASSI {29} (( resid 55 and name HB1 )) (( resid 84 and name HE )) 2.631 0.931 2.641 peak 400 weight 1.00000E+00 volume 1.72438E+07 ppm1 2.971 ppm2 6.620 !2
ASSI {30} ( resid 62 and name HD2#) (( resid 60 and name HB2 )) 4.379 2.579 2.579 peak 336 weight 1.00000E+00 volume 7.87337E+05 ppm1 2.347 ppm2 -0.272
ASSI {31} (( resid 69 and name HG2 )) (( resid 71 and name HE21)) 3.145 1.345 1.345 peak 1252 weight 1.00000E+00 volume 3.62865E+06 ppm1 2.080 ppm2 7.189
ASSI {32} (( resid 69 and name HG1 )) (( resid 71 and name HE21)) 3.351 1.55 1.55 peak 1253 weight 1.00000E+00 volume 2.14812E+06 ppm1 1.943 ppm2 7.198
ASSI {33} ( resid 72 and name HD# ) (( resid 71 and name HE21)) 2.987 1.287 4.488 peak 234 weight 1.00000E+00 volume 5.62048E+06 ppm1 3.417 ppm2 7.201 !3
ASSI {34} (( resid 74 and name HG1 )) ( resid 72 and name HG# ) 3.075 1.375 3.425 peak 978 weight 1.00000E+00 volume 4.39586E+06 ppm1 1.888 ppm2 2.923 !1
ASSI {35} (( resid 77 and name HB1 )) (( resid 77 and name HB2 )) 2.688 0.8875 0.8875 peak 1233 weight 1.00000E+00 volume 1.42740E+07 ppm1 2.916 ppm2 3.276
ASSI {36} (( resid 83 and name HB1 )) (( resid 80 and name HB2 )) 3.54 1.84 3.44 peak 1037 weight 1.00000E+00 volume 1.37468E+06 ppm1 3.630 ppm2 1.360 !1
ASSI {37} (( resid 80 and name HB1 )) (( resid 80 and name HB2 )) 2.957 1.157 1.157 peak 2557 weight 1.00000E+00 volume 6.14187E+06 ppm1 1.530 ppm2 1.333
ASSI {38} (( resid 83 and name HB1 )) (( resid 83 and name HB2 )) 2.865 1.065 1.065 peak 2584 weight 1.00000E+00 volume 8.07712E+06 ppm1 3.631 ppm2 3.698
ASSI {39} ( resid 84 and name HG# ) (( resid 84 and name HB2 )) 2.538 0.7375 0.7375 peak 2317 weight 1.00000E+00 volume 2.41377E+07 ppm1 1.566 ppm2 1.309
ASSI {40} (( resid 93 and name HB1 )) ( resid 92 and name HA# ) 3.354 1.554 1.554 peak 734 weight 1.00000E+00 volume 2.13083E+06 ppm1 3.913 ppm2 1.965
ASSI {41} ( resid 93 and name HG# ) ( resid 92 and name HA# ) 3.212 1.512 2.652 peak 2485 weight 1.00000E+00 volume 3.04834E+06 ppm1 3.915 ppm2 2.245 !1
ASSI {42} (( resid 95 and name HB2 )) ( resid 95 and name HG# ) 2.61 0.81 0.81 peak 302 weight 1.00000E+00 volume 1.85993E+07 ppm1 1.559 ppm2 1.283
ASSI {43} (( resid 98 and name HB )) ( resid 99 and name HD# ) 3.426 1.726 3.117 peak 1598 weight 1.00000E+00 volume 3.57727E+06 ppm1 1.716 ppm2 6.658 !2
ASSI {44} (( resid 100 and name HB1 )) (( resid 107 and name HB2 )) 2.609 0.909 2.699 peak 1185 weight 1.00000E+00 volume 1.86637E+07 ppm1 2.042 ppm2 2.450 !2
ASSI {45} (( resid 100 and name HG2 )) (( resid 107 and name HB2 )) 3.178 1.478 3.728 peak 1186 weight 1.00000E+00 volume 3.32788E+06 ppm1 2.046 ppm2 2.680 !2
ASSI {46} ( resid 105 and name HB# ) (( resid 104 and name HB2 )) 3.128 1.428 2.798 peak 852 weight 1.00000E+00 volume 3.80740E+06 ppm1 3.774 ppm2 2.114 !1
ASSI {47} (( resid 108 and name HG1 )) ( resid 104 and name HE# ) 3.225 1.525 4.505 peak 1931 weight 1.00000E+00 volume 5.88902E+06 ppm1 1.468 ppm2 7.185 !2
ASSI {48} ( resid 99 and name HB# ) ( resid 104 and name HD# ) 3.431 1.631 1.631 peak 2350 weight 1.00000E+00 volume 3.53878E+06 ppm1 3.417 ppm2 6.596
ASSI {49} (( resid 107 and name HG2 )) (( resid 107 and name HB2 )) 2.298 0.4975 0.4975 peak 1183 weight 1.00000E+00 volume 6.24671E+07 ppm1 2.051 ppm2 1.854
OR {49} (( resid 107 and name HB1 )) (( resid 107 and name HB2 ))
ASSI {50} ( resid 111 and name HG2#) ( resid 98 and name HD1#) 3.855 2.155 3.405 peak 10 weight 1.00000E+00 volume 6.29109E+06 ppm1 1.472 ppm2 0.299 !1
ASSI {51} ( resid 111 and name HG2#) (( resid 96 and name HB )) 3.486 1.786 3.996 peak 12 weight 1.00000E+00 volume 4.67407E+06 ppm1 1.477 ppm2 0.091 !2
ASSI {52} ( resid 111 and name HG2#) ( resid 96 and name HG2#) 2.981 1.281 1.961 peak 13 weight 1.00000E+00 volume 5.16054E+07 ppm1 1.476 ppm2 -0.435 !1
ASSI {53} (( resid 111 and name HB )) ( resid 96 and name HG2#) 3.652 1.852 1.852 peak 1292 weight 1.00000E+00 volume 3.20942E+06 ppm1 -0.433 ppm2 4.444
ASSI {54} (( resid 113 and name HB1 )) ( resid 112 and name HG2#) 3.466 1.766 3.206 peak 1608 weight 1.00000E+00 volume 4.89042E+06 ppm1 1.501 ppm2 2.404 !1
ASSI {55} (( resid 173 and name HZ )) ( resid 112 and name HG2#) 3.713 2.013 4.733 peak 1614 weight 1.00000E+00 volume 2.81396E+06 ppm1 1.504 ppm2 7.085 !2
ASSI {56} (( resid 115 and name HB1 )) ( resid 118 and name HD1#) 3.02 1.32 3.51 peak 2213 weight 1.00000E+00 volume 1.53685E+07 ppm1 1.051 ppm2 0.652 !2
ASSI {57} (( resid 116 and name HG1 )) (( resid 116 and name HD2 )) 2.696 0.8965 0.8965 peak 383 weight 1.00000E+00 volume 1.38531E+07 ppm1 3.983 ppm2 2.015
ASSI {58} (( resid 116 and name HG1 )) (( resid 116 and name HD1 )) 2.619 0.819 0.819 peak 2389 weight 1.00000E+00 volume 1.80339E+07 ppm1 3.470 ppm2 2.018
ASSI {59} ( resid 118 and name HD1#) (( resid 171 and name HB1 )) 3.787 1.986 1.986 peak 691 weight 1.00000E+00 volume 2.41275E+06 ppm1 2.532 ppm2 0.697
ASSI {60} ( resid 118 and name HD1#) (( resid 139 and name HZ )) 3.936 2.136 2.136 peak 1672 weight 1.00000E+00 volume 2.37642E+06 ppm1 0.651 ppm2 6.213
OR {60} ( resid 118 and name HD1#) ( resid 139 and name HD# )
ASSI {61} (( resid 125 and name HB1 )) (( resid 119 and name HG1 )) 2.575 0.875 3.124 peak 939 weight 1.00000E+00 volume 2.10860E+07 ppm1 1.919 ppm2 2.429 !2
ASSI {62} (( resid 119 and name HG1 )) (( resid 119 and name HG2 )) 2.196 0.3955 0.3955 peak 1452 weight 1.00000E+00 volume 9.85051E+07 ppm1 2.413 ppm2 2.652
ASSI {63} (( resid 120 and name HB2 )) (( resid 143 and name HD1 )) 3.142 1.442 6.292 peak 1214 weight 1.00000E+00 volume 3.66505E+06 ppm1 1.957 ppm2 3.701 !2
ASSI {64} (( resid 124 and name HB2 )) ( resid 127 and name HD1#) 4.082 2.282 2.282 peak 1696 weight 1.00000E+00 volume 1.34430E+06 ppm1 2.213 ppm2 0.360
ASSI {65} ( resid 126 and name HG# ) ( resid 168 and name HG# ) 2.739 1.039 2.878 peak 745 weight 1.00000E+00 volume 1.20587E+07 ppm1 1.675 ppm2 2.214 !2
ASSI {66} (( resid 127 and name HB )) (( resid 170 and name HB )) 2.37 0.67 1.86 peak 1510 weight 1.00000E+00 volume 4.60475E+07 ppm1 1.479 ppm2 1.607 !1
ASSI {67} (( resid 133 and name HB1 )) (( resid 96 and name HG11)) 3.032 1.332 3.452 peak 82 weight 1.00000E+00 volume 4.94997E+06 ppm1 1.348 ppm2 0.947 !1
ASSI {68} ( resid 133 and name HD# ) (( resid 137 and name HB1 )) 3.362 1.662 2.302 peak 2079 weight 1.00000E+00 volume 6.26491E+06 ppm1 0.758 ppm2 2.547 !1
ASSI {69} ( resid 176 and name HD1#) (( resid 135 and name HA1 )) 3.7 2.0 3.28 peak 1198 weight 1.00000E+00 volume 2.89872E+06 ppm1 0.664 ppm2 3.843 !1
ASSI {70} (( resid 137 and name HB1 )) (( resid 137 and name HB2 )) 2.583 0.783 0.783 peak 803 weight 1.00000E+00 volume 2.04838E+07 ppm1 3.068 ppm2 2.601
ASSI {71} (( resid 137 and name HB2 )) ( resid 139 and name HD# ) 3.797 2.097 2.657 peak 813 weight 1.00000E+00 volume 1.57458E+06 ppm1 3.056 ppm2 6.172 !1
ASSI {72} ( resid 138 and name HG2#) (( resid 176 and name HG12)) 3.529 1.729 1.729 peak 445 weight 1.00000E+00 volume 4.22186E+06 ppm1 1.375 ppm2 0.340
ASSI {73} ( resid 138 and name HG2#) (( resid 145 and name HB2 )) 3.575 1.875 2.716 peak 1359 weight 1.00000E+00 volume 3.80542E+06 ppm1 0.333 ppm2 2.905 !1
ASSI {74} ( resid 142 and name HD1#) (( resid 141 and name HG1 )) 2.856 1.156 3.295 peak 1008 weight 1.00000E+00 volume 2.49664E+07 ppm1 0.983 ppm2 2.283 !2
ASSI {75} (( resid 145 and name HB2 )) ( resid 142 and name HB# ) 2.655 0.955 4.645 peak 510 weight 1.00000E+00 volume 1.59146E+07 ppm1 1.461 ppm2 2.911 !2
ASSI {76} (( resid 147 and name HA1 )) (( resid 145 and name HB1 )) 3.099 1.399 5.729 peak 1741 weight 1.00000E+00 volume 4.11134E+06 ppm1 1.852 ppm2 4.278 !2
ASSI {77} (( resid 146 and name HB2 )) (( resid 147 and name HA2 )) 3.103 1.403 2.123 peak 1391 weight 1.00000E+00 volume 4.06791E+06 ppm1 1.561 ppm2 3.896 !1
ASSI {78} (( resid 148 and name HG1 )) ( resid 58 and name HE# ) 3.131 1.431 2.402 peak 68 weight 1.00000E+00 volume 7.53431E+06 ppm1 1.856 ppm2 6.830 !1
ASSI {79} (( resid 148 and name HB1 )) (( resid 148 and name HD1 )) 2.172 0.472 2.062 peak 244 weight 1.00000E+00 volume 1.09560E+08 ppm1 3.188 ppm2 1.650 !2
ASSI {80} (( resid 148 and name HD1 )) ( resid 76 and name HD1#) 3.656 1.956 3.306 peak 252 weight 1.00000E+00 volume 3.18585E+06 ppm1 3.186 ppm2 0.591 !1
ASSI {81} ( resid 150 and name HE# ) ( resid 166 and name HB# ) 3.93 2.13 2.13 peak 2275 weight 1.00000E+00 volume 3.60467E+06 ppm1 1.441 ppm2 6.726
ASSI {82} (( resid 151 and name HB1 )) (( resid 151 and name HB2 )) 2.621 0.821 0.821 peak 1640 weight 1.00000E+00 volume 1.79162E+07 ppm1 1.188 ppm2 1.904
ASSI {83} ( resid 152 and name HD2#) ( resid 98 and name HD1#) 3.228 1.528 3.798 peak 1436 weight 1.00000E+00 volume 2.62890E+07 ppm1 0.715 ppm2 0.261 !1
ASSI {84} (( resid 160 and name HD2 )) (( resid 168 and name HB2 )) 2.993 1.293 4.393 peak 1108 weight 1.00000E+00 volume 5.53230E+06 ppm1 1.224 ppm2 3.386 !3
ASSI {85} (( resid 162 and name HB1 )) ( resid 161 and name HG2#) 3.413 1.713 3.823 peak 725 weight 1.00000E+00 volume 5.54573E+06 ppm1 0.735 ppm2 3.087 !3
ASSI {86} (( resid 170 and name HB )) (( resid 163 and name HB2 )) 3.105 1.405 5.295 peak 1069 weight 1.00000E+00 volume 4.04421E+06 ppm1 1.618 ppm2 3.230 !2
ASSI {87} (( resid 175 and name HG1 )) (( resid 175 and name HD2 )) 3.053 1.253 1.253 peak 348 weight 1.00000E+00 volume 4.67385E+06 ppm1 2.810 ppm2 -0.632
ASSI {88} (( resid 175 and name HG2 )) ( resid 177 and name HG# ) 3.512 1.712 1.712 peak 1282 weight 1.00000E+00 volume 4.39857E+06 ppm1 1.641 ppm2 0.587
ASSI {89} ( resid 178 and name HG# ) (( resid 178 and name HB2 )) 2.249 0.449 0.449 peak 1331 weight 1.00000E+00 volume 7.72146E+07 ppm1 1.843 ppm2 2.209
ASSI {90} ( resid 178 and name HG# ) (( resid 178 and name HB1 )) 2.213 0.413 0.413 peak 1333 weight 1.00000E+00 volume 9.08990E+07 ppm1 1.980 ppm2 2.206
!ASSI {91} (( resid 147 and name HA2 )) ( resid 58 and name HE# ) 3.218 1.518 4.828 peak 1119 weight 1.00000E+00 volume 5.99155E+06 ppm1 3.860 ppm2 6.851 !3
!ASSI {92} (( resid 67 and name HB1 )) (( resid 42 and name HB )) 3.341 1.641 5.322 peak 2089 weight 1.00000E+00 volume 2.19806E+06 ppm1 2.444 ppm2 3.285 !2
!ASSI {93} (( resid 128 and name HB2 )) (( resid 103 and name HB2 )) 3.165 1.465 5.235 peak 258 weight 1.00000E+00 volume 3.45008E+06 ppm1 3.146 ppm2 2.636 !3
!ASSI {94} ( resid 111 and name HG2#) ( resid 98 and name HG2#) 3.906 2.206 4.416 peak 11 weight 1.00000E+00 volume 5.67201E+06 ppm1 1.476 ppm2 0.417 !3
!ASSI {95} (( resid 44 and name HA1 )) (( resid 65 and name HA2 )) 3.048 1.348 6.338 peak 1299 weight 1.00000E+00 volume 4.72988E+06 ppm1 4.359 ppm2 4.160 !4
!ASSI {96} (( resid 70 and name HB2 )) ( resid 11 and name HD# ) 3.199 1.499 6.089 peak 638 weight 1.00000E+00 volume 6.29506E+06 ppm1 2.340 ppm2 6.589 !3
!ASSI {97} ( resid 6 and name HG2#) (( resid 43 and name HB2 )) 3.678 1.978 4.428 peak 404 weight 1.00000E+00 volume 3.03409E+06 ppm1 1.039 ppm2 1.883 !2
!ASSI {98} ( resid 95 and name HG# ) (( resid 113 and name HB1 )) 2.996 1.296 6.816 peak 205 weight 1.00000E+00 volume 5.48825E+06 ppm1 1.277 ppm2 2.399 !3
!ASSI {99} ( resid 125 and name HG# ) (( resid 128 and name HE1 )) 3.318 1.618 4.758 peak 504 weight 1.00000E+00 volume 2.32827E+06 ppm1 1.706 ppm2 8.601 !3
!ASSI {100} (( resid 60 and name HB2 )) (( resid 73 and name HD1 )) 3.272 1.572 5.383 peak 340 weight 1.00000E+00 volume 2.61029E+06 ppm1 2.349 ppm2 6.003 !4
!ASSI {101} ( resid 92 and name HA# ) (( resid 93 and name HE22)) 3.158 1.458 5.198 peak 368 weight 1.00000E+00 volume 3.50996E+06 ppm1 3.897 ppm2 6.852 !3
!ASSI {102} (( resid 41 and name HD2 )) (( resid 64 and name HE21)) 3.234 1.534 6.504 peak 273 weight 1.00000E+00 volume 2.87835E+06 ppm1 1.531 ppm2 7.575 !4
!ASSI {103} (( resid 44 and name HA2 )) (( resid 65 and name HA2 )) 3.087 1.387 5.387 peak 1298 weight 1.00000E+00 volume 4.25737E+06 ppm1 3.968 ppm2 4.154 !3
!ASSI {104} (( resid 89 and name HD2 )) (( resid 91 and name HA1 )) 3.067 1.367 5.117 peak 371 weight 1.00000E+00 volume 4.48719E+06 ppm1 3.881 ppm2 3.582 !4
!ASSI {105} (( resid 171 and name HG2 )) ( resid 125 and name HD# ) 2.522 0.822 5.642 peak 776 weight 1.00000E+00 volume 2.55144E+07 ppm1 2.544 ppm2 3.180 !4
!ASSI {106} (( resid 110 and name HG1 )) (( resid 113 and name HG2 )) 3.216 1.516 7.097 peak 1869 weight 1.00000E+00 volume 3.00695E+06 ppm1 2.093 ppm2 2.377 !3
!OR {106} (( resid 110 and name HG1 )) (( resid 113 and name HB1 ))
!ASSI {107} ( resid 93 and name HG# ) (( resid 175 and name HB2 )) 2.659 0.959 6.119 peak 886 weight 1.00000E+00 volume 1.56900E+07 ppm1 2.258 ppm2 0.839 !3
!ASSI {108} (( resid 70 and name HB2 )) (( resid 80 and name HB1 )) 3.274 1.574 7.074 peak 645 weight 1.00000E+00 volume 2.59699E+06 ppm1 2.338 ppm2 1.532 !4
!ASSI {109} ( resid 170 and name HG2#) (( resid 122 and name HB1 )) 3.654 1.954 6.754 peak 282 weight 1.00000E+00 volume 3.20105E+06 ppm1 0.488 ppm2 2.749 !3
!ASSI {110} (( resid 116 and name HD2 )) (( resid 113 and name HB2 )) 2.989 1.289 5.048 peak 417 weight 1.00000E+00 volume 5.60694E+06 ppm1 1.907 ppm2 3.930 !2
!ASSI {111} (( resid 37 and name HB1 )) ( resid 35 and name HB# ) 3.057 1.357 5.307 peak 914 weight 1.00000E+00 volume 4.62159E+06 ppm1 2.777 ppm2 3.997 !2
!ASSI {112} (( resid 70 and name HB1 )) (( resid 80 and name HB1 )) 3.158 1.458 7.308 peak 644 weight 1.00000E+00 volume 3.50951E+06 ppm1 2.206 ppm2 1.514 !3
!ASSI {113} (( resid 168 and name HD2 )) ( resid 125 and name HG# ) 2.809 1.109 5.989 peak 498 weight 1.00000E+00 volume 9.62701E+06 ppm1 1.720 ppm2 3.615 !3
!ASSI {114} (( resid 33 and name HB2 )) (( resid 30 and name HZ )) 3.066 1.366 5.046 peak 153 weight 1.00000E+00 volume 4.50535E+06 ppm1 3.177 ppm2 6.518 !2
!ASSI {115} (( resid 60 and name HB1 )) (( resid 70 and name HB1 )) 3.266 1.566 7.046 peak 332 weight 1.00000E+00 volume 2.65202E+06 ppm1 3.271 ppm2 2.160 !3
!ASSI {116} (( resid 93 and name HG2 )) (( resid 91 and name HA2 )) 3.156 1.456 4.886 peak 896 weight 1.00000E+00 volume 3.52649E+06 ppm1 2.286 ppm2 4.146 !2
!ASSI {117} (( resid 100 and name HB2 )) ( resid 125 and name HG# ) 2.724 1.024 6.415 peak 496 weight 1.00000E+00 volume 1.25984E+07 ppm1 1.714 ppm2 2.265 !3
!ASSI {118} (( resid 115 and name HB1 )) (( resid 109 and name HB2 )) 2.86 1.16 5.58 peak 2216 weight 1.00000E+00 volume 8.19625E+06 ppm1 1.050 ppm2 1.719 !2
!ASSI {119} (( resid 171 and name HG1 )) ( resid 125 and name HD# ) 3.279 1.579 4.869 peak 777 weight 1.00000E+00 volume 2.56612E+06 ppm1 2.340 ppm2 3.189 !3
!ASSI {120} ( resid 134 and name HG# ) (( resid 137 and name HB1 )) 3.241 1.541 5.531 peak 2128 weight 1.00000E+00 volume 2.82224E+06 ppm1 2.597 ppm2 2.124 !2
!ASSI {121} ( resid 152 and name HD2#) (( resid 137 and name HZ2 )) 2.947 1.247 5.367 peak 1444 weight 1.00000E+00 volume 1.89671E+07 ppm1 0.708 ppm2 7.039 !2
!ASSI {122} ( resid 90 and name HB# ) (( resid 178 and name HB2 )) 2.708 1.008 5.868 peak 1336 weight 1.00000E+00 volume 1.33321E+07 ppm1 1.841 ppm2 3.900 !2
!ASSI {123} (( resid 13 and name HB2 )) (( resid 69 and name HB2 )) 3.126 1.426 7.966 peak 480 weight 1.00000E+00 volume 3.82316E+06 ppm1 1.762 ppm2 2.890 !3
!ASSI {124} ( resid 18 and name HG2#) (( resid 70 and name HB1 )) 3.475 1.775 6.975 peak 647 weight 1.00000E+00 volume 4.78603E+06 ppm1 2.199 ppm2 1.005 !2
!ASSI {125} (( resid 33 and name HB1 )) (( resid 29 and name HB2 )) 2.994 1.294 7.723 peak 1525 weight 1.00000E+00 volume 5.52421E+06 ppm1 2.977 ppm2 2.511 !2
!ASSI {126} (( resid 47 and name HZ3 )) ( resid 88 and name HD2#) 3.447 1.747 7.007 peak 1516 weight 1.00000E+00 volume 5.11314E+06 ppm1 0.798 ppm2 6.840 !2
!ASSI {127} (( resid 138 and name HG12)) (( resid 114 and name HB2 )) 3.23 1.53 7.64 peak 375 weight 1.00000E+00 volume 2.91022E+06 ppm1 3.300 ppm2 0.704 !3
ASSI {0} (( resid 5 and name HN )) (( resid 4 and name HA )) 2.566 0.866 1.216 peak 5798 weight 1.00000E+00 volume 2.10817E+07 ppm1 4.384 ppm2 8.283 !1
ASSI {1} ( resid 6 and name HG2#) (( resid 87 and name HA )) 3.431 1.631 1.631 peak 1109 weight 1.00000E+00 volume 5.15038E+06 ppm1 1.043 ppm2 4.612
ASSI {2} (( resid 7 and name HB2 )) (( resid 6 and name HA )) 3.014 1.314 1.864 peak 4954 weight 1.00000E+00 volume 5.05701E+06 ppm1 1.586 ppm2 4.781 !1
ASSI {3} (( resid 7 and name HB1 )) (( resid 7 and name HA )) 2.681 0.8815 0.8815 peak 125 weight 1.00000E+00 volume 1.41104E+07 ppm1 1.679 ppm2 5.046
ASSI {4} (( resid 7 and name HN )) (( resid 7 and name HB1 )) 3.023 1.223 1.223 peak 129 weight 1.00000E+00 volume 4.93017E+06 ppm1 1.674 ppm2 8.584
ASSI {5} (( resid 7 and name HA )) ( resid 7 and name HD# ) 2.825 1.125 1.565 peak 4025 weight 1.00000E+00 volume 8.87113E+06 ppm1 5.073 ppm2 1.480 !1
ASSI {6} (( resid 7 and name HN )) (( resid 7 and name HA )) 2.834 1.034 1.034 peak 4027 weight 1.00000E+00 volume 8.61391E+06 ppm1 5.061 ppm2 8.579
ASSI {7} (( resid 7 and name HB1 )) (( resid 9 and name HA )) 3.111 1.411 4.181 peak 4956 weight 1.00000E+00 volume 3.85653E+06 ppm1 1.671 ppm2 4.462 !2
ASSI {8} (( resid 7 and name HB2 )) (( resid 9 and name HA )) 2.902 1.202 5.052 peak 4957 weight 1.00000E+00 volume 6.99206E+06 ppm1 1.587 ppm2 4.463 !2
ASSI {9} (( resid 8 and name HA )) ( resid 8 and name HD1#) 4.102 2.302 2.302 peak 448 weight 1.00000E+00 volume 1.25444E+06 ppm1 -0.643 ppm2 4.577
ASSI {10} ( resid 85 and name HB# ) (( resid 8 and name HA )) 3.498 1.798 3.819 peak 5076 weight 1.00000E+00 volume 4.38924E+06 ppm1 0.145 ppm2 4.593 !1
ASSI {11} (( resid 9 and name HB )) (( resid 9 and name HN )) 3.334 1.534 1.534 peak 6364 weight 1.00000E+00 volume 2.16549E+06 ppm1 3.604 ppm2 8.058
ASSI {12} (( resid 38 and name HA )) ( resid 11 and name HD# ) 3.08 1.38 3.57 peak 2868 weight 1.00000E+00 volume 8.40303E+06 ppm1 5.303 ppm2 6.622 !2
ASSI {13} ( resid 80 and name HD1#) (( resid 12 and name HA )) 3.049 1.349 3.749 peak 4849 weight 1.00000E+00 volume 1.37117E+07 ppm1 4.887 ppm2 0.877 !1
ASSI {14} (( resid 17 and name HG2 )) (( resid 14 and name HA )) 3.003 1.303 1.973 peak 2220 weight 1.00000E+00 volume 5.21943E+06 ppm1 2.241 ppm2 3.907 !1
ASSI {15} (( resid 70 and name HA )) ( resid 14 and name HD# ) 2.526 0.826 4.486 peak 6204 weight 1.00000E+00 volume 2.44170E+07 ppm1 1.689 ppm2 1.212 !1
ASSI {16} ( resid 14 and name HD# ) (( resid 68 and name HA )) 2.841 1.141 4.001 peak 6212 weight 1.00000E+00 volume 8.43013E+06 ppm1 1.683 ppm2 3.662 !2
ASSI {17} ( resid 14 and name HD# ) (( resid 69 and name HA )) 3.309 1.509 1.509 peak 6220 weight 1.00000E+00 volume 2.30656E+06 ppm1 1.692 ppm2 5.427
ASSI {18} (( resid 14 and name HG1 )) (( resid 15 and name HA )) 3.183 1.483 2.212 peak 6313 weight 1.00000E+00 volume 3.18813E+06 ppm1 3.168 ppm2 1.417 !1
ASSI {19} (( resid 68 and name HB2 )) (( resid 15 and name HA )) 2.835 1.135 1.565 peak 2105 weight 1.00000E+00 volume 8.57483E+06 ppm1 2.129 ppm2 3.194 !1
ASSI {20} (( resid 68 and name HA )) (( resid 15 and name HA )) 2.949 1.149 1.149 peak 5768 weight 1.00000E+00 volume 6.10359E+06 ppm1 3.642 ppm2 3.190
ASSI {21} (( resid 68 and name HB1 )) (( resid 15 and name HA )) 2.964 1.164 1.164 peak 7562 weight 1.00000E+00 volume 5.82634E+06 ppm1 2.066 ppm2 3.195
ASSI {22} (( resid 67 and name HA )) ( resid 16 and name HD# ) 3.342 1.642 4.182 peak 5950 weight 1.00000E+00 volume 4.25210E+06 ppm1 5.131 ppm2 6.664 !3
ASSI {23} (( resid 16 and name HA )) (( resid 66 and name HG1 )) 3.147 1.447 5.057 peak 7341 weight 1.00000E+00 volume 3.51036E+06 ppm1 1.837 ppm2 2.593 !1
ASSI {24} (( resid 17 and name HA )) (( resid 18 and name HB )) 3.415 1.715 2.515 peak 106 weight 1.00000E+00 volume 1.78281E+06 ppm1 4.593 ppm2 2.903 !1
ASSI {25} (( resid 17 and name HA )) (( resid 17 and name HN )) 3.238 1.438 1.438 peak 113 weight 1.00000E+00 volume 2.76013E+06 ppm1 4.579 ppm2 6.177
ASSI {26} (( resid 17 and name HA )) (( resid 17 and name HB1 )) 2.817 1.018 1.018 peak 6426 weight 1.00000E+00 volume 9.06704E+06 ppm1 1.849 ppm2 4.604
ASSI {27} (( resid 19 and name HA )) (( resid 18 and name HA )) 3.083 1.284 1.284 peak 571 weight 1.00000E+00 volume 4.15980E+06 ppm1 3.637 ppm2 3.381
ASSI {28} (( resid 19 and name HA )) (( resid 20 and name HB1 )) 3.096 1.396 2.356 peak 2285 weight 1.00000E+00 volume 4.02470E+06 ppm1 2.229 ppm2 3.661 !1
ASSI {29} (( resid 19 and name HA )) (( resid 19 and name HD2 )) 2.872 1.172 2.851 peak 5462 weight 1.00000E+00 volume 7.67473E+06 ppm1 2.933 ppm2 3.608 !2
ASSI {30} (( resid 20 and name HA )) (( resid 19 and name HN )) 2.934 1.234 1.785 peak 8330 weight 1.00000E+00 volume 6.35724E+06 ppm1 4.915 ppm2 8.691 !1
ASSI {31} (( resid 24 and name HA )) (( resid 23 and name HA )) 3.312 1.513 1.513 peak 7371 weight 1.00000E+00 volume 2.28643E+06 ppm1 4.654 ppm2 5.331
ASSI {32} (( resid 23 and name HB1 )) (( resid 24 and name HA )) 2.812 1.112 2.632 peak 8046 weight 1.00000E+00 volume 9.21599E+06 ppm1 5.345 ppm2 2.814 !2
ASSI {33} (( resid 24 and name HB1 )) (( resid 8 and name HN )) 3.226 1.425 1.425 peak 1547 weight 1.00000E+00 volume 2.85136E+06 ppm1 2.609 ppm2 8.320
ASSI {34} (( resid 24 and name HB1 )) (( resid 5 and name HN )) 3.251 1.551 5.291 peak 2554 weight 1.00000E+00 volume 2.66982E+06 ppm1 2.618 ppm2 8.228 !2
ASSI {35} (( resid 7 and name HA )) (( resid 24 and name HB1 )) 2.894 1.095 1.095 peak 4021 weight 1.00000E+00 volume 7.16191E+06 ppm1 5.071 ppm2 2.587
ASSI {36} (( resid 7 and name HA )) (( resid 24 and name HA )) 2.827 1.027 1.027 peak 8044 weight 1.00000E+00 volume 8.80537E+06 ppm1 5.345 ppm2 5.078
ASSI {37} (( resid 24 and name HB2 )) (( resid 24 and name HA )) 2.769 0.9695 0.9695 peak 8045 weight 1.00000E+00 volume 1.05583E+07 ppm1 5.342 ppm2 3.355
ASSI {38} (( resid 24 and name HB1 )) (( resid 24 and name HA )) 2.691 0.891 0.891 peak 8047 weight 1.00000E+00 volume 1.36518E+07 ppm1 5.343 ppm2 2.590
ASSI {39} (( resid 7 and name HG2 )) (( resid 24 and name HA )) 2.92 1.22 2.489 peak 8048 weight 1.00000E+00 volume 6.64133E+06 ppm1 5.335 ppm2 1.212 !1
ASSI {40} (( resid 24 and name HA )) (( resid 47 and name HH2 )) 2.982 1.183 1.183 peak 8050 weight 1.00000E+00 volume 5.52799E+06 ppm1 5.340 ppm2 6.694
ASSI {41} ( resid 85 and name HB# ) (( resid 24 and name HA )) 3.793 1.993 1.993 peak 8215 weight 1.00000E+00 volume 2.30937E+06 ppm1 0.142 ppm2 5.319
ASSI {42} ( resid 85 and name HB# ) (( resid 25 and name HA )) 3.113 1.413 2.473 peak 4172 weight 1.00000E+00 volume 1.15203E+07 ppm1 4.899 ppm2 0.118 !1
ASSI {43} (( resid 84 and name HA )) ( resid 26 and name HB# ) 2.792 1.092 2.232 peak 8540 weight 1.00000E+00 volume 9.82764E+06 ppm1 4.924 ppm2 2.889 !1
ASSI {44} ( resid 28 and name HB# ) (( resid 27 and name HA )) 3.184 1.384 1.384 peak 6138 weight 1.00000E+00 volume 9.54352E+06 ppm1 5.027 ppm2 1.348
ASSI {45} (( resid 84 and name HA )) ( resid 27 and name HB# ) 2.502 0.802 4.662 peak 8539 weight 1.00000E+00 volume 2.66649E+07 ppm1 4.936 ppm2 3.481 !2
ASSI {46} (( resid 28 and name HA )) (( resid 54 and name HB2 )) 3.337 1.637 3.527 peak 4275 weight 1.00000E+00 volume 2.15098E+06 ppm1 3.636 ppm2 2.589 !1
ASSI {47} ( resid 28 and name HB# ) (( resid 29 and name HA )) 3.72 1.92 1.92 peak 5528 weight 1.00000E+00 volume 2.68994E+06 ppm1 1.366 ppm2 4.808
ASSI {48} (( resid 53 and name HA )) (( resid 29 and name HA )) 3.079 1.379 1.858 peak 2454 weight 1.00000E+00 volume 4.21743E+06 ppm1 3.898 ppm2 4.795 !1
ASSI {49} (( resid 53 and name HB1 )) (( resid 29 and name HA )) 3.109 1.409 2.279 peak 3472 weight 1.00000E+00 volume 3.87810E+06 ppm1 1.605 ppm2 4.798 !2
ASSI {50} (( resid 31 and name HB1 )) (( resid 31 and name HA )) 2.833 1.033 1.033 peak 4740 weight 1.00000E+00 volume 8.63967E+06 ppm1 3.657 ppm2 4.868
ASSI {51} (( resid 34 and name HB2 )) (( resid 36 and name HA )) 3.064 1.364 3.554 peak 8184 weight 1.00000E+00 volume 4.38932E+06 ppm1 1.875 ppm2 4.769 !1
ASSI {52} (( resid 36 and name HA )) (( resid 78 and name HA )) 2.971 1.271 3.491 peak 2682 weight 1.00000E+00 volume 5.72057E+06 ppm1 4.482 ppm2 4.785 !2
ASSI {53} (( resid 37 and name HA )) ( resid 80 and name HD1#) 3.402 1.602 1.602 peak 8279 weight 1.00000E+00 volume 5.51224E+06 ppm1 5.249 ppm2 0.880
ASSI {54} (( resid 38 and name HB2 )) (( resid 69 and name HA )) 3.077 1.377 2.637 peak 4314 weight 1.00000E+00 volume 4.23615E+06 ppm1 5.408 ppm2 2.775 !2
ASSI {55} (( resid 39 and name HA )) (( resid 66 and name HG2 )) 2.603 0.903 5.683 peak 1071 weight 1.00000E+00 volume 1.84613E+07 ppm1 2.227 ppm2 4.928 !1
ASSI {56} (( resid 40 and name HG11)) (( resid 39 and name HA )) 2.877 1.077 1.077 peak 5733 weight 1.00000E+00 volume 7.55095E+06 ppm1 4.952 ppm2 1.411
ASSI {57} (( resid 39 and name HB2 )) (( resid 67 and name HA )) 2.838 1.138 3.628 peak 6397 weight 1.00000E+00 volume 8.52348E+06 ppm1 4.312 ppm2 5.176 !2
ASSI {58} (( resid 41 and name HA )) ( resid 66 and name HB# ) 3.112 1.412 2.112 peak 2190 weight 1.00000E+00 volume 3.84802E+06 ppm1 1.954 ppm2 5.011 !1
ASSI {59} (( resid 41 and name HD2 )) (( resid 41 and name HA )) 3.001 1.301 1.721 peak 5106 weight 1.00000E+00 volume 5.24148E+06 ppm1 1.509 ppm2 5.013 !1
ASSI {60} ( resid 67 and name HE# ) (( resid 41 and name HA )) 3.346 1.646 2.346 peak 5925 weight 1.00000E+00 volume 4.20888E+06 ppm1 5.019 ppm2 6.841 !1
ASSI {61} (( resid 64 and name HA )) ( resid 42 and name HG2#) 2.955 1.255 1.895 peak 6107 weight 1.00000E+00 volume 1.79612E+07 ppm1 4.014 ppm2 1.145 !1
ASSI {62} (( resid 64 and name HA )) (( resid 42 and name HA )) 3.121 1.421 2.551 peak 6111 weight 1.00000E+00 volume 3.75473E+06 ppm1 4.011 ppm2 4.286 !2
ASSI {63} (( resid 64 and name HG2 )) (( resid 43 and name HA )) 2.744 1.044 1.504 peak 3096 weight 1.00000E+00 volume 1.14668E+07 ppm1 2.341 ppm2 4.704 !1
ASSI {64} ( resid 86 and name HG2#) (( resid 48 and name HA )) 3.628 1.828 1.828 peak 2070 weight 1.00000E+00 volume 3.27982E+06 ppm1 0.611 ppm2 5.219
ASSI {65} ( resid 61 and name HD1#) (( resid 48 and name HA )) 3.141 1.341 1.341 peak 6097 weight 1.00000E+00 volume 1.06912E+07 ppm1 0.668 ppm2 5.218
ASSI {66} (( resid 49 and name HN )) ( resid 48 and name HB# ) 3.622 1.822 1.822 peak 8175 weight 1.00000E+00 volume 3.32350E+06 ppm1 1.098 ppm2 8.998
ASSI {67} (( resid 84 and name HA )) (( resid 48 and name HA )) 3.004 1.304 4.624 peak 8538 weight 1.00000E+00 volume 5.19260E+06 ppm1 4.930 ppm2 5.271 !2
ASSI {68} (( resid 83 and name HB2 )) (( resid 49 and name HA )) 3.073 1.373 1.783 peak 2962 weight 1.00000E+00 volume 4.28001E+06 ppm1 5.372 ppm2 3.715 !1
ASSI {69} (( resid 49 and name HN )) ( resid 49 and name HG1#) 3.313 1.513 1.513 peak 4574 weight 1.00000E+00 volume 6.85202E+06 ppm1 0.800 ppm2 9.001
ASSI {70} (( resid 49 and name HA )) (( resid 83 and name HA )) 2.979 1.179 1.179 peak 6809 weight 1.00000E+00 volume 5.59271E+06 ppm1 6.448 ppm2 5.351
ASSI {71} (( resid 83 and name HA )) (( resid 49 and name HB )) 3.258 1.558 2.388 peak 6814 weight 1.00000E+00 volume 2.62486E+06 ppm1 6.436 ppm2 2.300 !1
ASSI {72} (( resid 50 and name HB1 )) (( resid 55 and name HA )) 3.05 1.25 1.25 peak 566 weight 1.00000E+00 volume 4.56382E+06 ppm1 2.984 ppm2 3.153
ASSI {73} ( resid 50 and name HD# ) (( resid 83 and name HA )) 3.229 1.429 1.429 peak 8585 weight 1.00000E+00 volume 5.64531E+06 ppm1 6.446 ppm2 6.723
ASSI {74} (( resid 51 and name HA )) ( resid 56 and name HB# ) 3.246 1.546 4.106 peak 1523 weight 1.00000E+00 volume 8.11460E+06 ppm1 1.261 ppm2 4.722 !2
ASSI {75} (( resid 51 and name HB2 )) (( resid 55 and name HN )) 3.207 1.507 5.687 peak 1601 weight 1.00000E+00 volume 2.99214E+06 ppm1 2.597 ppm2 7.351 !1
ASSI {76} (( resid 51 and name HB2 )) (( resid 58 and name HA )) 3.066 1.366 2.405 peak 3764 weight 1.00000E+00 volume 4.37339E+06 ppm1 4.268 ppm2 2.627 !2
ASSI {77} (( resid 53 and name HB1 )) (( resid 52 and name HA )) 2.886 1.186 2.826 peak 3471 weight 1.00000E+00 volume 7.35888E+06 ppm1 1.604 ppm2 4.643 !1
ASSI {78} (( resid 52 and name HG1 )) (( resid 52 and name HA )) 2.985 1.185 1.185 peak 3760 weight 1.00000E+00 volume 5.48752E+06 ppm1 4.659 ppm2 1.465
ASSI {79} (( resid 52 and name HB1 )) (( resid 53 and name HA )) 3.254 1.554 2.634 peak 8079 weight 1.00000E+00 volume 2.64903E+06 ppm1 1.819 ppm2 3.885 !1
ASSI {80} (( resid 52 and name HG2 )) (( resid 56 and name HA )) 2.762 1.062 4.302 peak 8090 weight 1.00000E+00 volume 1.08181E+07 ppm1 4.914 ppm2 1.442 !3
ASSI {81} (( resid 53 and name HA )) (( resid 56 and name HA )) 2.952 1.252 4.902 peak 4468 weight 1.00000E+00 volume 6.03397E+06 ppm1 4.922 ppm2 3.871 !3
ASSI {82} (( resid 55 and name HB2 )) (( resid 55 and name HA )) 2.862 1.062 1.062 peak 7237 weight 1.00000E+00 volume 7.89256E+06 ppm1 2.972 ppm2 1.750
ASSI {83} (( resid 55 and name HB1 )) (( resid 83 and name HA )) 3.055 1.355 4.155 peak 7350 weight 1.00000E+00 volume 4.49771E+06 ppm1 2.968 ppm2 6.471 !2
ASSI {84} (( resid 83 and name HA )) ( resid 55 and name HD# ) 3.184 1.384 1.384 peak 8586 weight 1.00000E+00 volume 6.34653E+06 ppm1 6.445 ppm2 6.795
ASSI {85} (( resid 57 and name HA1 )) (( resid 57 and name HN )) 2.864 1.064 1.064 peak 4535 weight 1.00000E+00 volume 7.85324E+06 ppm1 3.671 ppm2 8.401
ASSI {86} (( resid 57 and name HA2 )) (( resid 57 and name HN )) 2.695 0.895 0.895 peak 4536 weight 1.00000E+00 volume 1.34615E+07 ppm1 4.273 ppm2 8.407
ASSI {87} (( resid 60 and name HA )) (( resid 61 and name HN )) 2.85 1.05 1.05 peak 4833 weight 1.00000E+00 volume 8.19622E+06 ppm1 4.688 ppm2 8.238
ASSI {88} ( resid 61 and name HD1#) (( resid 60 and name HA )) 3.396 1.596 1.596 peak 6095 weight 1.00000E+00 volume 5.59637E+06 ppm1 0.669 ppm2 4.647
ASSI {89} (( resid 60 and name HB1 )) (( resid 73 and name HA )) 2.659 0.959 4.679 peak 6518 weight 1.00000E+00 volume 1.51957E+07 ppm1 5.320 ppm2 3.278 !2
ASSI {90} (( resid 62 and name HA )) (( resid 61 and name HB )) 3.159 1.459 2.369 peak 7916 weight 1.00000E+00 volume 3.39050E+06 ppm1 2.059 ppm2 5.057 !1
ASSI {91} (( resid 66 and name HA )) (( resid 68 and name HB2 )) 3.03 1.33 5.15 peak 2113 weight 1.00000E+00 volume 4.83234E+06 ppm1 2.128 ppm2 4.821 !2
ASSI {92} ( resid 66 and name HB# ) (( resid 67 and name HA )) 3.331 1.531 1.531 peak 2191 weight 1.00000E+00 volume 2.18469E+06 ppm1 1.960 ppm2 5.165
ASSI {93} (( resid 66 and name HA )) ( resid 72 and name HD# ) 3.043 1.343 4.633 peak 7232 weight 1.00000E+00 volume 4.65092E+06 ppm1 3.408 ppm2 4.769 !3
ASSI {94} (( resid 67 and name HA )) ( resid 72 and name HD# ) 2.987 1.187 1.187 peak 555 weight 1.00000E+00 volume 5.45803E+06 ppm1 3.422 ppm2 5.173
ASSI {95} (( resid 68 and name HD2 )) (( resid 67 and name HA )) 2.707 0.9065 0.9065 peak 5934 weight 1.00000E+00 volume 1.29632E+07 ppm1 5.139 ppm2 3.846
ASSI {96} (( resid 68 and name HD1 )) (( resid 67 and name HA )) 2.501 0.701 0.701 peak 5938 weight 1.00000E+00 volume 2.67951E+07 ppm1 5.146 ppm2 3.944
ASSI {97} (( resid 68 and name HA )) (( resid 67 and name HA )) 3.103 1.403 1.713 peak 8386 weight 1.00000E+00 volume 3.94397E+06 ppm1 5.156 ppm2 3.619 !1
ASSI {98} (( resid 68 and name HD1 )) (( resid 69 and name HN )) 3.163 1.363 1.363 peak 1495 weight 1.00000E+00 volume 3.36113E+06 ppm1 3.925 ppm2 6.904
ASSI {99} (( resid 68 and name HA )) (( resid 69 and name HA )) 3.253 1.453 1.453 peak 4312 weight 1.00000E+00 volume 2.65570E+06 ppm1 5.393 ppm2 3.616
ASSI {100} (( resid 69 and name HB1 )) (( resid 69 and name HA )) 2.654 0.854 0.854 peak 4317 weight 1.00000E+00 volume 1.54901E+07 ppm1 5.418 ppm2 2.169
ASSI {101} (( resid 69 and name HB1 )) (( resid 70 and name HN )) 3.111 1.311 1.311 peak 7469 weight 1.00000E+00 volume 3.85775E+06 ppm1 2.196 ppm2 8.629
ASSI {102} (( resid 70 and name HA )) ( resid 74 and name HE# ) 2.838 1.138 4.858 peak 218 weight 1.00000E+00 volume 2.55373E+07 ppm1 2.409 ppm2 1.211 !3
ASSI {103} (( resid 70 and name HB1 )) (( resid 78 and name HA )) 3.207 1.507 3.086 peak 1878 weight 1.00000E+00 volume 2.99450E+06 ppm1 2.211 ppm2 4.457 !3
ASSI {104} (( resid 70 and name HB1 )) (( resid 74 and name HN )) 3.231 1.531 4.551 peak 1886 weight 1.00000E+00 volume 2.81013E+06 ppm1 2.201 ppm2 7.612 !2
ASSI {105} (( resid 71 and name HG1 )) (( resid 74 and name HA )) 3.104 1.404 4.244 peak 93 weight 1.00000E+00 volume 3.93651E+06 ppm1 2.065 ppm2 3.983 !2
ASSI {106} ( resid 74 and name HE# ) (( resid 72 and name HA )) 3.878 2.078 2.078 peak 223 weight 1.00000E+00 volume 1.94053E+06 ppm1 2.410 ppm2 4.354
ASSI {107} (( resid 73 and name HN )) ( resid 72 and name HD# ) 2.993 1.293 2.863 peak 562 weight 1.00000E+00 volume 5.36728E+06 ppm1 3.421 ppm2 7.277 !2
ASSI {108} (( resid 73 and name HA )) (( resid 73 and name HD1 )) 3.176 1.377 1.377 peak 6501 weight 1.00000E+00 volume 3.24194E+06 ppm1 5.327 ppm2 6.023
ASSI {109} (( resid 73 and name HN )) (( resid 73 and name HB1 )) 3.16 1.36 1.36 peak 6805 weight 1.00000E+00 volume 3.38353E+06 ppm1 3.459 ppm2 7.228
ASSI {110} (( resid 74 and name HB1 )) (( resid 74 and name HA )) 2.886 1.087 1.087 peak 7840 weight 1.00000E+00 volume 7.33623E+06 ppm1 2.353 ppm2 4.001
ASSI {111} (( resid 76 and name HG )) (( resid 77 and name HA )) 2.931 1.231 3.741 peak 1443 weight 1.00000E+00 volume 6.43679E+06 ppm1 3.645 ppm2 1.616 !2
ASSI {112} (( resid 76 and name HB1 )) (( resid 77 and name HN )) 3.442 1.642 1.642 peak 1871 weight 1.00000E+00 volume 1.67122E+06 ppm1 1.287 ppm2 7.479
ASSI {113} (( resid 76 and name HB1 )) (( resid 78 and name HN )) 3.244 1.544 2.484 peak 1872 weight 1.00000E+00 volume 2.71847E+06 ppm1 1.290 ppm2 7.729 !1
ASSI {114} (( resid 76 and name HA )) ( resid 76 and name HD1#) 3.365 1.565 1.565 peak 3401 weight 1.00000E+00 volume 6.02848E+06 ppm1 4.322 ppm2 0.564
ASSI {115} (( resid 78 and name HB1 )) (( resid 77 and name HA )) 2.818 1.118 3.168 peak 1439 weight 1.00000E+00 volume 9.05577E+06 ppm1 3.647 ppm2 2.473 !2
ASSI {116} (( resid 78 and name HB2 )) (( resid 79 and name HA )) 3.201 1.401 1.401 peak 1839 weight 1.00000E+00 volume 3.03694E+06 ppm1 3.167 ppm2 4.654
ASSI {117} ( resid 79 and name HG# ) (( resid 78 and name HA )) 2.943 1.243 3.683 peak 7585 weight 1.00000E+00 volume 6.19520E+06 ppm1 1.671 ppm2 4.496 !2
ASSI {118} (( resid 79 and name HA )) (( resid 80 and name HN )) 2.963 1.163 1.163 peak 6064 weight 1.00000E+00 volume 5.83644E+06 ppm1 4.693 ppm2 7.498
ASSI {119} (( resid 81 and name HA )) (( resid 80 and name HB1 )) 2.627 0.927 2.618 peak 2973 weight 1.00000E+00 volume 1.69557E+07 ppm1 3.830 ppm2 1.547 !1
ASSI {120} (( resid 81 and name HB1 )) (( resid 80 and name HA )) 3.42 1.72 2.37 peak 8553 weight 1.00000E+00 volume 1.75699E+06 ppm1 3.353 ppm2 5.001 !1
ASSI {121} (( resid 83 and name HB1 )) (( resid 84 and name HN )) 3.381 1.581 1.581 peak 3120 weight 1.00000E+00 volume 1.93681E+06 ppm1 3.644 ppm2 10.102
ASSI {122} (( resid 83 and name HB2 )) (( resid 83 and name HA )) 2.851 1.051 1.051 peak 6810 weight 1.00000E+00 volume 8.17124E+06 ppm1 6.444 ppm2 3.728
ASSI {123} (( resid 83 and name HA )) (( resid 84 and name HN )) 3.12 1.32 1.32 peak 6820 weight 1.00000E+00 volume 3.76897E+06 ppm1 6.446 ppm2 10.102
ASSI {124} (( resid 85 and name HA )) (( resid 84 and name HB2 )) 3.495 1.795 2.566 peak 6534 weight 1.00000E+00 volume 1.47446E+06 ppm1 3.106 ppm2 1.585 !1
ASSI {125} (( resid 85 and name HA )) ( resid 86 and name HG2#) 3.546 1.746 1.746 peak 6532 weight 1.00000E+00 volume 3.93350E+06 ppm1 3.114 ppm2 0.633
ASSI {126} (( resid 87 and name HA )) ( resid 87 and name HB# ) 2.475 0.675 0.675 peak 4175 weight 1.00000E+00 volume 2.95116E+07 ppm1 3.058 ppm2 4.671
ASSI {127} (( resid 89 and name HB2 )) (( resid 90 and name HA )) 3.027 1.327 1.858 peak 1911 weight 1.00000E+00 volume 4.85832E+06 ppm1 2.267 ppm2 4.354 !1
ASSI {128} ( resid 89 and name HD# ) (( resid 89 and name HA )) 2.852 1.052 1.052 peak 4247 weight 1.00000E+00 volume 8.15721E+06 ppm1 4.531 ppm2 3.649
ASSI {129} (( resid 91 and name HA1 )) (( resid 90 and name HA )) 2.742 1.042 1.742 peak 993 weight 1.00000E+00 volume 1.15439E+07 ppm1 3.886 ppm2 4.362 !1
ASSI {130} (( resid 91 and name HA2 )) (( resid 90 and name HA )) 2.814 1.114 1.864 peak 7328 weight 1.00000E+00 volume 9.16645E+06 ppm1 4.169 ppm2 4.353 !1
ASSI {131} (( resid 95 and name HB1 )) (( resid 94 and name HA )) 2.777 1.077 2.637 peak 51 weight 1.00000E+00 volume 1.02863E+07 ppm1 4.503 ppm2 2.110 !2
ASSI {132} (( resid 94 and name HB1 )) (( resid 96 and name HA )) 2.924 1.224 3.694 peak 4885 weight 1.00000E+00 volume 6.55798E+06 ppm1 2.778 ppm2 4.830 !1
ASSI {133} (( resid 95 and name HB2 )) (( resid 95 and name HN )) 3.204 1.404 1.404 peak 814 weight 1.00000E+00 volume 3.01523E+06 ppm1 1.552 ppm2 8.965
ASSI {134} (( resid 95 and name HB2 )) (( resid 96 and name HN )) 3.187 1.387 1.387 peak 815 weight 1.00000E+00 volume 3.14926E+06 ppm1 1.554 ppm2 9.034
ASSI {135} (( resid 95 and name HB2 )) (( resid 96 and name HA )) 3.04 1.34 2.7 peak 7286 weight 1.00000E+00 volume 4.70010E+06 ppm1 1.556 ppm2 4.830 !1
ASSI {136} (( resid 96 and name HA )) ( resid 96 and name HG2#) 3.152 1.353 1.353 peak 3914 weight 1.00000E+00 volume 1.03495E+07 ppm1 -0.439 ppm2 4.826
ASSI {137} (( resid 96 and name HG11)) (( resid 97 and name HA )) 3.067 1.367 1.797 peak 3996 weight 1.00000E+00 volume 4.35118E+06 ppm1 5.150 ppm2 0.905 !1
ASSI {138} ( resid 96 and name HG2#) (( resid 97 and name HA )) 3.444 1.643 1.643 peak 3998 weight 1.00000E+00 volume 4.99515E+06 ppm1 5.148 ppm2 -0.443
ASSI {139} (( resid 96 and name HA )) ( resid 96 and name HD1#) 3.138 1.337 1.337 peak 6706 weight 1.00000E+00 volume 1.07885E+07 ppm1 -0.559 ppm2 4.835
ASSI {140} (( resid 97 and name HB2 )) (( resid 97 and name HA )) 3.04 1.24 1.24 peak 421 weight 1.00000E+00 volume 4.68943E+06 ppm1 2.015 ppm2 5.153
ASSI {141} (( resid 97 and name HB1 )) (( resid 97 and name HA )) 2.953 1.153 1.153 peak 422 weight 1.00000E+00 volume 6.02025E+06 ppm1 1.493 ppm2 5.151
ASSI {142} (( resid 98 and name HG12)) (( resid 97 and name HA )) 3.22 1.42 1.42 peak 1970 weight 1.00000E+00 volume 2.88942E+06 ppm1 0.724 ppm2 5.146
ASSI {143} (( resid 99 and name HA )) (( resid 97 and name HA )) 3.009 1.309 3.849 peak 2912 weight 1.00000E+00 volume 5.11943E+06 ppm1 5.504 ppm2 5.157 !1
ASSI {144} ( resid 98 and name HG2#) (( resid 97 and name HA )) 3.361 1.561 1.561 peak 3997 weight 1.00000E+00 volume 6.08184E+06 ppm1 5.148 ppm2 0.400
ASSI {145} ( resid 97 and name HG# ) (( resid 97 and name HA )) 2.778 0.978 0.978 peak 7982 weight 1.00000E+00 volume 1.02807E+07 ppm1 5.152 ppm2 2.168
ASSI {146} (( resid 100 and name HB1 )) (( resid 107 and name HA )) 2.964 1.264 2.524 peak 2722 weight 1.00000E+00 volume 5.83512E+06 ppm1 3.864 ppm2 2.425 !2
ASSI {147} (( resid 99 and name HA )) (( resid 100 and name HN )) 2.765 0.965 0.965 peak 2924 weight 1.00000E+00 volume 1.07159E+07 ppm1 5.498 ppm2 8.934
ASSI {148} (( resid 100 and name HB1 )) (( resid 100 and name HN )) 3.035 1.235 1.235 peak 3577 weight 1.00000E+00 volume 4.76639E+06 ppm1 2.450 ppm2 8.937
ASSI {149} (( resid 100 and name HB2 )) (( resid 100 and name HN )) 3.141 1.341 1.341 peak 3578 weight 1.00000E+00 volume 3.56540E+06 ppm1 2.304 ppm2 8.935
ASSI {150} (( resid 100 and name HA )) (( resid 128 and name HN )) 3.016 1.216 1.216 peak 7041 weight 1.00000E+00 volume 5.02206E+06 ppm1 4.365 ppm2 7.928
ASSI {151} (( resid 101 and name HG1 )) (( resid 107 and name HA )) 3.006 1.306 3.997 peak 2729 weight 1.00000E+00 volume 5.15611E+06 ppm1 3.864 ppm2 1.203 !2
ASSI {152} (( resid 101 and name HG1 )) (( resid 101 and name HA )) 2.94 1.14 1.14 peak 6169 weight 1.00000E+00 volume 6.25942E+06 ppm1 4.506 ppm2 1.150
ASSI {153} (( resid 102 and name HA2 )) (( resid 102 and name HN )) 2.833 1.033 1.033 peak 2473 weight 1.00000E+00 volume 8.66000E+06 ppm1 3.836 ppm2 8.598
ASSI {154} (( resid 159 and name HA )) (( resid 102 and name HA2 )) 3.084 1.284 1.284 peak 6838 weight 1.00000E+00 volume 4.15508E+06 ppm1 5.278 ppm2 3.878
ASSI {155} (( resid 103 and name HA )) ( resid 99 and name HB# ) 2.897 1.197 3.898 peak 6665 weight 1.00000E+00 volume 7.09647E+06 ppm1 3.080 ppm2 3.359 !2
ASSI {156} (( resid 103 and name HA )) (( resid 159 and name HB2 )) 2.962 1.262 5.012 peak 6669 weight 1.00000E+00 volume 5.87450E+06 ppm1 3.083 ppm2 1.957 !3
ASSI {157} (( resid 103 and name HA )) ( resid 104 and name HD# ) 3.45 1.651 1.651 peak 6679 weight 1.00000E+00 volume 3.27519E+06 ppm1 3.076 ppm2 6.579
ASSI {158} (( resid 130 and name HA )) ( resid 104 and name HD# ) 3.776 2.076 2.486 peak 5759 weight 1.00000E+00 volume 1.59095E+06 ppm1 5.829 ppm2 6.636 !1
ASSI {159} (( resid 104 and name HA )) (( resid 104 and name HZ )) 3.19 1.49 2.97 peak 6304 weight 1.00000E+00 volume 3.12561E+06 ppm1 2.569 ppm2 6.918 !2
ASSI {160} (( resid 130 and name HA )) (( resid 104 and name HZ )) 2.974 1.274 4.484 peak 8341 weight 1.00000E+00 volume 5.66197E+06 ppm1 5.820 ppm2 6.906 !2
ASSI {161} (( resid 105 and name HA )) (( resid 104 and name HA )) 3.478 1.678 1.678 peak 8493 weight 1.00000E+00 volume 1.53723E+06 ppm1 2.570 ppm2 4.855
ASSI {162} (( resid 106 and name HA2 )) (( resid 105 and name HA )) 3.048 1.348 1.878 peak 5447 weight 1.00000E+00 volume 4.58416E+06 ppm1 3.854 ppm2 4.871 !1
ASSI {163} (( resid 108 and name HA )) (( resid 107 and name HB1 )) 2.736 1.036 2.165 peak 256 weight 1.00000E+00 volume 1.17953E+07 ppm1 4.950 ppm2 1.826 !1
OR {163} (( resid 107 and name HG2 )) (( resid 108 and name HA ))
ASSI {164} (( resid 108 and name HA )) (( resid 109 and name HN )) 2.828 1.028 1.028 peak 264 weight 1.00000E+00 volume 8.77924E+06 ppm1 4.960 ppm2 8.239
ASSI {165} ( resid 108 and name HE# ) (( resid 97 and name HA )) 3.388 1.587 1.587 peak 4581 weight 1.00000E+00 volume 5.70839E+06 ppm1 1.795 ppm2 5.141
ASSI {166} ( resid 108 and name HE# ) (( resid 109 and name HN )) 3.576 1.776 1.776 peak 4591 weight 1.00000E+00 volume 3.68216E+06 ppm1 1.789 ppm2 8.229
ASSI {167} (( resid 108 and name HG2 )) (( resid 98 and name HA )) 3.265 1.565 3.125 peak 6008 weight 1.00000E+00 volume 2.57320E+06 ppm1 1.409 ppm2 4.760 !2
ASSI {168} (( resid 108 and name HG1 )) (( resid 97 and name HA )) 3.168 1.369 1.369 peak 6011 weight 1.00000E+00 volume 3.30897E+06 ppm1 1.459 ppm2 5.150
ASSI {169} (( resid 108 and name HG2 )) (( resid 97 and name HA )) 3.279 1.478 1.478 peak 6012 weight 1.00000E+00 volume 2.49003E+06 ppm1 1.412 ppm2 5.151
ASSI {170} (( resid 108 and name HG2 )) (( resid 109 and name HN )) 2.968 1.167 1.167 peak 6017 weight 1.00000E+00 volume 5.76993E+06 ppm1 1.407 ppm2 8.218
ASSI {171} (( resid 108 and name HG1 )) (( resid 109 and name HN )) 3.085 1.284 1.284 peak 6018 weight 1.00000E+00 volume 4.14837E+06 ppm1 1.461 ppm2 8.221
ASSI {172} (( resid 108 and name HA )) (( resid 109 and name HA )) 2.821 1.121 1.881 peak 8432 weight 1.00000E+00 volume 8.96387E+06 ppm1 4.956 ppm2 4.611 !1
ASSI {173} (( resid 110 and name HN )) (( resid 97 and name HA )) 2.721 1.021 2.761 peak 3999 weight 1.00000E+00 volume 1.23626E+07 ppm1 5.153 ppm2 8.792 !2
ASSI {174} ( resid 98 and name HD1#) (( resid 110 and name HN )) 3.539 1.839 2.589 peak 4309 weight 1.00000E+00 volume 4.00564E+06 ppm1 0.304 ppm2 8.825 !1
ASSI {175} (( resid 96 and name HG12)) (( resid 110 and name HN )) 3.366 1.666 4.806 peak 4779 weight 1.00000E+00 volume 2.00538E+06 ppm1 0.148 ppm2 8.829 !2
ASSI {176} (( resid 110 and name HA )) (( resid 97 and name HA )) 2.716 0.916 0.916 peak 6883 weight 1.00000E+00 volume 1.25567E+07 ppm1 5.456 ppm2 5.152
ASSI {177} ( resid 95 and name HG# ) (( resid 110 and name HA )) 3.044 1.244 1.244 peak 6891 weight 1.00000E+00 volume 4.64659E+06 ppm1 5.446 ppm2 1.245
ASSI {178} (( resid 110 and name HB1 )) (( resid 111 and name HN )) 2.953 1.153 1.153 peak 7295 weight 1.00000E+00 volume 6.01401E+06 ppm1 2.016 ppm2 8.856
ASSI {179} (( resid 110 and name HB2 )) (( resid 111 and name HN )) 2.928 1.128 1.128 peak 7296 weight 1.00000E+00 volume 6.47224E+06 ppm1 1.899 ppm2 8.866
ASSI {180} (( resid 110 and name HG1 )) (( resid 111 and name HN )) 3.013 1.313 1.812 peak 8370 weight 1.00000E+00 volume 5.06860E+06 ppm1 2.083 ppm2 8.863 !1
ASSI {181} (( resid 110 and name HG2 )) (( resid 111 and name HN )) 3.176 1.377 1.377 peak 8371 weight 1.00000E+00 volume 3.23814E+06 ppm1 2.009 ppm2 8.860
ASSI {182} (( resid 110 and name HA )) (( resid 111 and name HN )) 2.667 0.8675 0.8675 peak 8603 weight 1.00000E+00 volume 1.47690E+07 ppm1 5.449 ppm2 8.858
ASSI {183} (( resid 111 and name HB )) (( resid 111 and name HN )) 3.199 1.398 1.398 peak 5633 weight 1.00000E+00 volume 3.05785E+06 ppm1 4.407 ppm2 8.883
ASSI {184} ( resid 133 and name HD# ) (( resid 111 and name HN )) 3.486 1.786 4.356 peak 6462 weight 1.00000E+00 volume 4.52756E+06 ppm1 0.758 ppm2 8.876 !3
ASSI {185} (( resid 111 and name HA )) (( resid 111 and name HN )) 3.019 1.219 1.219 peak 7812 weight 1.00000E+00 volume 4.97996E+06 ppm1 5.239 ppm2 8.857
ASSI {186} ( resid 96 and name HG2#) (( resid 111 and name HN )) 3.282 1.482 1.482 peak 7975 weight 1.00000E+00 volume 7.41243E+06 ppm1 -0.437 ppm2 8.852
ASSI {187} (( resid 111 and name HN )) (( resid 97 and name HA )) 2.778 1.078 1.969 peak 7984 weight 1.00000E+00 volume 1.02465E+07 ppm1 5.153 ppm2 8.871 !1
ASSI {188} ( resid 96 and name HD1#) (( resid 111 and name HN )) 3.502 1.802 2.822 peak 8571 weight 1.00000E+00 volume 4.36190E+06 ppm1 -0.559 ppm2 8.862 !1
ASSI {189} ( resid 112 and name HG2#) (( resid 93 and name HA )) 3.594 1.794 1.794 peak 4939 weight 1.00000E+00 volume 3.53899E+06 ppm1 1.502 ppm2 4.455
ASSI {190} (( resid 114 and name HB1 )) (( resid 113 and name HA )) 3.079 1.379 2.228 peak 6494 weight 1.00000E+00 volume 4.21696E+06 ppm1 4.747 ppm2 2.517 !1
ASSI {191} ( resid 177 and name HG# ) (( resid 114 and name HA )) 3.484 1.784 3.983 peak 301 weight 1.00000E+00 volume 4.54417E+06 ppm1 0.578 ppm2 4.805 !1
ASSI {192} (( resid 114 and name HB2 )) (( resid 115 and name HA )) 3.377 1.577 1.577 peak 1020 weight 1.00000E+00 volume 1.95066E+06 ppm1 3.313 ppm2 4.966
ASSI {193} (( resid 114 and name HB2 )) (( resid 174 and name HA )) 3.021 1.321 2.01 peak 1022 weight 1.00000E+00 volume 4.95833E+06 ppm1 3.303 ppm2 5.278 !1
ASSI {194} (( resid 174 and name HD2 )) (( resid 114 and name HA )) 3.162 1.462 3.212 peak 2139 weight 1.00000E+00 volume 3.36569E+06 ppm1 2.372 ppm2 4.812 !2
ASSI {195} (( resid 174 and name HD1 )) (( resid 114 and name HA )) 3.244 1.544 2.834 peak 2140 weight 1.00000E+00 volume 2.72259E+06 ppm1 2.174 ppm2 4.808 !2
ASSI {196} (( resid 114 and name HB1 )) (( resid 174 and name HA )) 2.987 1.287 1.627 peak 3485 weight 1.00000E+00 volume 5.45714E+06 ppm1 5.260 ppm2 2.549 !1
ASSI {197} (( resid 174 and name HG2 )) (( resid 114 and name HA )) 3.081 1.381 3.071 peak 5658 weight 1.00000E+00 volume 4.18761E+06 ppm1 1.283 ppm2 4.812 !2
ASSI {198} (( resid 115 and name HB1 )) (( resid 118 and name HA )) 2.526 0.826 1.747 peak 6280 weight 1.00000E+00 volume 2.43546E+07 ppm1 3.973 ppm2 1.055 !1
ASSI {199} (( resid 115 and name HB1 )) (( resid 172 and name HA )) 3.283 1.483 1.483 peak 6870 weight 1.00000E+00 volume 2.46578E+06 ppm1 1.033 ppm2 4.556
ASSI {200} (( resid 174 and name HD2 )) (( resid 116 and name HA )) 3.288 1.588 4.548 peak 4048 weight 1.00000E+00 volume 2.43476E+06 ppm1 3.949 ppm2 2.401 !2
ASSI {201} (( resid 116 and name HA )) (( resid 172 and name HA )) 2.479 0.779 4.109 peak 8005 weight 1.00000E+00 volume 2.90536E+07 ppm1 3.942 ppm2 4.542 !3
ASSI {202} (( resid 117 and name HA )) (( resid 143 and name HA )) 2.712 1.012 1.412 peak 3348 weight 1.00000E+00 volume 1.27481E+07 ppm1 4.905 ppm2 4.145 !1
ASSI {203} (( resid 117 and name HB2 )) (( resid 125 and name HA )) 2.865 1.165 4.725 peak 5013 weight 1.00000E+00 volume 7.85004E+06 ppm1 4.382 ppm2 3.930 !2
ASSI {204} (( resid 117 and name HB1 )) (( resid 143 and name HA )) 3.311 1.611 2.051 peak 7383 weight 1.00000E+00 volume 2.29770E+06 ppm1 4.156 ppm2 3.516 !1
ASSI {205} ( resid 118 and name HD1#) (( resid 172 and name HA )) 3.237 1.438 1.438 peak 5182 weight 1.00000E+00 volume 8.28765E+06 ppm1 0.648 ppm2 4.556
ASSI {206} ( resid 126 and name HG# ) (( resid 119 and name HN )) 3.237 1.537 4.697 peak 7968 weight 1.00000E+00 volume 2.76511E+06 ppm1 2.228 ppm2 8.951 !2
ASSI {207} (( resid 119 and name HG2 )) (( resid 119 and name HA )) 2.976 1.176 1.176 peak 8082 weight 1.00000E+00 volume 5.62571E+06 ppm1 2.655 ppm2 4.267
ASSI {208} (( resid 120 and name HA )) (( resid 123 and name HA )) 3.118 1.318 1.318 peak 3067 weight 1.00000E+00 volume 3.79273E+06 ppm1 3.882 ppm2 4.834
ASSI {209} (( resid 120 and name HB1 )) (( resid 120 and name HN )) 2.828 1.028 1.028 peak 7895 weight 1.00000E+00 volume 8.78520E+06 ppm1 1.846 ppm2 7.674
ASSI {210} (( resid 122 and name HA )) (( resid 121 and name HB2 )) 3.246 1.546 2.366 peak 656 weight 1.00000E+00 volume 2.70419E+06 ppm1 0.892 ppm2 4.358 !1
ASSI {211} (( resid 121 and name HA )) ( resid 122 and name HD# ) 3.498 1.698 1.698 peak 5582 weight 1.00000E+00 volume 2.93059E+06 ppm1 3.863 ppm2 6.555
ASSI {212} (( resid 121 and name HA )) (( resid 124 and name HN )) 3.176 1.476 3.837 peak 5583 weight 1.00000E+00 volume 3.24034E+06 ppm1 3.860 ppm2 6.867 !1
ASSI {213} (( resid 121 and name HE21)) (( resid 121 and name HA )) 3.128 1.428 2.209 peak 5584 weight 1.00000E+00 volume 3.68305E+06 ppm1 3.862 ppm2 7.004 !1
ASSI {214} ( resid 125 and name HG# ) (( resid 124 and name HN )) 3.26 1.56 2.93 peak 1362 weight 1.00000E+00 volume 2.61031E+06 ppm1 1.714 ppm2 6.874 !2
ASSI {215} (( resid 126 and name HN )) ( resid 124 and name HE# ) 3.504 1.704 1.704 peak 6934 weight 1.00000E+00 volume 4.34632E+06 ppm1 2.031 ppm2 7.585
ASSI {216} (( resid 126 and name HA )) ( resid 125 and name HG# ) 3.006 1.207 1.207 peak 1360 weight 1.00000E+00 volume 5.15529E+06 ppm1 1.712 ppm2 4.888
ASSI {217} (( resid 126 and name HN )) (( resid 126 and name HB2 )) 3.294 1.494 1.494 peak 874 weight 1.00000E+00 volume 2.39503E+06 ppm1 2.091 ppm2 7.630
ASSI {218} (( resid 127 and name HG12)) (( resid 126 and name HA )) 2.787 1.087 1.857 peak 5680 weight 1.00000E+00 volume 1.00087E+07 ppm1 4.916 ppm2 1.269 !1
ASSI {219} (( resid 126 and name HA )) (( resid 128 and name HD2 )) 2.804 1.104 3.014 peak 8263 weight 1.00000E+00 volume 9.46127E+06 ppm1 4.924 ppm2 7.242 !2
ASSI {220} (( resid 168 and name HD2 )) (( resid 126 and name HA )) 2.669 0.969 4.929 peak 8269 weight 1.00000E+00 volume 1.46839E+07 ppm1 4.924 ppm2 3.668 !3
ASSI {221} (( resid 126 and name HA )) (( resid 126 and name HB1 )) 2.567 0.767 0.767 peak 8270 weight 1.00000E+00 volume 2.10266E+07 ppm1 4.924 ppm2 1.971
ASSI {222} (( resid 127 and name HA )) (( resid 129 and name HN )) 2.727 0.9265 0.9265 peak 1150 weight 1.00000E+00 volume 1.21546E+07 ppm1 4.419 ppm2 8.019
ASSI {223} ( resid 98 and name HD1#) (( resid 127 and name HN )) 3.735 2.035 3.235 peak 4308 weight 1.00000E+00 volume 2.60560E+06 ppm1 0.307 ppm2 8.133 !2
ASSI {224} ( resid 127 and name HD1#) (( resid 129 and name HN )) 3.548 1.748 1.748 peak 6995 weight 1.00000E+00 volume 3.91952E+06 ppm1 0.357 ppm2 8.020
ASSI {225} (( resid 127 and name HA )) (( resid 127 and name HN )) 3.026 1.226 1.226 peak 7358 weight 1.00000E+00 volume 4.88552E+06 ppm1 4.416 ppm2 8.141
ASSI {226} (( resid 168 and name HD1 )) (( resid 128 and name HA )) 3.058 1.358 3.458 peak 3726 weight 1.00000E+00 volume 4.45945E+06 ppm1 3.714 ppm2 4.753 !3
ASSI {227} (( resid 168 and name HD2 )) (( resid 128 and name HA )) 3.058 1.358 3.748 peak 3727 weight 1.00000E+00 volume 4.47117E+06 ppm1 3.656 ppm2 4.751 !2
ASSI {228} (( resid 128 and name HA )) (( resid 129 and name HN )) 3.235 1.435 1.435 peak 8247 weight 1.00000E+00 volume 2.78457E+06 ppm1 4.733 ppm2 8.012
ASSI {229} (( resid 130 and name HB2 )) (( resid 129 and name HA )) 3.112 1.412 2.572 peak 1813 weight 1.00000E+00 volume 3.85034E+06 ppm1 2.822 ppm2 4.656 !1
ASSI {230} (( resid 130 and name HB1 )) (( resid 130 and name HN )) 3.438 1.638 1.638 peak 1828 weight 1.00000E+00 volume 1.68930E+06 ppm1 3.053 ppm2 9.950
ASSI {231} ( resid 134 and name HG# ) (( resid 133 and name HA )) 3.162 1.462 2.911 peak 1337 weight 1.00000E+00 volume 3.36807E+06 ppm1 2.157 ppm2 4.144 !1
ASSI {232} (( resid 96 and name HA )) (( resid 133 and name HB2 )) 3.109 1.409 3.129 peak 2547 weight 1.00000E+00 volume 3.87779E+06 ppm1 1.715 ppm2 4.832 !3
ASSI {233} (( resid 96 and name HA )) ( resid 133 and name HD# ) 3.099 1.299 1.299 peak 6453 weight 1.00000E+00 volume 1.19593E+07 ppm1 0.759 ppm2 4.823
ASSI {234} ( resid 133 and name HD# ) (( resid 97 and name HA )) 3.423 1.723 2.773 peak 6455 weight 1.00000E+00 volume 5.24896E+06 ppm1 0.759 ppm2 5.162 !2
ASSI {235} (( resid 134 and name HB2 )) (( resid 96 and name HN )) 2.995 1.295 3.945 peak 5511 weight 1.00000E+00 volume 5.33372E+06 ppm1 1.894 ppm2 9.015 !1
ASSI {236} ( resid 136 and name HG1#) (( resid 134 and name HA )) 4.0 2.3 4.08 peak 7017 weight 1.00000E+00 volume 1.52465E+06 ppm1 4.629 ppm2 0.880 !1
ASSI {237} (( resid 94 and name HN )) (( resid 134 and name HA )) 3.107 1.407 4.757 peak 7019 weight 1.00000E+00 volume 3.90134E+06 ppm1 4.625 ppm2 8.379 !3
ASSI {238} (( resid 95 and name HN )) (( resid 134 and name HA )) 2.772 1.072 2.252 peak 7020 weight 1.00000E+00 volume 1.04545E+07 ppm1 4.630 ppm2 8.944 !1
ASSI {239} (( resid 137 and name HB1 )) (( resid 136 and name HA )) 3.386 1.686 2.027 peak 2419 weight 1.00000E+00 volume 1.90895E+06 ppm1 2.585 ppm2 4.694 !1
ASSI {240} (( resid 137 and name HA )) (( resid 176 and name HG11)) 3.342 1.542 1.542 peak 1261 weight 1.00000E+00 volume 2.12446E+06 ppm1 0.896 ppm2 5.347
ASSI {241} (( resid 137 and name HE3 )) (( resid 174 and name HA )) 2.89 1.19 3.81 peak 3476 weight 1.00000E+00 volume 7.25137E+06 ppm1 5.263 ppm2 7.314 !2
OR {241} (( resid 137 and name HZ3 )) (( resid 174 and name HA ))
ASSI {242} (( resid 137 and name HA )) ( resid 96 and name HD1#) 3.417 1.717 2.546 peak 6707 weight 1.00000E+00 volume 5.32262E+06 ppm1 -0.557 ppm2 5.298 !1
ASSI {243} (( resid 139 and name HA )) (( resid 138 and name HA )) 2.791 1.091 1.801 peak 257 weight 1.00000E+00 volume 9.85143E+06 ppm1 4.966 ppm2 5.484 !1
ASSI {244} ( resid 170 and name HG2#) (( resid 138 and name HN )) 3.87 2.17 3.75 peak 729 weight 1.00000E+00 volume 1.97231E+06 ppm1 0.471 ppm2 9.468 !1
ASSI {245} (( resid 138 and name HG12)) (( resid 151 and name HA )) 3.247 1.446 1.446 peak 2253 weight 1.00000E+00 volume 2.70127E+06 ppm1 0.648 ppm2 4.364
ASSI {246} ( resid 138 and name HG2#) (( resid 150 and name HN )) 3.237 1.437 1.437 peak 4160 weight 1.00000E+00 volume 8.30041E+06 ppm1 0.329 ppm2 8.721
ASSI {247} (( resid 151 and name HB2 )) (( resid 138 and name HA )) 2.905 1.205 3.015 peak 6069 weight 1.00000E+00 volume 6.93116E+06 ppm1 4.967 ppm2 1.194 !2
ASSI {248} ( resid 138 and name HD1#) (( resid 177 and name HN )) 3.915 2.115 2.115 peak 6755 weight 1.00000E+00 volume 1.79775E+06 ppm1 0.785 ppm2 8.033
ASSI {249} ( resid 150 and name HD# ) (( resid 138 and name HA )) 3.439 1.739 2.609 peak 7154 weight 1.00000E+00 volume 3.36408E+06 ppm1 4.953 ppm2 7.173 !1
ASSI {250} (( resid 138 and name HA )) (( resid 150 and name HN )) 3.105 1.305 1.305 peak 7155 weight 1.00000E+00 volume 3.92483E+06 ppm1 4.954 ppm2 8.720
ASSI {251} (( resid 138 and name HN )) (( resid 174 and name HA )) 3.248 1.548 2.648 peak 7875 weight 1.00000E+00 volume 2.69257E+06 ppm1 5.270 ppm2 9.455 !1
ASSI {252} (( resid 173 and name HB1 )) (( resid 139 and name HA )) 3.076 1.276 1.276 peak 8400 weight 1.00000E+00 volume 4.24274E+06 ppm1 5.476 ppm2 3.763
ASSI {253} (( resid 170 and name HB )) (( resid 139 and name HA )) 3.34 1.64 3.239 peak 8405 weight 1.00000E+00 volume 2.13870E+06 ppm1 5.453 ppm2 1.627 !1
ASSI {254} (( resid 139 and name HA )) (( resid 174 and name HN )) 3.417 1.717 2.386 peak 8413 weight 1.00000E+00 volume 1.77581E+06 ppm1 5.471 ppm2 9.537 !1
ASSI {255} (( resid 149 and name HB2 )) (( resid 140 and name HA )) 3.199 1.499 2.919 peak 5345 weight 1.00000E+00 volume 3.05294E+06 ppm1 5.768 ppm2 1.783 !2
ASSI {256} ( resid 150 and name HD# ) (( resid 140 and name HA )) 3.481 1.681 1.681 peak 5351 weight 1.00000E+00 volume 3.04709E+06 ppm1 5.765 ppm2 7.181
ASSI {257} (( resid 148 and name HN )) (( resid 140 and name HA )) 3.247 1.547 3.376 peak 5354 weight 1.00000E+00 volume 2.69912E+06 ppm1 5.772 ppm2 8.651 !2
ASSI {258} (( resid 149 and name HB1 )) (( resid 140 and name HA )) 3.593 1.793 1.793 peak 8559 weight 1.00000E+00 volume 1.18034E+06 ppm1 1.565 ppm2 5.794
ASSI {259} (( resid 141 and name HA )) (( resid 170 and name HB )) 3.12 1.42 1.841 peak 827 weight 1.00000E+00 volume 3.75772E+06 ppm1 4.414 ppm2 1.636 !1
ASSI {260} ( resid 170 and name HG2#) (( resid 141 and name HA )) 3.784 1.984 1.984 peak 829 weight 1.00000E+00 volume 2.34919E+06 ppm1 4.415 ppm2 0.505
ASSI {261} (( resid 142 and name HA )) (( resid 171 and name HG2 )) 2.969 1.169 1.169 peak 2329 weight 1.00000E+00 volume 5.75302E+06 ppm1 2.544 ppm2 4.984
ASSI {262} (( resid 142 and name HA )) (( resid 171 and name HG1 )) 2.858 1.058 1.058 peak 2330 weight 1.00000E+00 volume 8.00696E+06 ppm1 2.335 ppm2 4.967
ASSI {263} ( resid 142 and name HD1#) (( resid 171 and name HA )) 2.925 1.225 5.475 peak 3034 weight 1.00000E+00 volume 1.96449E+07 ppm1 0.987 ppm2 4.745 !2
ASSI {264} (( resid 143 and name HD1 )) (( resid 143 and name HA )) 3.119 1.319 1.319 peak 1266 weight 1.00000E+00 volume 3.77921E+06 ppm1 4.159 ppm2 3.662
ASSI {265} ( resid 143 and name HG# ) (( resid 143 and name HA )) 2.862 1.062 1.062 peak 1271 weight 1.00000E+00 volume 7.88830E+06 ppm1 4.161 ppm2 2.044
ASSI {266} (( resid 172 and name HA )) (( resid 143 and name HA )) 3.405 1.705 3.085 peak 1273 weight 1.00000E+00 volume 1.82406E+06 ppm1 4.171 ppm2 4.551 !2
ASSI {267} (( resid 171 and name HG1 )) (( resid 143 and name HA )) 3.189 1.389 1.389 peak 2321 weight 1.00000E+00 volume 3.13234E+06 ppm1 2.344 ppm2 4.167
ASSI {268} (( resid 171 and name HG2 )) (( resid 143 and name HA )) 3.244 1.544 2.314 peak 2322 weight 1.00000E+00 volume 2.71773E+06 ppm1 2.535 ppm2 4.156 !1
ASSI {269} (( resid 143 and name HG2 )) (( resid 143 and name HA )) 2.611 0.911 1.511 peak 2652 weight 1.00000E+00 volume 1.79652E+07 ppm1 2.010 ppm2 4.165 !1
ASSI {270} (( resid 143 and name HG1 )) (( resid 143 and name HA )) 2.697 0.997 1.567 peak 2653 weight 1.00000E+00 volume 1.33526E+07 ppm1 2.057 ppm2 4.166 !1
ASSI {271} ( resid 172 and name HB# ) (( resid 143 and name HA )) 2.526 0.826 1.776 peak 4718 weight 1.00000E+00 volume 2.43674E+07 ppm1 4.219 ppm2 4.165 !1
ASSI {272} (( resid 144 and name HB2 )) (( resid 143 and name HA )) 3.168 1.468 2.029 peak 6038 weight 1.00000E+00 volume 3.30623E+06 ppm1 2.727 ppm2 4.162 !1
ASSI {273} (( resid 144 and name HB1 )) (( resid 143 and name HA )) 3.301 1.601 2.571 peak 6039 weight 1.00000E+00 volume 2.35686E+06 ppm1 2.550 ppm2 4.160 !1
ASSI {274} (( resid 144 and name HA )) (( resid 143 and name HA )) 2.859 1.159 1.919 peak 6318 weight 1.00000E+00 volume 7.97333E+06 ppm1 3.153 ppm2 4.160 !1
ASSI {275} (( resid 143 and name HB1 )) (( resid 143 and name HA )) 2.638 0.838 0.838 peak 7207 weight 1.00000E+00 volume 1.63617E+07 ppm1 1.823 ppm2 4.171
ASSI {276} (( resid 143 and name HB2 )) (( resid 143 and name HA )) 2.612 0.8125 0.8125 peak 7385 weight 1.00000E+00 volume 1.78759E+07 ppm1 4.157 ppm2 2.438
ASSI {277} ( resid 145 and name HE# ) (( resid 143 and name HA )) 3.593 1.793 1.793 peak 7388 weight 1.00000E+00 volume 2.36131E+06 ppm1 4.156 ppm2 6.693
OR {277} ( resid 145 and name HD# ) (( resid 143 and name HA ))
ASSI {278} (( resid 171 and name HB1 )) (( resid 143 and name HA )) 3.17 1.37 1.37 peak 7547 weight 1.00000E+00 volume 3.28980E+06 ppm1 2.530 ppm2 4.136
ASSI {279} (( resid 145 and name HA )) (( resid 171 and name HG2 )) 2.228 0.528 6.168 peak 2316 weight 1.00000E+00 volume 8.23624E+07 ppm1 2.533 ppm2 2.821 !1
ASSI {280} (( resid 145 and name HA )) ( resid 172 and name HB# ) 3.484 1.784 2.763 peak 3435 weight 1.00000E+00 volume 1.51649E+06 ppm1 2.847 ppm2 4.250 !1
ASSI {281} (( resid 149 and name HG1 )) (( resid 146 and name HA )) 2.949 1.249 3.109 peak 5990 weight 1.00000E+00 volume 6.09651E+06 ppm1 2.331 ppm2 4.782 !1
ASSI {282} (( resid 146 and name HB2 )) (( resid 149 and name HA )) 2.8 1.1 6.33 peak 7170 weight 1.00000E+00 volume 9.59004E+06 ppm1 1.576 ppm2 4.936 !2
ASSI {283} (( resid 149 and name HA )) (( resid 151 and name HB2 )) 3.409 1.709 4.589 peak 5039 weight 1.00000E+00 volume 1.80682E+06 ppm1 1.164 ppm2 4.911 !1
ASSI {284} (( resid 149 and name HB1 )) (( resid 150 and name HN )) 3.24 1.44 1.44 peak 6663 weight 1.00000E+00 volume 2.74570E+06 ppm1 1.563 ppm2 8.709
ASSI {285} (( resid 149 and name HA )) (( resid 150 and name HN )) 2.973 1.173 1.173 peak 7049 weight 1.00000E+00 volume 5.69113E+06 ppm1 4.928 ppm2 8.720
ASSI {286} (( resid 152 and name HN )) ( resid 151 and name HD# ) 3.867 2.067 2.067 peak 1576 weight 1.00000E+00 volume 1.98077E+06 ppm1 0.749 ppm2 9.292
ASSI {287} (( resid 162 and name HB1 )) (( resid 157 and name HA )) 3.026 1.226 1.226 peak 3315 weight 1.00000E+00 volume 4.88375E+06 ppm1 3.124 ppm2 4.797
ASSI {288} (( resid 157 and name HB2 )) (( resid 159 and name HA )) 2.971 1.271 3.961 peak 6841 weight 1.00000E+00 volume 5.71808E+06 ppm1 5.291 ppm2 3.227 !2
ASSI {289} (( resid 160 and name HD2 )) (( resid 159 and name HA )) 2.617 0.8165 0.8165 peak 250 weight 1.00000E+00 volume 1.76282E+07 ppm1 3.420 ppm2 5.280
ASSI {290} (( resid 159 and name HA )) (( resid 159 and name HB2 )) 2.591 0.7915 0.7915 peak 6842 weight 1.00000E+00 volume 1.92584E+07 ppm1 5.281 ppm2 1.952
ASSI {291} ( resid 160 and name HG# ) (( resid 159 and name HA )) 2.854 1.054 1.054 peak 6843 weight 1.00000E+00 volume 8.10184E+06 ppm1 5.277 ppm2 1.751
ASSI {292} (( resid 161 and name HN )) (( resid 159 and name HB1 )) 3.346 1.546 1.546 peak 8043 weight 1.00000E+00 volume 2.10324E+06 ppm1 1.563 ppm2 7.174
ASSI {293} (( resid 161 and name HA )) (( resid 160 and name HA )) 3.612 1.812 1.812 peak 6486 weight 1.00000E+00 volume 1.13212E+06 ppm1 1.055 ppm2 4.218
ASSI {294} (( resid 160 and name HB1 )) (( resid 167 and name HA )) 2.652 0.952 3.252 peak 7799 weight 1.00000E+00 volume 1.55707E+07 ppm1 4.932 ppm2 1.532 !3
ASSI {295} (( resid 160 and name HD2 )) (( resid 160 and name HA )) 3.135 1.335 1.335 peak 8527 weight 1.00000E+00 volume 3.62546E+06 ppm1 1.055 ppm2 3.401
ASSI {296} (( resid 162 and name HA )) (( resid 161 and name HN )) 3.141 1.441 2.161 peak 522 weight 1.00000E+00 volume 3.56047E+06 ppm1 4.597 ppm2 7.191 !1
ASSI {297} (( resid 164 and name HA2 )) (( resid 161 and name HN )) 3.087 1.387 4.367 peak 3260 weight 1.00000E+00 volume 4.12747E+06 ppm1 3.776 ppm2 7.193 !3
ASSI {298} (( resid 163 and name HA )) (( resid 161 and name HN )) 2.895 1.195 4.525 peak 5001 weight 1.00000E+00 volume 7.14646E+06 ppm1 5.323 ppm2 7.199 !2
ASSI {299} (( resid 161 and name HN )) (( resid 165 and name HA )) 3.181 1.481 3.491 peak 5113 weight 1.00000E+00 volume 3.20235E+06 ppm1 4.512 ppm2 7.196 !2
ASSI {300} (( resid 161 and name HB )) (( resid 162 and name HN )) 3.452 1.652 1.652 peak 6193 weight 1.00000E+00 volume 1.62979E+06 ppm1 1.678 ppm2 8.134
ASSI {301} (( resid 161 and name HN )) (( resid 161 and name HG11)) 2.887 1.087 1.087 peak 7422 weight 1.00000E+00 volume 7.31749E+06 ppm1 1.337 ppm2 7.175
ASSI {302} (( resid 161 and name HN )) (( resid 161 and name HG12)) 3.111 1.311 1.311 peak 7423 weight 1.00000E+00 volume 3.86045E+06 ppm1 1.263 ppm2 7.177
ASSI {303} (( resid 161 and name HB )) (( resid 161 and name HN )) 2.676 0.8765 0.8765 peak 8463 weight 1.00000E+00 volume 1.43417E+07 ppm1 1.665 ppm2 7.182
ASSI {304} (( resid 162 and name HB1 )) (( resid 162 and name HN )) 3.147 1.348 1.348 peak 3319 weight 1.00000E+00 volume 3.49731E+06 ppm1 3.144 ppm2 8.137
ASSI {305} (( resid 163 and name HA )) (( resid 162 and name HB1 )) 2.965 1.265 1.884 peak 4990 weight 1.00000E+00 volume 5.81733E+06 ppm1 5.329 ppm2 3.118 !1
ASSI {306} ( resid 170 and name HG2#) (( resid 163 and name HA )) 3.504 1.804 5.084 peak 4996 weight 1.00000E+00 volume 4.34067E+06 ppm1 5.335 ppm2 0.499 !2
ASSI {307} (( resid 167 and name HA )) ( resid 165 and name HB# ) 3.068 1.268 1.268 peak 7800 weight 1.00000E+00 volume 1.30300E+07 ppm1 4.927 ppm2 0.847
ASSI {308} (( resid 167 and name HB1 )) (( resid 166 and name HN )) 3.201 1.501 2.821 peak 1186 weight 1.00000E+00 volume 3.03767E+06 ppm1 3.774 ppm2 8.658 !2
ASSI {309} (( resid 167 and name HB2 )) (( resid 168 and name HA )) 3.114 1.414 1.884 peak 1175 weight 1.00000E+00 volume 3.82870E+06 ppm1 4.159 ppm2 4.572 !1
ASSI {310} ( resid 170 and name HG2#) (( resid 173 and name HA )) 3.484 1.784 3.084 peak 720 weight 1.00000E+00 volume 4.54062E+06 ppm1 0.476 ppm2 6.340 !1
ASSI {311} ( resid 170 and name HG1#) (( resid 170 and name HA )) 3.189 1.389 1.389 peak 6265 weight 1.00000E+00 volume 9.39132E+06 ppm1 4.470 ppm2 0.779
ASSI {312} ( resid 172 and name HB# ) (( resid 172 and name HA )) 2.854 1.054 1.054 peak 4723 weight 1.00000E+00 volume 8.10657E+06 ppm1 4.223 ppm2 4.548
ASSI {313} (( resid 173 and name HA )) (( resid 174 and name HA )) 3.328 1.528 1.528 peak 6722 weight 1.00000E+00 volume 2.19873E+06 ppm1 6.367 ppm2 5.288
ASSI {314} ( resid 173 and name HD# ) (( resid 174 and name HA )) 3.297 1.497 1.497 peak 7872 weight 1.00000E+00 volume 4.75011E+06 ppm1 5.262 ppm2 6.965
ASSI {315} (( resid 174 and name HD2 )) (( resid 174 and name HA )) 2.801 1.101 1.941 peak 2142 weight 1.00000E+00 volume 9.56301E+06 ppm1 2.376 ppm2 5.266 !1
ASSI {316} (( resid 174 and name HD1 )) (( resid 174 and name HA )) 3.111 1.411 1.921 peak 3486 weight 1.00000E+00 volume 3.86275E+06 ppm1 5.255 ppm2 2.185 !1
ASSI {317} (( resid 174 and name HB1 )) (( resid 174 and name HA )) 2.623 0.8225 0.8225 peak 3488 weight 1.00000E+00 volume 1.72616E+07 ppm1 5.260 ppm2 1.731
ASSI {318} (( resid 174 and name HG1 )) (( resid 174 and name HA )) 3.047 1.247 1.247 peak 5661 weight 1.00000E+00 volume 4.60433E+06 ppm1 1.549 ppm2 5.266
ASSI {319} (( resid 175 and name HN )) (( resid 174 and name HA )) 2.876 1.076 1.076 peak 7873 weight 1.00000E+00 volume 7.57443E+06 ppm1 5.266 ppm2 8.495
ASSI {320} (( resid 174 and name HG2 )) (( resid 174 and name HA )) 3.048 1.248 1.248 peak 7881 weight 1.00000E+00 volume 4.58004E+06 ppm1 5.257 ppm2 1.290
ASSI {321} (( resid 176 and name HG12)) (( resid 175 and name HA )) 3.013 1.212 1.212 peak 4262 weight 1.00000E+00 volume 5.06793E+06 ppm1 3.577 ppm2 1.383
ASSI {322} (( resid 175 and name HG1 )) (( resid 175 and name HA )) 3.357 1.557 1.557 peak 8053 weight 1.00000E+00 volume 2.04850E+06 ppm1 3.575 ppm2 -0.629
ASSI {323} (( resid 62 and name HA )) (( resid 176 and name HG12)) 2.923 1.223 6.363 peak 7379 weight 1.00000E+00 volume 6.56801E+06 ppm1 1.369 ppm2 5.025 !2
ASSI {324} ( resid 176 and name HD1#) (( resid 62 and name HA )) 3.5 1.8 3.96 peak 7899 weight 1.00000E+00 volume 4.37866E+06 ppm1 0.663 ppm2 5.034 !2
ASSI {325} (( resid 176 and name HG12)) (( resid 176 and name HA )) 2.884 1.084 1.084 peak 8052 weight 1.00000E+00 volume 7.38910E+06 ppm1 4.050 ppm2 1.387
!ASSI {326} ( resid 42 and name HG1#) (( resid 83 and name HA )) 3.483 1.783 6.493 peak 8012 weight 1.00000E+00 volume 4.55342E+06 ppm1 0.734 ppm2 6.446 !3
!ASSI {327} (( resid 167 and name HB2 )) (( resid 126 and name HA )) 2.788 1.088 5.458 peak 8266 weight 1.00000E+00 volume 9.93774E+06 ppm1 4.925 ppm2 4.162 !4
!ASSI {328} (( resid 74 and name HA )) ( resid 72 and name HD# ) 2.944 1.244 5.444 peak 549 weight 1.00000E+00 volume 6.18291E+06 ppm1 3.422 ppm2 3.989 !3
!ASSI {329} (( resid 93 and name HG1 )) (( resid 134 and name HA )) 2.829 1.129 5.239 peak 2594 weight 1.00000E+00 volume 8.75638E+06 ppm1 2.237 ppm2 4.607 !4
!ASSI {330} ( resid 151 and name HD# ) (( resid 140 and name HA )) 3.984 2.284 5.024 peak 5348 weight 1.00000E+00 volume 1.57159E+06 ppm1 5.767 ppm2 0.727 !2
!ASSI {331} (( resid 39 and name HB2 )) (( resid 66 and name HA )) 3.216 1.516 5.747 peak 6390 weight 1.00000E+00 volume 2.91701E+06 ppm1 4.322 ppm2 4.778 !3
!ASSI {332} (( resid 152 and name HN )) (( resid 176 and name HG12)) 3.144 1.444 4.974 peak 7381 weight 1.00000E+00 volume 3.53675E+06 ppm1 1.366 ppm2 9.303 !3
!ASSI {333} (( resid 71 and name HG1 )) (( resid 39 and name HA )) 2.939 1.239 5.189 peak 96 weight 1.00000E+00 volume 6.27001E+06 ppm1 2.061 ppm2 4.989 !4
!ASSI {334} (( resid 71 and name HG2 )) (( resid 39 and name HA )) 2.971 1.271 6.001 peak 95 weight 1.00000E+00 volume 5.72470E+06 ppm1 2.424 ppm2 4.991 !3
!ASSI {335} (( resid 135 and name HA2 )) (( resid 137 and name HA )) 3.181 1.481 5.071 peak 5848 weight 1.00000E+00 volume 3.19680E+06 ppm1 5.322 ppm2 3.262 !2
!ASSI {336} ( resid 96 and name HD1#) (( resid 156 and name HA )) 3.556 1.856 5.726 peak 4385 weight 1.00000E+00 volume 3.85037E+06 ppm1 -0.559 ppm2 3.940 !3
!ASSI {337} ( resid 88 and name HD2#) (( resid 6 and name HA )) 3.261 1.561 5.341 peak 4660 weight 1.00000E+00 volume 7.82254E+06 ppm1 0.797 ppm2 4.776 !3
!ASSI {338} ( resid 66 and name HB# ) (( resid 15 and name HA )) 2.703 1.003 5.773 peak 2186 weight 1.00000E+00 volume 1.31268E+07 ppm1 1.963 ppm2 3.134 !3
!ASSI {339} (( resid 78 and name HA )) (( resid 30 and name HZ )) 3.072 1.372 5.422 peak 2683 weight 1.00000E+00 volume 4.29494E+06 ppm1 4.483 ppm2 6.586 !3
!ASSI {340} (( resid 111 and name HB )) (( resid 114 and name HA )) 2.803 1.103 6.762 peak 5626 weight 1.00000E+00 volume 9.49799E+06 ppm1 4.397 ppm2 4.805 !3
!ASSI {341} (( resid 144 and name HA )) (( resid 114 and name HB2 )) 2.636 0.936 5.886 peak 1016 weight 1.00000E+00 volume 1.64826E+07 ppm1 3.299 ppm2 3.126 !3
!ASSI {342} ( resid 142 and name HD2#) (( resid 169 and name HA )) 3.733 2.033 4.783 peak 3177 weight 1.00000E+00 volume 2.61547E+06 ppm1 0.892 ppm2 4.503 !2
!ASSI {343} (( resid 160 and name HD2 )) (( resid 157 and name HA )) 3.199 1.499 6.058 peak 7150 weight 1.00000E+00 volume 3.05800E+06 ppm1 3.416 ppm2 4.774 !2
ASSI {0} ( resid 3 and name HD# ) (( resid 2 and name HB2 )) 3.048 1.348 4.038 peak 375 weight 1.00000E+00 volume 4.60107E+06 ppm1 1.688 ppm2 3.935 !3
ASSI {1} ( resid 8 and name HG2#) ( resid 6 and name HG2#) 4.893 3.093 3.093 peak 1100 weight 1.00000E+00 volume 1.00141E+06 ppm1 1.040 ppm2 -0.426
ASSI {2} ( resid 7 and name HG# ) ( resid 7 and name HE# ) 2.484 0.684 0.684 peak 190 weight 1.00000E+00 volume 2.85248E+07 ppm1 2.711 ppm2 1.192
ASSI {3} ( resid 8 and name HG2#) (( resid 8 and name HB )) 2.827 1.027 1.027 peak 7051 weight 1.00000E+00 volume 2.64200E+07 ppm1 -0.441 ppm2 -0.340
ASSI {4} (( resid 11 and name HB1 )) (( resid 8 and name HG12)) 3.358 1.658 6.468 peak 371 weight 1.00000E+00 volume 2.04397E+06 ppm1 -0.751 ppm2 3.028 !1
ASSI {5} (( resid 17 and name HG2 )) (( resid 11 and name HB1 )) 3.246 1.546 2.216 peak 2217 weight 1.00000E+00 volume 2.70594E+06 ppm1 2.237 ppm2 3.030 !1
ASSI {6} (( resid 11 and name HB1 )) (( resid 13 and name HB1 )) 3.065 1.365 4.055 peak 2388 weight 1.00000E+00 volume 4.37913E+06 ppm1 2.579 ppm2 3.033 !3
ASSI {7} (( resid 11 and name HB1 )) (( resid 13 and name HB2 )) 2.763 1.063 2.813 peak 2389 weight 1.00000E+00 volume 1.07918E+07 ppm1 2.849 ppm2 3.033 !2
ASSI {8} (( resid 12 and name HB2 )) (( resid 11 and name HB2 )) 3.127 1.427 2.237 peak 4510 weight 1.00000E+00 volume 3.69259E+06 ppm1 2.202 ppm2 3.444 !1
ASSI {9} (( resid 12 and name HG1 )) (( resid 37 and name HB1 )) 2.53 0.83 4.549 peak 2687 weight 1.00000E+00 volume 2.40765E+07 ppm1 2.781 ppm2 2.608 !2
ASSI {10} (( resid 20 and name HB1 )) (( resid 12 and name HG1 )) 2.692 0.992 3.262 peak 4077 weight 1.00000E+00 volume 1.36159E+07 ppm1 2.589 ppm2 2.240 !1
ASSI {11} (( resid 19 and name HD2 )) (( resid 12 and name HG1 )) 3.043 1.343 2.193 peak 4089 weight 1.00000E+00 volume 4.65127E+06 ppm1 2.592 ppm2 2.911 !1
ASSI {12} (( resid 12 and name HG1 )) ( resid 30 and name HD# ) 3.618 1.918 3.828 peak 4102 weight 1.00000E+00 volume 2.23605E+06 ppm1 2.583 ppm2 6.824 !2
ASSI {13} (( resid 14 and name HB2 )) (( resid 68 and name HD2 )) 2.874 1.174 4.324 peak 2443 weight 1.00000E+00 volume 7.62055E+06 ppm1 1.848 ppm2 3.865 !1
ASSI {14} (( resid 14 and name HG1 )) (( resid 69 and name HG1 )) 3.072 1.372 3.612 peak 3789 weight 1.00000E+00 volume 4.28607E+06 ppm1 1.439 ppm2 1.962 !2
ASSI {15} (( resid 15 and name HB1 )) ( resid 14 and name HD# ) 3.157 1.457 3.467 peak 4333 weight 1.00000E+00 volume 3.40779E+06 ppm1 2.817 ppm2 1.718 !2
ASSI {16} (( resid 69 and name HB2 )) (( resid 15 and name HD22)) 3.079 1.379 4.858 peak 1322 weight 1.00000E+00 volume 4.21841E+06 ppm1 1.770 ppm2 6.828 !3
ASSI {17} (( resid 67 and name HB2 )) (( resid 16 and name HB2 )) 2.98 1.28 6.56 peak 793 weight 1.00000E+00 volume 5.55896E+06 ppm1 2.068 ppm2 3.823 !2
ASSI {18} (( resid 41 and name HE2 )) ( resid 16 and name HD# ) 3.437 1.637 1.637 peak 7323 weight 1.00000E+00 volume 3.38487E+06 ppm1 2.095 ppm2 6.647
ASSI {19} ( resid 18 and name HG1#) (( resid 20 and name HD1 )) 3.258 1.558 3.738 peak 7757 weight 1.00000E+00 volume 7.87654E+06 ppm1 3.470 ppm2 0.918 !4
ASSI {20} (( resid 19 and name HD2 )) (( resid 19 and name HG2 )) 2.738 0.938 0.938 peak 1431 weight 1.00000E+00 volume 1.17083E+07 ppm1 1.129 ppm2 2.913
ASSI {21} (( resid 20 and name HB1 )) (( resid 19 and name HD2 )) 3.082 1.382 4.452 peak 3880 weight 1.00000E+00 volume 4.18221E+06 ppm1 2.219 ppm2 2.904 !2
ASSI {22} (( resid 19 and name HD1 )) (( resid 19 and name HG1 )) 2.523 0.7235 0.7235 peak 5458 weight 1.00000E+00 volume 2.46147E+07 ppm1 3.049 ppm2 0.748
ASSI {23} ( resid 7 and name HE# ) (( resid 22 and name HB1 )) 2.804 1.104 1.555 peak 187 weight 1.00000E+00 volume 9.45338E+06 ppm1 2.711 ppm2 2.277 !1
ASSI {24} ( resid 8 and name HG2#) (( resid 23 and name HB1 )) 3.596 1.896 3.546 peak 5322 weight 1.00000E+00 volume 3.52200E+06 ppm1 2.840 ppm2 -0.419 !2
ASSI {25} (( resid 25 and name HB2 )) (( resid 23 and name HB1 )) 3.256 1.456 1.456 peak 5324 weight 1.00000E+00 volume 2.63987E+06 ppm1 2.840 ppm2 3.294
ASSI {26} (( resid 24 and name HB1 )) ( resid 7 and name HD# ) 3.064 1.364 2.484 peak 2540 weight 1.00000E+00 volume 4.38853E+06 ppm1 2.617 ppm2 1.497 !1
ASSI {27} (( resid 43 and name HB1 )) (( resid 24 and name HB1 )) 3.03 1.33 4.78 peak 2541 weight 1.00000E+00 volume 4.83925E+06 ppm1 2.617 ppm2 2.058 !3
ASSI {28} (( resid 84 and name HB2 )) ( resid 26 and name HB# ) 3.052 1.352 2.732 peak 5634 weight 1.00000E+00 volume 4.53996E+06 ppm1 2.893 ppm2 1.583 !1
ASSI {29} (( resid 84 and name HB1 )) ( resid 26 and name HB# ) 3.089 1.389 4.209 peak 5635 weight 1.00000E+00 volume 4.09678E+06 ppm1 2.893 ppm2 1.640 !2
ASSI {30} ( resid 28 and name HB# ) ( resid 27 and name HB# ) 3.577 1.777 1.777 peak 5522 weight 1.00000E+00 volume 3.67665E+06 ppm1 1.373 ppm2 3.444
ASSI {31} (( resid 53 and name HB1 )) (( resid 29 and name HB2 )) 3.09 1.29 1.29 peak 3464 weight 1.00000E+00 volume 4.08326E+06 ppm1 1.607 ppm2 3.012
ASSI {32} ( resid 80 and name HD1#) ( resid 30 and name HE# ) 4.447 2.647 2.647 peak 3986 weight 1.00000E+00 volume 1.35823E+06 ppm1 0.861 ppm2 6.090
ASSI {33} (( resid 33 and name HB2 )) ( resid 34 and name HD2#) 3.925 2.125 2.125 peak 345 weight 1.00000E+00 volume 1.76353E+06 ppm1 3.166 ppm2 0.851
ASSI {34} ( resid 79 and name HG# ) (( resid 36 and name HE )) 2.87 1.17 3.961 peak 7591 weight 1.00000E+00 volume 7.70197E+06 ppm1 1.667 ppm2 7.366 !3
ASSI {35} (( resid 37 and name HB2 )) ( resid 40 and name HD1#) 3.432 1.732 2.422 peak 1997 weight 1.00000E+00 volume 5.12958E+06 ppm1 -0.557 ppm2 2.625 !1
ASSI {36} (( resid 39 and name HB2 )) (( resid 69 and name HB1 )) 3.285 1.585 2.795 peak 7465 weight 1.00000E+00 volume 2.45172E+06 ppm1 2.196 ppm2 4.318 !1
ASSI {37} (( resid 39 and name HB1 )) (( resid 39 and name HB2 )) 2.712 0.912 0.912 peak 8512 weight 1.00000E+00 volume 1.27237E+07 ppm1 3.756 ppm2 4.327
ASSI {38} ( resid 40 and name HG2#) ( resid 8 and name HD1#) 3.556 1.756 1.756 peak 441 weight 1.00000E+00 volume 1.15742E+07 ppm1 -0.645 ppm2 0.256
ASSI {39} ( resid 40 and name HD1#) ( resid 67 and name HE# ) 3.569 1.869 2.559 peak 2009 weight 1.00000E+00 volume 7.47514E+06 ppm1 -0.558 ppm2 6.886 !1
ASSI {40} ( resid 8 and name HG2#) ( resid 40 and name HG2#) 4.142 2.342 2.342 peak 7054 weight 1.00000E+00 volume 3.49590E+06 ppm1 -0.436 ppm2 0.246
ASSI {41} (( resid 41 and name HG1 )) (( resid 41 and name HE1 )) 2.7 0.8995 0.8995 peak 955 weight 1.00000E+00 volume 1.32754E+07 ppm1 1.722 ppm2 0.818
ASSI {42} (( resid 66 and name HG2 )) (( resid 41 and name HE2 )) 3.12 1.32 1.32 peak 959 weight 1.00000E+00 volume 3.77070E+06 ppm1 2.112 ppm2 2.264
ASSI {43} (( resid 41 and name HD2 )) (( resid 66 and name HG2 )) 2.667 0.967 3.686 peak 1058 weight 1.00000E+00 volume 1.48480E+07 ppm1 2.241 ppm2 1.494 !3
ASSI {44} ( resid 8 and name HG2#) (( resid 43 and name HB2 )) 3.581 1.881 4.391 peak 7061 weight 1.00000E+00 volume 3.64220E+06 ppm1 -0.443 ppm2 1.927 !2
ASSI {45} (( resid 64 and name HE22)) (( resid 43 and name HG1 )) 2.881 1.181 3.741 peak 7467 weight 1.00000E+00 volume 7.46657E+06 ppm1 2.087 ppm2 6.869 !2
ASSI {46} ( resid 6 and name HG2#) (( resid 45 and name HA2 )) 3.25 1.55 1.96 peak 1106 weight 1.00000E+00 volume 8.02525E+06 ppm1 1.042 ppm2 3.934 !1
ASSI {47} (( resid 45 and name HA2 )) (( resid 6 and name HB )) 2.886 1.186 1.596 peak 2714 weight 1.00000E+00 volume 7.35372E+06 ppm1 4.072 ppm2 3.939 !1
ASSI {48} ( resid 6 and name HG2#) (( resid 45 and name HA1 )) 3.456 1.656 1.656 peak 8255 weight 1.00000E+00 volume 4.85542E+06 ppm1 4.053 ppm2 1.044
ASSI {49} ( resid 86 and name HG2#) (( resid 47 and name HB1 )) 3.478 1.678 1.678 peak 2059 weight 1.00000E+00 volume 4.60392E+06 ppm1 0.617 ppm2 2.671
ASSI {50} (( resid 47 and name HE1 )) (( resid 6 and name HB )) 3.429 1.629 1.629 peak 2721 weight 1.00000E+00 volume 1.72530E+06 ppm1 4.069 ppm2 9.552
ASSI {51} (( resid 63 and name HD2 )) ( resid 49 and name HG2#) 3.362 1.662 4.972 peak 1449 weight 1.00000E+00 volume 6.07829E+06 ppm1 3.653 ppm2 1.024 !2
ASSI {52} ( resid 80 and name HD2#) (( resid 49 and name HB )) 3.017 1.217 1.217 peak 3957 weight 1.00000E+00 volume 1.50322E+07 ppm1 1.187 ppm2 2.295
ASSI {53} ( resid 49 and name HG1#) (( resid 8 and name HG11)) 3.519 1.819 2.449 peak 4550 weight 1.00000E+00 volume 4.19194E+06 ppm1 0.800 ppm2 -0.497 !1
ASSI {54} (( resid 80 and name HB1 )) (( resid 49 and name HB )) 2.828 1.128 2.208 peak 5952 weight 1.00000E+00 volume 8.79030E+06 ppm1 2.299 ppm2 1.559 !1
ASSI {55} (( resid 50 and name HB1 )) (( resid 52 and name HB1 )) 3.245 1.545 3.165 peak 141 weight 1.00000E+00 volume 2.71278E+06 ppm1 3.178 ppm2 1.831 !1
ASSI {56} (( resid 50 and name HB1 )) (( resid 52 and name HE )) 2.808 1.108 4.338 peak 2346 weight 1.00000E+00 volume 9.33555E+06 ppm1 3.190 ppm2 7.056 !3
ASSI {57} (( resid 81 and name HB2 )) (( resid 50 and name HB1 )) 2.997 1.297 3.957 peak 6611 weight 1.00000E+00 volume 5.30015E+06 ppm1 2.876 ppm2 3.151 !2
ASSI {58} (( resid 50 and name HB2 )) (( resid 55 and name HB1 )) 3.292 1.492 1.492 peak 7346 weight 1.00000E+00 volume 2.40909E+06 ppm1 2.959 ppm2 3.315
ASSI {59} (( resid 51 and name HB1 )) (( resid 52 and name HD1 )) 3.2 1.5 1.921 peak 761 weight 1.00000E+00 volume 3.04411E+06 ppm1 3.095 ppm2 2.467 !1
ASSI {60} (( resid 51 and name HB1 )) (( resid 51 and name HB2 )) 2.542 0.742 0.742 peak 1592 weight 1.00000E+00 volume 2.29864E+07 ppm1 2.603 ppm2 2.468
ASSI {61} (( resid 51 and name HG2 )) (( resid 57 and name HA2 )) 3.19 1.49 4.42 peak 4524 weight 1.00000E+00 volume 3.12618E+06 ppm1 4.271 ppm2 1.978 !4
ASSI {62} ( resid 79 and name HG# ) (( resid 51 and name HG1 )) 2.856 1.056 1.056 peak 7580 weight 1.00000E+00 volume 8.05626E+06 ppm1 1.672 ppm2 2.705
ASSI {63} (( resid 53 and name HD2 )) (( resid 52 and name HB1 )) 2.673 0.873 0.873 peak 1713 weight 1.00000E+00 volume 1.45241E+07 ppm1 3.377 ppm2 1.823
ASSI {64} (( resid 53 and name HB2 )) (( resid 52 and name HB2 )) 2.98 1.28 3.6 peak 4406 weight 1.00000E+00 volume 5.55883E+06 ppm1 1.225 ppm2 2.172 !3
ASSI {65} (( resid 52 and name HG1 )) (( resid 52 and name HB1 )) 2.624 0.824 0.824 peak 8076 weight 1.00000E+00 volume 1.71664E+07 ppm1 1.820 ppm2 1.478
ASSI {66} (( resid 53 and name HB2 )) (( resid 81 and name HB2 )) 3.616 1.916 3.816 peak 8550 weight 1.00000E+00 volume 1.12254E+06 ppm1 2.898 ppm2 2.117 !3
ASSI {67} (( resid 57 and name HA1 )) (( resid 54 and name HB1 )) 3.09 1.39 5.16 peak 4521 weight 1.00000E+00 volume 4.08900E+06 ppm1 3.667 ppm2 2.654 !2
ASSI {68} (( resid 57 and name HA2 )) (( resid 54 and name HB1 )) 3.157 1.457 5.577 peak 4522 weight 1.00000E+00 volume 3.41212E+06 ppm1 4.270 ppm2 2.658 !2
ASSI {69} ( resid 84 and name HD# ) (( resid 55 and name HB2 )) 2.841 1.141 3.831 peak 1087 weight 1.00000E+00 volume 8.44008E+06 ppm1 1.727 ppm2 2.365 !2
ASSI {70} ( resid 58 and name HD# ) ( resid 76 and name HD1#) 3.588 1.788 1.788 peak 7269 weight 1.00000E+00 volume 7.18497E+06 ppm1 0.590 ppm2 7.189
ASSI {71} (( resid 60 and name HB1 )) (( resid 63 and name HD2 )) 2.733 1.033 5.173 peak 5513 weight 1.00000E+00 volume 1.18939E+07 ppm1 3.663 ppm2 3.290 !2
ASSI {72} ( resid 85 and name HB# ) ( resid 61 and name HG2#) 4.441 2.741 4.45 peak 7692 weight 1.00000E+00 volume 2.05988E+06 ppm1 0.689 ppm2 0.129 !2
ASSI {73} (( resid 63 and name HD1 )) (( resid 61 and name HB )) 3.172 1.372 1.372 peak 7914 weight 1.00000E+00 volume 3.27442E+06 ppm1 2.076 ppm2 4.143
ASSI {74} ( resid 62 and name HD2#) (( resid 8 and name HG12)) 3.7 1.9 1.9 peak 367 weight 1.00000E+00 volume 2.80807E+06 ppm1 -0.754 ppm2 -0.292
ASSI {75} ( resid 62 and name HD2#) (( resid 8 and name HG11)) 3.841 2.041 2.041 peak 368 weight 1.00000E+00 volume 2.08893E+06 ppm1 -0.464 ppm2 -0.285
ASSI {76} ( resid 62 and name HD2#) ( resid 8 and name HD1#) 3.604 1.804 1.804 peak 439 weight 1.00000E+00 volume 1.03874E+07 ppm1 -0.648 ppm2 -0.284
ASSI {77} (( resid 63 and name HD2 )) ( resid 62 and name HB# ) 2.707 1.007 1.526 peak 1444 weight 1.00000E+00 volume 1.29642E+07 ppm1 3.650 ppm2 1.414 !1
ASSI {78} ( resid 62 and name HD1#) ( resid 8 and name HD1#) 3.976 2.176 2.176 peak 1647 weight 1.00000E+00 volume 4.78809E+06 ppm1 0.333 ppm2 -0.639
ASSI {79} ( resid 62 and name HD1#) (( resid 8 and name HG12)) 3.865 2.165 3.085 peak 1648 weight 1.00000E+00 volume 1.99098E+06 ppm1 0.346 ppm2 -0.773 !2
ASSI {80} ( resid 62 and name HD1#) (( resid 73 and name HD1 )) 3.594 1.894 3.314 peak 1692 weight 1.00000E+00 volume 3.54006E+06 ppm1 0.332 ppm2 6.029 !2
ASSI {81} ( resid 62 and name HD1#) (( resid 67 and name HB1 )) 3.665 1.965 3.895 peak 2360 weight 1.00000E+00 volume 3.02668E+06 ppm1 3.251 ppm2 0.308 !2
ASSI {82} (( resid 62 and name HG )) (( resid 73 and name HD1 )) 3.479 1.779 3.449 peak 4623 weight 1.00000E+00 volume 1.53299E+06 ppm1 1.064 ppm2 6.024 !2
ASSI {83} ( resid 62 and name HD1#) ( resid 8 and name HG2#) 4.182 2.382 2.382 peak 7055 weight 1.00000E+00 volume 3.24515E+06 ppm1 -0.443 ppm2 0.354
ASSI {84} ( resid 62 and name HD1#) ( resid 80 and name HD2#) 4.102 2.302 2.302 peak 7778 weight 1.00000E+00 volume 3.76197E+06 ppm1 1.184 ppm2 0.342
ASSI {85} (( resid 63 and name HB2 )) (( resid 64 and name HB2 )) 2.201 0.501 2.601 peak 1929 weight 1.00000E+00 volume 9.30146E+07 ppm1 2.131 ppm2 2.041 !1
OR {85} ( resid 63 and name HG# ) (( resid 64 and name HB2 ))
ASSI {86} (( resid 64 and name HG2 )) (( resid 64 and name HB2 )) 2.514 0.7135 0.7135 peak 1937 weight 1.00000E+00 volume 2.55427E+07 ppm1 2.139 ppm2 2.328
ASSI {87} (( resid 64 and name HG2 )) (( resid 65 and name HA1 )) 2.788 1.088 3.427 peak 8032 weight 1.00000E+00 volume 9.96621E+06 ppm1 3.880 ppm2 2.329 !2
ASSI {88} (( resid 68 and name HD2 )) (( resid 66 and name HG2 )) 2.547 0.847 2.577 peak 1067 weight 1.00000E+00 volume 2.26086E+07 ppm1 2.236 ppm2 3.861 !1
ASSI {89} (( resid 68 and name HD2 )) (( resid 66 and name HG1 )) 3.08 1.38 3.97 peak 7342 weight 1.00000E+00 volume 4.20493E+06 ppm1 1.843 ppm2 3.843 !2
ASSI {90} ( resid 74 and name HE# ) ( resid 67 and name HE# ) 3.844 2.044 2.044 peak 226 weight 1.00000E+00 volume 4.15351E+06 ppm1 2.401 ppm2 6.831
ASSI {91} ( resid 8 and name HD1#) ( resid 67 and name HD# ) 3.77 2.07 3.14 peak 450 weight 1.00000E+00 volume 4.83937E+06 ppm1 -0.646 ppm2 7.053 !1
ASSI {92} (( resid 68 and name HD2 )) ( resid 67 and name HD# ) 3.596 1.796 1.796 peak 7445 weight 1.00000E+00 volume 2.34479E+06 ppm1 3.849 ppm2 7.054
ASSI {93} (( resid 68 and name HG2 )) (( resid 68 and name HD2 )) 2.648 0.848 0.848 peak 748 weight 1.00000E+00 volume 1.58126E+07 ppm1 1.924 ppm2 3.843
ASSI {94} (( resid 68 and name HD2 )) (( resid 68 and name HB2 )) 2.734 1.034 1.474 peak 2109 weight 1.00000E+00 volume 1.18437E+07 ppm1 2.126 ppm2 3.847 !1
ASSI {95} (( resid 68 and name HD2 )) ( resid 72 and name HD# ) 2.772 0.9715 0.9715 peak 7230 weight 1.00000E+00 volume 1.04925E+07 ppm1 3.418 ppm2 3.847
ASSI {96} (( resid 68 and name HG1 )) (( resid 68 and name HD2 )) 2.689 0.889 0.889 peak 7281 weight 1.00000E+00 volume 1.37472E+07 ppm1 2.207 ppm2 3.846
ASSI {97} (( resid 68 and name HD1 )) (( resid 68 and name HD2 )) 2.548 0.748 0.748 peak 7438 weight 1.00000E+00 volume 2.24642E+07 ppm1 3.925 ppm2 3.844
ASSI {98} (( resid 68 and name HD2 )) (( resid 68 and name HB1 )) 2.833 1.033 1.033 peak 7563 weight 1.00000E+00 volume 8.63256E+06 ppm1 2.074 ppm2 3.847
ASSI {99} ( resid 72 and name HG# ) (( resid 68 and name HD2 )) 2.697 0.997 1.427 peak 7748 weight 1.00000E+00 volume 1.33572E+07 ppm1 1.890 ppm2 3.851 !1
ASSI {100} (( resid 69 and name HG1 )) (( resid 68 and name HD2 )) 3.128 1.329 1.329 peak 7939 weight 1.00000E+00 volume 3.67938E+06 ppm1 1.941 ppm2 3.838
ASSI {101} (( resid 72 and name HB1 )) (( resid 68 and name HD2 )) 3.362 1.562 1.562 peak 8281 weight 1.00000E+00 volume 2.02360E+06 ppm1 2.547 ppm2 3.841
ASSI {102} (( resid 69 and name HB2 )) (( resid 71 and name HE21)) 3.4 1.6 1.6 peak 1324 weight 1.00000E+00 volume 1.84744E+06 ppm1 1.772 ppm2 7.169
ASSI {103} ( resid 72 and name HG# ) (( resid 71 and name HE21)) 3.149 1.449 4.379 peak 2907 weight 1.00000E+00 volume 3.48640E+06 ppm1 1.880 ppm2 7.175 !3
ASSI {104} (( resid 74 and name HB2 )) ( resid 74 and name HE# ) 3.016 1.216 1.216 peak 217 weight 1.00000E+00 volume 1.50507E+07 ppm1 2.408 ppm2 2.766
ASSI {105} (( resid 76 and name HG )) (( resid 77 and name HB2 )) 2.993 1.293 4.403 peak 5260 weight 1.00000E+00 volume 5.36100E+06 ppm1 1.636 ppm2 3.228 !2
ASSI {106} ( resid 76 and name HD2#) ( resid 76 and name HD1#) 2.712 0.912 0.912 peak 7264 weight 1.00000E+00 volume 1.14582E+08 ppm1 0.594 ppm2 0.725
ASSI {107} (( resid 89 and name HB1 )) (( resid 89 and name HB2 )) 2.132 0.332 0.332 peak 1891 weight 1.00000E+00 volume 1.29046E+08 ppm1 2.018 ppm2 2.266
ASSI {108} (( resid 91 and name HA1 )) (( resid 91 and name HA2 )) 2.135 0.335 0.335 peak 992 weight 1.00000E+00 volume 1.27019E+08 ppm1 3.887 ppm2 4.167
ASSI {109} (( resid 95 and name HD1 )) (( resid 93 and name HE22)) 3.484 1.784 3.553 peak 379 weight 1.00000E+00 volume 1.51486E+06 ppm1 1.676 ppm2 6.880 !2
ASSI {110} (( resid 95 and name HB1 )) ( resid 95 and name HG# ) 2.598 0.7975 0.7975 peak 779 weight 1.00000E+00 volume 1.88328E+07 ppm1 2.081 ppm2 1.298
ASSI {111} (( resid 96 and name HG12)) ( resid 98 and name HG2#) 3.038 1.239 1.239 peak 6557 weight 1.00000E+00 volume 1.41492E+07 ppm1 0.422 ppm2 0.122
ASSI {112} ( resid 96 and name HD1#) ( resid 98 and name HG2#) 3.264 1.464 1.464 peak 6690 weight 1.00000E+00 volume 2.32933E+07 ppm1 -0.557 ppm2 0.444
ASSI {113} ( resid 96 and name HG2#) ( resid 98 and name HD1#) 4.382 2.582 2.582 peak 8056 weight 1.00000E+00 volume 2.27646E+06 ppm1 0.296 ppm2 -0.424
ASSI {114} (( resid 98 and name HB )) ( resid 98 and name HD1#) 3.065 1.265 1.265 peak 4870 weight 1.00000E+00 volume 1.31380E+07 ppm1 1.696 ppm2 0.282
ASSI {115} ( resid 98 and name HD1#) ( resid 98 and name HG2#) 2.92 1.119 1.119 peak 6558 weight 1.00000E+00 volume 5.98395E+07 ppm1 0.424 ppm2 0.282
ASSI {116} (( resid 100 and name HG1 )) ( resid 101 and name HE# ) 2.891 1.191 2.971 peak 5485 weight 1.00000E+00 volume 7.23295E+06 ppm1 2.346 ppm2 2.890 !2
ASSI {117} (( resid 100 and name HG2 )) ( resid 101 and name HE# ) 2.829 1.129 1.569 peak 5486 weight 1.00000E+00 volume 8.77380E+06 ppm1 2.692 ppm2 2.895 !1
ASSI {118} (( resid 101 and name HD1 )) (( resid 105 and name HB2 )) 2.789 0.9895 0.9895 peak 2520 weight 1.00000E+00 volume 9.90092E+06 ppm1 3.787 ppm2 1.643
ASSI {119} (( resid 101 and name HD1 )) ( resid 101 and name HE# ) 2.271 0.471 0.471 peak 3268 weight 1.00000E+00 volume 6.78862E+07 ppm1 1.613 ppm2 2.898
ASSI {120} (( resid 101 and name HD1 )) (( resid 106 and name HA1 )) 2.911 1.211 2.001 peak 3273 weight 1.00000E+00 volume 6.80710E+06 ppm1 1.616 ppm2 4.124 !1
ASSI {121} (( resid 104 and name HB2 )) (( resid 101 and name HG2 )) 2.655 0.955 7.086 peak 4984 weight 1.00000E+00 volume 1.54032E+07 ppm1 2.076 ppm2 1.260 !1
ASSI {122} (( resid 101 and name HB2 )) (( resid 102 and name HA2 )) 2.999 1.299 2.479 peak 7638 weight 1.00000E+00 volume 5.27587E+06 ppm1 3.835 ppm2 1.792 !2
ASSI {123} (( resid 160 and name HD1 )) (( resid 102 and name HA2 )) 2.528 0.828 1.768 peak 2458 weight 1.00000E+00 volume 2.42078E+07 ppm1 3.838 ppm2 4.067 !1
ASSI {124} ( resid 131 and name HD# ) (( resid 104 and name HB2 )) 2.495 0.795 4.625 peak 4973 weight 1.00000E+00 volume 2.73157E+07 ppm1 2.083 ppm2 1.738 !3
OR {124} (( resid 131 and name HB2 )) (( resid 104 and name HB2 ))
ASSI {125} (( resid 105 and name HB2 )) ( resid 99 and name HB# ) 3.045 1.345 2.815 peak 2509 weight 1.00000E+00 volume 4.63142E+06 ppm1 3.783 ppm2 3.412 !2
ASSI {126} (( resid 105 and name HB1 )) ( resid 99 and name HB# ) 3.147 1.447 3.757 peak 2510 weight 1.00000E+00 volume 3.50640E+06 ppm1 3.747 ppm2 3.413 !3
ASSI {127} (( resid 106 and name HA1 )) (( resid 105 and name HB2 )) 2.497 0.797 2.617 peak 2526 weight 1.00000E+00 volume 2.71301E+07 ppm1 3.793 ppm2 4.108 !2
ASSI {128} (( resid 106 and name HA1 )) (( resid 107 and name HB1 )) 3.196 1.496 1.926 peak 5439 weight 1.00000E+00 volume 3.07722E+06 ppm1 4.108 ppm2 1.827 !1
OR {128} (( resid 106 and name HA1 )) (( resid 107 and name HG2 ))
ASSI {129} (( resid 107 and name HG1 )) ( resid 108 and name HB# ) 3.105 1.405 2.935 peak 4910 weight 1.00000E+00 volume 3.92167E+06 ppm1 1.506 ppm2 2.404 !2
ASSI {130} (( resid 108 and name HG1 )) ( resid 97 and name HG# ) 2.899 1.199 1.969 peak 6001 weight 1.00000E+00 volume 7.07794E+06 ppm1 1.462 ppm2 2.143 !1
ASSI {131} (( resid 108 and name HG2 )) ( resid 109 and name HE# ) 3.428 1.728 3.418 peak 6016 weight 1.00000E+00 volume 3.45557E+06 ppm1 1.413 ppm2 6.970 !2
ASSI {132} (( resid 108 and name HG2 )) ( resid 97 and name HG# ) 2.963 1.263 1.753 peak 8414 weight 1.00000E+00 volume 5.83935E+06 ppm1 1.408 ppm2 2.140 !1
ASSI {133} (( resid 109 and name HB1 )) ( resid 112 and name HG2#) 3.602 1.902 5.412 peak 4934 weight 1.00000E+00 volume 3.47860E+06 ppm1 1.499 ppm2 2.571 !2
ASSI {134} ( resid 93 and name HG# ) ( resid 112 and name HG2#) 3.276 1.476 1.476 peak 4931 weight 1.00000E+00 volume 7.51493E+06 ppm1 1.502 ppm2 2.260
ASSI {135} ( resid 94 and name HD# ) ( resid 112 and name HG2#) 4.479 2.679 2.679 peak 4942 weight 1.00000E+00 volume 1.28707E+06 ppm1 1.505 ppm2 6.611
ASSI {136} (( resid 175 and name HB2 )) (( resid 114 and name HB2 )) 3.026 1.326 5.576 peak 1012 weight 1.00000E+00 volume 4.88419E+06 ppm1 3.306 ppm2 0.835 !2
ASSI {137} (( resid 116 and name HD2 )) (( resid 114 and name HB2 )) 3.381 1.681 2.671 peak 1031 weight 1.00000E+00 volume 1.93602E+06 ppm1 3.985 ppm2 3.276 !1
ASSI {138} (( resid 115 and name HB2 )) ( resid 98 and name HD1#) 3.917 2.117 2.117 peak 6854 weight 1.00000E+00 volume 1.79495E+06 ppm1 2.350 ppm2 0.312
ASSI {139} (( resid 116 and name HD1 )) ( resid 116 and name HB# ) 2.879 1.079 1.079 peak 3639 weight 1.00000E+00 volume 7.50282E+06 ppm1 1.887 ppm2 3.449
ASSI {140} ( resid 173 and name HE# ) ( resid 116 and name HB# ) 3.316 1.616 4.826 peak 3643 weight 1.00000E+00 volume 4.53003E+06 ppm1 1.894 ppm2 7.227 !2
ASSI {141} (( resid 120 and name HB1 )) (( resid 117 and name HB1 )) 2.76 1.06 1.91 peak 7892 weight 1.00000E+00 volume 1.08967E+07 ppm1 1.853 ppm2 3.523 !1
ASSI {142} (( resid 143 and name HG1 )) (( resid 118 and name HG12)) 2.983 1.283 4.993 peak 2643 weight 1.00000E+00 volume 5.51427E+06 ppm1 2.055 ppm2 1.549 !2
ASSI {143} ( resid 118 and name HD1#) ( resid 127 and name HD1#) 3.158 1.358 1.358 peak 5171 weight 1.00000E+00 volume 3.06220E+07 ppm1 0.647 ppm2 0.372
ASSI {144} (( resid 125 and name HB1 )) (( resid 119 and name HG2 )) 2.793 1.093 1.803 peak 2762 weight 1.00000E+00 volume 9.78884E+06 ppm1 1.917 ppm2 2.618 !1
ASSI {145} (( resid 125 and name HB2 )) (( resid 119 and name HG2 )) 2.904 1.204 2.054 peak 2763 weight 1.00000E+00 volume 6.95507E+06 ppm1 1.854 ppm2 2.619 !1
ASSI {146} (( resid 120 and name HB1 )) (( resid 119 and name HG2 )) 3.231 1.531 2.351 peak 3650 weight 1.00000E+00 volume 2.80915E+06 ppm1 1.848 ppm2 2.676 !1
ASSI {147} (( resid 122 and name HB1 )) (( resid 121 and name HB2 )) 3.271 1.571 3.941 peak 646 weight 1.00000E+00 volume 2.53667E+06 ppm1 0.874 ppm2 2.767 !2
ASSI {148} (( resid 122 and name HB1 )) (( resid 121 and name HB1 )) 2.951 1.251 2.771 peak 647 weight 1.00000E+00 volume 6.05848E+06 ppm1 1.528 ppm2 2.767 !1
ASSI {149} (( resid 121 and name HG1 )) (( resid 121 and name HE22)) 2.998 1.198 1.198 peak 1416 weight 1.00000E+00 volume 5.29560E+06 ppm1 1.178 ppm2 6.787
ASSI {150} (( resid 122 and name HB1 )) (( resid 124 and name HB1 )) 3.213 1.413 1.413 peak 5283 weight 1.00000E+00 volume 2.94903E+06 ppm1 1.706 ppm2 2.759
ASSI {151} (( resid 122 and name HB1 )) (( resid 124 and name HG2 )) 2.724 0.924 0.924 peak 5881 weight 1.00000E+00 volume 1.22464E+07 ppm1 2.543 ppm2 2.769
ASSI {152} ( resid 124 and name HE# ) ( resid 122 and name HD# ) 3.663 1.863 1.863 peak 6930 weight 1.00000E+00 volume 6.08216E+06 ppm1 2.031 ppm2 6.567
ASSI {153} (( resid 122 and name HB2 )) ( resid 122 and name HD# ) 3.045 1.245 1.245 peak 8028 weight 1.00000E+00 volume 9.25445E+06 ppm1 2.372 ppm2 6.586
ASSI {154} (( resid 125 and name HB2 )) ( resid 123 and name HB# ) 2.946 1.246 5.826 peak 7716 weight 1.00000E+00 volume 6.15631E+06 ppm1 1.859 ppm2 3.455 !2
ASSI {155} (( resid 124 and name HB2 )) ( resid 98 and name HD1#) 3.759 1.959 1.959 peak 8055 weight 1.00000E+00 volume 2.47827E+06 ppm1 0.298 ppm2 2.225
ASSI {156} ( resid 126 and name HG# ) ( resid 125 and name HD# ) 3.176 1.376 1.376 peak 2280 weight 1.00000E+00 volume 3.24378E+06 ppm1 2.227 ppm2 3.206
ASSI {157} ( resid 170 and name HG1#) (( resid 125 and name HB2 )) 3.458 1.758 3.308 peak 2757 weight 1.00000E+00 volume 4.83005E+06 ppm1 1.848 ppm2 0.774 !1
ASSI {158} (( resid 125 and name HB2 )) ( resid 125 and name HD# ) 2.527 0.727 0.727 peak 7715 weight 1.00000E+00 volume 2.42932E+07 ppm1 1.858 ppm2 3.241
ASSI {159} ( resid 169 and name HB# ) (( resid 126 and name HB1 )) 3.37 1.57 1.57 peak 838 weight 1.00000E+00 volume 5.94990E+06 ppm1 1.454 ppm2 1.972
ASSI {160} (( resid 98 and name HG11)) ( resid 127 and name HD1#) 2.832 1.132 1.722 peak 6976 weight 1.00000E+00 volume 2.59997E+07 ppm1 0.352 ppm2 1.342 !1
ASSI {161} (( resid 157 and name HB2 )) (( resid 130 and name HB2 )) 3.239 1.439 1.439 peak 1808 weight 1.00000E+00 volume 2.75282E+06 ppm1 2.826 ppm2 3.228
ASSI {162} (( resid 130 and name HB2 )) ( resid 98 and name HG2#) 3.226 1.526 1.965 peak 6573 weight 1.00000E+00 volume 8.55282E+06 ppm1 0.420 ppm2 2.833 !1
ASSI {163} (( resid 157 and name HB2 )) (( resid 131 and name HB1 )) 2.631 0.931 3.642 peak 3823 weight 1.00000E+00 volume 1.67064E+07 ppm1 1.866 ppm2 3.237 !2
ASSI {164} ( resid 133 and name HD# ) (( resid 133 and name HB1 )) 2.942 1.142 1.142 peak 200 weight 1.00000E+00 volume 1.86528E+07 ppm1 1.345 ppm2 0.774
ASSI {165} (( resid 137 and name HB2 )) (( resid 133 and name HB2 )) 2.106 0.406 4.056 peak 1379 weight 1.00000E+00 volume 1.46454E+08 ppm1 1.696 ppm2 3.007 !2
ASSI {166} (( resid 134 and name HB2 )) (( resid 135 and name HA2 )) 2.801 1.101 3.582 peak 5503 weight 1.00000E+00 volume 9.54382E+06 ppm1 1.894 ppm2 3.214 !2
ASSI {167} (( resid 135 and name HA1 )) (( resid 136 and name HB )) 3.042 1.342 2.881 peak 68 weight 1.00000E+00 volume 4.67872E+06 ppm1 1.812 ppm2 3.860 !2
ASSI {168} ( resid 94 and name HE# ) (( resid 136 and name HB )) 2.994 1.294 3.303 peak 7104 weight 1.00000E+00 volume 1.07123E+07 ppm1 1.799 ppm2 6.829 !3
ASSI {169} (( resid 174 and name HD1 )) (( resid 137 and name HZ2 )) 3.368 1.668 5.368 peak 2147 weight 1.00000E+00 volume 1.99544E+06 ppm1 2.176 ppm2 7.099 !2
ASSI {170} (( resid 94 and name HB1 )) (( resid 137 and name HZ3 )) 3.121 1.321 1.321 peak 8187 weight 1.00000E+00 volume 3.75473E+06 ppm1 2.772 ppm2 7.296
ASSI {171} (( resid 149 and name HB2 )) ( resid 138 and name HG2#) 3.075 1.275 1.275 peak 4140 weight 1.00000E+00 volume 1.27962E+07 ppm1 0.330 ppm2 1.780
ASSI {172} ( resid 138 and name HG2#) ( resid 150 and name HD# ) 3.867 2.067 2.067 peak 4157 weight 1.00000E+00 volume 3.96390E+06 ppm1 0.323 ppm2 7.138
ASSI {173} (( resid 139 and name HB1 )) (( resid 150 and name HB1 )) 3.365 1.665 2.085 peak 6232 weight 1.00000E+00 volume 2.01157E+06 ppm1 3.578 ppm2 2.957 !1
ASSI {174} ( resid 150 and name HE# ) (( resid 140 and name HB1 )) 3.215 1.515 2.965 peak 3235 weight 1.00000E+00 volume 5.86302E+06 ppm1 3.316 ppm2 6.747 !2
ASSI {175} (( resid 140 and name HB2 )) ( resid 150 and name HD# ) 3.543 1.843 2.673 peak 3239 weight 1.00000E+00 volume 2.64892E+06 ppm1 3.581 ppm2 7.134 !1
ASSI {176} ( resid 61 and name HD1#) ( resid 140 and name HE# ) 4.394 2.594 2.594 peak 6099 weight 1.00000E+00 volume 1.48789E+06 ppm1 0.673 ppm2 6.611
ASSI {177} (( resid 147 and name HA2 )) (( resid 141 and name HB1 )) 3.104 1.304 1.304 peak 4458 weight 1.00000E+00 volume 3.93743E+06 ppm1 2.541 ppm2 3.904
ASSI {178} (( resid 141 and name HG2 )) (( resid 147 and name HA2 )) 3.33 1.63 2.49 peak 4799 weight 1.00000E+00 volume 2.19302E+06 ppm1 2.642 ppm2 3.915 !1
ASSI {179} ( resid 142 and name HD2#) (( resid 146 and name HB1 )) 3.118 1.418 2.428 peak 1119 weight 1.00000E+00 volume 1.13574E+07 ppm1 1.911 ppm2 0.920 !1
ASSI {180} (( resid 143 and name HG2 )) ( resid 142 and name HB# ) 3.081 1.281 1.281 peak 1374 weight 1.00000E+00 volume 4.18499E+06 ppm1 1.459 ppm2 1.990
ASSI {181} (( resid 143 and name HG2 )) ( resid 142 and name HD1#) 2.967 1.267 2.777 peak 3016 weight 1.00000E+00 volume 1.73484E+07 ppm1 0.982 ppm2 1.989 !1
ASSI {182} ( resid 142 and name HD2#) (( resid 146 and name HB2 )) 3.228 1.528 2.008 peak 7165 weight 1.00000E+00 volume 8.51142E+06 ppm1 1.576 ppm2 0.912 !1
ASSI {183} ( resid 142 and name HD2#) ( resid 76 and name HD1#) 3.071 1.371 4.301 peak 7266 weight 1.00000E+00 volume 3.87741E+07 ppm1 0.580 ppm2 0.929 !2
ASSI {184} ( resid 142 and name HD2#) ( resid 146 and name HD# ) 3.17 1.47 3.24 peak 7803 weight 1.00000E+00 volume 9.87452E+06 ppm1 0.894 ppm2 3.222 !2
ASSI {185} ( resid 170 and name HG1#) (( resid 143 and name HB1 )) 3.568 1.868 4.798 peak 459 weight 1.00000E+00 volume 3.74709E+06 ppm1 1.814 ppm2 0.837 !2
ASSI {186} (( resid 144 and name HB1 )) (( resid 144 and name HB2 )) 2.1 0.3005 0.3005 peak 6028 weight 1.00000E+00 volume 1.50517E+08 ppm1 2.718 ppm2 2.572
ASSI {187} (( resid 146 and name HB2 )) (( resid 145 and name HB2 )) 2.985 1.285 3.135 peak 1121 weight 1.00000E+00 volume 5.50064E+06 ppm1 1.580 ppm2 2.927 !1
ASSI {188} (( resid 174 and name HD1 )) (( resid 145 and name HB2 )) 3.238 1.438 1.438 peak 2136 weight 1.00000E+00 volume 2.75828E+06 ppm1 2.169 ppm2 2.924
ASSI {189} (( resid 74 and name HB2 )) (( resid 145 and name HB2 )) 2.917 1.217 4.837 peak 6199 weight 1.00000E+00 volume 6.69871E+06 ppm1 2.947 ppm2 2.810 !2
ASSI {190} (( resid 146 and name HB1 )) (( resid 147 and name HA2 )) 3.067 1.267 1.267 peak 1126 weight 1.00000E+00 volume 4.35924E+06 ppm1 1.910 ppm2 3.900
ASSI {191} (( resid 146 and name HB1 )) (( resid 147 and name HA1 )) 3.016 1.216 1.216 peak 1128 weight 1.00000E+00 volume 5.01751E+06 ppm1 1.915 ppm2 4.285
ASSI {192} (( resid 146 and name HB2 )) (( resid 147 and name HA1 )) 3.274 1.474 1.474 peak 1129 weight 1.00000E+00 volume 2.52093E+06 ppm1 1.585 ppm2 4.288
ASSI {193} (( resid 74 and name HG1 )) ( resid 146 and name HD# ) 3.431 1.731 2.611 peak 6598 weight 1.00000E+00 volume 1.71510E+06 ppm1 2.873 ppm2 3.189 !1
ASSI {194} (( resid 146 and name HB2 )) (( resid 74 and name HG1 )) 2.966 1.266 4.157 peak 7167 weight 1.00000E+00 volume 5.79221E+06 ppm1 1.576 ppm2 2.907 !2
ASSI {195} (( resid 146 and name HB2 )) ( resid 146 and name HD# ) 2.822 1.022 1.022 peak 7168 weight 1.00000E+00 volume 8.95201E+06 ppm1 1.577 ppm2 3.221
ASSI {196} (( resid 147 and name HA1 )) (( resid 147 and name HA2 )) 2.25 0.4495 0.4495 peak 9 weight 1.00000E+00 volume 7.47300E+07 ppm1 3.895 ppm2 4.281
ASSI {197} (( resid 171 and name HG1 )) (( resid 147 and name HA1 )) 2.811 1.111 3.731 peak 2325 weight 1.00000E+00 volume 9.23175E+06 ppm1 2.345 ppm2 4.343 !2
ASSI {198} (( resid 147 and name HA2 )) ( resid 76 and name HD2#) 3.36 1.66 4.15 peak 4124 weight 1.00000E+00 volume 6.10763E+06 ppm1 0.734 ppm2 3.851 !2
ASSI {199} (( resid 148 and name HB1 )) (( resid 148 and name HE )) 3.173 1.373 1.373 peak 3301 weight 1.00000E+00 volume 3.27270E+06 ppm1 1.668 ppm2 7.581
ASSI {200} (( resid 151 and name HB1 )) ( resid 48 and name HB# ) 3.517 1.717 1.717 peak 8169 weight 1.00000E+00 volume 4.20968E+06 ppm1 1.085 ppm2 1.903
ASSI {201} ( resid 96 and name HD1#) (( resid 152 and name HG )) 3.041 1.341 3.701 peak 6694 weight 1.00000E+00 volume 1.40520E+07 ppm1 -0.555 ppm2 1.092 !3
ASSI {202} (( resid 157 and name HB2 )) (( resid 159 and name HB1 )) 2.928 1.228 5.458 peak 4227 weight 1.00000E+00 volume 6.46368E+06 ppm1 1.566 ppm2 3.230 !2
ASSI {203} (( resid 160 and name HD2 )) (( resid 159 and name HB1 )) 2.703 0.9025 0.9025 peak 335 weight 1.00000E+00 volume 1.31545E+07 ppm1 1.565 ppm2 3.408
ASSI {204} ( resid 161 and name HG2#) (( resid 159 and name HB2 )) 2.961 1.261 2.801 peak 2152 weight 1.00000E+00 volume 1.76901E+07 ppm1 0.736 ppm2 1.947 !2
ASSI {205} (( resid 159 and name HG1 )) (( resid 159 and name HB2 )) 2.64 0.8405 0.8405 peak 2788 weight 1.00000E+00 volume 1.62236E+07 ppm1 1.335 ppm2 1.947
ASSI {206} (( resid 162 and name HB2 )) ( resid 159 and name HE# ) 3.152 1.452 3.482 peak 3307 weight 1.00000E+00 volume 3.45951E+06 ppm1 3.290 ppm2 2.920 !3
ASSI {207} (( resid 160 and name HD1 )) (( resid 159 and name HB2 )) 2.979 1.279 2.079 peak 7144 weight 1.00000E+00 volume 5.58489E+06 ppm1 4.094 ppm2 1.935 !1
ASSI {208} (( resid 160 and name HD2 )) (( resid 159 and name HB2 )) 2.862 1.062 1.062 peak 7145 weight 1.00000E+00 volume 7.90642E+06 ppm1 3.415 ppm2 1.946
ASSI {209} (( resid 159 and name HB1 )) (( resid 159 and name HB2 )) 2.186 0.386 0.386 peak 8039 weight 1.00000E+00 volume 9.96437E+07 ppm1 1.567 ppm2 1.940
ASSI {210} (( resid 160 and name HD2 )) ( resid 161 and name HG2#) 3.412 1.612 1.612 peak 2158 weight 1.00000E+00 volume 5.37967E+06 ppm1 0.734 ppm2 3.408
ASSI {211} (( resid 160 and name HB2 )) (( resid 160 and name HD2 )) 3.025 1.225 1.225 peak 3499 weight 1.00000E+00 volume 4.89429E+06 ppm1 1.015 ppm2 3.431
ASSI {212} (( resid 160 and name HB1 )) (( resid 160 and name HD2 )) 3.089 1.289 1.289 peak 3500 weight 1.00000E+00 volume 4.09745E+06 ppm1 1.508 ppm2 3.417
ASSI {213} (( resid 160 and name HD2 )) ( resid 161 and name HD1#) 3.76 1.96 1.96 peak 6945 weight 1.00000E+00 volume 2.47414E+06 ppm1 0.749 ppm2 3.431
ASSI {214} (( resid 160 and name HD1 )) (( resid 160 and name HD2 )) 2.521 0.721 0.721 peak 7149 weight 1.00000E+00 volume 2.48551E+07 ppm1 3.417 ppm2 4.098
ASSI {215} (( resid 160 and name HD2 )) (( resid 168 and name HB1 )) 2.994 1.294 2.763 peak 7836 weight 1.00000E+00 volume 5.35490E+06 ppm1 1.661 ppm2 3.391 !2
ASSI {216} (( resid 161 and name HG12)) ( resid 165 and name HB# ) 3.066 1.366 3.366 peak 6241 weight 1.00000E+00 volume 1.31009E+07 ppm1 0.823 ppm2 1.284 !2
ASSI {217} (( resid 162 and name HB1 )) ( resid 161 and name HD1#) 3.658 1.958 3.298 peak 6944 weight 1.00000E+00 volume 3.07427E+06 ppm1 0.749 ppm2 3.103 !2
ASSI {218} (( resid 163 and name HH2 )) ( resid 165 and name HB# ) 3.52 1.72 1.72 peak 6253 weight 1.00000E+00 volume 4.18117E+06 ppm1 0.828 ppm2 6.537
ASSI {219} (( resid 163 and name HB2 )) ( resid 96 and name HD1#) 3.643 1.943 4.623 peak 8569 weight 1.00000E+00 volume 3.17185E+06 ppm1 -0.561 ppm2 3.245 !2
ASSI {220} (( resid 173 and name HZ )) ( resid 96 and name HD1#) 3.24 1.44 1.44 peak 6709 weight 1.00000E+00 volume 1.09961E+07 ppm1 -0.557 ppm2 7.015
OR {220} ( resid 96 and name HD1#) ( resid 173 and name HD# )
ASSI {221} (( resid 174 and name HD2 )) ( resid 176 and name HG2#) 3.726 2.026 3.926 peak 8503 weight 1.00000E+00 volume 2.65518E+06 ppm1 0.773 ppm2 2.405 !1
ASSI {222} ( resid 177 and name HG# ) (( resid 175 and name HD2 )) 3.333 1.633 2.604 peak 913 weight 1.00000E+00 volume 6.50681E+06 ppm1 2.797 ppm2 0.556 !2
ASSI {223} ( resid 94 and name HE# ) (( resid 175 and name HD1 )) 3.379 1.679 2.919 peak 5621 weight 1.00000E+00 volume 3.88010E+06 ppm1 1.653 ppm2 6.855 !1
ASSI {224} ( resid 177 and name HG# ) (( resid 175 and name HB1 )) 3.306 1.506 1.506 peak 6770 weight 1.00000E+00 volume 6.98415E+06 ppm1 0.162 ppm2 0.573
ASSI {225} ( resid 94 and name HE# ) ( resid 176 and name HD1#) 3.943 2.143 2.143 peak 3601 weight 1.00000E+00 volume 3.40515E+06 ppm1 0.656 ppm2 6.803
ASSI {226} (( resid 63 and name HB1 )) ( resid 176 and name HG2#) 3.867 2.067 2.067 peak 6337 weight 1.00000E+00 volume 1.98314E+06 ppm1 0.772 ppm2 2.514
!ASSI {227} ( resid 176 and name HD1#) ( resid 62 and name HB# ) 2.687 0.987 5.327 peak 3583 weight 1.00000E+00 volume 4.15887E+07 ppm1 0.662 ppm2 1.417 !3
!ASSI {228} ( resid 62 and name HD1#) ( resid 58 and name HB# ) 3.656 1.956 5.276 peak 1673 weight 1.00000E+00 volume 3.08644E+06 ppm1 0.334 ppm2 2.918 !2
!ASSI {229} ( resid 80 and name HD1#) (( resid 51 and name HB2 )) 3.648 1.948 4.578 peak 1597 weight 1.00000E+00 volume 3.13962E+06 ppm1 2.603 ppm2 0.881 !3
!ASSI {230} ( resid 159 and name HD# ) (( resid 103 and name HB2 )) 2.978 1.278 5.388 peak 2014 weight 1.00000E+00 volume 5.60049E+06 ppm1 1.612 ppm2 2.577 !5
!ASSI {231} (( resid 175 and name HD2 )) (( resid 113 and name HG1 )) 2.937 1.237 5.267 peak 2996 weight 1.00000E+00 volume 6.30981E+06 ppm1 2.459 ppm2 2.815 !5
!ASSI {232} (( resid 94 and name HB1 )) ( resid 177 and name HG# ) 3.733 2.033 4.293 peak 4879 weight 1.00000E+00 volume 2.61525E+06 ppm1 2.771 ppm2 0.552 !4
!ASSI {233} (( resid 38 and name HB1 )) (( resid 15 and name HB1 )) 2.827 1.127 7.516 peak 4327 weight 1.00000E+00 volume 8.80987E+06 ppm1 2.823 ppm2 2.360 !3
!ASSI {234} (( resid 60 and name HB1 )) (( resid 73 and name HD1 )) 3.418 1.718 4.798 peak 899 weight 1.00000E+00 volume 1.77105E+06 ppm1 3.274 ppm2 6.016 !4
!ASSI {235} (( resid 74 and name HB2 )) ( resid 142 and name HD2#) 3.537 1.837 6.327 peak 3167 weight 1.00000E+00 volume 4.02437E+06 ppm1 0.895 ppm2 2.759 !3
!ASSI {236} (( resid 149 and name HB1 )) (( resid 63 and name HD2 )) 3.022 1.322 5.732 peak 6655 weight 1.00000E+00 volume 4.94097E+06 ppm1 1.549 ppm2 3.686 !3
!ASSI {237} (( resid 94 and name HB2 )) ( resid 152 and name HD2#) 2.835 1.135 7.555 peak 4378 weight 1.00000E+00 volume 2.57535E+07 ppm1 0.703 ppm2 2.681 !3
!ASSI {238} (( resid 101 and name HD1 )) (( resid 129 and name HB1 )) 2.92 1.22 6.259 peak 3274 weight 1.00000E+00 volume 6.64377E+06 ppm1 1.624 ppm2 4.320 !3
!ASSI {239} (( resid 73 and name HZ2 )) ( resid 8 and name HD1#) 3.798 2.098 4.828 peak 452 weight 1.00000E+00 volume 2.28172E+06 ppm1 -0.644 ppm2 7.256 !3
!ASSI {240} (( resid 113 and name HB1 )) ( resid 173 and name HD# ) 2.747 1.047 5.807 peak 5475 weight 1.00000E+00 volume 2.27456E+07 ppm1 2.362 ppm2 6.954 !3
!ASSI {241} ( resid 28 and name HB# ) (( resid 55 and name HB1 )) 3.586 1.886 5.226 peak 1090 weight 1.00000E+00 volume 3.60148E+06 ppm1 2.967 ppm2 1.394 !3
!ASSI {242} (( resid 163 and name HB1 )) (( resid 148 and name HE )) 3.525 1.825 7.035 peak 947 weight 1.00000E+00 volume 1.37844E+06 ppm1 2.483 ppm2 7.579 !3
!ASSI {243} (( resid 93 and name HG1 )) (( resid 91 and name HA2 )) 3.16 1.46 5.36 peak 7686 weight 1.00000E+00 volume 3.38515E+06 ppm1 2.239 ppm2 4.146 !3
!ASSI {244} (( resid 70 and name HB1 )) ( resid 11 and name HD# ) 3.101 1.401 5.631 peak 1883 weight 1.00000E+00 volume 7.92834E+06 ppm1 2.213 ppm2 6.577 !3
!ASSI {245} (( resid 14 and name HG1 )) (( resid 68 and name HB1 )) 3.123 1.423 5.053 peak 7462 weight 1.00000E+00 volume 3.74424E+06 ppm1 2.080 ppm2 1.413 !3
!ASSI {246} (( resid 168 and name HB1 )) (( resid 129 and name HB1 )) 3.154 1.454 4.963 peak 3338 weight 1.00000E+00 volume 3.44211E+06 ppm1 1.673 ppm2 4.276 !3
!ASSI {247} (( resid 131 and name HB1 )) (( resid 152 and name HG )) 3.236 1.536 5.826 peak 3819 weight 1.00000E+00 volume 2.77419E+06 ppm1 1.866 ppm2 1.098 !3
!ASSI {248} ( resid 18 and name HG2#) (( resid 14 and name HG1 )) 3.3 1.6 5.14 peak 3622 weight 1.00000E+00 volume 7.08037E+06 ppm1 0.964 ppm2 1.475 !3
!ASSI {249} (( resid 70 and name HB1 )) (( resid 76 and name HB1 )) 3.318 1.618 5.918 peak 1859 weight 1.00000E+00 volume 2.25639E+06 ppm1 1.290 ppm2 2.182 !3
!ASSI {250} (( resid 174 and name HD1 )) (( resid 175 and name HD2 )) 3.08 1.38 5.6 peak 2135 weight 1.00000E+00 volume 4.19494E+06 ppm1 2.172 ppm2 2.765 !3
!ASSI {251} (( resid 43 and name HB2 )) (( resid 24 and name HB1 )) 3.189 1.489 5.349 peak 2544 weight 1.00000E+00 volume 3.13320E+06 ppm1 2.617 ppm2 1.923 !3
!ASSI {252} (( resid 65 and name HA2 )) ( resid 72 and name HD# ) 3.228 1.528 5.608 peak 550 weight 1.00000E+00 volume 2.83735E+06 ppm1 3.418 ppm2 4.181 !2
!ASSI {253} (( resid 74 and name HB2 )) ( resid 72 and name HD# ) 3.244 1.544 6.044 peak 7228 weight 1.00000E+00 volume 2.72207E+06 ppm1 3.412 ppm2 2.752 !3
!ASSI {254} (( resid 89 and name HD1 )) (( resid 91 and name HA2 )) 3.03 1.33 5.96 peak 7327 weight 1.00000E+00 volume 4.83055E+06 ppm1 4.165 ppm2 3.705 !3
!ASSI {255} ( resid 170 and name HG2#) (( resid 129 and name HB1 )) 3.485 1.785 6.525 peak 7271 weight 1.00000E+00 volume 4.53236E+06 ppm1 0.477 ppm2 4.261 !3
!ASSI {256} (( resid 13 and name HB2 )) (( resid 78 and name HB2 )) 2.945 1.245 7.995 peak 2390 weight 1.00000E+00 volume 6.17066E+06 ppm1 2.837 ppm2 3.209 !4
!ASSI {257} (( resid 13 and name HB1 )) (( resid 78 and name HB2 )) 3.248 1.548 7.249 peak 7614 weight 1.00000E+00 volume 2.68720E+06 ppm1 2.575 ppm2 3.211 !3
!ASSI {258} (( resid 14 and name HB2 )) (( resid 78 and name HB2 )) 2.933 1.233 8.093 peak 2441 weight 1.00000E+00 volume 6.39244E+06 ppm1 1.860 ppm2 3.197 !3
!ASSI {259} ( resid 18 and name HG# ) (( resid 69 and name HB1 )) 3.198 1.498 7.278 peak 7463 weight 1.00000E+00 volume 9.18793E+06 ppm1 2.202 ppm2 0.932 !3
!ASSI {260} (( resid 78 and name HB2 )) (( resid 30 and name HZ )) 3.004 1.304 6.504 peak 1844 weight 1.00000E+00 volume 5.19585E+06 ppm1 3.170 ppm2 6.534 !3
!ASSI {261} ( resid 74 and name HE# ) (( resid 71 and name HE21)) 3.816 2.116 6.195 peak 227 weight 1.00000E+00 volume 2.20385E+06 ppm1 2.400 ppm2 7.146 !3
!ASSI {262} ( resid 76 and name HD1#) ( resid 79 and name HD# ) 3.585 1.885 4.954 peak 7247 weight 1.00000E+00 volume 3.61523E+06 ppm1 3.231 ppm2 0.591 !2
!ASSI {263} (( resid 108 and name HG2 )) ( resid 104 and name HE# ) 3.174 1.474 5.574 peak 6014 weight 1.00000E+00 volume 6.53322E+06 ppm1 1.408 ppm2 7.196 !2
!ASSI {264} ( resid 145 and name HE# ) (( resid 121 and name HB1 )) 3.422 1.722 5.082 peak 660 weight 1.00000E+00 volume 3.50636E+06 ppm1 1.519 ppm2 6.684 !2
!ASSI {265} (( resid 125 and name HB1 )) (( resid 171 and name HB2 )) 2.627 0.927 6.398 peak 2759 weight 1.00000E+00 volume 1.69781E+07 ppm1 1.916 ppm2 1.517 !4
!ASSI {266} (( resid 127 and name HB )) (( resid 98 and name HG12)) 2.637 0.937 5.488 peak 4630 weight 1.00000E+00 volume 1.63809E+07 ppm1 1.490 ppm2 0.757 !3
!ASSI {267} (( resid 74 and name HB2 )) (( resid 145 and name HB1 )) 2.889 1.189 6.009 peak 6198 weight 1.00000E+00 volume 7.29216E+06 ppm1 1.870 ppm2 2.757 !3
!ASSI {268} ( resid 170 and name HG1#) (( resid 148 and name HB1 )) 3.354 1.654 5.344 peak 3284 weight 1.00000E+00 volume 6.19023E+06 ppm1 1.685 ppm2 0.774 !2
!ASSI {269} (( resid 167 and name HB1 )) (( resid 160 and name HD2 )) 3.02 1.32 6.51 peak 1165 weight 1.00000E+00 volume 4.96816E+06 ppm1 3.773 ppm2 3.411 !3
!ASSI {270} (( resid 178 and name HG1 )) ( resid 4 and name HG2#) 3.339 1.639 5.629 peak 3877 weight 1.00000E+00 volume 6.42061E+06 ppm1 2.218 ppm2 1.188 !2
!ASSI {271} ( resid 18 and name HG1#) (( resid 68 and name HB1 )) 3.64 1.94 6.72 peak 7464 weight 1.00000E+00 volume 3.19617E+06 ppm1 2.077 ppm2 0.909 !2
!ASSI {272} ( resid 6 and name HG2#) (( resid 22 and name HB1 )) 3.739 2.039 7.319 peak 1104 weight 1.00000E+00 volume 2.58281E+06 ppm1 1.029 ppm2 2.283 !2
!ASSI {273} (( resid 47 and name HB1 )) (( resid 64 and name HB2 )) 3.287 1.587 7.187 peak 1941 weight 1.00000E+00 volume 2.43659E+06 ppm1 2.130 ppm2 2.663 !2
!ASSI {274} (( resid 64 and name HG2 )) (( resid 7 and name HG1 )) 2.813 1.113 7.813 peak 7357 weight 1.00000E+00 volume 9.20201E+06 ppm1 2.335 ppm2 1.170 !2
!ASSI {275} ( resid 74 and name HE# ) (( resid 68 and name HG1 )) 3.48 1.78 6.91 peak 7280 weight 1.00000E+00 volume 4.58365E+06 ppm1 2.203 ppm2 2.378 !2
!ASSI {276} (( resid 74 and name HG2 )) (( resid 71 and name HG1 )) 2.764 1.064 7.374 peak 85 weight 1.00000E+00 volume 1.07379E+07 ppm1 2.060 ppm2 2.632 !2
!ASSI {277} (( resid 128 and name HB1 )) ( resid 152 and name HD1#) 3.588 1.888 6.658 peak 4376 weight 1.00000E+00 volume 3.58832E+06 ppm1 -0.559 ppm2 2.420 !2
!ASSI {278} ( resid 142 and name HD1#) (( resid 149 and name HB2 )) 3.742 2.042 6.432 peak 6644 weight 1.00000E+00 volume 2.56858E+06 ppm1 1.775 ppm2 0.986 !2
!ASSI {279} (( resid 12 and name HG2 )) (( resid 17 and name HB1 )) 3.193 1.493 7.503 peak 4086 weight 1.00000E+00 volume 3.09853E+06 ppm1 2.469 ppm2 1.822 !1
ASSI {0} (( resid 3 and name HN )) ( resid 1 and name HA# ) 2.784 1.084 3.184 peak 7952 weight 1.00000E+00 volume 2.08882E+07 ppm1 8.701 ppm2 3.893 !2
ASSI {1} (( resid 3 and name HN )) (( resid 2 and name HA )) 2.36 0.66 1.25 peak 7950 weight 1.00000E+00 volume 9.64305E+07 ppm1 8.696 ppm2 4.533 !1
ASSI {2} (( resid 4 and name HN )) (( resid 2 and name HA )) 2.921 1.221 3.791 peak 8139 weight 1.00000E+00 volume 1.37070E+07 ppm1 8.237 ppm2 4.537 !2
ASSI {3} (( resid 4 and name HN )) (( resid 3 and name HN )) 2.64 0.94 1.76 peak 7948 weight 1.00000E+00 volume 3.35819E+07 ppm1 8.696 ppm2 8.234 !1
ASSI {4} (( resid 3 and name HN )) (( resid 3 and name HA )) 2.625 0.8255 0.8255 peak 7951 weight 1.00000E+00 volume 3.53675E+07 ppm1 8.695 ppm2 4.431
ASSI {5} (( resid 3 and name HN )) (( resid 3 and name HB2 )) 2.78 0.9805 0.9805 peak 7953 weight 1.00000E+00 volume 2.11336E+07 ppm1 8.688 ppm2 1.910
ASSI {6} (( resid 3 and name HN )) (( resid 3 and name HB1 )) 2.562 0.862 1.692 peak 7954 weight 1.00000E+00 volume 4.42479E+07 ppm1 8.696 ppm2 1.804 !1
ASSI {7} (( resid 3 and name HN )) ( resid 3 and name HG# ) 2.898 1.198 1.638 peak 7955 weight 1.00000E+00 volume 1.46894E+07 ppm1 8.696 ppm2 1.465 !1
ASSI {8} (( resid 4 and name HN )) (( resid 3 and name HA )) 2.304 0.604 1.405 peak 8140 weight 1.00000E+00 volume 1.21598E+08 ppm1 8.236 ppm2 4.428 !1
ASSI {9} (( resid 4 and name HN )) (( resid 3 and name HB2 )) 2.796 1.096 1.857 peak 8143 weight 1.00000E+00 volume 2.00860E+07 ppm1 8.238 ppm2 1.907 !1
ASSI {10} (( resid 4 and name HN )) (( resid 3 and name HB1 )) 2.753 1.053 1.863 peak 8144 weight 1.00000E+00 volume 2.30899E+07 ppm1 8.236 ppm2 1.809 !1
ASSI {11} (( resid 4 and name HN )) ( resid 5 and name HA# ) 2.982 1.282 2.522 peak 8142 weight 1.00000E+00 volume 1.14798E+07 ppm1 8.229 ppm2 4.005 !2
ASSI {12} (( resid 4 and name HN )) ( resid 4 and name HG2#) 2.68 0.98 1.5 peak 8147 weight 1.00000E+00 volume 8.80442E+07 ppm1 8.238 ppm2 1.218 !1
ASSI {13} (( resid 6 and name HN )) (( resid 5 and name HN )) 2.555 0.855 2.215 peak 8555 weight 1.00000E+00 volume 4.54182E+07 ppm1 8.153 ppm2 8.262 !2
ASSI {14} (( resid 6 and name HN )) ( resid 5 and name HA# ) 2.433 0.633 0.633 peak 8564 weight 1.00000E+00 volume 7.18930E+07 ppm1 8.151 ppm2 3.998
ASSI {15} (( resid 7 and name HN )) (( resid 6 and name HN )) 3.074 1.374 1.724 peak 8557 weight 1.00000E+00 volume 8.85741E+06 ppm1 8.154 ppm2 8.544 !1
ASSI {16} (( resid 6 and name HN )) (( resid 6 and name HA )) 2.72 0.92 0.92 peak 8558 weight 1.00000E+00 volume 2.57157E+07 ppm1 8.153 ppm2 4.818
ASSI {17} (( resid 6 and name HN )) ( resid 6 and name HG2#) 2.764 0.964 0.964 peak 8567 weight 1.00000E+00 volume 6.67127E+07 ppm1 8.153 ppm2 1.038
ASSI {18} (( resid 6 and name HN )) (( resid 7 and name HG1 )) 3.132 1.432 4.832 peak 8568 weight 1.00000E+00 volume 7.55490E+06 ppm1 8.150 ppm2 1.159 !2
ASSI {19} (( resid 7 and name HN )) (( resid 6 and name HA )) 2.772 0.972 0.972 peak 8870 weight 1.00000E+00 volume 2.17050E+07 ppm1 8.546 ppm2 4.811
ASSI {20} (( resid 7 and name HN )) ( resid 6 and name HG2#) 3.463 1.663 1.663 peak 8880 weight 1.00000E+00 volume 9.89089E+06 ppm1 8.551 ppm2 1.043
ASSI {21} (( resid 7 and name HA )) (( resid 8 and name HN )) 2.775 0.975 0.975 peak 7677 weight 1.00000E+00 volume 2.15045E+07 ppm1 8.307 ppm2 5.072
ASSI {22} (( resid 8 and name HN )) (( resid 7 and name HG1 )) 2.75 0.95 0.95 peak 7690 weight 1.00000E+00 volume 2.33020E+07 ppm1 8.302 ppm2 1.182
ASSI {23} (( resid 7 and name HN )) (( resid 7 and name HB2 )) 3.073 1.273 1.273 peak 8878 weight 1.00000E+00 volume 8.86520E+06 ppm1 8.554 ppm2 1.585
ASSI {24} (( resid 7 and name HN )) (( resid 7 and name HG1 )) 2.971 1.271 1.901 peak 8879 weight 1.00000E+00 volume 1.18584E+07 ppm1 8.548 ppm2 1.172 !1
ASSI {25} (( resid 8 and name HN )) (( resid 8 and name HB )) 3.269 1.469 1.469 peak 7692 weight 1.00000E+00 volume 5.28662E+06 ppm1 8.304 ppm2 -0.344
ASSI {26} (( resid 8 and name HN )) ( resid 8 and name HG2#) 3.131 1.332 1.332 peak 7693 weight 1.00000E+00 volume 2.26996E+07 ppm1 8.306 ppm2 -0.443
ASSI {27} (( resid 41 and name HN )) (( resid 10 and name HA )) 3.083 1.383 1.983 peak 6984 weight 1.00000E+00 volume 8.63297E+06 ppm1 8.579 ppm2 4.618 !1
ASSI {28} (( resid 11 and name HN )) (( resid 10 and name HN )) 2.909 1.209 1.779 peak 7143 weight 1.00000E+00 volume 1.42074E+07 ppm1 8.878 ppm2 8.799 !1
ASSI {29} (( resid 10 and name HN )) (( resid 23 and name HN )) 3.216 1.516 4.036 peak 7144 weight 1.00000E+00 volume 6.05417E+06 ppm1 8.870 ppm2 8.534 !2
ASSI {30} (( resid 10 and name HN )) (( resid 9 and name HA )) 2.752 0.9515 0.9515 peak 7152 weight 1.00000E+00 volume 2.31602E+07 ppm1 8.882 ppm2 4.429
ASSI {31} (( resid 10 and name HN )) (( resid 20 and name HD2 )) 3.285 1.585 3.386 peak 7156 weight 1.00000E+00 volume 5.07051E+06 ppm1 8.876 ppm2 3.524 !2
ASSI {32} (( resid 10 and name HN )) (( resid 10 and name HB2 )) 3.118 1.318 1.318 peak 7159 weight 1.00000E+00 volume 7.85163E+06 ppm1 8.883 ppm2 2.520
ASSI {33} (( resid 10 and name HN )) (( resid 22 and name HB1 )) 3.131 1.431 4.242 peak 7160 weight 1.00000E+00 volume 7.56938E+06 ppm1 8.881 ppm2 2.239 !3
ASSI {34} (( resid 10 and name HN )) (( resid 20 and name HB1 )) 3.261 1.561 2.901 peak 7165 weight 1.00000E+00 volume 5.39778E+06 ppm1 8.895 ppm2 1.701 !1
ASSI {35} (( resid 21 and name HN )) (( resid 10 and name HN )) 2.989 1.289 1.728 peak 8355 weight 1.00000E+00 volume 1.12575E+07 ppm1 7.614 ppm2 8.898 !1
ASSI {36} (( resid 10 and name HN )) (( resid 40 and name HG11)) 2.821 1.121 4.111 peak 9397 weight 1.00000E+00 volume 1.85853E+07 ppm1 8.881 ppm2 0.672 !2
ASSI {37} (( resid 10 and name HN )) ( resid 8 and name HG2#) 3.817 2.017 2.017 peak 9398 weight 1.00000E+00 volume 4.55060E+06 ppm1 8.875 ppm2 -0.426
ASSI {38} (( resid 22 and name HN )) (( resid 10 and name HN )) 3.072 1.372 4.162 peak 9584 weight 1.00000E+00 volume 8.91412E+06 ppm1 8.885 ppm2 6.883 !3
ASSI {39} (( resid 21 and name HN )) (( resid 10 and name HB2 )) 2.986 1.286 3.726 peak 9712 weight 1.00000E+00 volume 1.13428E+07 ppm1 7.612 ppm2 2.519 !3
ASSI {40} (( resid 41 and name HN )) ( resid 11 and name HE# ) 3.463 1.663 1.663 peak 6979 weight 1.00000E+00 volume 6.59210E+06 ppm1 8.583 ppm2 6.495
ASSI {41} (( resid 12 and name HN )) (( resid 11 and name HA )) 2.884 1.084 1.084 peak 7306 weight 1.00000E+00 volume 1.53100E+07 ppm1 9.318 ppm2 5.049
ASSI {42} (( resid 11 and name HN )) (( resid 39 and name HN )) 3.075 1.375 2.635 peak 7426 weight 1.00000E+00 volume 8.83630E+06 ppm1 8.211 ppm2 8.798 !1
ASSI {43} (( resid 39 and name HN )) ( resid 11 and name HD# ) 3.384 1.584 1.584 peak 7431 weight 1.00000E+00 volume 7.96795E+06 ppm1 8.207 ppm2 6.592
ASSI {44} (( resid 39 and name HN )) (( resid 11 and name HB2 )) 3.151 1.451 4.09 peak 7445 weight 1.00000E+00 volume 7.19026E+06 ppm1 8.211 ppm2 3.414 !2
ASSI {45} (( resid 39 and name HN )) (( resid 11 and name HB1 )) 3.176 1.476 4.436 peak 7446 weight 1.00000E+00 volume 6.72146E+06 ppm1 8.210 ppm2 3.060 !2
ASSI {46} (( resid 11 and name HN )) (( resid 12 and name HN )) 3.271 1.471 1.471 peak 8090 weight 1.00000E+00 volume 5.25891E+06 ppm1 8.809 ppm2 9.309
ASSI {47} (( resid 11 and name HN )) (( resid 38 and name HN )) 3.432 1.632 1.632 peak 8093 weight 1.00000E+00 volume 3.55221E+06 ppm1 8.810 ppm2 8.114
ASSI {48} (( resid 11 and name HN )) ( resid 11 and name HE# ) 3.541 1.741 1.741 peak 8096 weight 1.00000E+00 volume 5.50485E+06 ppm1 8.811 ppm2 6.497
ASSI {49} (( resid 11 and name HN )) (( resid 37 and name HA )) 3.277 1.477 1.477 peak 8098 weight 1.00000E+00 volume 5.18806E+06 ppm1 8.810 ppm2 5.250
ASSI {50} (( resid 11 and name HN )) (( resid 20 and name HA )) 3.128 1.428 3.688 peak 8100 weight 1.00000E+00 volume 7.63913E+06 ppm1 8.815 ppm2 4.908 !2
ASSI {51} (( resid 11 and name HN )) (( resid 20 and name HD1 )) 3.296 1.596 4.027 peak 8101 weight 1.00000E+00 volume 4.93516E+06 ppm1 8.804 ppm2 3.443 !2
ASSI {52} (( resid 11 and name HN )) (( resid 78 and name HB1 )) 2.886 1.186 5.486 peak 8104 weight 1.00000E+00 volume 1.52252E+07 ppm1 8.814 ppm2 2.514 !2
ASSI {53} ( resid 34 and name HD1#) (( resid 11 and name HN )) 3.676 1.876 1.876 peak 8106 weight 1.00000E+00 volume 6.11979E+06 ppm1 8.813 ppm2 0.828
ASSI {54} (( resid 11 and name HN )) ( resid 40 and name HD1#) 3.939 2.139 2.139 peak 8109 weight 1.00000E+00 volume 3.55555E+06 ppm1 8.804 ppm2 -0.572
ASSI {55} (( resid 21 and name HN )) (( resid 11 and name HA )) 3.211 1.511 2.711 peak 8361 weight 1.00000E+00 volume 6.12988E+06 ppm1 7.616 ppm2 5.040 !2
ASSI {56} (( resid 21 and name HN )) (( resid 11 and name HB2 )) 3.121 1.421 4.451 peak 8367 weight 1.00000E+00 volume 7.77791E+06 ppm1 7.605 ppm2 3.425 !2
ASSI {57} (( resid 13 and name HN )) (( resid 11 and name HB2 )) 3.166 1.366 1.366 peak 8808 weight 1.00000E+00 volume 6.89786E+06 ppm1 7.984 ppm2 3.427
ASSI {58} (( resid 13 and name HN )) (( resid 11 and name HB1 )) 3.178 1.377 1.377 peak 8809 weight 1.00000E+00 volume 6.69147E+06 ppm1 7.984 ppm2 3.060
ASSI {59} (( resid 16 and name HN )) (( resid 11 and name HB1 )) 3.155 1.455 2.175 peak 9585 weight 1.00000E+00 volume 7.10994E+06 ppm1 7.877 ppm2 3.065 !1
ASSI {60} (( resid 20 and name HN )) (( resid 11 and name HA )) 3.12 1.32 1.32 peak 9616 weight 1.00000E+00 volume 7.81279E+06 ppm1 8.539 ppm2 5.044
ASSI {61} (( resid 11 and name HN )) (( resid 15 and name HN )) 3.323 1.623 4.593 peak 9822 weight 1.00000E+00 volume 4.62155E+06 ppm1 9.281 ppm2 8.826 !2
ASSI {62} (( resid 34 and name HN )) (( resid 12 and name HG1 )) 3.144 1.444 2.845 peak 6619 weight 1.00000E+00 volume 7.29915E+06 ppm1 7.366 ppm2 2.577 !1
ASSI {63} (( resid 12 and name HN )) (( resid 18 and name HN )) 3.245 1.545 3.735 peak 7298 weight 1.00000E+00 volume 5.62411E+06 ppm1 9.311 ppm2 8.842 !2
ASSI {64} (( resid 12 and name HN )) (( resid 19 and name HN )) 3.36 1.56 1.56 peak 7299 weight 1.00000E+00 volume 4.22072E+06 ppm1 9.315 ppm2 8.733
ASSI {65} (( resid 12 and name HN )) (( resid 20 and name HN )) 3.247 1.547 1.867 peak 7301 weight 1.00000E+00 volume 5.58989E+06 ppm1 9.313 ppm2 8.553 !1
ASSI {66} (( resid 12 and name HN )) (( resid 37 and name HA )) 3.288 1.488 1.488 peak 7304 weight 1.00000E+00 volume 5.03820E+06 ppm1 9.322 ppm2 5.245
ASSI {67} (( resid 12 and name HN )) (( resid 20 and name HB1 )) 3.261 1.462 1.462 peak 7321 weight 1.00000E+00 volume 5.38747E+06 ppm1 9.303 ppm2 1.731
ASSI {68} (( resid 12 and name HN )) ( resid 18 and name HG1#) 3.15 1.35 1.35 peak 7323 weight 1.00000E+00 volume 2.15849E+07 ppm1 9.315 ppm2 0.926
ASSI {69} ( resid 34 and name HD1#) (( resid 12 and name HN )) 3.792 1.992 1.992 peak 7324 weight 1.00000E+00 volume 4.79129E+06 ppm1 9.317 ppm2 0.816
ASSI {70} (( resid 39 and name HN )) (( resid 12 and name HA )) 3.042 1.342 4.222 peak 7438 weight 1.00000E+00 volume 9.66930E+06 ppm1 8.215 ppm2 4.869 !2
ASSI {71} (( resid 35 and name HN )) (( resid 12 and name HG1 )) 3.345 1.645 2.565 peak 7917 weight 1.00000E+00 volume 4.37364E+06 ppm1 9.136 ppm2 2.580 !2
ASSI {72} (( resid 36 and name HN )) (( resid 12 and name HG1 )) 3.306 1.606 2.326 peak 8657 weight 1.00000E+00 volume 4.81872E+06 ppm1 7.907 ppm2 2.597 !1
ASSI {73} (( resid 36 and name HN )) (( resid 12 and name HB1 )) 3.455 1.755 2.355 peak 8660 weight 1.00000E+00 volume 3.35814E+06 ppm1 7.904 ppm2 2.208 !1
ASSI {74} (( resid 12 and name HN )) (( resid 13 and name HN )) 2.878 1.078 1.078 peak 8806 weight 1.00000E+00 volume 1.56314E+07 ppm1 7.984 ppm2 9.315
ASSI {75} (( resid 12 and name HG2 )) (( resid 13 and name HN )) 3.261 1.561 2.052 peak 8813 weight 1.00000E+00 volume 5.38689E+06 ppm1 7.972 ppm2 2.450 !1
ASSI {76} (( resid 12 and name HN )) (( resid 12 and name HA )) 3.181 1.381 1.381 peak 9593 weight 1.00000E+00 volume 6.64381E+06 ppm1 9.318 ppm2 4.856
ASSI {77} (( resid 13 and name HN )) (( resid 17 and name HN )) 3.257 1.557 1.917 peak 6933 weight 1.00000E+00 volume 5.44769E+06 ppm1 6.157 ppm2 7.978 !1
ASSI {78} (( resid 13 and name HB2 )) (( resid 17 and name HN )) 2.855 1.155 1.545 peak 6958 weight 1.00000E+00 volume 1.67351E+07 ppm1 6.162 ppm2 2.850 !1
ASSI {79} (( resid 13 and name HN )) (( resid 16 and name HN )) 3.034 1.334 3.304 peak 7187 weight 1.00000E+00 volume 9.89075E+06 ppm1 7.872 ppm2 7.971 !2
ASSI {80} (( resid 13 and name HN )) (( resid 39 and name HN )) 3.061 1.361 3.761 peak 7425 weight 1.00000E+00 volume 9.17496E+06 ppm1 8.207 ppm2 7.998 !2
ASSI {81} (( resid 14 and name HN )) (( resid 13 and name HN )) 3.0 1.2 1.2 peak 7505 weight 1.00000E+00 volume 1.08896E+07 ppm1 8.710 ppm2 7.986
ASSI {82} (( resid 14 and name HN )) (( resid 13 and name HA )) 2.601 0.8015 0.8015 peak 7508 weight 1.00000E+00 volume 3.85218E+07 ppm1 8.707 ppm2 5.290
ASSI {83} (( resid 13 and name HA )) (( resid 70 and name HN )) 3.202 1.502 4.402 peak 7961 weight 1.00000E+00 volume 6.27420E+06 ppm1 8.593 ppm2 5.276 !2
ASSI {84} (( resid 38 and name HN )) (( resid 13 and name HN )) 3.093 1.393 1.842 peak 8804 weight 1.00000E+00 volume 8.41920E+06 ppm1 7.978 ppm2 8.088 !1
ASSI {85} (( resid 13 and name HA )) (( resid 13 and name HN )) 2.934 1.134 1.134 peak 8807 weight 1.00000E+00 volume 1.31888E+07 ppm1 7.979 ppm2 5.285
ASSI {86} (( resid 13 and name HN )) (( resid 13 and name HB2 )) 2.693 0.8935 0.8935 peak 8811 weight 1.00000E+00 volume 2.80918E+07 ppm1 7.984 ppm2 2.850
ASSI {87} (( resid 13 and name HN )) ( resid 18 and name HG2#) 3.146 1.346 1.346 peak 8818 weight 1.00000E+00 volume 2.18483E+07 ppm1 7.982 ppm2 0.943
ASSI {88} ( resid 14 and name HD# ) (( resid 17 and name HN )) 3.104 1.404 3.374 peak 6970 weight 1.00000E+00 volume 8.14780E+06 ppm1 6.154 ppm2 1.690 !2
OR {88} (( resid 14 and name HB1 )) (( resid 17 and name HN ))
ASSI {89} (( resid 14 and name HN )) (( resid 15 and name HN )) 3.171 1.372 1.372 peak 7504 weight 1.00000E+00 volume 6.79909E+06 ppm1 8.711 ppm2 9.253
ASSI {90} (( resid 14 and name HN )) (( resid 17 and name HN )) 3.288 1.588 2.428 peak 7507 weight 1.00000E+00 volume 5.04904E+06 ppm1 8.695 ppm2 6.152 !1
ASSI {91} (( resid 14 and name HN )) (( resid 14 and name HA )) 2.855 1.055 1.055 peak 7519 weight 1.00000E+00 volume 1.67542E+07 ppm1 8.704 ppm2 3.944
ASSI {92} (( resid 14 and name HN )) (( resid 14 and name HB1 )) 2.578 0.778 0.778 peak 7527 weight 1.00000E+00 volume 4.18546E+07 ppm1 8.706 ppm2 1.664
ASSI {93} (( resid 14 and name HN )) (( resid 14 and name HG1 )) 2.72 0.9205 0.9205 peak 7529 weight 1.00000E+00 volume 2.56744E+07 ppm1 8.709 ppm2 1.436
ASSI {94} (( resid 14 and name HN )) ( resid 18 and name HG2#) 3.577 1.877 3.857 peak 7530 weight 1.00000E+00 volume 7.60971E+06 ppm1 8.703 ppm2 0.944 !3
ASSI {95} ( resid 14 and name HD# ) (( resid 15 and name HN )) 3.226 1.426 1.426 peak 7559 weight 1.00000E+00 volume 5.89862E+06 ppm1 9.274 ppm2 1.673
OR {95} (( resid 14 and name HB1 )) (( resid 15 and name HN ))
ASSI {96} (( resid 39 and name HN )) (( resid 14 and name HA )) 3.175 1.374 1.374 peak 9407 weight 1.00000E+00 volume 6.74982E+06 ppm1 8.206 ppm2 3.922
ASSI {97} (( resid 14 and name HB1 )) (( resid 70 and name HN )) 3.232 1.432 1.432 peak 9444 weight 1.00000E+00 volume 5.81070E+06 ppm1 8.604 ppm2 1.656
ASSI {98} (( resid 15 and name HN )) (( resid 15 and name HB2 )) 3.439 1.639 1.639 peak 7557 weight 1.00000E+00 volume 3.48636E+06 ppm1 9.268 ppm2 2.819
ASSI {99} (( resid 69 and name HN )) (( resid 15 and name HN )) 3.21 1.51 1.999 peak 9213 weight 1.00000E+00 volume 6.15378E+06 ppm1 6.919 ppm2 9.268 !1
ASSI {100} (( resid 17 and name HN )) (( resid 15 and name HB1 )) 2.88 1.18 2.44 peak 9384 weight 1.00000E+00 volume 1.55168E+07 ppm1 6.171 ppm2 2.552 !2
ASSI {101} (( resid 16 and name HN )) (( resid 17 and name HN )) 2.858 1.058 1.058 peak 6934 weight 1.00000E+00 volume 1.65978E+07 ppm1 6.166 ppm2 7.872
ASSI {102} (( resid 17 and name HN )) ( resid 16 and name HD# ) 3.361 1.561 1.561 peak 6941 weight 1.00000E+00 volume 8.42020E+06 ppm1 6.162 ppm2 6.639
ASSI {103} (( resid 16 and name HN )) ( resid 16 and name HD# ) 3.379 1.579 1.579 peak 7190 weight 1.00000E+00 volume 8.04078E+06 ppm1 7.870 ppm2 6.639
ASSI {104} (( resid 16 and name HN )) (( resid 39 and name HB1 )) 3.198 1.498 3.128 peak 7196 weight 1.00000E+00 volume 6.35302E+06 ppm1 7.872 ppm2 3.737 !2
ASSI {105} (( resid 16 and name HN )) (( resid 68 and name HA )) 3.174 1.374 1.374 peak 7197 weight 1.00000E+00 volume 6.76854E+06 ppm1 7.862 ppm2 3.620
ASSI {106} (( resid 16 and name HN )) (( resid 16 and name HB1 )) 3.096 1.296 1.296 peak 7200 weight 1.00000E+00 volume 8.32006E+06 ppm1 7.876 ppm2 2.969
ASSI {107} (( resid 17 and name HE22)) (( resid 17 and name HA )) 3.244 1.544 3.474 peak 6501 weight 1.00000E+00 volume 5.62937E+06 ppm1 6.905 ppm2 4.582 !2
ASSI {108} (( resid 18 and name HN )) (( resid 17 and name HN )) 3.204 1.404 1.404 peak 6936 weight 1.00000E+00 volume 6.24748E+06 ppm1 6.166 ppm2 8.855
ASSI {109} (( resid 17 and name HG2 )) (( resid 17 and name HN )) 2.884 1.084 1.084 peak 6964 weight 1.00000E+00 volume 1.53089E+07 ppm1 6.162 ppm2 2.381
ASSI {110} (( resid 17 and name HN )) ( resid 18 and name HG2#) 3.605 1.905 2.465 peak 6977 weight 1.00000E+00 volume 7.16055E+06 ppm1 6.164 ppm2 0.951 !1
ASSI {111} (( resid 18 and name HN )) (( resid 17 and name HA )) 2.578 0.7775 0.7775 peak 7762 weight 1.00000E+00 volume 4.18668E+07 ppm1 8.852 ppm2 4.580
ASSI {112} (( resid 18 and name HN )) (( resid 17 and name HG2 )) 3.175 1.374 1.374 peak 7767 weight 1.00000E+00 volume 6.74229E+06 ppm1 8.859 ppm2 2.392
ASSI {113} (( resid 18 and name HN )) (( resid 17 and name HG1 )) 2.961 1.161 1.161 peak 7769 weight 1.00000E+00 volume 1.21826E+07 ppm1 8.856 ppm2 2.250
ASSI {114} (( resid 19 and name HN )) (( resid 17 and name HA )) 3.09 1.39 2.95 peak 7801 weight 1.00000E+00 volume 8.47232E+06 ppm1 8.733 ppm2 4.578 !1
ASSI {115} (( resid 17 and name HE22)) (( resid 17 and name HN )) 3.343 1.643 2.072 peak 9353 weight 1.00000E+00 volume 4.40184E+06 ppm1 6.911 ppm2 6.153 !1
ASSI {116} (( resid 17 and name HE21)) (( resid 17 and name HA )) 3.295 1.595 2.734 peak 9354 weight 1.00000E+00 volume 4.95818E+06 ppm1 7.279 ppm2 4.575 !1
ASSI {117} (( resid 18 and name HN )) ( resid 18 and name HG2#) 2.913 1.113 1.113 peak 7772 weight 1.00000E+00 volume 4.22218E+07 ppm1 8.852 ppm2 0.947
ASSI {118} (( resid 18 and name HN )) (( resid 19 and name HN )) 2.774 1.074 1.824 peak 7798 weight 1.00000E+00 volume 2.15860E+07 ppm1 8.727 ppm2 8.852 !1
ASSI {119} ( resid 18 and name HG1#) (( resid 19 and name HN )) 3.181 1.481 1.821 peak 7810 weight 1.00000E+00 volume 1.99341E+07 ppm1 8.732 ppm2 0.936 !1
ASSI {120} (( resid 19 and name HN )) (( resid 19 and name HA )) 2.945 1.145 1.145 peak 7802 weight 1.00000E+00 volume 1.27767E+07 ppm1 8.728 ppm2 3.625
ASSI {121} (( resid 19 and name HN )) (( resid 19 and name HD1 )) 3.052 1.352 1.842 peak 7804 weight 1.00000E+00 volume 9.39994E+06 ppm1 8.728 ppm2 2.916 !1
ASSI {122} (( resid 34 and name HG )) (( resid 19 and name HN )) 2.947 1.247 4.227 peak 7809 weight 1.00000E+00 volume 1.27177E+07 ppm1 8.721 ppm2 1.638 !2
ASSI {123} (( resid 19 and name HG1 )) (( resid 19 and name HN )) 3.143 1.343 1.343 peak 7811 weight 1.00000E+00 volume 7.34200E+06 ppm1 8.732 ppm2 1.131
ASSI {124} (( resid 21 and name HN )) (( resid 19 and name HA )) 2.927 1.227 3.487 peak 8365 weight 1.00000E+00 volume 1.34737E+07 ppm1 7.610 ppm2 3.636 !1
ASSI {125} (( resid 21 and name HN )) (( resid 19 and name HG1 )) 2.976 1.276 3.736 peak 8379 weight 1.00000E+00 volume 1.16486E+07 ppm1 7.606 ppm2 1.121 !3
ASSI {126} (( resid 20 and name HN )) (( resid 19 and name HA )) 2.939 1.139 1.139 peak 9618 weight 1.00000E+00 volume 1.30134E+07 ppm1 8.542 ppm2 3.632
ASSI {127} (( resid 20 and name HN )) (( resid 19 and name HG1 )) 3.212 1.412 1.412 peak 9622 weight 1.00000E+00 volume 6.11633E+06 ppm1 8.538 ppm2 1.114
ASSI {128} ( resid 34 and name HD1#) (( resid 19 and name HN )) 3.684 1.884 1.884 peak 9630 weight 1.00000E+00 volume 6.01679E+06 ppm1 8.737 ppm2 0.835
ASSI {129} (( resid 20 and name HN )) (( resid 20 and name HD2 )) 3.323 1.523 1.523 peak 7731 weight 1.00000E+00 volume 4.62225E+06 ppm1 8.547 ppm2 3.510
ASSI {130} (( resid 21 and name HN )) (( resid 20 and name HA )) 3.027 1.228 1.228 peak 8360 weight 1.00000E+00 volume 1.00669E+07 ppm1 7.612 ppm2 4.904
ASSI {131} (( resid 21 and name HN )) (( resid 20 and name HD2 )) 3.138 1.438 2.237 peak 8366 weight 1.00000E+00 volume 7.45055E+06 ppm1 7.604 ppm2 3.521 !1
ASSI {132} (( resid 21 and name HN )) (( resid 20 and name HG2 )) 2.885 1.185 1.935 peak 8373 weight 1.00000E+00 volume 1.52719E+07 ppm1 7.611 ppm2 2.094 !1
ASSI {133} (( resid 21 and name HN )) (( resid 20 and name HB1 )) 2.889 1.09 1.09 peak 8376 weight 1.00000E+00 volume 1.50561E+07 ppm1 7.613 ppm2 1.729
ASSI {134} (( resid 20 and name HN )) (( resid 20 and name HA )) 3.22 1.42 1.42 peak 9617 weight 1.00000E+00 volume 5.98801E+06 ppm1 8.538 ppm2 4.903
ASSI {135} (( resid 21 and name HN )) (( resid 20 and name HN )) 2.659 0.959 1.938 peak 9711 weight 1.00000E+00 volume 3.15652E+07 ppm1 7.614 ppm2 8.541 !1
ASSI {136} (( resid 22 and name HN )) (( resid 21 and name HN )) 3.034 1.334 1.674 peak 8356 weight 1.00000E+00 volume 9.89562E+06 ppm1 7.608 ppm2 6.881 !1
ASSI {137} (( resid 21 and name HN )) ( resid 33 and name HD# ) 3.38 1.68 2.86 peak 8357 weight 1.00000E+00 volume 8.03742E+06 ppm1 7.611 ppm2 6.991 !2
ASSI {138} (( resid 21 and name HN )) ( resid 21 and name HD# ) 3.422 1.622 1.622 peak 8359 weight 1.00000E+00 volume 7.26307E+06 ppm1 7.615 ppm2 6.315
ASSI {139} (( resid 21 and name HN )) (( resid 21 and name HA )) 3.024 1.224 1.224 peak 8363 weight 1.00000E+00 volume 1.01489E+07 ppm1 7.614 ppm2 4.595
ASSI {140} (( resid 21 and name HN )) (( resid 23 and name HB2 )) 2.993 1.293 4.993 peak 8368 weight 1.00000E+00 volume 1.11215E+07 ppm1 7.616 ppm2 2.829 !2
ASSI {141} ( resid 34 and name HD1#) (( resid 21 and name HN )) 3.468 1.768 2.338 peak 8382 weight 1.00000E+00 volume 9.75211E+06 ppm1 7.610 ppm2 0.820 !1
ASSI {142} (( resid 32 and name HN )) ( resid 21 and name HE# ) 3.542 1.842 4.232 peak 8473 weight 1.00000E+00 volume 5.49350E+06 ppm1 7.699 ppm2 6.413 !1
ASSI {143} (( resid 22 and name HN )) ( resid 21 and name HE# ) 3.297 1.597 3.397 peak 8602 weight 1.00000E+00 volume 9.85402E+06 ppm1 6.866 ppm2 6.433 !2
ASSI {144} (( resid 22 and name HN )) ( resid 21 and name HD# ) 3.176 1.476 1.896 peak 8603 weight 1.00000E+00 volume 1.34529E+07 ppm1 6.868 ppm2 6.332 !1
ASSI {145} (( resid 22 and name HN )) (( resid 21 and name HA )) 2.514 0.7135 0.7135 peak 8607 weight 1.00000E+00 volume 5.29316E+07 ppm1 6.869 ppm2 4.598
ASSI {146} (( resid 41 and name HN )) (( resid 22 and name HA )) 3.37 1.67 4.63 peak 6983 weight 1.00000E+00 volume 4.11765E+06 ppm1 8.578 ppm2 5.123 !3
ASSI {147} (( resid 22 and name HA )) (( resid 23 and name HN )) 2.647 0.8465 0.8465 peak 8218 weight 1.00000E+00 volume 3.29182E+07 ppm1 8.514 ppm2 5.124
ASSI {148} (( resid 22 and name HB2 )) (( resid 23 and name HN )) 2.849 1.149 1.679 peak 8225 weight 1.00000E+00 volume 1.70696E+07 ppm1 8.516 ppm2 2.366 !1
ASSI {149} (( resid 22 and name HB1 )) (( resid 23 and name HN )) 2.856 1.156 1.905 peak 8226 weight 1.00000E+00 volume 1.67088E+07 ppm1 8.517 ppm2 2.251 !1
ASSI {150} (( resid 22 and name HN )) (( resid 23 and name HN )) 3.106 1.306 1.306 peak 8600 weight 1.00000E+00 volume 8.09627E+06 ppm1 6.869 ppm2 8.515
ASSI {151} (( resid 22 and name HA )) (( resid 22 and name HN )) 2.966 1.166 1.166 peak 8605 weight 1.00000E+00 volume 1.20254E+07 ppm1 6.874 ppm2 5.122
ASSI {152} (( resid 22 and name HN )) (( resid 22 and name HB1 )) 2.884 1.084 1.084 peak 8612 weight 1.00000E+00 volume 1.53002E+07 ppm1 6.866 ppm2 2.253
ASSI {153} (( resid 22 and name HN )) (( resid 22 and name HB2 )) 3.052 1.252 1.252 peak 8613 weight 1.00000E+00 volume 9.39755E+06 ppm1 6.869 ppm2 2.366
ASSI {154} (( resid 23 and name HN )) (( resid 8 and name HN )) 2.923 1.223 4.233 peak 8214 weight 1.00000E+00 volume 1.36431E+07 ppm1 8.515 ppm2 8.296 !3
ASSI {155} (( resid 23 and name HN )) (( resid 23 and name HA )) 2.997 1.197 1.197 peak 8222 weight 1.00000E+00 volume 1.10063E+07 ppm1 8.514 ppm2 4.670
ASSI {156} (( resid 23 and name HN )) (( resid 7 and name HG1 )) 3.159 1.459 2.209 peak 8228 weight 1.00000E+00 volume 7.02959E+06 ppm1 8.506 ppm2 1.179 !1
ASSI {157} (( resid 23 and name HN )) ( resid 8 and name HG2#) 3.356 1.656 2.666 peak 8229 weight 1.00000E+00 volume 1.27685E+07 ppm1 8.517 ppm2 -0.440 !1
ASSI {158} (( resid 25 and name HN )) (( resid 23 and name HA )) 2.788 1.088 3.607 peak 8827 weight 1.00000E+00 volume 2.06426E+07 ppm1 8.184 ppm2 4.660 !2
ASSI {159} (( resid 25 and name HN )) (( resid 23 and name HB2 )) 2.881 1.181 4.311 peak 8832 weight 1.00000E+00 volume 1.54871E+07 ppm1 8.183 ppm2 2.846 !2
ASSI {160} (( resid 23 and name HN )) (( resid 24 and name HN )) 3.075 1.375 1.716 peak 9477 weight 1.00000E+00 volume 8.81342E+06 ppm1 8.431 ppm2 8.529 !1
ASSI {161} (( resid 24 and name HN )) (( resid 23 and name HA )) 2.618 0.818 0.818 peak 9479 weight 1.00000E+00 volume 3.63274E+07 ppm1 8.428 ppm2 4.664
ASSI {162} (( resid 23 and name HB2 )) (( resid 24 and name HN )) 2.981 1.281 1.881 peak 9482 weight 1.00000E+00 volume 1.15154E+07 ppm1 8.426 ppm2 2.844 !1
ASSI {163} (( resid 8 and name HN )) (( resid 24 and name HA )) 3.319 1.519 1.519 peak 7676 weight 1.00000E+00 volume 4.65728E+06 ppm1 8.306 ppm2 5.358
ASSI {164} (( resid 25 and name HN )) (( resid 24 and name HA )) 2.955 1.155 1.155 peak 8825 weight 1.00000E+00 volume 1.24208E+07 ppm1 8.184 ppm2 5.349
ASSI {165} (( resid 25 and name HN )) (( resid 24 and name HB1 )) 3.333 1.534 1.534 peak 8828 weight 1.00000E+00 volume 4.49503E+06 ppm1 8.183 ppm2 3.374
ASSI {166} (( resid 24 and name HN )) (( resid 24 and name HA )) 3.023 1.223 1.223 peak 9478 weight 1.00000E+00 volume 1.02060E+07 ppm1 8.425 ppm2 5.349
ASSI {167} (( resid 24 and name HN )) (( resid 24 and name HB2 )) 3.075 1.276 1.276 peak 9481 weight 1.00000E+00 volume 8.81169E+06 ppm1 8.425 ppm2 2.604
ASSI {168} (( resid 25 and name HN )) (( resid 24 and name HN )) 2.565 0.865 2.195 peak 9488 weight 1.00000E+00 volume 4.38677E+07 ppm1 8.186 ppm2 8.426 !1
ASSI {169} (( resid 25 and name HB2 )) (( resid 26 and name HN )) 2.589 0.889 1.379 peak 7401 weight 1.00000E+00 volume 4.02209E+07 ppm1 8.130 ppm2 3.262 !1
ASSI {170} (( resid 8 and name HN )) (( resid 25 and name HA )) 3.144 1.444 4.614 peak 7679 weight 1.00000E+00 volume 7.31994E+06 ppm1 8.297 ppm2 4.912 !3
ASSI {171} (( resid 25 and name HN )) (( resid 8 and name HN )) 3.087 1.387 2.257 peak 8821 weight 1.00000E+00 volume 8.55701E+06 ppm1 8.191 ppm2 8.295 !1
ASSI {172} (( resid 25 and name HN )) (( resid 47 and name HZ2 )) 3.252 1.452 1.452 peak 8822 weight 1.00000E+00 volume 5.52578E+06 ppm1 8.192 ppm2 7.006
ASSI {173} (( resid 25 and name HN )) (( resid 47 and name HH2 )) 3.051 1.252 1.252 peak 8824 weight 1.00000E+00 volume 9.41652E+06 ppm1 8.184 ppm2 6.705
ASSI {174} (( resid 25 and name HN )) (( resid 25 and name HB2 )) 3.235 1.435 1.435 peak 8829 weight 1.00000E+00 volume 5.76205E+06 ppm1 8.179 ppm2 3.275
ASSI {175} (( resid 25 and name HN )) ( resid 27 and name HB# ) 3.335 1.635 3.455 peak 8831 weight 1.00000E+00 volume 4.48671E+06 ppm1 8.179 ppm2 3.498 !1
ASSI {176} (( resid 25 and name HN )) ( resid 8 and name HG2#) 3.703 1.903 1.903 peak 8836 weight 1.00000E+00 volume 5.78061E+06 ppm1 8.183 ppm2 -0.453
ASSI {177} (( resid 26 and name HA )) (( resid 27 and name HN )) 2.799 0.9985 0.9985 peak 6529 weight 1.00000E+00 volume 1.99614E+07 ppm1 9.460 ppm2 4.863
ASSI {178} (( resid 27 and name HN )) (( resid 26 and name HN )) 3.215 1.415 1.415 peak 7398 weight 1.00000E+00 volume 6.07232E+06 ppm1 8.139 ppm2 9.470
ASSI {179} (( resid 26 and name HA )) (( resid 26 and name HN )) 2.706 0.906 0.906 peak 7400 weight 1.00000E+00 volume 2.68984E+07 ppm1 8.129 ppm2 4.848
ASSI {180} (( resid 26 and name HN )) ( resid 26 and name HB# ) 2.596 0.796 0.796 peak 7405 weight 1.00000E+00 volume 3.92172E+07 ppm1 8.130 ppm2 2.899
ASSI {181} (( resid 83 and name HN )) (( resid 27 and name HN )) 3.354 1.554 1.554 peak 6518 weight 1.00000E+00 volume 4.26923E+06 ppm1 9.461 ppm2 9.700
ASSI {182} (( resid 27 and name HN )) ( resid 55 and name HE# ) 3.602 1.802 1.802 peak 6523 weight 1.00000E+00 volume 4.80217E+06 ppm1 9.461 ppm2 7.369
ASSI {183} (( resid 27 and name HN )) (( resid 55 and name HZ )) 3.28 1.48 1.48 peak 6524 weight 1.00000E+00 volume 5.14850E+06 ppm1 9.452 ppm2 7.173
ASSI {184} (( resid 27 and name HN )) (( resid 27 and name HA )) 3.176 1.377 1.377 peak 6528 weight 1.00000E+00 volume 6.71307E+06 ppm1 9.455 ppm2 5.017
ASSI {185} ( resid 27 and name HB# ) (( resid 27 and name HN )) 3.006 1.206 1.206 peak 6530 weight 1.00000E+00 volume 1.07153E+07 ppm1 9.462 ppm2 3.481
ASSI {186} (( resid 29 and name HB1 )) (( resid 27 and name HN )) 3.233 1.533 4.583 peak 6532 weight 1.00000E+00 volume 5.79622E+06 ppm1 9.463 ppm2 2.974 !1
ASSI {187} (( resid 27 and name HN )) (( resid 28 and name HN )) 3.175 1.375 1.375 peak 9296 weight 1.00000E+00 volume 6.73336E+06 ppm1 9.231 ppm2 9.446
ASSI {188} ( resid 27 and name HB# ) (( resid 28 and name HN )) 3.099 1.299 1.299 peak 9301 weight 1.00000E+00 volume 8.26779E+06 ppm1 9.232 ppm2 3.499
ASSI {189} (( resid 27 and name HN )) ( resid 8 and name HG2#) 3.877 2.177 3.237 peak 9368 weight 1.00000E+00 volume 4.02632E+06 ppm1 9.457 ppm2 -0.433 !1
ASSI {190} (( resid 29 and name HN )) (( resid 28 and name HN )) 2.65 0.85 0.85 peak 7409 weight 1.00000E+00 volume 3.24917E+07 ppm1 7.661 ppm2 9.226
ASSI {191} (( resid 29 and name HN )) ( resid 28 and name HB# ) 2.923 1.123 1.123 peak 7423 weight 1.00000E+00 volume 4.08389E+07 ppm1 7.662 ppm2 1.364
ASSI {192} (( resid 54 and name HN )) (( resid 28 and name HA )) 3.288 1.488 1.488 peak 7849 weight 1.00000E+00 volume 5.03414E+06 ppm1 9.917 ppm2 3.625
ASSI {193} (( resid 54 and name HN )) ( resid 28 and name HB# ) 3.295 1.494 1.494 peak 7862 weight 1.00000E+00 volume 1.48670E+07 ppm1 9.915 ppm2 1.368
ASSI {194} (( resid 55 and name HN )) ( resid 28 and name HB# ) 3.71 2.01 2.67 peak 8167 weight 1.00000E+00 volume 5.69242E+06 ppm1 7.378 ppm2 1.357 !1
ASSI {195} (( resid 28 and name HA )) (( resid 28 and name HN )) 3.002 1.202 1.202 peak 9300 weight 1.00000E+00 volume 1.08365E+07 ppm1 9.232 ppm2 3.629
ASSI {196} (( resid 28 and name HN )) ( resid 28 and name HB# ) 2.853 1.053 1.053 peak 9302 weight 1.00000E+00 volume 5.05155E+07 ppm1 9.231 ppm2 1.367
ASSI {197} (( resid 30 and name HN )) (( resid 29 and name HN )) 2.994 1.194 1.194 peak 7407 weight 1.00000E+00 volume 1.10863E+07 ppm1 7.658 ppm2 8.515
ASSI {198} (( resid 29 and name HA )) (( resid 29 and name HN )) 2.851 1.051 1.051 peak 7412 weight 1.00000E+00 volume 1.69189E+07 ppm1 7.660 ppm2 4.780
ASSI {199} (( resid 82 and name HA )) (( resid 29 and name HN )) 3.213 1.513 1.913 peak 7414 weight 1.00000E+00 volume 6.10993E+06 ppm1 7.662 ppm2 4.297 !1
ASSI {200} (( resid 29 and name HN )) (( resid 53 and name HA )) 3.12 1.42 3.401 peak 7415 weight 1.00000E+00 volume 7.78847E+06 ppm1 7.661 ppm2 3.889 !2
ASSI {201} (( resid 29 and name HB1 )) (( resid 29 and name HN )) 2.92 1.119 1.119 peak 7419 weight 1.00000E+00 volume 1.37612E+07 ppm1 7.662 ppm2 2.978
ASSI {202} (( resid 29 and name HB2 )) (( resid 29 and name HN )) 2.814 1.014 1.014 peak 7421 weight 1.00000E+00 volume 1.90138E+07 ppm1 7.662 ppm2 2.690
ASSI {203} (( resid 31 and name HN )) (( resid 29 and name HA )) 3.064 1.264 1.264 peak 7748 weight 1.00000E+00 volume 9.08812E+06 ppm1 8.828 ppm2 4.776
ASSI {204} (( resid 54 and name HN )) (( resid 29 and name HB2 )) 2.944 1.244 3.163 peak 7855 weight 1.00000E+00 volume 1.28298E+07 ppm1 9.911 ppm2 2.707 !2
ASSI {205} (( resid 30 and name HN )) (( resid 29 and name HA )) 2.772 0.9725 0.9725 peak 9039 weight 1.00000E+00 volume 2.16762E+07 ppm1 8.510 ppm2 4.778
ASSI {206} (( resid 29 and name HB1 )) (( resid 30 and name HN )) 3.205 1.405 1.405 peak 9042 weight 1.00000E+00 volume 6.22791E+06 ppm1 8.514 ppm2 2.981
ASSI {207} (( resid 82 and name HN )) ( resid 30 and name HD# ) 3.703 2.003 2.423 peak 7058 weight 1.00000E+00 volume 3.84931E+06 ppm1 7.551 ppm2 6.845 !1
ASSI {208} (( resid 31 and name HN )) (( resid 30 and name HN )) 2.781 0.9815 0.9815 peak 7741 weight 1.00000E+00 volume 2.10623E+07 ppm1 8.828 ppm2 8.520
ASSI {209} (( resid 31 and name HN )) ( resid 30 and name HD# ) 3.555 1.755 1.755 peak 7743 weight 1.00000E+00 volume 5.33517E+06 ppm1 8.823 ppm2 6.830
ASSI {210} (( resid 31 and name HN )) (( resid 30 and name HA )) 2.975 1.175 1.175 peak 7746 weight 1.00000E+00 volume 1.17202E+07 ppm1 8.827 ppm2 5.050
ASSI {211} (( resid 30 and name HN )) (( resid 32 and name HN )) 3.221 1.421 1.421 peak 8466 weight 1.00000E+00 volume 5.97588E+06 ppm1 7.702 ppm2 8.497
ASSI {212} (( resid 30 and name HN )) (( resid 81 and name HA )) 3.244 1.444 1.444 peak 9041 weight 1.00000E+00 volume 5.64115E+06 ppm1 8.512 ppm2 3.837
ASSI {213} (( resid 82 and name HN )) ( resid 30 and name HE# ) 3.706 1.906 1.906 peak 9575 weight 1.00000E+00 volume 3.82663E+06 ppm1 7.554 ppm2 6.111
ASSI {214} (( resid 32 and name HN )) (( resid 30 and name HA )) 3.095 1.295 1.295 peak 9716 weight 1.00000E+00 volume 8.35105E+06 ppm1 7.703 ppm2 5.032
ASSI {215} (( resid 31 and name HN )) (( resid 31 and name HB2 )) 2.769 0.9695 0.9695 peak 7754 weight 1.00000E+00 volume 2.18721E+07 ppm1 8.824 ppm2 3.080
ASSI {216} (( resid 31 and name HN )) (( resid 33 and name HB1 )) 3.116 1.416 4.766 peak 7756 weight 1.00000E+00 volume 7.89788E+06 ppm1 8.828 ppm2 2.543 !2
ASSI {217} (( resid 31 and name HN )) (( resid 31 and name HD2 )) 3.185 1.385 1.385 peak 8095 weight 1.00000E+00 volume 6.56983E+06 ppm1 8.817 ppm2 7.115
ASSI {218} (( resid 31 and name HN )) (( resid 32 and name HN )) 2.803 1.002 1.002 peak 8467 weight 1.00000E+00 volume 1.96869E+07 ppm1 7.704 ppm2 8.827
ASSI {219} (( resid 31 and name HN )) ( resid 32 and name HG2#) 3.607 1.907 2.497 peak 9438 weight 1.00000E+00 volume 7.13139E+06 ppm1 8.827 ppm2 0.570 !1
ASSI {220} (( resid 31 and name HN )) ( resid 33 and name HD# ) 3.394 1.694 4.004 peak 9663 weight 1.00000E+00 volume 7.77420E+06 ppm1 8.809 ppm2 7.010 !2
ASSI {221} (( resid 34 and name HN )) (( resid 32 and name HN )) 3.103 1.303 1.303 peak 6604 weight 1.00000E+00 volume 8.16629E+06 ppm1 7.364 ppm2 7.703
ASSI {222} (( resid 34 and name HN )) (( resid 32 and name HB )) 3.147 1.447 3.198 peak 6615 weight 1.00000E+00 volume 7.24273E+06 ppm1 7.364 ppm2 3.693 !2
ASSI {223} (( resid 32 and name HN )) ( resid 33 and name HD# ) 3.685 1.885 1.885 peak 8472 weight 1.00000E+00 volume 4.00481E+06 ppm1 7.695 ppm2 6.984
ASSI {224} (( resid 32 and name HN )) ( resid 32 and name HG2#) 2.829 1.029 1.029 peak 8480 weight 1.00000E+00 volume 5.43500E+07 ppm1 7.705 ppm2 0.560
ASSI {225} (( resid 32 and name HN )) (( resid 32 and name HB )) 2.58 0.78 0.78 peak 9718 weight 1.00000E+00 volume 4.15527E+07 ppm1 7.708 ppm2 3.704
ASSI {226} (( resid 34 and name HN )) (( resid 33 and name HB2 )) 3.102 1.302 1.302 peak 6617 weight 1.00000E+00 volume 8.19089E+06 ppm1 7.365 ppm2 3.180
ASSI {227} (( resid 38 and name HN )) (( resid 34 and name HG )) 3.163 1.463 4.413 peak 6477 weight 1.00000E+00 volume 6.95061E+06 ppm1 8.100 ppm2 1.648 !2
ASSI {228} ( resid 34 and name HD2#) (( resid 38 and name HN )) 3.838 2.138 2.558 peak 6480 weight 1.00000E+00 volume 4.35869E+06 ppm1 8.098 ppm2 0.653 !1
ASSI {229} (( resid 36 and name HN )) (( resid 34 and name HN )) 3.312 1.612 3.813 peak 6605 weight 1.00000E+00 volume 4.73432E+06 ppm1 7.371 ppm2 7.892 !2
ASSI {230} (( resid 34 and name HN )) (( resid 35 and name HN )) 3.34 1.54 1.54 peak 6606 weight 1.00000E+00 volume 4.42378E+06 ppm1 7.357 ppm2 9.138
ASSI {231} (( resid 34 and name HN )) (( resid 81 and name HA )) 3.402 1.702 4.592 peak 6616 weight 1.00000E+00 volume 3.81083E+06 ppm1 7.371 ppm2 3.826 !3
ASSI {232} (( resid 34 and name HN )) (( resid 34 and name HG )) 3.017 1.317 1.747 peak 6621 weight 1.00000E+00 volume 1.03770E+07 ppm1 7.363 ppm2 1.640 !1
ASSI {233} (( resid 34 and name HN )) (( resid 34 and name HB1 )) 3.027 1.227 1.227 peak 6622 weight 1.00000E+00 volume 1.01010E+07 ppm1 7.364 ppm2 1.591
ASSI {234} (( resid 34 and name HN )) ( resid 34 and name HD1#) 4.029 2.229 2.229 peak 6623 weight 1.00000E+00 volume 2.98815E+06 ppm1 7.364 ppm2 0.831
ASSI {235} (( resid 34 and name HN )) ( resid 34 and name HD2#) 3.336 1.536 1.536 peak 6624 weight 1.00000E+00 volume 1.34401E+07 ppm1 7.364 ppm2 0.640
ASSI {236} (( resid 35 and name HN )) (( resid 34 and name HB1 )) 2.787 1.087 1.517 peak 7919 weight 1.00000E+00 volume 2.07429E+07 ppm1 9.143 ppm2 1.591 !1
ASSI {237} (( resid 35 and name HN )) (( resid 34 and name HG )) 2.897 1.197 1.998 peak 7920 weight 1.00000E+00 volume 1.47225E+07 ppm1 9.142 ppm2 1.640 !1
ASSI {238} ( resid 34 and name HD1#) (( resid 35 and name HN )) 3.591 1.792 1.792 peak 7921 weight 1.00000E+00 volume 7.37467E+06 ppm1 9.132 ppm2 0.839
ASSI {239} ( resid 34 and name HD2#) (( resid 35 and name HN )) 3.748 1.948 1.948 peak 7922 weight 1.00000E+00 volume 5.25837E+06 ppm1 9.139 ppm2 0.644
ASSI {240} (( resid 36 and name HN )) (( resid 34 and name HG )) 2.584 0.884 4.394 peak 8663 weight 1.00000E+00 volume 4.09549E+07 ppm1 7.905 ppm2 1.627 !3
ASSI {241} (( resid 36 and name HN )) ( resid 34 and name HD1#) 3.582 1.882 2.302 peak 8664 weight 1.00000E+00 volume 7.54229E+06 ppm1 7.901 ppm2 0.821 !1
ASSI {242} ( resid 34 and name HD1#) (( resid 37 and name HN )) 3.783 2.083 2.543 peak 9798 weight 1.00000E+00 volume 4.88639E+06 ppm1 9.852 ppm2 0.835 !1
ASSI {243} (( resid 35 and name HN )) (( resid 35 and name HA )) 2.829 1.029 1.029 peak 7915 weight 1.00000E+00 volume 1.81796E+07 ppm1 9.141 ppm2 4.676
ASSI {244} (( resid 35 and name HN )) ( resid 35 and name HB# ) 2.684 0.884 0.884 peak 7916 weight 1.00000E+00 volume 2.89758E+07 ppm1 9.143 ppm2 3.951
ASSI {245} (( resid 36 and name HN )) (( resid 35 and name HN )) 2.524 0.724 0.724 peak 8648 weight 1.00000E+00 volume 5.09025E+07 ppm1 7.905 ppm2 9.142
ASSI {246} (( resid 36 and name HN )) ( resid 35 and name HB# ) 2.829 1.029 1.029 peak 8655 weight 1.00000E+00 volume 1.81305E+07 ppm1 7.900 ppm2 3.953
ASSI {247} (( resid 38 and name HN )) (( resid 36 and name HA )) 3.29 1.59 3.23 peak 6467 weight 1.00000E+00 volume 5.01121E+06 ppm1 8.099 ppm2 4.812 !2
ASSI {248} (( resid 36 and name HN )) (( resid 37 and name HA )) 3.357 1.657 2.237 peak 8651 weight 1.00000E+00 volume 4.25527E+06 ppm1 7.897 ppm2 5.266 !1
ASSI {249} (( resid 36 and name HB1 )) (( resid 78 and name HN )) 2.894 1.194 4.874 peak 9342 weight 1.00000E+00 volume 1.48797E+07 ppm1 7.705 ppm2 1.689 !3
ASSI {250} (( resid 80 and name HN )) (( resid 36 and name HA )) 3.046 1.246 1.246 peak 9558 weight 1.00000E+00 volume 9.57264E+06 ppm1 7.477 ppm2 4.799
ASSI {251} (( resid 36 and name HN )) (( resid 37 and name HN )) 3.189 1.389 1.389 peak 9725 weight 1.00000E+00 volume 6.49109E+06 ppm1 7.906 ppm2 9.861
ASSI {252} (( resid 38 and name HN )) (( resid 37 and name HA )) 2.747 0.947 0.947 peak 6464 weight 1.00000E+00 volume 2.35366E+07 ppm1 8.099 ppm2 5.250
ASSI {253} (( resid 80 and name HN )) (( resid 37 and name HN )) 3.388 1.587 1.587 peak 6913 weight 1.00000E+00 volume 3.94128E+06 ppm1 7.481 ppm2 9.842
ASSI {254} (( resid 80 and name HN )) (( resid 37 and name HB2 )) 3.189 1.489 3.069 peak 6921 weight 1.00000E+00 volume 6.48028E+06 ppm1 7.487 ppm2 2.634 !2
ASSI {255} (( resid 39 and name HN )) (( resid 37 and name HA )) 2.87 1.17 3.36 peak 7435 weight 1.00000E+00 volume 1.59895E+07 ppm1 8.206 ppm2 5.247 !1
ASSI {256} (( resid 39 and name HN )) (( resid 37 and name HB1 )) 3.093 1.393 4.412 peak 7447 weight 1.00000E+00 volume 8.40959E+06 ppm1 8.211 ppm2 2.770 !2
ASSI {257} (( resid 39 and name HN )) (( resid 37 and name HB2 )) 3.218 1.518 4.658 peak 9602 weight 1.00000E+00 volume 6.01284E+06 ppm1 8.203 ppm2 2.626 !2
ASSI {258} (( resid 37 and name HN )) (( resid 37 and name HA )) 3.118 1.318 1.318 peak 9789 weight 1.00000E+00 volume 7.85775E+06 ppm1 9.852 ppm2 5.237
ASSI {259} (( resid 78 and name HB1 )) (( resid 37 and name HN )) 3.004 1.204 1.204 peak 9794 weight 1.00000E+00 volume 1.07629E+07 ppm1 9.849 ppm2 2.507
ASSI {260} (( resid 37 and name HN )) (( resid 80 and name HG )) 2.97 1.27 1.78 peak 9796 weight 1.00000E+00 volume 1.18849E+07 ppm1 9.853 ppm2 1.760 !1
ASSI {261} (( resid 38 and name HN )) (( resid 78 and name HB1 )) 2.995 1.295 2.145 peak 6473 weight 1.00000E+00 volume 1.10376E+07 ppm1 8.102 ppm2 2.499 !1
ASSI {262} (( resid 38 and name HN )) (( resid 39 and name HN )) 2.688 0.988 1.618 peak 7424 weight 1.00000E+00 volume 2.86178E+07 ppm1 8.205 ppm2 8.095 !1
ASSI {263} (( resid 70 and name HN )) (( resid 38 and name HB1 )) 3.109 1.309 1.309 peak 7964 weight 1.00000E+00 volume 8.04213E+06 ppm1 8.601 ppm2 2.329
ASSI {264} (( resid 72 and name HN )) (( resid 38 and name HB1 )) 3.217 1.517 4.617 peak 8457 weight 1.00000E+00 volume 6.03601E+06 ppm1 7.997 ppm2 2.321 !3
ASSI {265} (( resid 71 and name HN )) (( resid 38 and name HB1 )) 3.264 1.564 3.654 peak 9400 weight 1.00000E+00 volume 5.36056E+06 ppm1 8.523 ppm2 2.322 !3
ASSI {266} (( resid 41 and name HN )) (( resid 39 and name HN )) 3.202 1.502 5.082 peak 7428 weight 1.00000E+00 volume 6.27693E+06 ppm1 8.210 ppm2 8.568 !2
ASSI {267} (( resid 39 and name HN )) (( resid 40 and name HN )) 3.295 1.494 1.494 peak 7430 weight 1.00000E+00 volume 4.95260E+06 ppm1 8.212 ppm2 8.946
ASSI {268} (( resid 39 and name HN )) (( resid 39 and name HA )) 2.997 1.197 1.197 peak 7437 weight 1.00000E+00 volume 1.10000E+07 ppm1 8.210 ppm2 4.955
ASSI {269} (( resid 39 and name HB2 )) (( resid 39 and name HN )) 3.189 1.389 1.389 peak 7440 weight 1.00000E+00 volume 6.48254E+06 ppm1 8.202 ppm2 4.311
ASSI {270} (( resid 39 and name HB1 )) (( resid 39 and name HN )) 3.128 1.329 1.329 peak 7443 weight 1.00000E+00 volume 7.63258E+06 ppm1 8.204 ppm2 3.757
ASSI {271} (( resid 39 and name HN )) (( resid 68 and name HA )) 3.197 1.497 3.567 peak 7444 weight 1.00000E+00 volume 6.36767E+06 ppm1 8.208 ppm2 3.625 !1
ASSI {272} (( resid 78 and name HB1 )) (( resid 39 and name HN )) 2.859 1.159 3.919 peak 7449 weight 1.00000E+00 volume 1.65125E+07 ppm1 8.206 ppm2 2.506 !3
ASSI {273} ( resid 80 and name HD1#) (( resid 39 and name HN )) 3.69 1.99 2.43 peak 7455 weight 1.00000E+00 volume 5.94116E+06 ppm1 8.208 ppm2 0.863 !1
ASSI {274} (( resid 40 and name HN )) (( resid 39 and name HA )) 2.937 1.137 1.137 peak 8077 weight 1.00000E+00 volume 1.31030E+07 ppm1 8.942 ppm2 4.954
ASSI {275} (( resid 39 and name HB2 )) (( resid 40 and name HN )) 3.216 1.416 1.416 peak 8079 weight 1.00000E+00 volume 6.06658E+06 ppm1 8.952 ppm2 4.317
ASSI {276} (( resid 69 and name HN )) (( resid 39 and name HB1 )) 3.056 1.256 1.256 peak 9222 weight 1.00000E+00 volume 9.30481E+06 ppm1 6.925 ppm2 3.740
ASSI {277} (( resid 39 and name HB1 )) (( resid 40 and name HN )) 3.029 1.229 1.229 peak 9456 weight 1.00000E+00 volume 1.00399E+07 ppm1 8.952 ppm2 3.760
ASSI {278} (( resid 69 and name HN )) (( resid 39 and name HA )) 3.181 1.481 1.881 peak 9498 weight 1.00000E+00 volume 6.62856E+06 ppm1 6.919 ppm2 4.945 !1
ASSI {279} (( resid 67 and name HN )) (( resid 39 and name HB1 )) 3.285 1.585 2.425 peak 9813 weight 1.00000E+00 volume 5.08184E+06 ppm1 9.138 ppm2 3.762 !1
ASSI {280} (( resid 41 and name HN )) (( resid 40 and name HA )) 2.863 1.063 1.063 peak 6981 weight 1.00000E+00 volume 1.63286E+07 ppm1 8.583 ppm2 5.329
ASSI {281} (( resid 41 and name HN )) ( resid 40 and name HG2#) 3.151 1.351 1.351 peak 6991 weight 1.00000E+00 volume 2.15363E+07 ppm1 8.586 ppm2 0.271
ASSI {282} (( resid 42 and name HN )) ( resid 40 and name HG2#) 3.612 1.812 1.812 peak 7910 weight 1.00000E+00 volume 7.04484E+06 ppm1 9.265 ppm2 0.260
ASSI {283} (( resid 73 and name HN )) (( resid 40 and name HN )) 3.111 1.411 3.611 peak 8074 weight 1.00000E+00 volume 8.01476E+06 ppm1 8.950 ppm2 7.240 !2
ASSI {284} (( resid 40 and name HA )) (( resid 40 and name HN )) 3.34 1.54 1.54 peak 9660 weight 1.00000E+00 volume 4.42504E+06 ppm1 8.938 ppm2 5.336
ASSI {285} (( resid 40 and name HN )) ( resid 40 and name HG2#) 3.644 1.845 1.845 peak 9662 weight 1.00000E+00 volume 6.55947E+06 ppm1 8.940 ppm2 0.270
ASSI {286} (( resid 69 and name HN )) (( resid 40 and name HB )) 3.222 1.522 4.672 peak 9787 weight 1.00000E+00 volume 5.95889E+06 ppm1 6.928 ppm2 1.162 !3
ASSI {287} (( resid 41 and name HN )) (( resid 9 and name HB )) 3.111 1.411 1.881 peak 6985 weight 1.00000E+00 volume 8.00985E+06 ppm1 8.587 ppm2 3.614 !1
ASSI {288} (( resid 41 and name HN )) (( resid 41 and name HB1 )) 3.097 1.297 1.297 peak 6986 weight 1.00000E+00 volume 8.30829E+06 ppm1 8.587 ppm2 1.761
ASSI {289} (( resid 41 and name HN )) ( resid 42 and name HG2#) 3.508 1.708 1.708 peak 6990 weight 1.00000E+00 volume 8.89926E+06 ppm1 8.581 ppm2 0.736
ASSI {290} (( resid 66 and name HN )) (( resid 41 and name HE1 )) 3.208 1.508 4.098 peak 7142 weight 1.00000E+00 volume 6.17940E+06 ppm1 8.338 ppm2 1.719 !3
ASSI {291} (( resid 41 and name HN )) (( resid 42 and name HN )) 3.126 1.326 1.326 peak 7892 weight 1.00000E+00 volume 7.67528E+06 ppm1 9.279 ppm2 8.585
ASSI {292} (( resid 42 and name HN )) (( resid 41 and name HA )) 2.688 0.888 0.888 peak 7894 weight 1.00000E+00 volume 2.85687E+07 ppm1 9.273 ppm2 5.040
ASSI {293} (( resid 41 and name HB1 )) (( resid 42 and name HN )) 3.003 1.204 1.204 peak 7904 weight 1.00000E+00 volume 1.07752E+07 ppm1 9.277 ppm2 1.765
ASSI {294} (( resid 65 and name HN )) ( resid 42 and name HG2#) 3.439 1.639 1.639 peak 6835 weight 1.00000E+00 volume 1.04647E+07 ppm1 8.799 ppm2 0.754
ASSI {295} (( resid 64 and name HN )) (( resid 42 and name HN )) 3.395 1.695 4.285 peak 6876 weight 1.00000E+00 volume 3.87421E+06 ppm1 8.616 ppm2 9.276 !2
ASSI {296} (( resid 66 and name HN )) (( resid 42 and name HN )) 3.38 1.68 2.05 peak 7122 weight 1.00000E+00 volume 4.01884E+06 ppm1 8.336 ppm2 9.271 !1
ASSI {297} (( resid 66 and name HN )) (( resid 42 and name HA )) 2.971 1.271 4.811 peak 7131 weight 1.00000E+00 volume 1.18271E+07 ppm1 8.334 ppm2 4.320 !2
ASSI {298} (( resid 67 and name HN )) ( resid 42 and name HG2#) 3.715 1.915 1.915 peak 7345 weight 1.00000E+00 volume 5.62945E+06 ppm1 9.151 ppm2 0.749
ASSI {299} (( resid 64 and name HE22)) (( resid 42 and name HN )) 3.302 1.602 2.912 peak 7636 weight 1.00000E+00 volume 4.86804E+06 ppm1 6.905 ppm2 9.266 !2
ASSI {300} (( resid 67 and name HN )) (( resid 42 and name HN )) 3.266 1.466 1.466 peak 7889 weight 1.00000E+00 volume 5.33209E+06 ppm1 9.276 ppm2 9.160
ASSI {301} (( resid 42 and name HN )) (( resid 43 and name HN )) 3.196 1.396 1.396 peak 7890 weight 1.00000E+00 volume 6.38066E+06 ppm1 9.282 ppm2 8.992
ASSI {302} (( resid 65 and name HN )) (( resid 42 and name HN )) 3.035 1.235 1.235 peak 7891 weight 1.00000E+00 volume 9.86323E+06 ppm1 9.273 ppm2 8.800
ASSI {303} (( resid 42 and name HN )) (( resid 66 and name HA )) 3.213 1.413 1.413 peak 7896 weight 1.00000E+00 volume 6.10429E+06 ppm1 9.287 ppm2 4.786
ASSI {304} (( resid 42 and name HN )) (( resid 42 and name HA )) 3.186 1.385 1.385 peak 7897 weight 1.00000E+00 volume 6.55876E+06 ppm1 9.281 ppm2 4.334
ASSI {305} (( resid 42 and name HN )) (( resid 64 and name HA )) 3.127 1.427 2.176 peak 7899 weight 1.00000E+00 volume 7.67057E+06 ppm1 9.279 ppm2 4.005 !1
ASSI {306} (( resid 42 and name HN )) (( resid 65 and name HA1 )) 3.39 1.69 2.29 peak 7900 weight 1.00000E+00 volume 3.92063E+06 ppm1 9.279 ppm2 3.887 !1
ASSI {307} (( resid 42 and name HN )) (( resid 7 and name HB1 )) 3.333 1.633 3.873 peak 7905 weight 1.00000E+00 volume 4.50167E+06 ppm1 9.272 ppm2 1.696 !2
ASSI {308} (( resid 42 and name HN )) ( resid 42 and name HG2#) 3.234 1.433 1.433 peak 7908 weight 1.00000E+00 volume 1.73555E+07 ppm1 9.274 ppm2 0.742
ASSI {309} (( resid 42 and name HA )) (( resid 43 and name HN )) 2.804 1.005 1.005 peak 8710 weight 1.00000E+00 volume 1.95970E+07 ppm1 8.998 ppm2 4.329
ASSI {310} ( resid 42 and name HG2#) (( resid 43 and name HN )) 3.691 1.891 1.891 peak 8716 weight 1.00000E+00 volume 5.92939E+06 ppm1 9.004 ppm2 0.746
ASSI {311} (( resid 42 and name HN )) (( resid 43 and name HB1 )) 3.213 1.513 3.493 peak 9440 weight 1.00000E+00 volume 6.10915E+06 ppm1 9.278 ppm2 1.917 !1
ASSI {312} (( resid 44 and name HN )) (( resid 43 and name HN )) 3.22 1.42 1.42 peak 6753 weight 1.00000E+00 volume 5.99175E+06 ppm1 8.617 ppm2 8.980
ASSI {313} (( resid 44 and name HN )) (( resid 43 and name HA )) 2.826 1.026 1.026 peak 6756 weight 1.00000E+00 volume 1.83162E+07 ppm1 8.622 ppm2 4.680
ASSI {314} (( resid 44 and name HN )) (( resid 43 and name HG2 )) 2.905 1.205 1.645 peak 6763 weight 1.00000E+00 volume 1.43959E+07 ppm1 8.622 ppm2 2.073 !1
OR {314} (( resid 44 and name HN )) (( resid 43 and name HB2 ))
ASSI {315} (( resid 43 and name HN )) (( resid 43 and name HA )) 3.044 1.244 1.244 peak 8708 weight 1.00000E+00 volume 9.62311E+06 ppm1 9.001 ppm2 4.687
ASSI {316} (( resid 43 and name HN )) (( resid 7 and name HG1 )) 2.86 1.16 3.76 peak 8715 weight 1.00000E+00 volume 1.64817E+07 ppm1 8.993 ppm2 1.158 !2
ASSI {317} (( resid 7 and name HN )) (( resid 43 and name HN )) 3.187 1.387 1.387 peak 8865 weight 1.00000E+00 volume 6.52153E+06 ppm1 8.544 ppm2 8.992
ASSI {318} (( resid 7 and name HN )) (( resid 43 and name HG2 )) 3.163 1.363 1.363 peak 8875 weight 1.00000E+00 volume 6.96812E+06 ppm1 8.555 ppm2 2.071
OR {318} (( resid 7 and name HN )) (( resid 43 and name HB2 ))
ASSI {319} (( resid 44 and name HN )) (( resid 43 and name HB1 )) 3.252 1.452 1.452 peak 9376 weight 1.00000E+00 volume 5.52688E+06 ppm1 8.619 ppm2 1.928
ASSI {320} (( resid 43 and name HN )) (( resid 43 and name HB1 )) 2.974 1.174 1.174 peak 9487 weight 1.00000E+00 volume 1.17557E+07 ppm1 9.000 ppm2 1.923
ASSI {321} (( resid 65 and name HN )) (( resid 43 and name HN )) 3.188 1.488 2.288 peak 9538 weight 1.00000E+00 volume 6.51800E+06 ppm1 8.810 ppm2 8.978 !1
ASSI {322} (( resid 44 and name HN )) (( resid 45 and name HN )) 3.169 1.369 1.369 peak 6754 weight 1.00000E+00 volume 6.84642E+06 ppm1 8.624 ppm2 7.710
ASSI {323} (( resid 44 and name HN )) (( resid 6 and name HA )) 3.357 1.657 2.117 peak 6755 weight 1.00000E+00 volume 4.24569E+06 ppm1 8.608 ppm2 4.801 !1
ASSI {324} (( resid 44 and name HN )) (( resid 44 and name HA1 )) 2.881 1.081 1.081 peak 6757 weight 1.00000E+00 volume 1.54755E+07 ppm1 8.629 ppm2 4.362
ASSI {325} (( resid 45 and name HN )) (( resid 44 and name HA1 )) 2.889 1.089 1.089 peak 6769 weight 1.00000E+00 volume 1.50961E+07 ppm1 7.729 ppm2 4.358
ASSI {326} (( resid 6 and name HN )) (( resid 44 and name HA1 )) 3.059 1.359 2.96 peak 8561 weight 1.00000E+00 volume 9.21359E+06 ppm1 8.149 ppm2 4.348 !2
ASSI {327} (( resid 44 and name HN )) (( resid 7 and name HN )) 3.036 1.336 2.676 peak 8864 weight 1.00000E+00 volume 9.83376E+06 ppm1 8.553 ppm2 8.627 !2
ASSI {328} (( resid 7 and name HN )) (( resid 44 and name HA1 )) 3.099 1.399 2.779 peak 8872 weight 1.00000E+00 volume 8.26362E+06 ppm1 8.558 ppm2 4.356 !1
ASSI {329} (( resid 64 and name HN )) (( resid 44 and name HA1 )) 3.144 1.444 4.195 peak 9557 weight 1.00000E+00 volume 7.30294E+06 ppm1 8.629 ppm2 4.370 !2
ASSI {330} (( resid 46 and name HN )) (( resid 45 and name HN )) 3.278 1.478 1.478 peak 6540 weight 1.00000E+00 volume 5.17032E+06 ppm1 8.164 ppm2 7.717
ASSI {331} (( resid 46 and name HN )) (( resid 45 and name HA1 )) 2.566 0.7655 0.7655 peak 6547 weight 1.00000E+00 volume 4.37280E+07 ppm1 8.169 ppm2 4.046
ASSI {332} (( resid 45 and name HN )) (( resid 6 and name HA )) 3.185 1.485 2.085 peak 6768 weight 1.00000E+00 volume 6.56273E+06 ppm1 7.730 ppm2 4.817 !1
ASSI {333} (( resid 45 and name HA2 )) (( resid 45 and name HN )) 2.597 0.797 0.797 peak 6772 weight 1.00000E+00 volume 3.91615E+07 ppm1 7.727 ppm2 3.949
ASSI {334} (( resid 45 and name HA1 )) (( resid 45 and name HN )) 2.709 0.909 0.909 peak 6773 weight 1.00000E+00 volume 2.66574E+07 ppm1 7.726 ppm2 4.055
ASSI {335} (( resid 45 and name HN )) (( resid 46 and name HB )) 3.298 1.598 4.168 peak 6774 weight 1.00000E+00 volume 4.90844E+06 ppm1 7.732 ppm2 3.679 !3
ASSI {336} (( resid 64 and name HG2 )) (( resid 45 and name HN )) 3.338 1.538 1.538 peak 6776 weight 1.00000E+00 volume 4.45263E+06 ppm1 7.717 ppm2 2.337
ASSI {337} (( resid 64 and name HB2 )) (( resid 45 and name HN )) 3.153 1.453 2.103 peak 6778 weight 1.00000E+00 volume 7.14056E+06 ppm1 7.726 ppm2 2.142 !1
ASSI {338} (( resid 45 and name HN )) ( resid 6 and name HG2#) 3.634 1.934 2.364 peak 6780 weight 1.00000E+00 volume 6.71461E+06 ppm1 7.720 ppm2 1.033 !1
ASSI {339} (( resid 64 and name HN )) (( resid 45 and name HA1 )) 3.03 1.33 3.411 peak 6882 weight 1.00000E+00 volume 9.99492E+06 ppm1 8.623 ppm2 4.067 !2
ASSI {340} (( resid 45 and name HA1 )) (( resid 6 and name HN )) 2.388 0.688 3.348 peak 8563 weight 1.00000E+00 volume 8.60065E+07 ppm1 8.153 ppm2 4.053 !2
ASSI {341} (( resid 45 and name HA2 )) (( resid 6 and name HN )) 2.505 0.805 4.505 peak 8565 weight 1.00000E+00 volume 5.46923E+07 ppm1 8.151 ppm2 3.956 !2
ASSI {342} (( resid 7 and name HN )) (( resid 45 and name HN )) 3.36 1.66 2.99 peak 9737 weight 1.00000E+00 volume 4.22193E+06 ppm1 8.547 ppm2 7.706 !1
ASSI {343} (( resid 46 and name HN )) (( resid 63 and name HA )) 3.259 1.559 1.979 peak 6542 weight 1.00000E+00 volume 5.42584E+06 ppm1 8.166 ppm2 4.973 !1
ASSI {344} (( resid 46 and name HN )) (( resid 86 and name HB )) 3.09 1.39 1.87 peak 6554 weight 1.00000E+00 volume 8.46753E+06 ppm1 8.163 ppm2 1.523 !1
ASSI {345} (( resid 46 and name HN )) (( resid 88 and name HG )) 3.13 1.43 2.41 peak 6555 weight 1.00000E+00 volume 7.60594E+06 ppm1 8.166 ppm2 1.584 !2
ASSI {346} (( resid 46 and name HN )) ( resid 6 and name HG2#) 3.382 1.582 1.582 peak 6557 weight 1.00000E+00 volume 1.19739E+07 ppm1 8.163 ppm2 1.038
ASSI {347} ( resid 86 and name HG1#) (( resid 46 and name HN )) 3.693 1.893 1.893 peak 6560 weight 1.00000E+00 volume 5.90646E+06 ppm1 8.169 ppm2 0.608
ASSI {348} (( resid 64 and name HN )) (( resid 46 and name HB )) 3.276 1.576 2.826 peak 7996 weight 1.00000E+00 volume 5.20416E+06 ppm1 8.617 ppm2 3.684 !2
ASSI {349} (( resid 48 and name HN )) (( resid 47 and name HN )) 3.32 1.52 1.52 peak 6401 weight 1.00000E+00 volume 4.65047E+06 ppm1 8.604 ppm2 9.586
ASSI {350} (( resid 47 and name HD1 )) (( resid 47 and name HN )) 3.101 1.301 1.301 peak 6403 weight 1.00000E+00 volume 8.21855E+06 ppm1 8.609 ppm2 7.002
OR {350} (( resid 47 and name HZ2 )) (( resid 47 and name HN ))
ASSI {351} (( resid 47 and name HN )) (( resid 63 and name HA )) 2.925 1.225 2.325 peak 6407 weight 1.00000E+00 volume 1.35729E+07 ppm1 8.600 ppm2 4.961 !1
ASSI {352} (( resid 47 and name HB1 )) (( resid 47 and name HN )) 3.046 1.246 1.246 peak 6411 weight 1.00000E+00 volume 9.57975E+06 ppm1 8.595 ppm2 2.961
ASSI {353} ( resid 62 and name HB# ) (( resid 47 and name HN )) 3.107 1.307 1.307 peak 6416 weight 1.00000E+00 volume 8.09235E+06 ppm1 8.604 ppm2 1.386
ASSI {354} ( resid 86 and name HG1#) (( resid 47 and name HN )) 3.496 1.796 2.826 peak 6422 weight 1.00000E+00 volume 9.14995E+06 ppm1 8.599 ppm2 0.628 !1
ASSI {355} (( resid 86 and name HN )) (( resid 47 and name HB1 )) 3.4 1.6 1.6 peak 7111 weight 1.00000E+00 volume 3.82512E+06 ppm1 7.944 ppm2 2.950
ASSI {356} (( resid 47 and name HD1 )) (( resid 8 and name HN )) 3.365 1.565 1.565 peak 7674 weight 1.00000E+00 volume 4.16623E+06 ppm1 8.310 ppm2 7.018
OR {356} (( resid 47 and name HZ2 )) (( resid 8 and name HN ))
ASSI {357} (( resid 8 and name HN )) (( resid 47 and name HH2 )) 3.305 1.505 1.505 peak 7675 weight 1.00000E+00 volume 4.82912E+06 ppm1 8.308 ppm2 6.706
ASSI {358} (( resid 47 and name HE1 )) (( resid 6 and name HA )) 3.235 1.435 1.435 peak 8517 weight 1.00000E+00 volume 5.77213E+06 ppm1 9.529 ppm2 4.803
ASSI {359} (( resid 47 and name HE1 )) (( resid 7 and name HA )) 3.423 1.623 1.623 peak 8518 weight 1.00000E+00 volume 3.62272E+06 ppm1 9.534 ppm2 5.076
ASSI {360} (( resid 47 and name HE1 )) (( resid 7 and name HN )) 3.078 1.278 1.278 peak 8866 weight 1.00000E+00 volume 8.76620E+06 ppm1 8.547 ppm2 9.512
ASSI {361} (( resid 47 and name HD1 )) (( resid 7 and name HN )) 3.189 1.389 1.389 peak 8869 weight 1.00000E+00 volume 6.48185E+06 ppm1 8.543 ppm2 7.001
OR {361} (( resid 47 and name HZ2 )) (( resid 7 and name HN ))
ASSI {362} (( resid 47 and name HN )) ( resid 6 and name HG2#) 3.787 2.087 3.076 peak 9343 weight 1.00000E+00 volume 4.84309E+06 ppm1 8.613 ppm2 1.025 !2
ASSI {363} (( resid 47 and name HE1 )) (( resid 47 and name HN )) 3.177 1.477 2.997 peak 9472 weight 1.00000E+00 volume 6.70166E+06 ppm1 9.538 ppm2 8.595 !2
ASSI {364} (( resid 50 and name HN )) (( resid 48 and name HA )) 3.398 1.698 2.698 peak 6573 weight 1.00000E+00 volume 3.84467E+06 ppm1 8.827 ppm2 5.248 !1
ASSI {365} (( resid 48 and name HN )) (( resid 86 and name HN )) 3.373 1.573 1.573 peak 7939 weight 1.00000E+00 volume 4.08873E+06 ppm1 9.588 ppm2 7.932
ASSI {366} (( resid 48 and name HN )) (( resid 85 and name HA )) 3.143 1.343 1.343 peak 7942 weight 1.00000E+00 volume 7.34215E+06 ppm1 9.574 ppm2 3.111
ASSI {367} (( resid 48 and name HN )) ( resid 48 and name HB# ) 3.135 1.335 1.335 peak 7945 weight 1.00000E+00 volume 2.24897E+07 ppm1 9.580 ppm2 1.090
ASSI {368} (( resid 48 and name HN )) ( resid 86 and name HG1#) 3.288 1.588 2.248 peak 7947 weight 1.00000E+00 volume 1.51322E+07 ppm1 9.582 ppm2 0.608 !1
ASSI {369} (( resid 84 and name HN )) ( resid 48 and name HB# ) 3.564 1.764 1.764 peak 8278 weight 1.00000E+00 volume 7.83674E+06 ppm1 10.113 ppm2 1.080
ASSI {370} (( resid 49 and name HN )) (( resid 48 and name HA )) 2.739 0.9385 0.9385 peak 9109 weight 1.00000E+00 volume 2.42175E+07 ppm1 9.028 ppm2 5.251
ASSI {371} (( resid 49 and name HN )) (( resid 50 and name HN )) 3.261 1.461 1.461 peak 6561 weight 1.00000E+00 volume 5.40417E+06 ppm1 8.837 ppm2 9.010
ASSI {372} (( resid 49 and name HA )) (( resid 50 and name HN )) 2.846 1.046 1.046 peak 6571 weight 1.00000E+00 volume 1.71776E+07 ppm1 8.826 ppm2 5.370
ASSI {373} ( resid 49 and name HG1#) (( resid 50 and name HN )) 3.61 1.81 1.81 peak 6581 weight 1.00000E+00 volume 7.06773E+06 ppm1 8.824 ppm2 1.046
ASSI {374} ( resid 49 and name HG2#) (( resid 50 and name HN )) 3.773 1.973 1.973 peak 6584 weight 1.00000E+00 volume 4.98332E+06 ppm1 8.825 ppm2 0.790
ASSI {375} (( resid 49 and name HA )) (( resid 82 and name HN )) 3.401 1.701 3.371 peak 7062 weight 1.00000E+00 volume 3.81322E+06 ppm1 7.553 ppm2 5.356 !2
ASSI {376} (( resid 49 and name HA )) (( resid 84 and name HN )) 3.23 1.43 1.43 peak 8274 weight 1.00000E+00 volume 5.83779E+06 ppm1 10.112 ppm2 5.371
ASSI {377} (( resid 49 and name HN )) (( resid 51 and name HN )) 3.264 1.564 4.354 peak 9105 weight 1.00000E+00 volume 5.35221E+06 ppm1 9.026 ppm2 9.667 !2
ASSI {378} (( resid 49 and name HN )) ( resid 55 and name HD# ) 3.477 1.777 4.087 peak 9107 weight 1.00000E+00 volume 6.38237E+06 ppm1 9.021 ppm2 6.803 !2
ASSI {379} (( resid 49 and name HN )) (( resid 49 and name HA )) 3.115 1.315 1.315 peak 9108 weight 1.00000E+00 volume 7.91461E+06 ppm1 9.026 ppm2 5.354
ASSI {380} (( resid 49 and name HN )) (( resid 49 and name HB )) 3.269 1.469 1.469 peak 9111 weight 1.00000E+00 volume 5.28471E+06 ppm1 9.027 ppm2 2.316
ASSI {381} (( resid 49 and name HN )) ( resid 49 and name HG2#) 3.13 1.33 1.33 peak 9113 weight 1.00000E+00 volume 2.28323E+07 ppm1 9.028 ppm2 0.789
ASSI {382} (( resid 49 and name HN )) ( resid 61 and name HD1#) 3.417 1.616 1.616 peak 9114 weight 1.00000E+00 volume 1.10434E+07 ppm1 9.024 ppm2 0.672
ASSI {383} (( resid 83 and name HN )) (( resid 50 and name HN )) 3.316 1.515 1.515 peak 6562 weight 1.00000E+00 volume 4.70396E+06 ppm1 8.824 ppm2 9.707
ASSI {384} (( resid 84 and name HN )) (( resid 50 and name HN )) 3.333 1.533 1.533 peak 6563 weight 1.00000E+00 volume 4.50133E+06 ppm1 8.824 ppm2 10.116
ASSI {385} (( resid 50 and name HN )) (( resid 82 and name HN )) 3.315 1.515 1.515 peak 6564 weight 1.00000E+00 volume 4.71034E+06 ppm1 8.831 ppm2 7.544
ASSI {386} (( resid 50 and name HN )) ( resid 55 and name HD# ) 3.403 1.603 1.603 peak 6566 weight 1.00000E+00 volume 7.59584E+06 ppm1 8.821 ppm2 6.781
ASSI {387} (( resid 50 and name HN )) (( resid 50 and name HA )) 3.213 1.413 1.413 peak 6570 weight 1.00000E+00 volume 6.11179E+06 ppm1 8.823 ppm2 5.609
ASSI {388} (( resid 80 and name HA )) (( resid 50 and name HN )) 3.303 1.603 2.323 peak 6572 weight 1.00000E+00 volume 4.85531E+06 ppm1 8.828 ppm2 5.035 !1
ASSI {389} (( resid 50 and name HN )) (( resid 50 and name HB1 )) 3.231 1.431 1.431 peak 6575 weight 1.00000E+00 volume 5.82691E+06 ppm1 8.824 ppm2 3.330
ASSI {390} (( resid 50 and name HN )) (( resid 50 and name HB2 )) 3.171 1.371 1.371 peak 6576 weight 1.00000E+00 volume 6.80765E+06 ppm1 8.822 ppm2 3.176
ASSI {391} ( resid 80 and name HD2#) (( resid 50 and name HN )) 3.551 1.752 1.752 peak 6580 weight 1.00000E+00 volume 8.06855E+06 ppm1 8.825 ppm2 1.185
ASSI {392} (( resid 52 and name HN )) (( resid 50 and name HA )) 3.192 1.392 1.392 peak 6700 weight 1.00000E+00 volume 6.44421E+06 ppm1 8.265 ppm2 5.598
ASSI {393} (( resid 82 and name HN )) (( resid 50 and name HB2 )) 3.237 1.537 2.017 peak 9579 weight 1.00000E+00 volume 5.73383E+06 ppm1 7.552 ppm2 3.172 !1
ASSI {394} (( resid 51 and name HB1 )) (( resid 52 and name HN )) 2.853 1.053 1.053 peak 6714 weight 1.00000E+00 volume 1.68321E+07 ppm1 8.259 ppm2 2.494
ASSI {395} (( resid 52 and name HN )) (( resid 51 and name HG1 )) 2.942 1.242 2.173 peak 6716 weight 1.00000E+00 volume 1.28736E+07 ppm1 8.258 ppm2 1.995 !1
ASSI {396} (( resid 56 and name HN )) (( resid 51 and name HA )) 3.231 1.531 4.4 peak 7283 weight 1.00000E+00 volume 5.83388E+06 ppm1 6.347 ppm2 4.707 !2
ASSI {397} (( resid 52 and name HN )) (( resid 52 and name HE )) 3.084 1.284 1.284 peak 6698 weight 1.00000E+00 volume 8.60666E+06 ppm1 8.263 ppm2 7.009
ASSI {398} (( resid 56 and name HN )) (( resid 52 and name HN )) 3.075 1.275 1.275 peak 6699 weight 1.00000E+00 volume 8.84078E+06 ppm1 8.254 ppm2 6.332
ASSI {399} (( resid 52 and name HN )) (( resid 56 and name HA )) 3.212 1.512 2.212 peak 6702 weight 1.00000E+00 volume 6.12005E+06 ppm1 8.258 ppm2 4.905 !1
ASSI {400} (( resid 53 and name HD1 )) (( resid 52 and name HN )) 2.835 1.135 2.555 peak 6705 weight 1.00000E+00 volume 1.77975E+07 ppm1 8.256 ppm2 3.640 !2
ASSI {401} (( resid 52 and name HN )) (( resid 52 and name HD1 )) 2.9 1.2 2.09 peak 6708 weight 1.00000E+00 volume 1.46121E+07 ppm1 8.258 ppm2 3.090 !1
ASSI {402} (( resid 52 and name HN )) (( resid 53 and name HB1 )) 3.103 1.403 4.262 peak 6717 weight 1.00000E+00 volume 8.17552E+06 ppm1 8.250 ppm2 1.613 !2
ASSI {403} (( resid 52 and name HN )) (( resid 52 and name HG2 )) 2.734 0.934 0.934 peak 6719 weight 1.00000E+00 volume 2.45578E+07 ppm1 8.259 ppm2 1.492
ASSI {404} (( resid 52 and name HN )) (( resid 52 and name HB1 )) 2.493 0.793 1.543 peak 6720 weight 1.00000E+00 volume 5.72120E+07 ppm1 8.258 ppm2 1.216 !1
ASSI {405} (( resid 58 and name HN )) (( resid 52 and name HG1 )) 3.055 1.355 3.105 peak 9034 weight 1.00000E+00 volume 9.31601E+06 ppm1 8.241 ppm2 1.432 !2
ASSI {406} (( resid 52 and name HN )) (( resid 52 and name HG1 )) 2.676 0.976 1.386 peak 9371 weight 1.00000E+00 volume 2.97431E+07 ppm1 8.255 ppm2 1.437 !1
ASSI {407} (( resid 54 and name HN )) (( resid 53 and name HA )) 2.883 1.083 1.083 peak 7847 weight 1.00000E+00 volume 1.53326E+07 ppm1 9.916 ppm2 3.894
ASSI {408} (( resid 54 and name HN )) (( resid 53 and name HB2 )) 3.094 1.294 1.294 peak 7857 weight 1.00000E+00 volume 8.37361E+06 ppm1 9.920 ppm2 2.151
ASSI {409} (( resid 54 and name HN )) ( resid 53 and name HG# ) 3.304 1.504 1.504 peak 7861 weight 1.00000E+00 volume 4.84676E+06 ppm1 9.918 ppm2 1.883
ASSI {410} (( resid 54 and name HN )) (( resid 53 and name HB1 )) 3.22 1.42 1.42 peak 9439 weight 1.00000E+00 volume 5.99933E+06 ppm1 9.918 ppm2 1.600
ASSI {411} (( resid 56 and name HN )) (( resid 54 and name HA )) 2.992 1.292 2.432 peak 7288 weight 1.00000E+00 volume 1.11386E+07 ppm1 6.344 ppm2 3.197 !1
ASSI {412} (( resid 56 and name HN )) (( resid 54 and name HB1 )) 3.26 1.46 1.46 peak 7291 weight 1.00000E+00 volume 5.41013E+06 ppm1 6.334 ppm2 2.673
ASSI {413} (( resid 54 and name HN )) ( resid 82 and name HB# ) 3.412 1.612 1.612 peak 7850 weight 1.00000E+00 volume 3.71884E+06 ppm1 9.909 ppm2 4.047
ASSI {414} (( resid 54 and name HN )) (( resid 54 and name HA )) 2.756 0.956 0.956 peak 7851 weight 1.00000E+00 volume 2.28778E+07 ppm1 9.911 ppm2 3.219
ASSI {415} (( resid 54 and name HN )) (( resid 81 and name HB1 )) 3.306 1.606 2.786 peak 7854 weight 1.00000E+00 volume 4.81484E+06 ppm1 9.918 ppm2 2.889 !2
ASSI {416} (( resid 54 and name HN )) (( resid 54 and name HB2 )) 3.208 1.408 1.408 peak 7856 weight 1.00000E+00 volume 6.17956E+06 ppm1 9.915 ppm2 2.620
ASSI {417} (( resid 54 and name HN )) (( resid 55 and name HN )) 3.061 1.26 1.26 peak 8159 weight 1.00000E+00 volume 9.18676E+06 ppm1 7.377 ppm2 9.913
ASSI {418} (( resid 55 and name HN )) (( resid 54 and name HA )) 2.908 1.108 1.108 peak 8164 weight 1.00000E+00 volume 1.42495E+07 ppm1 7.376 ppm2 3.211
ASSI {419} (( resid 56 and name HN )) (( resid 55 and name HB1 )) 2.915 1.215 1.885 peak 7294 weight 1.00000E+00 volume 1.39756E+07 ppm1 6.344 ppm2 1.737 !1
ASSI {420} (( resid 56 and name HN )) (( resid 55 and name HN )) 2.976 1.176 1.176 peak 8160 weight 1.00000E+00 volume 1.16629E+07 ppm1 7.382 ppm2 6.341
ASSI {421} (( resid 55 and name HN )) (( resid 55 and name HB1 )) 3.208 1.408 1.408 peak 8166 weight 1.00000E+00 volume 6.18413E+06 ppm1 7.377 ppm2 1.748
ASSI {422} (( resid 83 and name HN )) ( resid 55 and name HE# ) 3.067 1.267 1.267 peak 8747 weight 1.00000E+00 volume 1.20137E+07 ppm1 9.702 ppm2 7.371
OR {422} (( resid 83 and name HN )) (( resid 55 and name HN ))
ASSI {423} (( resid 57 and name HN )) (( resid 56 and name HN )) 2.934 1.234 1.964 peak 7279 weight 1.00000E+00 volume 1.32109E+07 ppm1 6.342 ppm2 8.440 !1
ASSI {424} (( resid 56 and name HN )) (( resid 56 and name HA )) 2.685 0.885 0.885 peak 7281 weight 1.00000E+00 volume 2.88996E+07 ppm1 6.340 ppm2 4.910
ASSI {425} (( resid 56 and name HN )) ( resid 56 and name HB# ) 2.674 0.874 0.874 peak 7295 weight 1.00000E+00 volume 8.98639E+07 ppm1 6.341 ppm2 1.261
ASSI {426} (( resid 57 and name HN )) (( resid 56 and name HA )) 2.539 0.739 0.739 peak 8006 weight 1.00000E+00 volume 4.81770E+07 ppm1 8.433 ppm2 4.910
ASSI {427} (( resid 57 and name HN )) ( resid 56 and name HB# ) 2.697 0.8975 0.8975 peak 8017 weight 1.00000E+00 volume 8.30453E+07 ppm1 8.431 ppm2 1.258
ASSI {428} (( resid 57 and name HN )) (( resid 58 and name HN )) 2.934 1.234 1.754 peak 8004 weight 1.00000E+00 volume 1.32041E+07 ppm1 8.438 ppm2 8.232 !1
ASSI {429} ( resid 58 and name HB# ) (( resid 79 and name HN )) 3.009 1.309 5.039 peak 7980 weight 1.00000E+00 volume 1.06121E+07 ppm1 7.919 ppm2 2.893 !1
ASSI {430} (( resid 58 and name HN )) ( resid 58 and name HD# ) 3.682 1.882 1.882 peak 9765 weight 1.00000E+00 volume 4.02832E+06 ppm1 8.235 ppm2 7.210
ASSI {431} (( resid 60 and name HB2 )) (( resid 61 and name HN )) 3.194 1.394 1.394 peak 7835 weight 1.00000E+00 volume 6.40011E+06 ppm1 8.226 ppm2 3.251
ASSI {432} (( resid 61 and name HN )) (( resid 61 and name HA )) 3.106 1.306 1.306 peak 7833 weight 1.00000E+00 volume 8.11163E+06 ppm1 8.221 ppm2 4.853
ASSI {433} (( resid 61 and name HN )) (( resid 61 and name HB )) 2.824 1.024 1.024 peak 7837 weight 1.00000E+00 volume 1.83927E+07 ppm1 8.227 ppm2 2.056
ASSI {434} (( resid 62 and name HN )) (( resid 61 and name HN )) 3.354 1.554 1.554 peak 9633 weight 1.00000E+00 volume 4.28661E+06 ppm1 8.219 ppm2 9.660
ASSI {435} (( resid 62 and name HN )) (( resid 61 and name HB )) 3.159 1.358 1.358 peak 9832 weight 1.00000E+00 volume 7.03693E+06 ppm1 9.655 ppm2 2.055
ASSI {436} (( resid 62 and name HN )) (( resid 63 and name HA )) 2.986 1.286 2.026 peak 8060 weight 1.00000E+00 volume 1.13445E+07 ppm1 9.650 ppm2 4.967 !1
ASSI {437} (( resid 65 and name HN )) ( resid 63 and name HG# ) 3.103 1.403 2.893 peak 6833 weight 1.00000E+00 volume 8.16156E+06 ppm1 8.803 ppm2 2.014 !1
OR {437} (( resid 65 and name HN )) (( resid 63 and name HB1 ))
ASSI {438} (( resid 64 and name HN )) (( resid 63 and name HA )) 2.689 0.889 0.889 peak 7989 weight 1.00000E+00 volume 2.84573E+07 ppm1 8.619 ppm2 4.959
ASSI {439} (( resid 65 and name HN )) (( resid 64 and name HA )) 2.7 0.8995 0.8995 peak 6826 weight 1.00000E+00 volume 2.75109E+07 ppm1 8.802 ppm2 4.014
ASSI {440} (( resid 65 and name HN )) (( resid 64 and name HG2 )) 3.006 1.306 1.786 peak 6831 weight 1.00000E+00 volume 1.07128E+07 ppm1 8.799 ppm2 2.356 !1
ASSI {441} (( resid 65 and name HN )) (( resid 64 and name HB2 )) 3.03 1.33 1.72 peak 6832 weight 1.00000E+00 volume 9.99794E+06 ppm1 8.796 ppm2 2.146 !1
ASSI {442} (( resid 66 and name HN )) (( resid 64 and name HG2 )) 3.194 1.494 4.414 peak 7138 weight 1.00000E+00 volume 6.41170E+06 ppm1 8.341 ppm2 2.334 !2
ASSI {443} (( resid 64 and name HE21)) (( resid 64 and name HA )) 3.183 1.382 1.382 peak 7639 weight 1.00000E+00 volume 6.60341E+06 ppm1 7.592 ppm2 4.008
ASSI {444} (( resid 64 and name HN )) (( resid 65 and name HN )) 3.25 1.45 1.45 peak 7987 weight 1.00000E+00 volume 5.55659E+06 ppm1 8.616 ppm2 8.796
ASSI {445} (( resid 64 and name HN )) (( resid 64 and name HA )) 2.904 1.104 1.104 peak 7993 weight 1.00000E+00 volume 1.44285E+07 ppm1 8.619 ppm2 4.018
ASSI {446} (( resid 64 and name HN )) (( resid 64 and name HB2 )) 2.684 0.884 0.884 peak 7998 weight 1.00000E+00 volume 2.90035E+07 ppm1 8.621 ppm2 2.141
ASSI {447} (( resid 65 and name HN )) (( resid 65 and name HA1 )) 2.928 1.128 1.128 peak 6829 weight 1.00000E+00 volume 1.34318E+07 ppm1 8.791 ppm2 3.896
ASSI {448} (( resid 65 and name HN )) (( resid 66 and name HN )) 3.087 1.287 1.287 peak 7119 weight 1.00000E+00 volume 8.55141E+06 ppm1 8.333 ppm2 8.799
ASSI {449} (( resid 66 and name HN )) (( resid 65 and name HA1 )) 2.433 0.6325 0.6325 peak 7132 weight 1.00000E+00 volume 7.21259E+07 ppm1 8.337 ppm2 3.891
ASSI {450} (( resid 66 and name HN )) (( resid 67 and name HN )) 3.201 1.401 1.401 peak 7121 weight 1.00000E+00 volume 6.29208E+06 ppm1 8.335 ppm2 9.158
ASSI {451} (( resid 66 and name HN )) ( resid 67 and name HE# ) 3.321 1.521 1.521 peak 7125 weight 1.00000E+00 volume 9.27779E+06 ppm1 8.335 ppm2 6.861
ASSI {452} (( resid 66 and name HN )) (( resid 66 and name HA )) 2.883 1.083 1.083 peak 7129 weight 1.00000E+00 volume 1.53457E+07 ppm1 8.335 ppm2 4.800
ASSI {453} (( resid 66 and name HN )) (( resid 66 and name HG2 )) 2.668 0.968 1.888 peak 7137 weight 1.00000E+00 volume 3.05617E+07 ppm1 8.336 ppm2 2.249 !1
ASSI {454} (( resid 66 and name HN )) ( resid 66 and name HB# ) 2.541 0.7405 0.7405 peak 7139 weight 1.00000E+00 volume 4.78998E+07 ppm1 8.338 ppm2 1.947
ASSI {455} (( resid 67 and name HN )) (( resid 66 and name HA )) 2.951 1.151 1.151 peak 7337 weight 1.00000E+00 volume 1.25480E+07 ppm1 9.143 ppm2 4.799
ASSI {456} (( resid 67 and name HN )) (( resid 66 and name HG1 )) 3.152 1.352 1.352 peak 7342 weight 1.00000E+00 volume 7.16031E+06 ppm1 9.143 ppm2 1.848
ASSI {457} (( resid 66 and name HN )) (( resid 66 and name HG1 )) 2.65 0.95 1.88 peak 9396 weight 1.00000E+00 volume 3.25108E+07 ppm1 8.339 ppm2 1.859 !1
ASSI {458} ( resid 67 and name HE# ) (( resid 74 and name HN )) 3.306 1.606 3.346 peak 6810 weight 1.00000E+00 volume 9.62936E+06 ppm1 7.634 ppm2 6.862 !2
ASSI {459} (( resid 67 and name HN )) ( resid 67 and name HD# ) 3.29 1.49 1.49 peak 7332 weight 1.00000E+00 volume 1.00356E+07 ppm1 9.149 ppm2 7.049
ASSI {460} (( resid 67 and name HN )) ( resid 67 and name HE# ) 3.417 1.617 1.617 peak 7334 weight 1.00000E+00 volume 7.35242E+06 ppm1 9.147 ppm2 6.848
ASSI {461} (( resid 69 and name HN )) (( resid 67 and name HA )) 3.073 1.273 1.273 peak 9216 weight 1.00000E+00 volume 8.86540E+06 ppm1 6.923 ppm2 5.136
ASSI {462} (( resid 69 and name HN )) (( resid 67 and name HB2 )) 3.155 1.455 1.935 peak 9226 weight 1.00000E+00 volume 7.10442E+06 ppm1 6.920 ppm2 3.235 !1
ASSI {463} (( resid 67 and name HN )) (( resid 67 and name HB2 )) 3.348 1.547 1.547 peak 9596 weight 1.00000E+00 volume 4.34639E+06 ppm1 9.137 ppm2 3.244
ASSI {464} (( resid 69 and name HN )) (( resid 71 and name HN )) 3.252 1.552 2.492 peak 7222 weight 1.00000E+00 volume 5.52985E+06 ppm1 8.508 ppm2 6.917 !1
ASSI {465} (( resid 70 and name HN )) (( resid 69 and name HA )) 2.81 1.01 1.01 peak 7960 weight 1.00000E+00 volume 1.92620E+07 ppm1 8.604 ppm2 5.386
ASSI {466} (( resid 69 and name HG1 )) (( resid 70 and name HN )) 3.111 1.411 2.221 peak 7968 weight 1.00000E+00 volume 8.01046E+06 ppm1 8.606 ppm2 1.945 !1
ASSI {467} (( resid 69 and name HN )) (( resid 70 and name HN )) 3.088 1.288 1.288 peak 9211 weight 1.00000E+00 volume 8.50975E+06 ppm1 6.917 ppm2 8.613
ASSI {468} (( resid 69 and name HN )) (( resid 69 and name HA )) 2.783 0.983 0.983 peak 9215 weight 1.00000E+00 volume 2.09609E+07 ppm1 6.921 ppm2 5.397
ASSI {469} (( resid 69 and name HN )) (( resid 72 and name HA )) 3.144 1.444 3.395 peak 9219 weight 1.00000E+00 volume 7.30668E+06 ppm1 6.920 ppm2 4.385 !2
ASSI {470} (( resid 69 and name HN )) ( resid 72 and name HG# ) 2.598 0.898 2.468 peak 9232 weight 1.00000E+00 volume 3.90368E+07 ppm1 6.920 ppm2 1.877 !2
ASSI {471} (( resid 70 and name HN )) (( resid 71 and name HN )) 2.821 1.021 1.021 peak 7218 weight 1.00000E+00 volume 1.85844E+07 ppm1 8.511 ppm2 8.609
ASSI {472} (( resid 72 and name HN )) (( resid 70 and name HA )) 3.255 1.455 1.455 peak 8463 weight 1.00000E+00 volume 5.47866E+06 ppm1 8.019 ppm2 1.196
ASSI {473} (( resid 71 and name HE22)) (( resid 71 and name HA )) 3.279 1.579 2.698 peak 6370 weight 1.00000E+00 volume 5.15797E+06 ppm1 6.209 ppm2 3.799 !1
ASSI {474} (( resid 72 and name HN )) (( resid 71 and name HN )) 2.918 1.119 1.119 peak 7219 weight 1.00000E+00 volume 1.38187E+07 ppm1 8.508 ppm2 8.001
ASSI {475} (( resid 72 and name HB1 )) (( resid 71 and name HN )) 3.301 1.601 2.991 peak 7228 weight 1.00000E+00 volume 4.87496E+06 ppm1 8.515 ppm2 2.530 !2
ASSI {476} (( resid 72 and name HN )) ( resid 71 and name HB# ) 3.0 1.2 1.2 peak 8462 weight 1.00000E+00 volume 1.09039E+07 ppm1 8.004 ppm2 1.740
ASSI {477} (( resid 75 and name HN )) (( resid 71 and name HN )) 3.302 1.602 3.092 peak 8918 weight 1.00000E+00 volume 4.86573E+06 ppm1 7.573 ppm2 8.503 !2
ASSI {478} (( resid 72 and name HN )) (( resid 74 and name HN )) 3.204 1.404 1.404 peak 8449 weight 1.00000E+00 volume 6.24152E+06 ppm1 8.004 ppm2 7.655
ASSI {479} (( resid 72 and name HA )) (( resid 72 and name HN )) 2.85 1.05 1.05 peak 8452 weight 1.00000E+00 volume 1.69904E+07 ppm1 8.006 ppm2 4.376
ASSI {480} (( resid 72 and name HN )) ( resid 72 and name HD# ) 2.952 1.252 1.841 peak 8454 weight 1.00000E+00 volume 1.25352E+07 ppm1 8.006 ppm2 3.417 !1
ASSI {481} (( resid 72 and name HN )) (( resid 75 and name HN )) 3.269 1.569 2.569 peak 8917 weight 1.00000E+00 volume 5.29125E+06 ppm1 7.565 ppm2 8.005 !2
ASSI {482} (( resid 73 and name HZ2 )) (( resid 74 and name HN )) 2.661 0.861 0.861 peak 6807 weight 1.00000E+00 volume 3.13557E+07 ppm1 7.643 ppm2 7.273
OR {482} (( resid 73 and name HN )) (( resid 74 and name HN ))
ASSI {483} (( resid 74 and name HN )) (( resid 73 and name HA )) 3.048 1.248 1.248 peak 6811 weight 1.00000E+00 volume 9.48759E+06 ppm1 7.639 ppm2 5.306
ASSI {484} (( resid 75 and name HN )) (( resid 73 and name HZ2 )) 2.963 1.263 4.313 peak 8916 weight 1.00000E+00 volume 1.21049E+07 ppm1 7.568 ppm2 7.276 !3
ASSI {485} (( resid 74 and name HN )) (( resid 74 and name HA )) 2.581 0.7805 0.7805 peak 6813 weight 1.00000E+00 volume 4.14425E+07 ppm1 7.644 ppm2 4.012
ASSI {486} (( resid 74 and name HN )) (( resid 74 and name HG1 )) 2.889 1.09 1.09 peak 6817 weight 1.00000E+00 volume 1.50655E+07 ppm1 7.643 ppm2 2.868
ASSI {487} (( resid 74 and name HN )) (( resid 74 and name HG2 )) 2.888 1.188 1.598 peak 6818 weight 1.00000E+00 volume 1.51294E+07 ppm1 7.644 ppm2 2.593 !1
ASSI {488} (( resid 75 and name HN )) (( resid 74 and name HA )) 2.88 1.08 1.08 peak 8921 weight 1.00000E+00 volume 1.55039E+07 ppm1 7.575 ppm2 4.007
ASSI {489} (( resid 77 and name HD22)) (( resid 78 and name HN )) 3.141 1.441 2.971 peak 6683 weight 1.00000E+00 volume 7.38287E+06 ppm1 7.280 ppm2 7.692 !2
ASSI {490} (( resid 78 and name HN )) (( resid 77 and name HD21)) 3.366 1.566 1.566 peak 6684 weight 1.00000E+00 volume 4.15504E+06 ppm1 7.900 ppm2 7.699
ASSI {491} (( resid 78 and name HN )) (( resid 77 and name HB1 )) 2.619 0.919 2.119 peak 9338 weight 1.00000E+00 volume 3.61896E+07 ppm1 7.701 ppm2 3.273 !1
ASSI {492} (( resid 78 and name HN )) (( resid 77 and name HA )) 2.655 0.855 0.855 peak 9502 weight 1.00000E+00 volume 3.19674E+07 ppm1 7.702 ppm2 3.662
ASSI {493} (( resid 79 and name HN )) (( resid 77 and name HB1 )) 3.038 1.338 2.498 peak 9643 weight 1.00000E+00 volume 9.78268E+06 ppm1 7.921 ppm2 3.270 !1
ASSI {494} (( resid 78 and name HN )) (( resid 79 and name HE )) 2.963 1.263 4.193 peak 9329 weight 1.00000E+00 volume 1.21361E+07 ppm1 7.707 ppm2 7.304 !2
ASSI {495} (( resid 78 and name HN )) (( resid 78 and name HA )) 2.889 1.089 1.089 peak 9334 weight 1.00000E+00 volume 1.50848E+07 ppm1 7.701 ppm2 4.488
ASSI {496} (( resid 78 and name HB2 )) (( resid 78 and name HN )) 2.914 1.114 1.114 peak 9339 weight 1.00000E+00 volume 1.39868E+07 ppm1 7.705 ppm2 3.167
ASSI {497} ( resid 79 and name HB# ) (( resid 78 and name HN )) 3.006 1.306 2.166 peak 9341 weight 1.00000E+00 volume 1.07079E+07 ppm1 7.710 ppm2 1.894 !1
ASSI {498} (( resid 79 and name HN )) (( resid 78 and name HN )) 2.848 1.047 1.047 peak 9639 weight 1.00000E+00 volume 1.71256E+07 ppm1 7.923 ppm2 7.703
ASSI {499} (( resid 79 and name HN )) (( resid 79 and name HE )) 3.113 1.313 1.313 peak 7972 weight 1.00000E+00 volume 7.95282E+06 ppm1 7.915 ppm2 7.303
ASSI {500} ( resid 79 and name HG# ) (( resid 79 and name HN )) 2.633 0.933 1.623 peak 7985 weight 1.00000E+00 volume 3.44858E+07 ppm1 7.921 ppm2 1.665 !1
ASSI {501} (( resid 79 and name HN )) ( resid 79 and name HB# ) 2.521 0.7205 0.7205 peak 9645 weight 1.00000E+00 volume 5.15313E+07 ppm1 7.922 ppm2 1.897
ASSI {502} (( resid 80 and name HN )) (( resid 80 and name HG )) 3.009 1.209 1.209 peak 6924 weight 1.00000E+00 volume 1.06217E+07 ppm1 7.486 ppm2 1.785
ASSI {503} (( resid 80 and name HN )) ( resid 80 and name HD2#) 3.529 1.729 1.729 peak 6927 weight 1.00000E+00 volume 8.49347E+06 ppm1 7.479 ppm2 1.196
ASSI {504} (( resid 80 and name HN )) ( resid 80 and name HD1#) 3.615 1.816 1.816 peak 6928 weight 1.00000E+00 volume 6.98442E+06 ppm1 7.485 ppm2 0.850
ASSI {505} (( resid 80 and name HA )) (( resid 82 and name HN )) 2.985 1.285 2.875 peak 7063 weight 1.00000E+00 volume 1.13922E+07 ppm1 7.552 ppm2 5.047 !2
ASSI {506} ( resid 80 and name HD2#) (( resid 82 and name HN )) 3.546 1.846 2.836 peak 7078 weight 1.00000E+00 volume 8.16749E+06 ppm1 7.549 ppm2 1.183 !2
ASSI {507} (( resid 81 and name HN )) (( resid 80 and name HA )) 2.942 1.142 1.142 peak 9239 weight 1.00000E+00 volume 1.29033E+07 ppm1 8.881 ppm2 5.040
ASSI {508} (( resid 81 and name HN )) ( resid 80 and name HD2#) 3.669 1.869 1.869 peak 9247 weight 1.00000E+00 volume 6.21625E+06 ppm1 8.880 ppm2 1.191
ASSI {509} (( resid 81 and name HN )) ( resid 80 and name HD1#) 3.88 2.08 2.08 peak 9248 weight 1.00000E+00 volume 4.00440E+06 ppm1 8.876 ppm2 0.858
ASSI {510} (( resid 81 and name HN )) (( resid 81 and name HA )) 3.208 1.408 1.408 peak 9242 weight 1.00000E+00 volume 6.17309E+06 ppm1 8.877 ppm2 3.828
ASSI {511} (( resid 81 and name HN )) (( resid 82 and name HN )) 2.635 0.935 1.355 peak 9574 weight 1.00000E+00 volume 3.42561E+07 ppm1 7.555 ppm2 8.869 !1
ASSI {512} (( resid 81 and name HA )) (( resid 82 and name HN )) 2.961 1.161 1.161 peak 9576 weight 1.00000E+00 volume 1.21882E+07 ppm1 7.552 ppm2 3.823
ASSI {513} (( resid 83 and name HN )) (( resid 82 and name HN )) 3.397 1.597 1.597 peak 7055 weight 1.00000E+00 volume 3.85430E+06 ppm1 7.552 ppm2 9.690
ASSI {514} (( resid 82 and name HA )) (( resid 82 and name HN )) 3.102 1.302 1.302 peak 7065 weight 1.00000E+00 volume 8.18954E+06 ppm1 7.556 ppm2 4.297
ASSI {515} (( resid 83 and name HN )) (( resid 82 and name HA )) 2.829 1.029 1.029 peak 8753 weight 1.00000E+00 volume 1.81750E+07 ppm1 9.704 ppm2 4.290
ASSI {516} (( resid 83 and name HN )) (( resid 84 and name HN )) 3.423 1.623 1.623 peak 8746 weight 1.00000E+00 volume 3.62367E+06 ppm1 9.696 ppm2 10.104
ASSI {517} (( resid 83 and name HN )) (( resid 83 and name HB1 )) 3.025 1.225 1.225 peak 8757 weight 1.00000E+00 volume 1.01394E+07 ppm1 9.700 ppm2 3.710
ASSI {518} (( resid 84 and name HN )) (( resid 84 and name HB1 )) 3.136 1.336 1.336 peak 9469 weight 1.00000E+00 volume 7.48469E+06 ppm1 10.109 ppm2 1.586
ASSI {519} ( resid 86 and name HG1#) (( resid 86 and name HN )) 3.025 1.225 1.225 peak 7117 weight 1.00000E+00 volume 3.04183E+07 ppm1 7.941 ppm2 0.609
ASSI {520} (( resid 87 and name HN )) (( resid 86 and name HN )) 3.3 1.5 1.5 peak 8260 weight 1.00000E+00 volume 4.89395E+06 ppm1 8.623 ppm2 7.937
ASSI {521} ( resid 86 and name HG1#) (( resid 87 and name HN )) 3.151 1.35 1.35 peak 8270 weight 1.00000E+00 volume 2.15782E+07 ppm1 8.621 ppm2 0.614
ASSI {522} ( resid 86 and name HG1#) (( resid 88 and name HN )) 3.867 2.067 2.067 peak 8535 weight 1.00000E+00 volume 4.11193E+06 ppm1 8.707 ppm2 0.615
ASSI {523} (( resid 87 and name HN )) (( resid 87 and name HD2 )) 3.217 1.417 1.417 peak 8261 weight 1.00000E+00 volume 6.03153E+06 ppm1 8.615 ppm2 7.177
ASSI {524} (( resid 87 and name HN )) ( resid 87 and name HB# ) 2.478 0.6775 0.6775 peak 8265 weight 1.00000E+00 volume 6.06693E+07 ppm1 8.622 ppm2 3.054
ASSI {525} (( resid 87 and name HN )) (( resid 88 and name HN )) 2.776 1.076 1.756 peak 8524 weight 1.00000E+00 volume 2.14580E+07 ppm1 8.709 ppm2 8.634 !1
ASSI {526} ( resid 87 and name HB# ) (( resid 88 and name HN )) 2.669 0.969 1.44 peak 8530 weight 1.00000E+00 volume 3.04124E+07 ppm1 8.709 ppm2 3.054 !1
ASSI {527} (( resid 88 and name HN )) (( resid 88 and name HA )) 2.772 0.972 0.972 peak 8527 weight 1.00000E+00 volume 2.17061E+07 ppm1 8.712 ppm2 4.555
ASSI {528} (( resid 89 and name HD2 )) (( resid 88 and name HN )) 3.075 1.375 2.085 peak 8529 weight 1.00000E+00 volume 8.82471E+06 ppm1 8.708 ppm2 3.619 !1
ASSI {529} (( resid 88 and name HB2 )) (( resid 88 and name HN )) 2.436 0.6355 0.6355 peak 8531 weight 1.00000E+00 volume 7.13180E+07 ppm1 8.710 ppm2 1.599
OR {529} (( resid 88 and name HN )) (( resid 88 and name HG ))
ASSI {530} (( resid 88 and name HB1 )) (( resid 88 and name HN )) 2.69 0.89 0.89 peak 8532 weight 1.00000E+00 volume 2.84385E+07 ppm1 8.709 ppm2 1.482
ASSI {531} ( resid 88 and name HD2#) (( resid 88 and name HN )) 3.13 1.33 1.33 peak 8534 weight 1.00000E+00 volume 2.28150E+07 ppm1 8.708 ppm2 0.797
ASSI {532} (( resid 90 and name HN )) (( resid 89 and name HD1 )) 3.259 1.559 2.269 peak 6383 weight 1.00000E+00 volume 5.42808E+06 ppm1 8.691 ppm2 3.674 !1
ASSI {533} (( resid 90 and name HN )) (( resid 89 and name HB1 )) 2.788 1.088 1.498 peak 6384 weight 1.00000E+00 volume 2.06695E+07 ppm1 8.691 ppm2 2.275 !1
ASSI {534} (( resid 89 and name HB1 )) (( resid 91 and name HN )) 3.092 1.392 4.672 peak 8330 weight 1.00000E+00 volume 8.42640E+06 ppm1 8.640 ppm2 2.281 !4
ASSI {535} (( resid 89 and name HB2 )) (( resid 91 and name HN )) 2.987 1.287 3.298 peak 8331 weight 1.00000E+00 volume 1.12953E+07 ppm1 8.642 ppm2 2.004 !3
ASSI {536} (( resid 90 and name HN )) (( resid 91 and name HN )) 2.366 0.666 2.176 peak 8320 weight 1.00000E+00 volume 9.40839E+07 ppm1 8.645 ppm2 8.696 !2
ASSI {537} (( resid 90 and name HA )) (( resid 91 and name HN )) 2.309 0.5095 0.5095 peak 8324 weight 1.00000E+00 volume 1.19145E+08 ppm1 8.644 ppm2 4.375
ASSI {538} (( resid 92 and name HN )) (( resid 90 and name HA )) 3.136 1.436 3.366 peak 8632 weight 1.00000E+00 volume 7.47625E+06 ppm1 8.059 ppm2 4.377 !2
ASSI {539} (( resid 92 and name HN )) (( resid 91 and name HN )) 2.786 1.086 1.716 peak 8321 weight 1.00000E+00 volume 2.07752E+07 ppm1 8.651 ppm2 8.068 !1
ASSI {540} (( resid 91 and name HA2 )) (( resid 91 and name HN )) 2.399 0.599 0.599 peak 8327 weight 1.00000E+00 volume 8.24822E+07 ppm1 8.644 ppm2 4.169
ASSI {541} (( resid 93 and name HN )) (( resid 91 and name HA2 )) 3.166 1.466 3.676 peak 8399 weight 1.00000E+00 volume 6.89550E+06 ppm1 7.825 ppm2 4.180 !4
ASSI {542} (( resid 92 and name HN )) (( resid 91 and name HA2 )) 3.042 1.242 1.242 peak 8633 weight 1.00000E+00 volume 9.67971E+06 ppm1 8.068 ppm2 4.173
ASSI {543} (( resid 93 and name HN )) (( resid 92 and name HN )) 2.829 1.129 1.639 peak 8394 weight 1.00000E+00 volume 1.81304E+07 ppm1 7.814 ppm2 8.057 !1
ASSI {544} (( resid 93 and name HN )) ( resid 92 and name HA# ) 2.566 0.7655 0.7655 peak 8400 weight 1.00000E+00 volume 4.37693E+07 ppm1 7.813 ppm2 3.907
ASSI {545} (( resid 92 and name HN )) ( resid 92 and name HA# ) 2.498 0.6985 0.6985 peak 8635 weight 1.00000E+00 volume 5.60551E+07 ppm1 8.066 ppm2 3.905
ASSI {546} (( resid 94 and name HN )) (( resid 93 and name HG1 )) 2.97 1.27 1.81 peak 6801 weight 1.00000E+00 volume 1.18701E+07 ppm1 8.334 ppm2 2.237 !1
ASSI {547} (( resid 94 and name HN )) (( resid 93 and name HB2 )) 2.571 0.871 2.301 peak 6803 weight 1.00000E+00 volume 4.27793E+07 ppm1 8.335 ppm2 1.960 !2
ASSI {548} (( resid 94 and name HN )) (( resid 93 and name HE22)) 3.082 1.382 4.662 peak 7382 weight 1.00000E+00 volume 8.65983E+06 ppm1 8.339 ppm2 6.856 !5
ASSI {549} (( resid 94 and name HN )) (( resid 93 and name HB1 )) 2.904 1.204 1.693 peak 7392 weight 1.00000E+00 volume 1.44576E+07 ppm1 8.346 ppm2 1.773 !1
ASSI {550} (( resid 93 and name HE22)) (( resid 93 and name HA )) 3.168 1.468 2.849 peak 8150 weight 1.00000E+00 volume 6.85113E+06 ppm1 6.872 ppm2 4.486 !2
ASSI {551} (( resid 93 and name HE21)) (( resid 93 and name HA )) 3.245 1.545 2.096 peak 8151 weight 1.00000E+00 volume 5.61212E+06 ppm1 7.515 ppm2 4.469 !1
ASSI {552} (( resid 94 and name HN )) (( resid 93 and name HN )) 3.175 1.374 1.374 peak 8396 weight 1.00000E+00 volume 6.74852E+06 ppm1 7.821 ppm2 8.344
ASSI {553} (( resid 93 and name HN )) (( resid 93 and name HG2 )) 2.603 0.903 2.673 peak 8401 weight 1.00000E+00 volume 3.83459E+07 ppm1 7.819 ppm2 2.284 !2
ASSI {554} (( resid 93 and name HN )) (( resid 93 and name HG1 )) 2.645 0.945 2.445 peak 8402 weight 1.00000E+00 volume 3.31399E+07 ppm1 7.814 ppm2 2.229 !2
ASSI {555} (( resid 93 and name HN )) (( resid 93 and name HB2 )) 2.7 1.0 1.52 peak 8403 weight 1.00000E+00 volume 2.74857E+07 ppm1 7.814 ppm2 1.963 !1
ASSI {556} (( resid 93 and name HN )) (( resid 93 and name HB1 )) 2.61 0.91 1.329 peak 8404 weight 1.00000E+00 volume 3.74660E+07 ppm1 7.820 ppm2 1.774 !1
ASSI {557} (( resid 96 and name HN )) (( resid 95 and name HA )) 2.684 0.8845 0.8845 peak 8766 weight 1.00000E+00 volume 2.89435E+07 ppm1 9.039 ppm2 4.997
ASSI {558} (( resid 96 and name HN )) ( resid 95 and name HG# ) 2.811 1.01 1.01 peak 8771 weight 1.00000E+00 volume 1.92279E+07 ppm1 9.042 ppm2 1.270
ASSI {559} (( resid 96 and name HN )) (( resid 95 and name HD1 )) 3.229 1.529 2.219 peak 8772 weight 1.00000E+00 volume 5.85587E+06 ppm1 9.046 ppm2 1.682 !1
ASSI {560} (( resid 96 and name HN )) (( resid 96 and name HB )) 3.133 1.333 1.333 peak 8775 weight 1.00000E+00 volume 7.53995E+06 ppm1 9.046 ppm2 0.034
ASSI {561} (( resid 96 and name HN )) ( resid 96 and name HG2#) 3.036 1.236 1.236 peak 8776 weight 1.00000E+00 volume 2.95014E+07 ppm1 9.043 ppm2 -0.441
ASSI {562} (( resid 99 and name HN )) ( resid 98 and name HG2#) 3.233 1.433 1.433 peak 9157 weight 1.00000E+00 volume 1.74029E+07 ppm1 8.083 ppm2 0.419
ASSI {563} (( resid 99 and name HN )) ( resid 98 and name HD1#) 3.556 1.756 1.756 peak 9158 weight 1.00000E+00 volume 7.98739E+06 ppm1 8.082 ppm2 0.313
ASSI {564} (( resid 99 and name HN )) (( resid 99 and name HA )) 2.886 1.086 1.086 peak 9142 weight 1.00000E+00 volume 1.52425E+07 ppm1 8.081 ppm2 5.498
ASSI {565} (( resid 100 and name HG2 )) (( resid 108 and name HN )) 2.95 1.25 5.14 peak 8237 weight 1.00000E+00 volume 1.26080E+07 ppm1 7.751 ppm2 2.356 !2
ASSI {566} (( resid 107 and name HN )) (( resid 100 and name HA )) 3.123 1.423 2.144 peak 8541 weight 1.00000E+00 volume 7.73318E+06 ppm1 8.764 ppm2 4.372 !1
ASSI {567} (( resid 107 and name HN )) (( resid 100 and name HG1 )) 3.032 1.332 1.982 peak 8547 weight 1.00000E+00 volume 9.94508E+06 ppm1 8.765 ppm2 2.692 !1
ASSI {568} (( resid 107 and name HN )) (( resid 100 and name HB2 )) 2.667 0.8665 0.8665 peak 8548 weight 1.00000E+00 volume 3.07562E+07 ppm1 8.770 ppm2 2.442
ASSI {569} (( resid 107 and name HN )) (( resid 100 and name HG2 )) 2.541 0.841 2.441 peak 8549 weight 1.00000E+00 volume 4.77932E+07 ppm1 8.769 ppm2 2.328 !2
ASSI {570} (( resid 101 and name HN )) (( resid 100 and name HA )) 2.907 1.107 1.107 peak 8580 weight 1.00000E+00 volume 1.43063E+07 ppm1 7.869 ppm2 4.369
ASSI {571} (( resid 101 and name HN )) (( resid 100 and name HG2 )) 2.74 1.04 2.43 peak 8591 weight 1.00000E+00 volume 2.40749E+07 ppm1 7.869 ppm2 2.353 !2
ASSI {572} (( resid 105 and name HN )) (( resid 100 and name HN )) 3.139 1.439 2.589 peak 9274 weight 1.00000E+00 volume 7.42240E+06 ppm1 6.475 ppm2 8.907 !1
ASSI {573} (( resid 105 and name HN )) (( resid 100 and name HG1 )) 3.312 1.612 5.262 peak 9288 weight 1.00000E+00 volume 4.74754E+06 ppm1 6.468 ppm2 2.698 !2
ASSI {574} (( resid 101 and name HN )) (( resid 100 and name HG1 )) 3.068 1.368 1.908 peak 9723 weight 1.00000E+00 volume 9.00909E+06 ppm1 7.865 ppm2 2.687 !1
ASSI {575} (( resid 107 and name HN )) ( resid 101 and name HE# ) 3.065 1.265 1.265 peak 8546 weight 1.00000E+00 volume 9.08436E+06 ppm1 8.773 ppm2 2.899
ASSI {576} (( resid 101 and name HG1 )) (( resid 107 and name HN )) 3.179 1.379 1.379 peak 8553 weight 1.00000E+00 volume 6.67265E+06 ppm1 8.771 ppm2 1.291
ASSI {577} (( resid 101 and name HG2 )) (( resid 107 and name HN )) 3.003 1.303 3.423 peak 8554 weight 1.00000E+00 volume 1.08234E+07 ppm1 8.766 ppm2 1.174 !2
ASSI {578} (( resid 101 and name HN )) (( resid 102 and name HN )) 2.933 1.233 1.783 peak 8571 weight 1.00000E+00 volume 1.32362E+07 ppm1 7.865 ppm2 8.593 !1
ASSI {579} (( resid 106 and name HN )) (( resid 101 and name HN )) 3.351 1.651 3.091 peak 8572 weight 1.00000E+00 volume 4.31207E+06 ppm1 7.869 ppm2 8.369 !2
ASSI {580} (( resid 107 and name HN )) (( resid 101 and name HN )) 2.939 1.239 2.939 peak 8574 weight 1.00000E+00 volume 1.29966E+07 ppm1 7.870 ppm2 8.769 !2
ASSI {581} (( resid 105 and name HN )) (( resid 101 and name HN )) 3.181 1.381 1.381 peak 8576 weight 1.00000E+00 volume 6.63398E+06 ppm1 7.872 ppm2 6.479
ASSI {582} (( resid 101 and name HN )) (( resid 99 and name HA )) 2.955 1.255 1.685 peak 8577 weight 1.00000E+00 volume 1.23946E+07 ppm1 7.867 ppm2 5.496 !1
ASSI {583} (( resid 101 and name HN )) (( resid 102 and name HA2 )) 2.867 1.167 2.877 peak 8583 weight 1.00000E+00 volume 1.60996E+07 ppm1 7.867 ppm2 3.834 !2
ASSI {584} (( resid 101 and name HN )) (( resid 105 and name HB2 )) 2.976 1.276 3.076 peak 8584 weight 1.00000E+00 volume 1.16584E+07 ppm1 7.872 ppm2 3.750 !3
ASSI {585} (( resid 101 and name HN )) ( resid 99 and name HB# ) 2.799 0.9985 0.9985 peak 8585 weight 1.00000E+00 volume 1.99486E+07 ppm1 7.869 ppm2 3.384
ASSI {586} (( resid 101 and name HN )) (( resid 128 and name HB1 )) 3.187 1.487 3.277 peak 8586 weight 1.00000E+00 volume 6.52264E+06 ppm1 7.873 ppm2 3.153 !2
ASSI {587} (( resid 101 and name HN )) ( resid 101 and name HE# ) 3.017 1.317 2.637 peak 8587 weight 1.00000E+00 volume 1.03908E+07 ppm1 7.868 ppm2 2.901 !2
ASSI {588} (( resid 101 and name HN )) (( resid 101 and name HB2 )) 2.79 0.99 0.99 peak 8593 weight 1.00000E+00 volume 2.05101E+07 ppm1 7.871 ppm2 1.773
ASSI {589} (( resid 107 and name HG1 )) (( resid 101 and name HN )) 2.925 1.225 3.975 peak 8594 weight 1.00000E+00 volume 1.35681E+07 ppm1 7.870 ppm2 1.839 !2
OR {589} (( resid 107 and name HB1 )) (( resid 101 and name HN ))
ASSI {590} (( resid 101 and name HG1 )) (( resid 101 and name HN )) 2.809 1.009 1.009 peak 8597 weight 1.00000E+00 volume 1.93155E+07 ppm1 7.869 ppm2 1.304
ASSI {591} (( resid 101 and name HG2 )) (( resid 101 and name HN )) 2.772 1.072 1.482 peak 8598 weight 1.00000E+00 volume 2.16752E+07 ppm1 7.867 ppm2 1.177 !1
ASSI {592} (( resid 101 and name HB2 )) (( resid 102 and name HN )) 2.723 0.923 0.923 peak 8735 weight 1.00000E+00 volume 2.54738E+07 ppm1 8.597 ppm2 1.788
ASSI {593} (( resid 101 and name HD1 )) (( resid 102 and name HN )) 3.054 1.354 2.215 peak 8736 weight 1.00000E+00 volume 9.34266E+06 ppm1 8.591 ppm2 1.624 !1
ASSI {594} (( resid 101 and name HG1 )) (( resid 102 and name HN )) 2.863 1.163 1.933 peak 8738 weight 1.00000E+00 volume 1.63288E+07 ppm1 8.594 ppm2 1.304 !1
ASSI {595} (( resid 106 and name HN )) ( resid 101 and name HE# ) 3.046 1.246 1.246 peak 8891 weight 1.00000E+00 volume 9.55523E+06 ppm1 8.373 ppm2 2.910
ASSI {596} (( resid 106 and name HN )) (( resid 101 and name HD1 )) 3.034 1.334 2.334 peak 8895 weight 1.00000E+00 volume 9.88233E+06 ppm1 8.369 ppm2 1.614 !1
ASSI {597} (( resid 106 and name HN )) (( resid 101 and name HG2 )) 3.093 1.393 3.112 peak 8897 weight 1.00000E+00 volume 8.40880E+06 ppm1 8.382 ppm2 1.184 !2
ASSI {598} (( resid 106 and name HN )) (( resid 101 and name HG1 )) 3.138 1.438 1.838 peak 8898 weight 1.00000E+00 volume 7.43027E+06 ppm1 8.367 ppm2 1.308 !1
ASSI {599} (( resid 101 and name HD1 )) (( resid 105 and name HN )) 3.33 1.63 2.42 peak 9293 weight 1.00000E+00 volume 4.54504E+06 ppm1 6.479 ppm2 1.617 !1
ASSI {600} (( resid 105 and name HN )) (( resid 101 and name HB2 )) 3.099 1.3 1.3 peak 9501 weight 1.00000E+00 volume 8.24352E+06 ppm1 6.475 ppm2 1.795
ASSI {601} (( resid 105 and name HN )) (( resid 102 and name HN )) 3.258 1.558 2.498 peak 8724 weight 1.00000E+00 volume 5.44652E+06 ppm1 8.585 ppm2 6.469 !1
ASSI {602} (( resid 102 and name HN )) (( resid 105 and name HB2 )) 2.807 1.107 3.287 peak 8728 weight 1.00000E+00 volume 1.94269E+07 ppm1 8.596 ppm2 3.742 !2
ASSI {603} (( resid 105 and name HN )) (( resid 103 and name HB1 )) 3.091 1.391 3.311 peak 9289 weight 1.00000E+00 volume 8.43538E+06 ppm1 6.472 ppm2 2.384 !2
ASSI {604} (( resid 104 and name HN )) (( resid 104 and name HA )) 2.921 1.122 1.122 peak 7378 weight 1.00000E+00 volume 1.36900E+07 ppm1 7.913 ppm2 2.580
ASSI {605} (( resid 105 and name HN )) ( resid 104 and name HE# ) 3.504 1.804 2.924 peak 9266 weight 1.00000E+00 volume 5.99420E+06 ppm1 6.473 ppm2 7.228 !1
ASSI {606} (( resid 105 and name HN )) (( resid 104 and name HA )) 2.692 0.892 0.892 peak 9287 weight 1.00000E+00 volume 2.81850E+07 ppm1 6.473 ppm2 2.568
ASSI {607} (( resid 105 and name HN )) (( resid 104 and name HB1 )) 3.196 1.396 1.396 peak 9291 weight 1.00000E+00 volume 6.38357E+06 ppm1 6.473 ppm2 2.090
ASSI {608} (( resid 106 and name HN )) (( resid 105 and name HA )) 2.517 0.717 0.717 peak 8886 weight 1.00000E+00 volume 5.22426E+07 ppm1 8.372 ppm2 4.889
ASSI {609} (( resid 105 and name HN )) ( resid 99 and name HD# ) 3.466 1.666 1.666 peak 9264 weight 1.00000E+00 volume 6.54277E+06 ppm1 6.465 ppm2 6.662
ASSI {610} (( resid 106 and name HN )) (( resid 105 and name HN )) 2.898 1.198 1.708 peak 9272 weight 1.00000E+00 volume 1.46765E+07 ppm1 6.477 ppm2 8.370 !1
ASSI {611} (( resid 105 and name HN )) (( resid 105 and name HA )) 2.662 0.862 0.862 peak 9276 weight 1.00000E+00 volume 3.12225E+07 ppm1 6.474 ppm2 4.883
ASSI {612} (( resid 105 and name HN )) (( resid 129 and name HA )) 3.219 1.519 4.679 peak 9277 weight 1.00000E+00 volume 6.00267E+06 ppm1 6.471 ppm2 4.609 !3
ASSI {613} (( resid 105 and name HN )) ( resid 99 and name HB# ) 2.841 1.041 1.041 peak 9284 weight 1.00000E+00 volume 1.74591E+07 ppm1 6.480 ppm2 3.382
ASSI {614} (( resid 105 and name HN )) (( resid 128 and name HN )) 2.777 1.077 5.068 peak 9500 weight 1.00000E+00 volume 2.13348E+07 ppm1 6.475 ppm2 7.926 !3
ASSI {615} (( resid 107 and name HN )) (( resid 106 and name HA2 )) 2.613 0.8135 0.8135 peak 8543 weight 1.00000E+00 volume 3.68911E+07 ppm1 8.768 ppm2 4.092
ASSI {616} (( resid 106 and name HN )) (( resid 107 and name HN )) 2.917 1.217 1.857 peak 8881 weight 1.00000E+00 volume 1.38571E+07 ppm1 8.374 ppm2 8.763 !1
ASSI {617} (( resid 106 and name HN )) (( resid 108 and name HN )) 3.352 1.652 3.662 peak 8883 weight 1.00000E+00 volume 4.30428E+06 ppm1 8.368 ppm2 7.734 !2
ASSI {618} (( resid 106 and name HN )) (( resid 106 and name HA2 )) 2.614 0.814 0.814 peak 8888 weight 1.00000E+00 volume 3.68254E+07 ppm1 8.372 ppm2 4.101
ASSI {619} (( resid 107 and name HE21)) (( resid 108 and name HN )) 2.838 1.038 1.038 peak 6388 weight 1.00000E+00 volume 1.75900E+07 ppm1 6.922 ppm2 7.740
ASSI {620} (( resid 107 and name HN )) (( resid 108 and name HN )) 3.03 1.33 1.751 peak 8231 weight 1.00000E+00 volume 9.98585E+06 ppm1 7.743 ppm2 8.773 !1
ASSI {621} (( resid 107 and name HG1 )) (( resid 108 and name HN )) 2.652 0.852 0.852 peak 8238 weight 1.00000E+00 volume 3.22750E+07 ppm1 7.743 ppm2 1.843
OR {621} (( resid 107 and name HB1 )) (( resid 108 and name HN ))
ASSI {622} (( resid 107 and name HN )) (( resid 99 and name HA )) 3.169 1.469 2.219 peak 8540 weight 1.00000E+00 volume 6.84320E+06 ppm1 8.760 ppm2 5.485 !1
ASSI {623} (( resid 108 and name HN )) (( resid 99 and name HA )) 3.314 1.514 1.514 peak 8233 weight 1.00000E+00 volume 4.72523E+06 ppm1 7.750 ppm2 5.508
ASSI {624} (( resid 108 and name HN )) (( resid 108 and name HA )) 3.046 1.246 1.246 peak 8234 weight 1.00000E+00 volume 9.55442E+06 ppm1 7.745 ppm2 4.941
ASSI {625} (( resid 108 and name HN )) ( resid 108 and name HB# ) 2.607 0.8065 0.8065 peak 8239 weight 1.00000E+00 volume 3.78031E+07 ppm1 7.743 ppm2 1.515
ASSI {626} (( resid 108 and name HG1 )) (( resid 108 and name HN )) 2.936 1.236 1.886 peak 8240 weight 1.00000E+00 volume 1.31234E+07 ppm1 7.743 ppm2 1.410 !1
ASSI {627} (( resid 108 and name HG2 )) (( resid 108 and name HN )) 2.715 1.015 1.775 peak 8241 weight 1.00000E+00 volume 2.61180E+07 ppm1 7.745 ppm2 1.462 !1
ASSI {628} (( resid 99 and name HN )) (( resid 108 and name HG1 )) 3.405 1.705 2.115 peak 9784 weight 1.00000E+00 volume 3.78114E+06 ppm1 8.075 ppm2 1.400 !1
ASSI {629} (( resid 123 and name HN )) ( resid 109 and name HE# ) 2.853 1.153 2.953 peak 7867 weight 1.00000E+00 volume 3.36735E+07 ppm1 7.499 ppm2 6.923 !2
ASSI {630} ( resid 109 and name HE# ) (( resid 122 and name HN )) 3.169 1.469 3.019 peak 8785 weight 1.00000E+00 volume 1.36754E+07 ppm1 7.835 ppm2 6.929 !2
ASSI {631} (( resid 110 and name HN )) ( resid 109 and name HD# ) 3.229 1.429 1.429 peak 9082 weight 1.00000E+00 volume 1.17126E+07 ppm1 8.794 ppm2 7.007
ASSI {632} (( resid 110 and name HN )) (( resid 109 and name HA )) 2.519 0.719 0.719 peak 9087 weight 1.00000E+00 volume 5.19061E+07 ppm1 8.799 ppm2 4.585
ASSI {633} (( resid 96 and name HN )) (( resid 110 and name HA )) 3.328 1.528 1.528 peak 8764 weight 1.00000E+00 volume 4.56509E+06 ppm1 9.033 ppm2 5.453
ASSI {634} (( resid 110 and name HN )) (( resid 110 and name HA )) 3.035 1.236 1.236 peak 9085 weight 1.00000E+00 volume 9.85205E+06 ppm1 8.805 ppm2 5.443
ASSI {635} (( resid 110 and name HN )) (( resid 110 and name HB1 )) 2.801 1.002 1.002 peak 9095 weight 1.00000E+00 volume 1.97704E+07 ppm1 8.798 ppm2 1.898
ASSI {636} (( resid 110 and name HN )) (( resid 98 and name HG12)) 3.232 1.532 3.372 peak 9098 weight 1.00000E+00 volume 5.81082E+06 ppm1 8.803 ppm2 1.374 !1
ASSI {637} (( resid 110 and name HN )) (( resid 98 and name HG11)) 2.933 1.233 3.493 peak 9102 weight 1.00000E+00 volume 1.32409E+07 ppm1 8.806 ppm2 0.735 !2
ASSI {638} (( resid 112 and name HN )) (( resid 110 and name HG1 )) 3.162 1.462 3.172 peak 9370 weight 1.00000E+00 volume 6.97523E+06 ppm1 8.148 ppm2 2.003 !2
OR {638} (( resid 110 and name HB2 )) (( resid 112 and name HN ))
ASSI {639} (( resid 110 and name HN )) (( resid 111 and name HB )) 3.142 1.442 2.532 peak 9847 weight 1.00000E+00 volume 7.35494E+06 ppm1 8.812 ppm2 4.379 !1
ASSI {640} (( resid 112 and name HN )) (( resid 111 and name HA )) 2.43 0.6305 0.6305 peak 6658 weight 1.00000E+00 volume 7.26996E+07 ppm1 8.163 ppm2 5.228
ASSI {641} (( resid 112 and name HN )) (( resid 111 and name HB )) 2.862 1.162 1.912 peak 6664 weight 1.00000E+00 volume 1.63777E+07 ppm1 8.164 ppm2 4.392 !1
ASSI {642} (( resid 113 and name HN )) (( resid 111 and name HB )) 3.276 1.576 3.196 peak 7788 weight 1.00000E+00 volume 5.19911E+06 ppm1 8.443 ppm2 4.398 !1
ASSI {643} (( resid 112 and name HN )) (( resid 113 and name HN )) 2.549 0.849 2.319 peak 6652 weight 1.00000E+00 volume 4.65420E+07 ppm1 8.162 ppm2 8.439 !2
ASSI {644} (( resid 112 and name HN )) (( resid 112 and name HA )) 2.725 0.925 0.925 peak 6660 weight 1.00000E+00 volume 2.52559E+07 ppm1 8.162 ppm2 5.174
ASSI {645} (( resid 113 and name HG1 )) (( resid 112 and name HN )) 3.081 1.381 2.981 peak 6665 weight 1.00000E+00 volume 8.67958E+06 ppm1 8.168 ppm2 2.461 !2
ASSI {646} (( resid 113 and name HG2 )) (( resid 112 and name HN )) 2.872 1.172 3.652 peak 6666 weight 1.00000E+00 volume 1.58662E+07 ppm1 8.161 ppm2 2.339 !1
ASSI {647} (( resid 113 and name HB2 )) (( resid 112 and name HN )) 3.001 1.301 3.311 peak 6667 weight 1.00000E+00 volume 1.08562E+07 ppm1 8.162 ppm2 1.928 !2
ASSI {648} (( resid 113 and name HN )) (( resid 112 and name HA )) 2.817 1.017 1.017 peak 7783 weight 1.00000E+00 volume 1.88342E+07 ppm1 8.443 ppm2 5.185
ASSI {649} (( resid 96 and name HN )) (( resid 112 and name HA )) 2.947 1.147 1.147 peak 8767 weight 1.00000E+00 volume 1.26798E+07 ppm1 9.036 ppm2 5.200
ASSI {650} (( resid 114 and name HN )) (( resid 113 and name HN )) 2.793 1.093 1.794 peak 6781 weight 1.00000E+00 volume 2.02564E+07 ppm1 8.333 ppm2 8.451 !1
ASSI {651} (( resid 137 and name HZ3 )) (( resid 113 and name HN )) 3.213 1.513 2.433 peak 7778 weight 1.00000E+00 volume 6.11195E+06 ppm1 8.441 ppm2 7.291 !1
ASSI {652} (( resid 113 and name HG1 )) (( resid 113 and name HN )) 2.832 1.132 2.012 peak 7792 weight 1.00000E+00 volume 1.79664E+07 ppm1 8.440 ppm2 2.462 !2
ASSI {653} (( resid 113 and name HG2 )) (( resid 113 and name HN )) 2.613 0.913 2.223 peak 7793 weight 1.00000E+00 volume 3.69425E+07 ppm1 8.445 ppm2 2.341 !2
ASSI {654} (( resid 113 and name HB2 )) (( resid 113 and name HN )) 2.732 1.032 1.562 peak 7794 weight 1.00000E+00 volume 2.46667E+07 ppm1 8.439 ppm2 1.931 !1
ASSI {655} (( resid 115 and name HN )) (( resid 113 and name HB1 )) 2.845 1.145 3.055 peak 9130 weight 1.00000E+00 volume 1.72395E+07 ppm1 8.995 ppm2 2.346 !1
OR {655} (( resid 115 and name HN )) (( resid 113 and name HG2 ))
ASSI {656} (( resid 114 and name HN )) (( resid 115 and name HN )) 3.019 1.319 1.659 peak 6782 weight 1.00000E+00 volume 1.03199E+07 ppm1 8.334 ppm2 8.996 !1
ASSI {657} (( resid 114 and name HN )) (( resid 174 and name HA )) 3.122 1.422 2.882 peak 6790 weight 1.00000E+00 volume 7.77158E+06 ppm1 8.336 ppm2 5.261 !2
ASSI {658} (( resid 114 and name HN )) (( resid 114 and name HB1 )) 2.689 0.889 0.889 peak 6796 weight 1.00000E+00 volume 2.85011E+07 ppm1 8.333 ppm2 3.314
ASSI {659} (( resid 114 and name HN )) (( resid 114 and name HB2 )) 2.615 0.915 1.235 peak 6799 weight 1.00000E+00 volume 3.67262E+07 ppm1 8.334 ppm2 2.552 !1
ASSI {660} (( resid 115 and name HN )) (( resid 114 and name HA )) 2.681 0.881 0.881 peak 9125 weight 1.00000E+00 volume 2.93207E+07 ppm1 8.994 ppm2 4.788
ASSI {661} (( resid 115 and name HN )) (( resid 114 and name HB2 )) 2.964 1.164 1.164 peak 9129 weight 1.00000E+00 volume 1.20796E+07 ppm1 8.989 ppm2 2.547
ASSI {662} (( resid 118 and name HN )) (( resid 115 and name HB1 )) 2.887 1.187 2.357 peak 7050 weight 1.00000E+00 volume 1.51695E+07 ppm1 8.678 ppm2 1.043 !1
ASSI {663} (( resid 115 and name HN )) (( resid 122 and name HZ )) 3.183 1.483 4.383 peak 9119 weight 1.00000E+00 volume 6.59401E+06 ppm1 9.002 ppm2 7.152 !2
ASSI {664} (( resid 115 and name HN )) (( resid 174 and name HA )) 3.149 1.349 1.349 peak 9123 weight 1.00000E+00 volume 7.22744E+06 ppm1 8.993 ppm2 5.255
ASSI {665} (( resid 115 and name HN )) (( resid 174 and name HD1 )) 3.091 1.391 3.101 peak 9131 weight 1.00000E+00 volume 8.44453E+06 ppm1 8.997 ppm2 2.391 !2
ASSI {666} (( resid 118 and name HN )) (( resid 116 and name HA )) 3.096 1.396 3.026 peak 7039 weight 1.00000E+00 volume 8.33274E+06 ppm1 8.664 ppm2 3.933 !2
ASSI {667} (( resid 144 and name HN )) (( resid 116 and name HA )) 2.903 1.103 1.103 peak 7591 weight 1.00000E+00 volume 1.44624E+07 ppm1 9.683 ppm2 3.941
ASSI {668} (( resid 172 and name HN )) (( resid 116 and name HA )) 3.131 1.431 3.061 peak 8497 weight 1.00000E+00 volume 7.58089E+06 ppm1 8.362 ppm2 3.940 !1
ASSI {669} (( resid 145 and name HN )) (( resid 116 and name HA )) 3.107 1.407 2.408 peak 8976 weight 1.00000E+00 volume 8.06892E+06 ppm1 7.882 ppm2 3.940 !1
ASSI {670} (( resid 146 and name HN )) (( resid 116 and name HA )) 3.351 1.651 4.531 peak 9560 weight 1.00000E+00 volume 4.30783E+06 ppm1 6.133 ppm2 3.938 !3
ASSI {671} (( resid 117 and name HN )) (( resid 121 and name HN )) 2.778 1.078 2.758 peak 8192 weight 1.00000E+00 volume 2.13127E+07 ppm1 7.178 ppm2 7.277 !2
ASSI {672} (( resid 120 and name HN )) (( resid 117 and name HN )) 3.051 1.351 2.462 peak 8193 weight 1.00000E+00 volume 9.41739E+06 ppm1 7.172 ppm2 7.664 !1
ASSI {673} (( resid 118 and name HN )) (( resid 117 and name HN )) 2.929 1.229 1.579 peak 8195 weight 1.00000E+00 volume 1.33864E+07 ppm1 7.177 ppm2 8.682 !1
ASSI {674} (( resid 117 and name HN )) (( resid 117 and name HA )) 2.585 0.785 0.785 peak 8196 weight 1.00000E+00 volume 4.08298E+07 ppm1 7.176 ppm2 4.915
ASSI {675} (( resid 117 and name HN )) (( resid 119 and name HA )) 3.072 1.372 4.882 peak 8198 weight 1.00000E+00 volume 8.87736E+06 ppm1 7.177 ppm2 4.249 !2
ASSI {676} (( resid 143 and name HA )) (( resid 117 and name HN )) 2.956 1.256 3.146 peak 8199 weight 1.00000E+00 volume 1.23888E+07 ppm1 7.174 ppm2 4.176 !2
ASSI {677} (( resid 117 and name HN )) (( resid 120 and name HA )) 2.854 1.154 4.094 peak 8202 weight 1.00000E+00 volume 1.67911E+07 ppm1 7.172 ppm2 3.888 !2
ASSI {678} (( resid 143 and name HB1 )) (( resid 117 and name HN )) 3.187 1.487 2.737 peak 8205 weight 1.00000E+00 volume 6.53031E+06 ppm1 7.173 ppm2 2.435 !2
ASSI {679} (( resid 117 and name HN )) (( resid 121 and name HB2 )) 3.214 1.514 2.814 peak 8213 weight 1.00000E+00 volume 6.08363E+06 ppm1 7.180 ppm2 0.897 !1
ASSI {680} (( resid 121 and name HN )) (( resid 117 and name HB2 )) 3.049 1.249 1.249 peak 8435 weight 1.00000E+00 volume 9.48136E+06 ppm1 7.287 ppm2 3.518
ASSI {681} (( resid 172 and name HN )) (( resid 117 and name HA )) 3.184 1.384 1.384 peak 8490 weight 1.00000E+00 volume 6.59241E+06 ppm1 8.354 ppm2 4.900
ASSI {682} (( resid 120 and name HN )) (( resid 117 and name HA )) 2.984 1.284 2.714 peak 8684 weight 1.00000E+00 volume 1.14032E+07 ppm1 7.665 ppm2 4.914 !2
ASSI {683} (( resid 120 and name HN )) (( resid 117 and name HB2 )) 2.831 1.031 1.031 peak 8692 weight 1.00000E+00 volume 1.80361E+07 ppm1 7.672 ppm2 3.509
ASSI {684} (( resid 117 and name HN )) (( resid 120 and name HG1 )) 3.154 1.454 3.253 peak 9466 weight 1.00000E+00 volume 7.12877E+06 ppm1 7.174 ppm2 2.225 !2
ASSI {685} (( resid 172 and name HN )) (( resid 118 and name HN )) 3.366 1.566 1.566 peak 7030 weight 1.00000E+00 volume 4.15514E+06 ppm1 8.668 ppm2 8.368
ASSI {686} (( resid 145 and name HN )) (( resid 118 and name HN )) 3.278 1.578 4.078 peak 7031 weight 1.00000E+00 volume 5.16784E+06 ppm1 8.673 ppm2 7.881 !3
ASSI {687} (( resid 143 and name HA )) (( resid 118 and name HN )) 3.322 1.622 2.092 peak 7037 weight 1.00000E+00 volume 4.62732E+06 ppm1 8.673 ppm2 4.170 !1
ASSI {688} (( resid 143 and name HD1 )) (( resid 118 and name HN )) 3.372 1.672 3.772 peak 7040 weight 1.00000E+00 volume 4.09496E+06 ppm1 8.676 ppm2 3.614 !2
ASSI {689} (( resid 143 and name HB1 )) (( resid 118 and name HN )) 3.262 1.462 1.462 peak 7042 weight 1.00000E+00 volume 5.37825E+06 ppm1 8.683 ppm2 2.448
ASSI {690} (( resid 118 and name HN )) ( resid 119 and name HE# ) 3.495 1.696 1.696 peak 7044 weight 1.00000E+00 volume 4.58481E+06 ppm1 8.678 ppm2 1.918
OR {690} (( resid 118 and name HN )) (( resid 119 and name HB1 ))
ASSI {691} (( resid 118 and name HN )) (( resid 119 and name HB2 )) 3.241 1.541 3.231 peak 7045 weight 1.00000E+00 volume 5.67509E+06 ppm1 8.665 ppm2 2.124 !2
ASSI {692} (( resid 118 and name HN )) ( resid 118 and name HD1#) 3.379 1.579 1.579 peak 7052 weight 1.00000E+00 volume 1.20683E+07 ppm1 8.673 ppm2 0.640
ASSI {693} (( resid 119 and name HN )) (( resid 118 and name HN )) 3.044 1.244 1.244 peak 7531 weight 1.00000E+00 volume 9.62622E+06 ppm1 8.965 ppm2 8.665
ASSI {694} (( resid 119 and name HN )) (( resid 118 and name HB )) 2.883 1.083 1.083 peak 7549 weight 1.00000E+00 volume 1.53510E+07 ppm1 8.963 ppm2 1.802
ASSI {695} (( resid 118 and name HG12)) (( resid 123 and name HN )) 3.218 1.518 2.418 peak 7887 weight 1.00000E+00 volume 9.02822E+06 ppm1 7.495 ppm2 1.013 !1
OR {695} (( resid 123 and name HN )) ( resid 118 and name HG2#)
ASSI {696} ( resid 118 and name HD1#) (( resid 127 and name HN )) 3.66 1.861 1.861 peak 8190 weight 1.00000E+00 volume 6.33615E+06 ppm1 8.130 ppm2 0.639
ASSI {697} ( resid 118 and name HD1#) (( resid 126 and name HN )) 3.532 1.732 1.732 peak 8423 weight 1.00000E+00 volume 8.43186E+06 ppm1 7.612 ppm2 0.635
ASSI {698} (( resid 121 and name HN )) ( resid 118 and name HG2#) 3.172 1.472 1.902 peak 8444 weight 1.00000E+00 volume 1.01859E+07 ppm1 7.287 ppm2 1.014 !1
OR {698} (( resid 118 and name HG12)) (( resid 121 and name HN ))
ASSI {699} (( resid 172 and name HN )) ( resid 118 and name HD1#) 3.245 1.445 1.445 peak 8510 weight 1.00000E+00 volume 1.68747E+07 ppm1 8.362 ppm2 0.646
ASSI {700} (( resid 171 and name HN )) ( resid 118 and name HD1#) 3.727 1.927 1.927 peak 8862 weight 1.00000E+00 volume 5.48664E+06 ppm1 8.546 ppm2 0.653
ASSI {701} (( resid 118 and name HN )) (( resid 143 and name HG1 )) 3.224 1.524 3.714 peak 9394 weight 1.00000E+00 volume 5.93458E+06 ppm1 8.680 ppm2 2.023 !2
ASSI {702} (( resid 119 and name HN )) ( resid 118 and name HD1#) 3.598 1.798 1.798 peak 9414 weight 1.00000E+00 volume 7.26643E+06 ppm1 8.962 ppm2 0.636
ASSI {703} (( resid 120 and name HN )) (( resid 118 and name HN )) 3.207 1.507 2.507 peak 9843 weight 1.00000E+00 volume 6.19282E+06 ppm1 7.664 ppm2 8.657 !1
ASSI {704} (( resid 171 and name HE22)) (( resid 119 and name HN )) 3.122 1.422 2.972 peak 7536 weight 1.00000E+00 volume 7.76301E+06 ppm1 8.968 ppm2 7.117 !1
ASSI {705} (( resid 119 and name HN )) (( resid 122 and name HA )) 3.142 1.442 4.182 peak 7540 weight 1.00000E+00 volume 7.36588E+06 ppm1 8.968 ppm2 4.371 !2
ASSI {706} (( resid 119 and name HN )) (( resid 119 and name HA )) 2.726 0.926 0.926 peak 7541 weight 1.00000E+00 volume 2.52335E+07 ppm1 8.965 ppm2 4.261
ASSI {707} (( resid 119 and name HG2 )) (( resid 119 and name HN )) 2.887 1.087 1.087 peak 7545 weight 1.00000E+00 volume 1.51678E+07 ppm1 8.965 ppm2 2.405
ASSI {708} (( resid 119 and name HN )) (( resid 119 and name HB2 )) 2.606 0.806 0.806 peak 7548 weight 1.00000E+00 volume 3.79349E+07 ppm1 8.963 ppm2 2.109
ASSI {709} (( resid 123 and name HN )) (( resid 119 and name HA )) 2.669 0.869 0.869 peak 7874 weight 1.00000E+00 volume 3.04844E+07 ppm1 7.498 ppm2 4.259
ASSI {710} (( resid 119 and name HG1 )) (( resid 123 and name HN )) 3.151 1.451 2.73 peak 7882 weight 1.00000E+00 volume 7.19087E+06 ppm1 7.495 ppm2 2.635 !2
ASSI {711} (( resid 119 and name HB2 )) (( resid 123 and name HN )) 3.147 1.447 2.257 peak 7884 weight 1.00000E+00 volume 7.25791E+06 ppm1 7.494 ppm2 2.120 !1
ASSI {712} (( resid 119 and name HN )) (( resid 121 and name HN )) 3.138 1.438 1.947 peak 8428 weight 1.00000E+00 volume 7.44708E+06 ppm1 7.290 ppm2 8.972 !1
ASSI {713} (( resid 120 and name HN )) (( resid 119 and name HN )) 2.714 0.914 0.914 peak 8681 weight 1.00000E+00 volume 2.62521E+07 ppm1 7.668 ppm2 8.959
ASSI {714} (( resid 120 and name HN )) (( resid 119 and name HA )) 2.963 1.163 1.163 peak 8686 weight 1.00000E+00 volume 1.21314E+07 ppm1 7.669 ppm2 4.253
ASSI {715} (( resid 120 and name HN )) (( resid 119 and name HG1 )) 2.981 1.181 1.181 peak 8694 weight 1.00000E+00 volume 1.15012E+07 ppm1 7.668 ppm2 2.645
ASSI {716} (( resid 120 and name HN )) (( resid 119 and name HG2 )) 2.908 1.108 1.108 peak 8695 weight 1.00000E+00 volume 1.42427E+07 ppm1 7.669 ppm2 2.400
ASSI {717} (( resid 120 and name HN )) (( resid 119 and name HB2 )) 2.736 1.036 1.936 peak 8698 weight 1.00000E+00 volume 2.43954E+07 ppm1 7.669 ppm2 2.111 !1
ASSI {718} (( resid 119 and name HN )) (( resid 122 and name HN )) 3.337 1.537 1.537 peak 8781 weight 1.00000E+00 volume 4.46354E+06 ppm1 7.838 ppm2 8.966
ASSI {719} (( resid 122 and name HN )) (( resid 119 and name HA )) 3.097 1.297 1.297 peak 8790 weight 1.00000E+00 volume 8.29911E+06 ppm1 7.842 ppm2 4.249
ASSI {720} (( resid 119 and name HB1 )) (( resid 122 and name HN )) 3.3 1.6 2.69 peak 8799 weight 1.00000E+00 volume 7.33223E+06 ppm1 7.834 ppm2 1.922 !1
OR {720} ( resid 119 and name HE# ) (( resid 122 and name HN ))
ASSI {721} (( resid 119 and name HG1 )) (( resid 119 and name HN )) 2.913 1.114 1.114 peak 9413 weight 1.00000E+00 volume 1.40191E+07 ppm1 8.964 ppm2 2.658
ASSI {722} (( resid 120 and name HN )) (( resid 121 and name HN )) 2.587 0.787 0.787 peak 8426 weight 1.00000E+00 volume 4.05188E+07 ppm1 7.281 ppm2 7.665
ASSI {723} (( resid 121 and name HN )) (( resid 120 and name HB2 )) 2.645 0.8455 0.8455 peak 8439 weight 1.00000E+00 volume 3.30321E+07 ppm1 7.281 ppm2 1.946
ASSI {724} (( resid 120 and name HN )) (( resid 123 and name HN )) 3.069 1.268 1.268 peak 8676 weight 1.00000E+00 volume 8.99434E+06 ppm1 7.671 ppm2 7.484
ASSI {725} (( resid 120 and name HN )) (( resid 122 and name HN )) 3.044 1.344 1.894 peak 8677 weight 1.00000E+00 volume 9.62491E+06 ppm1 7.671 ppm2 7.841 !1
ASSI {726} (( resid 120 and name HN )) (( resid 123 and name HE1 )) 3.109 1.409 4.348 peak 8679 weight 1.00000E+00 volume 8.04254E+06 ppm1 7.669 ppm2 8.542 !2
ASSI {727} (( resid 120 and name HN )) (( resid 123 and name HA )) 3.059 1.259 1.259 peak 8685 weight 1.00000E+00 volume 9.23268E+06 ppm1 7.673 ppm2 4.818
ASSI {728} (( resid 120 and name HN )) (( resid 122 and name HA )) 3.192 1.492 4.113 peak 8687 weight 1.00000E+00 volume 6.42993E+06 ppm1 7.669 ppm2 4.365 !3
ASSI {729} (( resid 120 and name HN )) (( resid 120 and name HG2 )) 2.664 0.964 2.214 peak 8696 weight 1.00000E+00 volume 3.10139E+07 ppm1 7.671 ppm2 2.271 !1
ASSI {730} (( resid 120 and name HN )) (( resid 121 and name HB2 )) 3.132 1.432 2.302 peak 8705 weight 1.00000E+00 volume 7.55172E+06 ppm1 7.672 ppm2 0.874 !1
ASSI {731} (( resid 120 and name HN )) (( resid 120 and name HG1 )) 2.654 0.954 2.454 peak 9486 weight 1.00000E+00 volume 3.20935E+07 ppm1 7.669 ppm2 2.217 !2
ASSI {732} (( resid 123 and name HN )) (( resid 121 and name HN )) 2.872 1.071 1.071 peak 7863 weight 1.00000E+00 volume 1.59077E+07 ppm1 7.499 ppm2 7.294
ASSI {733} (( resid 121 and name HB2 )) (( resid 123 and name HN )) 3.207 1.507 2.357 peak 7888 weight 1.00000E+00 volume 6.20038E+06 ppm1 7.496 ppm2 0.884 !1
ASSI {734} (( resid 121 and name HN )) (( resid 122 and name HN )) 2.637 0.837 0.837 peak 8427 weight 1.00000E+00 volume 3.40471E+07 ppm1 7.283 ppm2 7.839
ASSI {735} (( resid 121 and name HN )) (( resid 121 and name HE22)) 3.106 1.406 3.756 peak 8430 weight 1.00000E+00 volume 8.11039E+06 ppm1 7.275 ppm2 6.801 !2
ASSI {736} (( resid 121 and name HN )) (( resid 123 and name HA )) 3.193 1.493 2.053 peak 8431 weight 1.00000E+00 volume 6.41961E+06 ppm1 7.282 ppm2 4.815 !1
ASSI {737} (( resid 121 and name HG2 )) (( resid 121 and name HN )) 2.946 1.246 1.666 peak 8445 weight 1.00000E+00 volume 1.27548E+07 ppm1 7.282 ppm2 1.173 !1
ASSI {738} (( resid 121 and name HB2 )) (( resid 121 and name HN )) 2.571 0.771 0.771 peak 8446 weight 1.00000E+00 volume 4.28840E+07 ppm1 7.282 ppm2 0.885
ASSI {739} (( resid 121 and name HG2 )) (( resid 122 and name HN )) 3.163 1.363 1.363 peak 8801 weight 1.00000E+00 volume 6.95434E+06 ppm1 7.840 ppm2 1.166
ASSI {740} (( resid 121 and name HB2 )) (( resid 122 and name HN )) 2.859 1.058 1.058 peak 8802 weight 1.00000E+00 volume 1.65568E+07 ppm1 7.842 ppm2 0.892
ASSI {741} (( resid 123 and name HN )) (( resid 122 and name HN )) 2.553 0.753 0.753 peak 7866 weight 1.00000E+00 volume 4.58113E+07 ppm1 7.497 ppm2 7.837
ASSI {742} (( resid 123 and name HN )) ( resid 122 and name HD# ) 3.581 1.781 1.781 peak 7868 weight 1.00000E+00 volume 5.03485E+06 ppm1 7.502 ppm2 6.601
ASSI {743} (( resid 123 and name HN )) (( resid 122 and name HA )) 2.875 1.075 1.075 peak 7873 weight 1.00000E+00 volume 1.57281E+07 ppm1 7.500 ppm2 4.369
ASSI {744} (( resid 123 and name HN )) (( resid 122 and name HB2 )) 3.104 1.304 1.304 peak 7881 weight 1.00000E+00 volume 8.14178E+06 ppm1 7.494 ppm2 2.789
ASSI {745} (( resid 122 and name HN )) ( resid 122 and name HD# ) 3.359 1.559 1.559 peak 8787 weight 1.00000E+00 volume 8.44954E+06 ppm1 7.842 ppm2 6.576
ASSI {746} (( resid 122 and name HN )) (( resid 122 and name HA )) 2.807 1.007 1.007 peak 8789 weight 1.00000E+00 volume 1.94343E+07 ppm1 7.842 ppm2 4.371
ASSI {747} (( resid 122 and name HB2 )) (( resid 122 and name HN )) 2.962 1.162 1.162 peak 8794 weight 1.00000E+00 volume 1.21616E+07 ppm1 7.842 ppm2 2.790
ASSI {748} (( resid 122 and name HN )) (( resid 124 and name HG2 )) 3.24 1.44 1.44 peak 8795 weight 1.00000E+00 volume 5.69180E+06 ppm1 7.840 ppm2 2.573
ASSI {749} (( resid 122 and name HN )) (( resid 124 and name HG1 )) 3.178 1.478 2.597 peak 8796 weight 1.00000E+00 volume 6.69307E+06 ppm1 7.843 ppm2 2.542 !1
ASSI {750} (( resid 123 and name HN )) (( resid 123 and name HD2 )) 3.056 1.256 1.256 peak 7864 weight 1.00000E+00 volume 9.28520E+06 ppm1 7.498 ppm2 7.239
ASSI {751} (( resid 123 and name HN )) ( resid 123 and name HB# ) 2.6 0.8 0.8 peak 7877 weight 1.00000E+00 volume 3.87254E+07 ppm1 7.497 ppm2 3.467
ASSI {752} (( resid 123 and name HN )) (( resid 124 and name HG1 )) 3.392 1.692 2.642 peak 7880 weight 1.00000E+00 volume 3.90501E+06 ppm1 7.496 ppm2 2.535 !1
ASSI {753} (( resid 125 and name HN )) (( resid 124 and name HG1 )) 2.859 1.159 1.998 peak 7480 weight 1.00000E+00 volume 1.65717E+07 ppm1 8.876 ppm2 2.557 !1
ASSI {754} (( resid 126 and name HN )) (( resid 124 and name HG2 )) 2.833 1.133 3.143 peak 8412 weight 1.00000E+00 volume 1.79137E+07 ppm1 7.605 ppm2 2.566 !2
ASSI {755} (( resid 126 and name HA )) (( resid 125 and name HN )) 3.082 1.382 2.252 peak 7475 weight 1.00000E+00 volume 8.65425E+06 ppm1 8.873 ppm2 4.903 !1
ASSI {756} (( resid 125 and name HN )) ( resid 125 and name HD# ) 2.966 1.166 1.166 peak 7479 weight 1.00000E+00 volume 1.20302E+07 ppm1 8.877 ppm2 3.242
ASSI {757} (( resid 125 and name HB2 )) (( resid 125 and name HN )) 2.603 0.903 1.353 peak 7484 weight 1.00000E+00 volume 3.83299E+07 ppm1 8.877 ppm2 1.836 !1
ASSI {758} (( resid 126 and name HN )) (( resid 125 and name HN )) 2.393 0.593 0.593 peak 8406 weight 1.00000E+00 volume 8.44849E+07 ppm1 7.608 ppm2 8.876
ASSI {759} (( resid 126 and name HN )) ( resid 125 and name HD# ) 3.181 1.481 2.081 peak 8411 weight 1.00000E+00 volume 6.64082E+06 ppm1 7.604 ppm2 3.229 !1
ASSI {760} (( resid 125 and name HB2 )) (( resid 126 and name HN )) 2.676 0.976 1.676 peak 8418 weight 1.00000E+00 volume 2.97943E+07 ppm1 7.608 ppm2 1.838 !1
ASSI {761} (( resid 170 and name HN )) (( resid 126 and name HA )) 2.785 0.985 0.985 peak 7351 weight 1.00000E+00 volume 2.08243E+07 ppm1 7.295 ppm2 4.917
ASSI {762} (( resid 170 and name HN )) (( resid 126 and name HB2 )) 3.157 1.357 1.357 peak 7357 weight 1.00000E+00 volume 7.06242E+06 ppm1 7.289 ppm2 1.996
ASSI {763} ( resid 126 and name HG# ) (( resid 169 and name HN )) 3.136 1.436 3.606 peak 7496 weight 1.00000E+00 volume 7.47600E+06 ppm1 7.474 ppm2 2.211 !2
ASSI {764} (( resid 127 and name HN )) (( resid 126 and name HA )) 2.68 0.88 0.88 peak 8172 weight 1.00000E+00 volume 2.93791E+07 ppm1 8.130 ppm2 4.915
ASSI {765} (( resid 127 and name HN )) (( resid 126 and name HB2 )) 2.869 1.069 1.069 peak 8179 weight 1.00000E+00 volume 1.60157E+07 ppm1 8.131 ppm2 1.988
ASSI {766} (( resid 126 and name HN )) (( resid 126 and name HA )) 2.722 0.922 0.922 peak 8407 weight 1.00000E+00 volume 2.55226E+07 ppm1 7.606 ppm2 4.918
ASSI {767} ( resid 169 and name HB# ) (( resid 126 and name HN )) 3.67 1.97 3.29 peak 8421 weight 1.00000E+00 volume 6.20540E+06 ppm1 7.603 ppm2 1.473 !2
ASSI {768} (( resid 127 and name HN )) (( resid 126 and name HN )) 2.975 1.275 1.825 peak 9460 weight 1.00000E+00 volume 1.17024E+07 ppm1 8.127 ppm2 7.614 !1
ASSI {769} (( resid 127 and name HN )) (( resid 126 and name HB1 )) 2.918 1.118 1.118 peak 9837 weight 1.00000E+00 volume 1.38416E+07 ppm1 8.128 ppm2 2.117
ASSI {770} (( resid 170 and name HN )) (( resid 127 and name HN )) 3.042 1.241 1.241 peak 7348 weight 1.00000E+00 volume 9.69515E+06 ppm1 7.300 ppm2 8.136
ASSI {771} (( resid 170 and name HN )) (( resid 127 and name HG12)) 3.059 1.359 2.99 peak 7365 weight 1.00000E+00 volume 9.20965E+06 ppm1 7.297 ppm2 0.849 !2
ASSI {772} (( resid 127 and name HN )) (( resid 129 and name HN )) 3.043 1.343 2.563 peak 8168 weight 1.00000E+00 volume 9.66095E+06 ppm1 8.127 ppm2 8.036 !1
ASSI {773} ( resid 170 and name HG1#) (( resid 127 and name HN )) 3.58 1.78 1.78 peak 8189 weight 1.00000E+00 volume 7.57354E+06 ppm1 8.130 ppm2 0.463
ASSI {774} (( resid 127 and name HN )) ( resid 127 and name HD1#) 3.58 1.78 1.78 peak 8191 weight 1.00000E+00 volume 7.57078E+06 ppm1 8.129 ppm2 0.340
ASSI {775} (( resid 172 and name HN )) ( resid 127 and name HD1#) 3.639 1.939 3.069 peak 8512 weight 1.00000E+00 volume 6.63929E+06 ppm1 8.356 ppm2 0.368 !1
ASSI {776} (( resid 169 and name HN )) (( resid 127 and name HN )) 3.223 1.523 2.522 peak 9462 weight 1.00000E+00 volume 5.94684E+06 ppm1 8.126 ppm2 7.461 !1
ASSI {777} (( resid 99 and name HN )) (( resid 129 and name HA )) 3.243 1.543 2.223 peak 9147 weight 1.00000E+00 volume 5.64846E+06 ppm1 8.080 ppm2 4.641 !1
ASSI {778} (( resid 99 and name HN )) (( resid 130 and name HA )) 3.091 1.291 1.291 peak 9779 weight 1.00000E+00 volume 8.44422E+06 ppm1 8.076 ppm2 5.814
ASSI {779} (( resid 138 and name HN )) (( resid 137 and name HB1 )) 3.249 1.449 2.449 peak 6591 weight 1.00000E+00 volume 5.56148E+06 ppm1 9.442 ppm2 2.606
ASSI {780} (( resid 176 and name HN )) (( resid 137 and name HA )) 3.024 1.224 1.224 peak 6843 weight 1.00000E+00 volume 1.01512E+07 ppm1 7.884 ppm2 5.318
ASSI {781} (( resid 175 and name HN )) (( resid 137 and name HZ3 )) 3.225 1.525 4.165 peak 8047 weight 1.00000E+00 volume 5.91133E+06 ppm1 8.463 ppm2 7.286 !3
ASSI {782} (( resid 96 and name HN )) (( resid 137 and name HZ2 )) 3.127 1.427 3.496 peak 8762 weight 1.00000E+00 volume 7.66784E+06 ppm1 9.032 ppm2 7.066 !2
ASSI {783} (( resid 174 and name HN )) (( resid 137 and name HE3 )) 3.235 1.535 4.445 peak 9305 weight 1.00000E+00 volume 5.76882E+06 ppm1 9.538 ppm2 7.346 !2
ASSI {784} (( resid 137 and name HH2 )) (( resid 174 and name HN )) 3.28 1.48 2.48 peak 9307 weight 1.00000E+00 volume 5.14251E+06 ppm1 9.532 ppm2 6.886
OR {784} (( resid 137 and name HD1 )) (( resid 174 and name HN ))
ASSI {785} (( resid 174 and name HN )) (( resid 137 and name HA )) 3.171 1.471 3.491 peak 9312 weight 1.00000E+00 volume 6.81201E+06 ppm1 9.544 ppm2 5.333 !1
ASSI {786} (( resid 94 and name HN )) (( resid 137 and name HE3 )) 3.303 1.603 4.083 peak 9536 weight 1.00000E+00 volume 4.85505E+06 ppm1 8.330 ppm2 7.324 !2
ASSI {787} (( resid 174 and name HN )) (( resid 138 and name HN )) 3.095 1.295 1.295 peak 6586 weight 1.00000E+00 volume 8.35098E+06 ppm1 9.460 ppm2 9.544
ASSI {788} (( resid 176 and name HN )) (( resid 138 and name HN )) 3.234 1.534 2.263 peak 6587 weight 1.00000E+00 volume 5.79158E+06 ppm1 9.453 ppm2 7.894 !1
ASSI {789} (( resid 140 and name HN )) (( resid 138 and name HG11)) 3.261 1.561 4.891 peak 8317 weight 1.00000E+00 volume 5.39884E+06 ppm1 8.965 ppm2 0.674 !2
ASSI {790} (( resid 138 and name HG12)) (( resid 139 and name HN )) 3.285 1.485 1.485 peak 8671 weight 1.00000E+00 volume 5.07745E+06 ppm1 8.968 ppm2 1.490
ASSI {791} (( resid 139 and name HN )) ( resid 138 and name HG2#) 3.296 1.497 1.497 peak 8675 weight 1.00000E+00 volume 1.47874E+07 ppm1 8.970 ppm2 0.320
ASSI {792} ( resid 138 and name HG2#) (( resid 174 and name HN )) 3.559 1.759 1.759 peak 9326 weight 1.00000E+00 volume 7.93061E+06 ppm1 9.534 ppm2 0.335
ASSI {793} (( resid 139 and name HN )) (( resid 151 and name HN )) 3.276 1.576 2.276 peak 7206 weight 1.00000E+00 volume 5.20176E+06 ppm1 8.289 ppm2 8.971 !1
ASSI {794} (( resid 140 and name HN )) (( resid 139 and name HB2 )) 3.213 1.413 1.413 peak 8313 weight 1.00000E+00 volume 6.10192E+06 ppm1 8.970 ppm2 2.961
ASSI {795} (( resid 140 and name HN )) (( resid 139 and name HB1 )) 3.295 1.494 1.494 peak 8314 weight 1.00000E+00 volume 4.95665E+06 ppm1 8.971 ppm2 3.071
ASSI {796} (( resid 139 and name HN )) ( resid 151 and name HD# ) 3.61 1.91 2.91 peak 9484 weight 1.00000E+00 volume 7.08520E+06 ppm1 8.973 ppm2 0.762 !2
ASSI {797} (( resid 150 and name HN )) (( resid 139 and name HB2 )) 3.278 1.478 1.478 peak 9497 weight 1.00000E+00 volume 5.17261E+06 ppm1 8.743 ppm2 2.962
ASSI {798} (( resid 140 and name HN )) (( resid 142 and name HN )) 3.259 1.559 2.409 peak 6723 weight 1.00000E+00 volume 5.42150E+06 ppm1 8.071 ppm2 8.963 !1
ASSI {799} (( resid 142 and name HN )) (( resid 140 and name HA )) 3.137 1.337 1.337 peak 6728 weight 1.00000E+00 volume 7.46057E+06 ppm1 8.073 ppm2 5.755
ASSI {800} (( resid 140 and name HB1 )) (( resid 142 and name HN )) 2.795 0.995 0.995 peak 6738 weight 1.00000E+00 volume 2.02025E+07 ppm1 8.073 ppm2 3.582
ASSI {801} (( resid 140 and name HB1 )) (( resid 146 and name HN )) 2.932 1.132 1.132 peak 6951 weight 1.00000E+00 volume 1.32607E+07 ppm1 6.136 ppm2 3.575
ASSI {802} (( resid 140 and name HB2 )) (( resid 146 and name HN )) 3.008 1.208 1.208 peak 6953 weight 1.00000E+00 volume 1.06402E+07 ppm1 6.134 ppm2 3.317
ASSI {803} (( resid 140 and name HN )) (( resid 150 and name HN )) 3.323 1.623 2.063 peak 8293 weight 1.00000E+00 volume 4.62088E+06 ppm1 8.966 ppm2 8.744 !1
ASSI {804} (( resid 140 and name HN )) (( resid 171 and name HN )) 3.229 1.429 1.429 peak 8296 weight 1.00000E+00 volume 5.86344E+06 ppm1 8.966 ppm2 8.550
ASSI {805} (( resid 140 and name HN )) ( resid 150 and name HD# ) 3.471 1.671 1.671 peak 8297 weight 1.00000E+00 volume 6.47688E+06 ppm1 8.969 ppm2 7.155
ASSI {806} (( resid 140 and name HN )) (( resid 174 and name HE )) 3.138 1.438 4.787 peak 8299 weight 1.00000E+00 volume 7.44696E+06 ppm1 8.955 ppm2 6.673 !2
ASSI {807} (( resid 140 and name HN )) (( resid 140 and name HA )) 3.043 1.243 1.243 peak 8302 weight 1.00000E+00 volume 9.65529E+06 ppm1 8.963 ppm2 5.774
ASSI {808} (( resid 140 and name HN )) (( resid 174 and name HA )) 3.142 1.442 5.362 peak 8304 weight 1.00000E+00 volume 7.36519E+06 ppm1 8.965 ppm2 5.243 !2
ASSI {809} (( resid 140 and name HN )) (( resid 149 and name HA )) 3.337 1.637 2.047 peak 8305 weight 1.00000E+00 volume 4.45880E+06 ppm1 8.965 ppm2 4.922 !1
ASSI {810} (( resid 140 and name HN )) (( resid 173 and name HB1 )) 3.067 1.267 1.267 peak 8310 weight 1.00000E+00 volume 9.03224E+06 ppm1 8.963 ppm2 3.538
ASSI {811} (( resid 140 and name HN )) (( resid 140 and name HB2 )) 3.111 1.311 1.311 peak 8312 weight 1.00000E+00 volume 8.00464E+06 ppm1 8.963 ppm2 3.314
ASSI {812} (( resid 140 and name HN )) ( resid 170 and name HG1#) 3.2 1.5 1.99 peak 8318 weight 1.00000E+00 volume 1.89466E+07 ppm1 8.964 ppm2 0.480 !1
ASSI {813} (( resid 172 and name HN )) (( resid 140 and name HB2 )) 3.075 1.275 1.275 peak 8499 weight 1.00000E+00 volume 8.81978E+06 ppm1 8.361 ppm2 3.318
ASSI {814} (( resid 145 and name HN )) ( resid 140 and name HE# ) 3.282 1.582 3.542 peak 8971 weight 1.00000E+00 volume 1.02505E+07 ppm1 7.879 ppm2 6.624 !1
ASSI {815} (( resid 145 and name HN )) (( resid 140 and name HB1 )) 3.183 1.382 1.382 peak 8977 weight 1.00000E+00 volume 6.61345E+06 ppm1 7.876 ppm2 3.583
ASSI {816} (( resid 142 and name HN )) (( resid 141 and name HA )) 2.94 1.14 1.14 peak 6732 weight 1.00000E+00 volume 1.29584E+07 ppm1 8.072 ppm2 4.407
ASSI {817} (( resid 142 and name HN )) (( resid 141 and name HB1 )) 2.756 0.956 0.956 peak 6741 weight 1.00000E+00 volume 2.28819E+07 ppm1 8.073 ppm2 2.382
ASSI {818} (( resid 172 and name HN )) (( resid 141 and name HA )) 2.721 1.021 3.922 peak 8494 weight 1.00000E+00 volume 2.55709E+07 ppm1 8.366 ppm2 4.417 !3
ASSI {819} (( resid 171 and name HN )) (( resid 141 and name HA )) 2.613 0.8135 0.8135 peak 8852 weight 1.00000E+00 volume 3.69026E+07 ppm1 8.548 ppm2 4.415
ASSI {820} (( resid 142 and name HN )) (( resid 171 and name HN )) 3.155 1.455 1.996 peak 6721 weight 1.00000E+00 volume 7.09342E+06 ppm1 8.068 ppm2 8.553 !1
ASSI {821} (( resid 145 and name HN )) (( resid 142 and name HN )) 3.155 1.455 2.475 peak 6725 weight 1.00000E+00 volume 7.11015E+06 ppm1 8.066 ppm2 7.880 !1
ASSI {822} (( resid 142 and name HN )) ( resid 150 and name HE# ) 3.536 1.836 2.286 peak 6726 weight 1.00000E+00 volume 5.57136E+06 ppm1 8.075 ppm2 6.718 !1
ASSI {823} (( resid 142 and name HN )) (( resid 142 and name HA )) 2.968 1.167 1.167 peak 6730 weight 1.00000E+00 volume 1.19558E+07 ppm1 8.073 ppm2 4.984
ASSI {824} (( resid 142 and name HN )) (( resid 147 and name HA1 )) 2.949 1.149 1.149 peak 6733 weight 1.00000E+00 volume 1.26372E+07 ppm1 8.070 ppm2 4.312
ASSI {825} (( resid 143 and name HD2 )) (( resid 142 and name HN )) 2.82 1.12 2.28 peak 6737 weight 1.00000E+00 volume 1.86325E+07 ppm1 8.073 ppm2 3.652 !1
ASSI {826} (( resid 145 and name HB1 )) (( resid 142 and name HN )) 3.248 1.548 4.598 peak 6745 weight 1.00000E+00 volume 5.57484E+06 ppm1 8.059 ppm2 1.872 !2
ASSI {827} (( resid 142 and name HN )) ( resid 146 and name HG# ) 2.681 0.981 1.851 peak 6749 weight 1.00000E+00 volume 2.93183E+07 ppm1 8.073 ppm2 1.587 !1
OR {827} (( resid 146 and name HB2 )) (( resid 142 and name HN ))
ASSI {828} ( resid 142 and name HD1#) (( resid 142 and name HN )) 3.025 1.225 1.225 peak 6750 weight 1.00000E+00 volume 3.04132E+07 ppm1 8.072 ppm2 0.977
ASSI {829} ( resid 142 and name HD2#) (( resid 142 and name HN )) 3.03 1.231 1.231 peak 6751 weight 1.00000E+00 volume 2.99754E+07 ppm1 8.072 ppm2 0.899
ASSI {830} (( resid 146 and name HN )) (( resid 142 and name HN )) 3.028 1.228 1.228 peak 6932 weight 1.00000E+00 volume 1.00530E+07 ppm1 6.137 ppm2 8.079
ASSI {831} (( resid 146 and name HN )) ( resid 142 and name HB# ) 2.816 1.016 1.016 peak 6973 weight 1.00000E+00 volume 1.89088E+07 ppm1 6.138 ppm2 1.464
ASSI {832} (( resid 146 and name HN )) ( resid 142 and name HD1#) 3.456 1.656 1.656 peak 6974 weight 1.00000E+00 volume 1.00564E+07 ppm1 6.138 ppm2 0.971
ASSI {833} (( resid 146 and name HN )) ( resid 142 and name HD2#) 3.293 1.593 2.653 peak 6975 weight 1.00000E+00 volume 1.49253E+07 ppm1 6.134 ppm2 0.899 !1
ASSI {834} (( resid 147 and name HN )) (( resid 142 and name HN )) 3.306 1.506 1.506 peak 7815 weight 1.00000E+00 volume 4.81606E+06 ppm1 8.341 ppm2 8.064
ASSI {835} (( resid 147 and name HN )) ( resid 142 and name HD1#) 3.718 1.917 1.917 peak 7827 weight 1.00000E+00 volume 5.59966E+06 ppm1 8.340 ppm2 0.968
ASSI {836} (( resid 147 and name HN )) ( resid 142 and name HD2#) 3.362 1.662 2.882 peak 7829 weight 1.00000E+00 volume 1.25805E+07 ppm1 8.339 ppm2 0.892 !2
ASSI {837} (( resid 171 and name HN )) (( resid 142 and name HA )) 3.354 1.654 2.284 peak 8851 weight 1.00000E+00 volume 4.27730E+06 ppm1 8.545 ppm2 5.004 !1
ASSI {838} (( resid 143 and name HA )) (( resid 142 and name HN )) 3.267 1.567 2.157 peak 9372 weight 1.00000E+00 volume 5.31132E+06 ppm1 8.069 ppm2 4.161 !1
ASSI {839} (( resid 142 and name HN )) (( resid 147 and name HA2 )) 2.887 1.187 1.617 peak 9373 weight 1.00000E+00 volume 1.51691E+07 ppm1 8.078 ppm2 3.893 !1
ASSI {840} (( resid 142 and name HN )) (( resid 143 and name HG1 )) 3.177 1.477 4.047 peak 9374 weight 1.00000E+00 volume 6.70079E+06 ppm1 8.072 ppm2 2.026 !2
ASSI {841} (( resid 147 and name HN )) ( resid 142 and name HB# ) 3.099 1.299 1.299 peak 9632 weight 1.00000E+00 volume 8.25731E+06 ppm1 8.354 ppm2 1.467
OR {841} (( resid 147 and name HN )) (( resid 142 and name HG ))
ASSI {842} (( resid 143 and name HA )) (( resid 146 and name HN )) 3.142 1.342 1.342 peak 6949 weight 1.00000E+00 volume 7.36279E+06 ppm1 6.137 ppm2 4.159
ASSI {843} (( resid 143 and name HD2 )) (( resid 146 and name HN )) 3.045 1.345 2.775 peak 6952 weight 1.00000E+00 volume 9.59012E+06 ppm1 6.140 ppm2 3.644 !2
ASSI {844} (( resid 144 and name HN )) (( resid 143 and name HB2 )) 2.933 1.133 1.133 peak 7598 weight 1.00000E+00 volume 1.32403E+07 ppm1 9.676 ppm2 1.816
ASSI {845} (( resid 144 and name HN )) (( resid 143 and name HG1 )) 2.982 1.282 2.183 peak 7600 weight 1.00000E+00 volume 1.14563E+07 ppm1 9.675 ppm2 2.017 !1
ASSI {846} (( resid 143 and name HA )) (( resid 172 and name HN )) 2.955 1.155 1.155 peak 8496 weight 1.00000E+00 volume 1.24033E+07 ppm1 8.356 ppm2 4.167
ASSI {847} (( resid 143 and name HB1 )) (( resid 172 and name HN )) 2.992 1.292 1.652 peak 8500 weight 1.00000E+00 volume 1.11614E+07 ppm1 8.362 ppm2 2.423 !1
ASSI {848} (( resid 143 and name HB2 )) (( resid 172 and name HN )) 3.133 1.433 2.573 peak 8503 weight 1.00000E+00 volume 7.54415E+06 ppm1 8.361 ppm2 1.837 !1
ASSI {849} (( resid 172 and name HN )) (( resid 143 and name HG2 )) 3.185 1.485 4.315 peak 8504 weight 1.00000E+00 volume 6.56206E+06 ppm1 8.359 ppm2 2.035 !2
ASSI {850} (( resid 143 and name HB1 )) (( resid 171 and name HN )) 2.978 1.278 3.958 peak 8856 weight 1.00000E+00 volume 1.16178E+07 ppm1 8.548 ppm2 2.422 !3
ASSI {851} (( resid 143 and name HB1 )) (( resid 145 and name HN )) 3.102 1.402 2.152 peak 8984 weight 1.00000E+00 volume 8.19192E+06 ppm1 7.878 ppm2 2.430 !1
ASSI {852} (( resid 144 and name HN )) (( resid 143 and name HA )) 2.672 0.8725 0.8725 peak 9417 weight 1.00000E+00 volume 3.01164E+07 ppm1 9.677 ppm2 4.162
ASSI {853} (( resid 145 and name HN )) (( resid 143 and name HA )) 2.865 1.065 1.065 peak 9491 weight 1.00000E+00 volume 1.62454E+07 ppm1 7.880 ppm2 4.154
ASSI {854} (( resid 144 and name HN )) (( resid 146 and name HN )) 3.308 1.508 1.508 peak 6940 weight 1.00000E+00 volume 4.79574E+06 ppm1 6.139 ppm2 9.679
ASSI {855} (( resid 144 and name HN )) (( resid 144 and name HD22)) 3.23 1.43 1.43 peak 7083 weight 1.00000E+00 volume 5.84092E+06 ppm1 6.752 ppm2 9.667
ASSI {856} (( resid 144 and name HA )) (( resid 144 and name HD21)) 3.093 1.292 1.292 peak 7087 weight 1.00000E+00 volume 8.40969E+06 ppm1 7.387 ppm2 3.136
ASSI {857} (( resid 144 and name HN )) (( resid 145 and name HN )) 2.913 1.113 1.113 peak 7580 weight 1.00000E+00 volume 1.40652E+07 ppm1 9.681 ppm2 7.874
ASSI {858} (( resid 144 and name HN )) (( resid 144 and name HD21)) 3.151 1.35 1.35 peak 7582 weight 1.00000E+00 volume 7.19157E+06 ppm1 9.670 ppm2 7.376
ASSI {859} (( resid 144 and name HN )) (( resid 172 and name HA )) 3.038 1.338 3.859 peak 7588 weight 1.00000E+00 volume 9.76752E+06 ppm1 9.680 ppm2 4.566 !2
ASSI {860} (( resid 144 and name HN )) (( resid 144 and name HB2 )) 2.908 1.108 1.108 peak 7595 weight 1.00000E+00 volume 1.42795E+07 ppm1 9.679 ppm2 2.713
ASSI {861} (( resid 144 and name HN )) (( resid 144 and name HB1 )) 2.971 1.171 1.171 peak 7596 weight 1.00000E+00 volume 1.18561E+07 ppm1 9.675 ppm2 2.558
ASSI {862} (( resid 145 and name HN )) (( resid 144 and name HA )) 2.956 1.156 1.156 peak 8979 weight 1.00000E+00 volume 1.23813E+07 ppm1 7.877 ppm2 3.150
ASSI {863} (( resid 144 and name HB2 )) (( resid 145 and name HN )) 3.103 1.302 1.302 peak 8981 weight 1.00000E+00 volume 8.17827E+06 ppm1 7.876 ppm2 2.715
ASSI {864} (( resid 144 and name HN )) (( resid 144 and name HA )) 2.625 0.8255 0.8255 peak 9418 weight 1.00000E+00 volume 3.53547E+07 ppm1 9.680 ppm2 3.150
ASSI {865} (( resid 144 and name HB2 )) (( resid 146 and name HN )) 3.245 1.445 1.445 peak 9564 weight 1.00000E+00 volume 5.61884E+06 ppm1 6.132 ppm2 2.724
ASSI {866} (( resid 145 and name HN )) (( resid 146 and name HN )) 2.647 0.847 0.847 peak 6931 weight 1.00000E+00 volume 3.28458E+07 ppm1 6.141 ppm2 7.873
ASSI {867} (( resid 146 and name HN )) (( resid 145 and name HA )) 2.731 0.9305 0.9305 peak 6957 weight 1.00000E+00 volume 2.48182E+07 ppm1 6.134 ppm2 2.838
ASSI {868} (( resid 146 and name HN )) (( resid 145 and name HB1 )) 2.695 0.995 1.784 peak 6967 weight 1.00000E+00 volume 2.79917E+07 ppm1 6.135 ppm2 1.861 !1
ASSI {869} (( resid 145 and name HN )) (( resid 172 and name HN )) 3.099 1.399 2.299 peak 8485 weight 1.00000E+00 volume 8.26440E+06 ppm1 8.353 ppm2 7.888 !1
ASSI {870} (( resid 145 and name HN )) ( resid 172 and name HB# ) 2.829 1.129 2.709 peak 8974 weight 1.00000E+00 volume 1.81184E+07 ppm1 7.879 ppm2 4.223 !2
ASSI {871} (( resid 145 and name HN )) (( resid 145 and name HB2 )) 2.869 1.069 1.069 peak 8980 weight 1.00000E+00 volume 1.60421E+07 ppm1 7.878 ppm2 2.935
ASSI {872} (( resid 145 and name HN )) (( resid 145 and name HA )) 2.817 1.017 1.017 peak 8982 weight 1.00000E+00 volume 1.88303E+07 ppm1 7.876 ppm2 2.829
ASSI {873} (( resid 145 and name HN )) (( resid 145 and name HB1 )) 2.833 1.133 1.463 peak 8986 weight 1.00000E+00 volume 1.79242E+07 ppm1 7.876 ppm2 1.859 !1
ASSI {874} (( resid 145 and name HN )) (( resid 146 and name HB2 )) 3.125 1.325 1.325 peak 8989 weight 1.00000E+00 volume 7.69955E+06 ppm1 7.880 ppm2 1.577
ASSI {875} (( resid 146 and name HN )) (( resid 145 and name HB2 )) 2.926 1.226 1.766 peak 9562 weight 1.00000E+00 volume 1.34918E+07 ppm1 6.137 ppm2 2.945 !1
ASSI {876} (( resid 146 and name HN )) ( resid 146 and name HD# ) 2.873 1.173 1.593 peak 6954 weight 1.00000E+00 volume 1.58507E+07 ppm1 6.137 ppm2 3.215 !1
ASSI {877} (( resid 146 and name HB1 )) (( resid 146 and name HN )) 2.702 0.902 0.902 peak 6968 weight 1.00000E+00 volume 2.73079E+07 ppm1 6.136 ppm2 1.912
ASSI {878} (( resid 147 and name HN )) (( resid 146 and name HN )) 3.13 1.33 1.33 peak 7817 weight 1.00000E+00 volume 7.58840E+06 ppm1 8.342 ppm2 6.134
ASSI {879} (( resid 147 and name HN )) (( resid 146 and name HB1 )) 2.849 1.05 1.05 peak 7824 weight 1.00000E+00 volume 1.70117E+07 ppm1 8.339 ppm2 1.913
ASSI {880} (( resid 147 and name HN )) ( resid 146 and name HG# ) 2.707 0.9065 0.9065 peak 7825 weight 1.00000E+00 volume 2.68563E+07 ppm1 8.349 ppm2 1.594
OR {880} (( resid 147 and name HN )) (( resid 146 and name HB2 ))
ASSI {881} (( resid 147 and name HN )) (( resid 148 and name HN )) 3.118 1.318 1.318 peak 7814 weight 1.00000E+00 volume 7.85683E+06 ppm1 8.344 ppm2 8.636
ASSI {882} (( resid 147 and name HN )) (( resid 147 and name HA2 )) 2.839 1.039 1.039 peak 7820 weight 1.00000E+00 volume 1.75657E+07 ppm1 8.337 ppm2 3.892
ASSI {883} (( resid 148 and name HG2 )) (( resid 151 and name HN )) 2.997 1.297 4.877 peak 7213 weight 1.00000E+00 volume 1.10115E+07 ppm1 8.284 ppm2 1.854 !1
ASSI {884} (( resid 149 and name HB2 )) (( resid 61 and name HN )) 3.34 1.54 1.54 peak 7838 weight 1.00000E+00 volume 4.42591E+06 ppm1 8.233 ppm2 1.770
ASSI {885} (( resid 165 and name HN )) ( resid 150 and name HE# ) 3.351 1.55 1.55 peak 7003 weight 1.00000E+00 volume 8.62756E+06 ppm1 7.109 ppm2 6.728
ASSI {886} (( resid 165 and name HN )) (( resid 150 and name HB2 )) 3.283 1.583 3.313 peak 7016 weight 1.00000E+00 volume 5.10155E+06 ppm1 7.110 ppm2 2.525 !2
ASSI {887} (( resid 150 and name HB1 )) (( resid 151 and name HN )) 3.189 1.389 1.389 peak 7210 weight 1.00000E+00 volume 6.49460E+06 ppm1 8.276 ppm2 3.591
ASSI {888} (( resid 167 and name HN )) ( resid 150 and name HE# ) 3.474 1.774 2.264 peak 8027 weight 1.00000E+00 volume 6.42821E+06 ppm1 7.642 ppm2 6.718 !1
ASSI {889} (( resid 150 and name HN )) ( resid 150 and name HE# ) 3.582 1.782 1.782 peak 9184 weight 1.00000E+00 volume 5.02281E+06 ppm1 8.743 ppm2 6.710
ASSI {890} ( resid 150 and name HE# ) (( resid 166 and name HN )) 3.116 1.316 1.316 peak 9199 weight 1.00000E+00 volume 1.57907E+07 ppm1 8.692 ppm2 6.718
ASSI {891} (( resid 151 and name HN )) (( resid 61 and name HA )) 3.186 1.486 4.516 peak 7208 weight 1.00000E+00 volume 6.54697E+06 ppm1 8.288 ppm2 4.854 !2
ASSI {892} (( resid 151 and name HN )) (( resid 151 and name HG )) 3.118 1.418 1.848 peak 7214 weight 1.00000E+00 volume 7.85360E+06 ppm1 8.286 ppm2 1.353 !1
ASSI {893} ( resid 151 and name HD# ) (( resid 151 and name HN )) 3.213 1.413 1.413 peak 7216 weight 1.00000E+00 volume 1.83255E+07 ppm1 8.285 ppm2 0.754
ASSI {894} (( resid 165 and name HN )) (( resid 151 and name HN )) 3.261 1.561 5.141 peak 9808 weight 1.00000E+00 volume 5.40178E+06 ppm1 7.110 ppm2 8.300 !2
ASSI {895} (( resid 163 and name HN )) (( resid 157 and name HB2 )) 3.225 1.525 2.905 peak 7705 weight 1.00000E+00 volume 5.91422E+06 ppm1 7.600 ppm2 3.201 !2
ASSI {896} (( resid 162 and name HN )) (( resid 157 and name HB1 )) 3.342 1.642 2.072 peak 8120 weight 1.00000E+00 volume 4.40694E+06 ppm1 8.153 ppm2 3.812 !1
ASSI {897} (( resid 162 and name HN )) ( resid 159 and name HE# ) 3.276 1.576 2.356 peak 8124 weight 1.00000E+00 volume 5.20237E+06 ppm1 8.162 ppm2 2.885 !1
ASSI {898} (( resid 162 and name HN )) (( resid 159 and name HB1 )) 2.882 1.082 1.082 peak 8127 weight 1.00000E+00 volume 1.54089E+07 ppm1 8.157 ppm2 1.570
ASSI {899} (( resid 162 and name HN )) (( resid 159 and name HB2 )) 3.086 1.286 1.286 peak 9458 weight 1.00000E+00 volume 8.56787E+06 ppm1 8.161 ppm2 1.945
ASSI {900} (( resid 162 and name HN )) (( resid 160 and name HB1 )) 3.199 1.499 2.218 peak 8131 weight 1.00000E+00 volume 6.33119E+06 ppm1 8.158 ppm2 1.017 !1
ASSI {901} (( resid 163 and name HN )) (( resid 160 and name HA )) 3.094 1.394 1.924 peak 9425 weight 1.00000E+00 volume 8.38202E+06 ppm1 7.603 ppm2 1.047 !1
ASSI {902} (( resid 165 and name HN )) (( resid 160 and name HB1 )) 3.094 1.394 4.144 peak 9811 weight 1.00000E+00 volume 8.36718E+06 ppm1 7.117 ppm2 1.027 !4
ASSI {903} (( resid 165 and name HN )) ( resid 161 and name HD1#) 2.907 1.207 1.597 peak 7025 weight 1.00000E+00 volume 4.28708E+07 ppm1 7.113 ppm2 0.738 !1
OR {903} (( resid 165 and name HN )) ( resid 161 and name HG2#)
ASSI {904} (( resid 164 and name HN )) (( resid 161 and name HB )) 3.179 1.379 1.379 peak 8912 weight 1.00000E+00 volume 6.67548E+06 ppm1 7.817 ppm2 1.665
ASSI {905} (( resid 165 and name HN )) (( resid 161 and name HG11)) 3.116 1.416 3.436 peak 9573 weight 1.00000E+00 volume 7.89104E+06 ppm1 7.113 ppm2 1.261 !2
ASSI {906} (( resid 167 and name HN )) ( resid 161 and name HG2#) 3.328 1.528 1.528 peak 9653 weight 1.00000E+00 volume 1.37002E+07 ppm1 7.644 ppm2 0.717
ASSI {907} (( resid 163 and name HN )) (( resid 162 and name HB2 )) 3.13 1.33 1.33 peak 7703 weight 1.00000E+00 volume 7.59908E+06 ppm1 7.605 ppm2 3.133
ASSI {908} (( resid 164 and name HN )) (( resid 162 and name HN )) 2.941 1.241 1.68 peak 8111 weight 1.00000E+00 volume 1.29314E+07 ppm1 8.157 ppm2 7.816 !1
ASSI {909} (( resid 163 and name HN )) (( resid 162 and name HN )) 2.671 0.871 0.871 peak 8112 weight 1.00000E+00 volume 3.02625E+07 ppm1 8.155 ppm2 7.601
ASSI {910} (( resid 162 and name HN )) ( resid 165 and name HB# ) 3.518 1.718 1.718 peak 8133 weight 1.00000E+00 volume 8.71251E+06 ppm1 8.153 ppm2 0.843
ASSI {911} (( resid 163 and name HE1 )) (( resid 166 and name HN )) 3.256 1.556 2.596 peak 7239 weight 1.00000E+00 volume 5.45928E+06 ppm1 9.775 ppm2 8.679 !1
ASSI {912} (( resid 163 and name HE1 )) (( resid 165 and name HA )) 3.178 1.377 1.377 peak 7256 weight 1.00000E+00 volume 6.69048E+06 ppm1 9.773 ppm2 4.519
ASSI {913} (( resid 163 and name HN )) (( resid 163 and name HA )) 2.933 1.133 1.133 peak 7699 weight 1.00000E+00 volume 1.32401E+07 ppm1 7.608 ppm2 5.323
ASSI {914} (( resid 163 and name HN )) (( resid 164 and name HA2 )) 3.093 1.393 1.992 peak 7702 weight 1.00000E+00 volume 8.40826E+06 ppm1 7.601 ppm2 3.757 !1
ASSI {915} (( resid 163 and name HN )) (( resid 163 and name HB2 )) 3.199 1.399 1.399 peak 7706 weight 1.00000E+00 volume 6.32671E+06 ppm1 7.599 ppm2 2.504
ASSI {916} (( resid 163 and name HN )) ( resid 165 and name HB# ) 3.833 2.034 2.034 peak 7709 weight 1.00000E+00 volume 4.39630E+06 ppm1 7.598 ppm2 0.829
ASSI {917} (( resid 163 and name HE1 )) (( resid 167 and name HN )) 3.289 1.589 2.559 peak 8025 weight 1.00000E+00 volume 5.02058E+06 ppm1 7.644 ppm2 9.768 !1
ASSI {918} (( resid 164 and name HN )) (( resid 163 and name HN )) 2.57 0.77 0.77 peak 8900 weight 1.00000E+00 volume 4.31296E+07 ppm1 7.818 ppm2 7.605
ASSI {919} (( resid 164 and name HN )) (( resid 163 and name HD1 )) 3.316 1.516 1.516 peak 8904 weight 1.00000E+00 volume 4.69785E+06 ppm1 7.819 ppm2 6.231
ASSI {920} (( resid 164 and name HN )) (( resid 163 and name HA )) 2.948 1.148 1.148 peak 8905 weight 1.00000E+00 volume 1.26621E+07 ppm1 7.819 ppm2 5.325
ASSI {921} (( resid 164 and name HN )) (( resid 163 and name HB2 )) 3.211 1.411 1.411 peak 8911 weight 1.00000E+00 volume 6.13838E+06 ppm1 7.820 ppm2 2.496
ASSI {922} (( resid 165 and name HN )) (( resid 163 and name HE1 )) 3.202 1.402 1.402 peak 9569 weight 1.00000E+00 volume 6.27443E+06 ppm1 7.113 ppm2 9.762
ASSI {923} (( resid 165 and name HN )) (( resid 163 and name HD1 )) 3.136 1.336 1.336 peak 9570 weight 1.00000E+00 volume 7.48544E+06 ppm1 7.114 ppm2 6.218
ASSI {924} (( resid 165 and name HN )) (( resid 163 and name HA )) 3.377 1.577 1.577 peak 9571 weight 1.00000E+00 volume 4.04765E+06 ppm1 7.116 ppm2 5.320
ASSI {925} (( resid 164 and name HN )) (( resid 164 and name HA1 )) 2.485 0.685 0.685 peak 8906 weight 1.00000E+00 volume 5.88666E+07 ppm1 7.820 ppm2 4.567
ASSI {926} (( resid 164 and name HN )) (( resid 164 and name HA2 )) 2.492 0.692 0.692 peak 8908 weight 1.00000E+00 volume 5.74206E+07 ppm1 7.820 ppm2 3.758
ASSI {927} (( resid 164 and name HN )) ( resid 165 and name HB# ) 3.325 1.525 1.525 peak 8913 weight 1.00000E+00 volume 1.37748E+07 ppm1 7.820 ppm2 0.828
ASSI {928} (( resid 165 and name HN )) (( resid 164 and name HA1 )) 2.652 0.8525 0.8525 peak 9387 weight 1.00000E+00 volume 3.22111E+07 ppm1 7.114 ppm2 4.565
ASSI {929} (( resid 165 and name HN )) (( resid 164 and name HN )) 2.562 0.7625 0.7625 peak 9568 weight 1.00000E+00 volume 4.42052E+07 ppm1 7.113 ppm2 7.817
ASSI {930} (( resid 165 and name HN )) (( resid 166 and name HN )) 2.934 1.234 1.814 peak 7001 weight 1.00000E+00 volume 1.32059E+07 ppm1 7.113 ppm2 8.683 !1
ASSI {931} (( resid 165 and name HN )) (( resid 168 and name HD1 )) 3.371 1.671 5.041 peak 7014 weight 1.00000E+00 volume 4.10900E+06 ppm1 7.111 ppm2 3.653 !2
ASSI {932} (( resid 165 and name HN )) (( resid 167 and name HN )) 2.994 1.294 2.523 peak 8026 weight 1.00000E+00 volume 1.10956E+07 ppm1 7.646 ppm2 7.105 !2
ASSI {933} (( resid 167 and name HN )) (( resid 165 and name HA )) 2.61 0.91 1.32 peak 8032 weight 1.00000E+00 volume 3.73915E+07 ppm1 7.642 ppm2 4.516 !1
ASSI {934} (( resid 166 and name HN )) (( resid 165 and name HA )) 2.406 0.606 0.606 peak 9203 weight 1.00000E+00 volume 8.00333E+07 ppm1 8.689 ppm2 4.505
ASSI {935} (( resid 166 and name HN )) ( resid 165 and name HB# ) 2.819 1.019 1.019 peak 9207 weight 1.00000E+00 volume 5.61605E+07 ppm1 8.691 ppm2 0.827
ASSI {936} (( resid 165 and name HN )) (( resid 165 and name HA )) 2.627 0.8275 0.8275 peak 9809 weight 1.00000E+00 volume 3.51717E+07 ppm1 7.113 ppm2 4.499
ASSI {937} (( resid 167 and name HN )) (( resid 166 and name HN )) 2.377 0.577 0.577 peak 8024 weight 1.00000E+00 volume 8.99295E+07 ppm1 7.644 ppm2 8.689
ASSI {938} (( resid 167 and name HN )) ( resid 166 and name HB# ) 2.701 0.901 0.901 peak 8040 weight 1.00000E+00 volume 8.20067E+07 ppm1 7.644 ppm2 1.435
ASSI {939} (( resid 166 and name HN )) (( resid 167 and name HA )) 3.171 1.471 2.161 peak 9201 weight 1.00000E+00 volume 6.81505E+06 ppm1 8.685 ppm2 4.923 !1
ASSI {940} (( resid 168 and name HA )) (( resid 166 and name HN )) 3.138 1.438 4.327 peak 9202 weight 1.00000E+00 volume 7.44848E+06 ppm1 8.688 ppm2 4.610 !2
ASSI {941} (( resid 166 and name HN )) ( resid 166 and name HB# ) 2.593 0.7925 0.7925 peak 9206 weight 1.00000E+00 volume 1.19205E+08 ppm1 8.689 ppm2 1.432
ASSI {942} (( resid 169 and name HN )) (( resid 167 and name HB2 )) 2.752 0.952 0.952 peak 7492 weight 1.00000E+00 volume 2.31270E+07 ppm1 7.470 ppm2 4.166
ASSI {943} (( resid 169 and name HN )) (( resid 167 and name HB1 )) 2.766 1.066 1.896 peak 7495 weight 1.00000E+00 volume 2.21482E+07 ppm1 7.469 ppm2 3.771 !1
ASSI {944} (( resid 167 and name HN )) (( resid 167 and name HA )) 2.625 0.8255 0.8255 peak 8028 weight 1.00000E+00 volume 3.54048E+07 ppm1 7.643 ppm2 4.923
ASSI {945} (( resid 167 and name HB2 )) (( resid 167 and name HN )) 2.518 0.818 1.568 peak 8035 weight 1.00000E+00 volume 5.19766E+07 ppm1 7.645 ppm2 4.163 !1
ASSI {946} (( resid 168 and name HD1 )) (( resid 167 and name HN )) 2.757 1.057 1.967 peak 8037 weight 1.00000E+00 volume 2.27740E+07 ppm1 7.643 ppm2 3.670 !1
ASSI {947} (( resid 167 and name HN )) ( resid 168 and name HG# ) 3.003 1.303 2.853 peak 8041 weight 1.00000E+00 volume 1.08045E+07 ppm1 7.645 ppm2 1.696 !1
ASSI {948} (( resid 169 and name HN )) (( resid 167 and name HN )) 3.104 1.304 1.304 peak 9604 weight 1.00000E+00 volume 8.15695E+06 ppm1 7.459 ppm2 7.655
ASSI {949} (( resid 168 and name HA )) (( resid 167 and name HN )) 3.196 1.496 2.156 peak 9650 weight 1.00000E+00 volume 6.38476E+06 ppm1 7.655 ppm2 4.608 !1
ASSI {950} (( resid 169 and name HN )) (( resid 168 and name HA )) 2.696 0.8965 0.8965 peak 7490 weight 1.00000E+00 volume 2.77834E+07 ppm1 7.471 ppm2 4.595
ASSI {951} (( resid 169 and name HN )) (( resid 168 and name HD2 )) 2.689 0.889 0.889 peak 7493 weight 1.00000E+00 volume 2.84779E+07 ppm1 7.473 ppm2 3.720
ASSI {952} (( resid 169 and name HN )) (( resid 168 and name HD1 )) 2.843 1.143 1.623 peak 7494 weight 1.00000E+00 volume 1.73297E+07 ppm1 7.471 ppm2 3.648 !1
ASSI {953} (( resid 169 and name HN )) (( resid 168 and name HB2 )) 2.693 0.993 1.764 peak 9409 weight 1.00000E+00 volume 2.80753E+07 ppm1 7.470 ppm2 1.661 !1
ASSI {954} (( resid 170 and name HN )) (( resid 169 and name HN )) 2.891 1.191 1.701 peak 7346 weight 1.00000E+00 volume 1.50001E+07 ppm1 7.296 ppm2 7.473 !1
ASSI {955} (( resid 170 and name HN )) ( resid 169 and name HB# ) 2.841 1.041 1.041 peak 7360 weight 1.00000E+00 volume 5.24495E+07 ppm1 7.294 ppm2 1.459
ASSI {956} (( resid 169 and name HN )) ( resid 169 and name HB# ) 2.478 0.6775 0.6775 peak 7500 weight 1.00000E+00 volume 1.81842E+08 ppm1 7.470 ppm2 1.457
ASSI {957} (( resid 169 and name HN )) ( resid 170 and name HG2#) 3.574 1.874 2.584 peak 7503 weight 1.00000E+00 volume 7.67434E+06 ppm1 7.474 ppm2 0.805 !1
ASSI {958} (( resid 170 and name HN )) (( resid 171 and name HE21)) 3.465 1.765 3.465 peak 7347 weight 1.00000E+00 volume 3.27899E+06 ppm1 7.291 ppm2 7.690 !2
ASSI {959} (( resid 170 and name HN )) ( resid 170 and name HG1#) 3.375 1.575 1.575 peak 7366 weight 1.00000E+00 volume 1.21864E+07 ppm1 7.299 ppm2 0.472
ASSI {960} (( resid 170 and name HN )) (( resid 172 and name HN )) 3.243 1.543 4.463 peak 8486 weight 1.00000E+00 volume 5.64352E+06 ppm1 8.370 ppm2 7.293 !2
ASSI {961} (( resid 172 and name HN )) ( resid 170 and name HG1#) 2.886 1.186 2.636 peak 8511 weight 1.00000E+00 volume 4.56635E+07 ppm1 8.361 ppm2 0.479 !1
ASSI {962} (( resid 170 and name HN )) (( resid 171 and name HN )) 3.12 1.321 1.321 peak 8849 weight 1.00000E+00 volume 7.78705E+06 ppm1 8.554 ppm2 7.299
ASSI {963} (( resid 171 and name HN )) (( resid 170 and name HB )) 3.144 1.344 1.344 peak 8857 weight 1.00000E+00 volume 7.32998E+06 ppm1 8.560 ppm2 1.607
ASSI {964} ( resid 170 and name HG1#) (( resid 171 and name HN )) 3.131 1.332 1.332 peak 8861 weight 1.00000E+00 volume 2.27096E+07 ppm1 8.548 ppm2 0.476
ASSI {965} (( resid 172 and name HN )) (( resid 171 and name HN )) 2.449 0.749 1.748 peak 8482 weight 1.00000E+00 volume 6.77870E+07 ppm1 8.362 ppm2 8.544 !1
ASSI {966} (( resid 172 and name HN )) (( resid 171 and name HA )) 3.07 1.27 1.27 peak 8491 weight 1.00000E+00 volume 8.93635E+06 ppm1 8.363 ppm2 4.757
ASSI {967} (( resid 171 and name HN )) (( resid 171 and name HE21)) 3.328 1.628 2.218 peak 8848 weight 1.00000E+00 volume 4.55500E+06 ppm1 8.537 ppm2 7.698 !1
ASSI {968} (( resid 172 and name HN )) ( resid 173 and name HD# ) 3.577 1.777 1.777 peak 8487 weight 1.00000E+00 volume 5.07509E+06 ppm1 8.362 ppm2 7.003
ASSI {969} (( resid 173 and name HN )) ( resid 173 and name HD# ) 3.482 1.682 1.682 peak 8997 weight 1.00000E+00 volume 6.30747E+06 ppm1 8.949 ppm2 6.985
ASSI {970} (( resid 173 and name HN )) (( resid 174 and name HD2 )) 3.213 1.513 4.233 peak 9012 weight 1.00000E+00 volume 6.11350E+06 ppm1 8.947 ppm2 2.179 !2
ASSI {971} (( resid 174 and name HG1 )) (( resid 173 and name HN )) 3.279 1.579 2.809 peak 9018 weight 1.00000E+00 volume 5.15695E+06 ppm1 8.948 ppm2 1.299 !1
ASSI {972} (( resid 174 and name HN )) ( resid 173 and name HD# ) 3.413 1.614 1.614 peak 9306 weight 1.00000E+00 volume 7.41429E+06 ppm1 9.545 ppm2 6.995
ASSI {973} (( resid 174 and name HN )) (( resid 173 and name HA )) 2.796 0.9965 0.9965 peak 9311 weight 1.00000E+00 volume 2.00871E+07 ppm1 9.533 ppm2 6.362
ASSI {974} (( resid 173 and name HB1 )) (( resid 174 and name HN )) 2.912 1.112 1.112 peak 9316 weight 1.00000E+00 volume 1.40986E+07 ppm1 9.545 ppm2 3.521
ASSI {975} (( resid 175 and name HN )) (( resid 174 and name HG1 )) 3.324 1.524 1.524 peak 8054 weight 1.00000E+00 volume 4.60344E+06 ppm1 8.477 ppm2 1.280
ASSI {976} (( resid 174 and name HN )) (( resid 174 and name HE )) 2.972 1.272 1.742 peak 9308 weight 1.00000E+00 volume 1.18059E+07 ppm1 9.542 ppm2 6.668 !1
ASSI {977} (( resid 174 and name HN )) (( resid 174 and name HA )) 3.186 1.386 1.386 peak 9314 weight 1.00000E+00 volume 6.54789E+06 ppm1 9.548 ppm2 5.243
ASSI {978} (( resid 174 and name HN )) (( resid 176 and name HB )) 3.042 1.342 5.442 peak 9319 weight 1.00000E+00 volume 9.67751E+06 ppm1 9.537 ppm2 1.639 !2
ASSI {979} (( resid 174 and name HB2 )) (( resid 174 and name HN )) 3.139 1.339 1.339 peak 9320 weight 1.00000E+00 volume 7.41991E+06 ppm1 9.529 ppm2 1.733
ASSI {980} (( resid 174 and name HN )) (( resid 174 and name HG1 )) 3.235 1.435 1.435 peak 9322 weight 1.00000E+00 volume 5.77006E+06 ppm1 9.537 ppm2 1.290
ASSI {981} ( resid 176 and name HG2#) (( resid 174 and name HN )) 3.57 1.87 3.59 peak 9323 weight 1.00000E+00 volume 7.73931E+06 ppm1 9.554 ppm2 0.772 !2
ASSI {982} (( resid 176 and name HN )) (( resid 175 and name HN )) 3.411 1.611 1.611 peak 6837 weight 1.00000E+00 volume 3.72472E+06 ppm1 7.876 ppm2 8.479
ASSI {983} (( resid 176 and name HN )) (( resid 175 and name HA )) 2.776 0.9755 0.9755 peak 6845 weight 1.00000E+00 volume 2.14545E+07 ppm1 7.889 ppm2 3.577
ASSI {984} (( resid 175 and name HD2 )) (( resid 175 and name HN )) 3.138 1.338 1.338 peak 8049 weight 1.00000E+00 volume 7.43541E+06 ppm1 8.470 ppm2 2.795
ASSI {985} (( resid 176 and name HN )) (( resid 175 and name HB1 )) 3.436 1.636 1.636 peak 9380 weight 1.00000E+00 volume 3.50978E+06 ppm1 7.887 ppm2 0.180
ASSI {986} (( resid 175 and name HN )) (( resid 175 and name HB1 )) 3.245 1.446 1.446 peak 9449 weight 1.00000E+00 volume 5.61526E+06 ppm1 8.487 ppm2 0.167
ASSI {987} (( resid 176 and name HN )) (( resid 177 and name HN )) 3.279 1.478 1.478 peak 6836 weight 1.00000E+00 volume 5.16336E+06 ppm1 7.878 ppm2 8.060
ASSI {988} (( resid 176 and name HN )) (( resid 176 and name HA )) 2.919 1.119 1.119 peak 6844 weight 1.00000E+00 volume 1.37903E+07 ppm1 7.885 ppm2 4.043
ASSI {989} (( resid 176 and name HN )) (( resid 176 and name HB )) 2.8 0.9995 0.9995 peak 6848 weight 1.00000E+00 volume 1.98899E+07 ppm1 7.882 ppm2 1.635
ASSI {990} (( resid 176 and name HN )) ( resid 176 and name HG2#) 3.021 1.221 1.221 peak 6852 weight 1.00000E+00 volume 3.07866E+07 ppm1 7.887 ppm2 0.771
ASSI {991} (( resid 176 and name HN )) ( resid 177 and name HG# ) 3.487 1.687 1.687 peak 6854 weight 1.00000E+00 volume 9.34577E+06 ppm1 7.878 ppm2 0.562
ASSI {992} (( resid 176 and name HA )) (( resid 177 and name HN )) 2.715 0.915 0.915 peak 8384 weight 1.00000E+00 volume 2.61528E+07 ppm1 8.071 ppm2 4.051
ASSI {993} (( resid 177 and name HN )) (( resid 176 and name HG11)) 3.25 1.55 2.23 peak 8390 weight 1.00000E+00 volume 5.54325E+06 ppm1 8.063 ppm2 0.884 !1
ASSI {994} (( resid 178 and name HN )) (( resid 177 and name HN )) 2.673 0.973 1.694 peak 7923 weight 1.00000E+00 volume 3.00224E+07 ppm1 7.898 ppm2 8.072 !1
ASSI {995} (( resid 178 and name HN )) (( resid 177 and name HA )) 2.439 0.639 0.639 peak 7925 weight 1.00000E+00 volume 7.03902E+07 ppm1 7.899 ppm2 4.191
ASSI {996} (( resid 178 and name HN )) ( resid 177 and name HG# ) 2.83 1.03 1.03 peak 7934 weight 1.00000E+00 volume 5.41910E+07 ppm1 7.902 ppm2 0.574
ASSI {997} (( resid 177 and name HN )) (( resid 177 and name HA )) 3.103 1.302 1.302 peak 8385 weight 1.00000E+00 volume 8.18254E+06 ppm1 8.066 ppm2 4.180
ASSI {998} (( resid 177 and name HN )) ( resid 177 and name HG# ) 3.043 1.243 1.243 peak 8388 weight 1.00000E+00 volume 2.89543E+07 ppm1 8.070 ppm2 0.574
ASSI {999} (( resid 178 and name HN )) (( resid 178 and name HA )) 2.505 0.705 0.705 peak 7926 weight 1.00000E+00 volume 5.45962E+07 ppm1 7.899 ppm2 4.091
ASSI {1000} (( resid 178 and name HN )) (( resid 178 and name HB1 )) 2.61 0.91 1.379 peak 7929 weight 1.00000E+00 volume 3.74364E+07 ppm1 7.901 ppm2 1.847 !1
!ASSI {1001} (( resid 82 and name HN )) (( resid 52 and name HB1 )) 3.18 1.48 5.53 peak 7079 weight 1.00000E+00 volume 6.64646E+06 ppm1 7.549 ppm2 1.215 !3
!ASSI {1002} (( resid 115 and name HN )) (( resid 137 and name HZ3 )) 3.12 1.42 5.621 peak 9118 weight 1.00000E+00 volume 7.79055E+06 ppm1 9.000 ppm2 7.295 !3
!ASSI {1003} (( resid 8 and name HN )) (( resid 44 and name HA1 )) 3.302 1.602 6.892 peak 7680 weight 1.00000E+00 volume 4.86591E+06 ppm1 8.303 ppm2 4.372 !3
!ASSI {1004} (( resid 104 and name HN )) (( resid 129 and name HA )) 3.268 1.568 4.898 peak 7370 weight 1.00000E+00 volume 5.29502E+06 ppm1 7.914 ppm2 4.622 !3
!ASSI {1005} (( resid 167 and name HN )) (( resid 161 and name HG12)) 3.15 1.45 4.88 peak 8042 weight 1.00000E+00 volume 7.21163E+06 ppm1 7.644 ppm2 1.318 !3
!ASSI {1006} (( resid 148 and name HG1 )) (( resid 167 and name HN )) 2.96 1.26 6.73 peak 9448 weight 1.00000E+00 volume 1.22422E+07 ppm1 7.646 ppm2 1.537 !3
!ASSI {1007} (( resid 22 and name HN )) (( resid 33 and name HA )) 3.177 1.477 7.387 peak 8609 weight 1.00000E+00 volume 6.70180E+06 ppm1 6.871 ppm2 4.411 !4
!ASSI {1008} (( resid 12 and name HN )) (( resid 20 and name HD2 )) 3.314 1.614 4.744 peak 7311 weight 1.00000E+00 volume 4.71354E+06 ppm1 9.311 ppm2 3.528 !3
!ASSI {1009} (( resid 4 and name HN )) (( resid 6 and name HA )) 2.883 1.183 5.623 peak 8138 weight 1.00000E+00 volume 1.53476E+07 ppm1 8.239 ppm2 4.806 !3
!ASSI {1010} (( resid 25 and name HN )) (( resid 7 and name HN )) 3.131 1.431 5.351 peak 8819 weight 1.00000E+00 volume 7.58586E+06 ppm1 8.185 ppm2 8.545 !3
!ASSI {1011} (( resid 175 and name HN )) (( resid 113 and name HG1 )) 2.968 1.268 5.637 peak 8050 weight 1.00000E+00 volume 1.19639E+07 ppm1 8.473 ppm2 2.454 !3
!ASSI {1012} (( resid 142 and name HN )) (( resid 149 and name HB1 )) 2.619 0.919 5.839 peak 9375 weight 1.00000E+00 volume 3.61742E+07 ppm1 8.075 ppm2 1.541 !3
!ASSI {1013} (( resid 6 and name HN )) (( resid 3 and name HA )) 3.183 1.483 5.283 peak 8560 weight 1.00000E+00 volume 6.59543E+06 ppm1 8.157 ppm2 4.429 !3
!ASSI {1014} (( resid 63 and name HB1 )) (( resid 45 and name HN )) 2.989 1.289 6.009 peak 6777 weight 1.00000E+00 volume 1.12328E+07 ppm1 7.719 ppm2 2.026 !3
!ASSI {1015} (( resid 95 and name HD1 )) (( resid 113 and name HN )) 3.138 1.438 6.317 peak 7795 weight 1.00000E+00 volume 7.44789E+06 ppm1 8.443 ppm2 1.685 !4
!ASSI {1016} (( resid 165 and name HN )) (( resid 148 and name HG1 )) 3.204 1.504 6.354 peak 9391 weight 1.00000E+00 volume 6.25250E+06 ppm1 7.112 ppm2 1.531 !3
!ASSI {1017} (( resid 69 and name HN )) (( resid 15 and name HB2 )) 3.112 1.412 5.742 peak 9227 weight 1.00000E+00 volume 7.96994E+06 ppm1 6.915 ppm2 2.817 !3
!ASSI {1018} (( resid 57 and name HN )) (( resid 53 and name HD1 )) 2.989 1.289 6.279 peak 9648 weight 1.00000E+00 volume 1.12298E+07 ppm1 8.436 ppm2 3.631 !4
!ASSI {1019} (( resid 24 and name HB1 )) (( resid 26 and name HN )) 3.285 1.585 4.925 peak 7403 weight 1.00000E+00 volume 5.07661E+06 ppm1 8.127 ppm2 3.368 !2
!ASSI {1020} (( resid 126 and name HN )) (( resid 100 and name HB1 )) 3.014 1.314 6.025 peak 8413 weight 1.00000E+00 volume 1.04602E+07 ppm1 7.607 ppm2 2.306 !3
!ASSI {1021} (( resid 159 and name HB2 )) (( resid 104 and name HN )) 3.238 1.538 6.348 peak 7379 weight 1.00000E+00 volume 5.71431E+06 ppm1 7.913 ppm2 1.964 !3
!ASSI {1022} (( resid 110 and name HN )) (( resid 121 and name HG2 )) 3.242 1.542 5.172 peak 9101 weight 1.00000E+00 volume 5.65661E+06 ppm1 8.797 ppm2 1.188 !3
!ASSI {1023} (( resid 175 and name HN )) (( resid 113 and name HG2 )) 2.848 1.148 5.248 peak 8051 weight 1.00000E+00 volume 1.70784E+07 ppm1 8.477 ppm2 2.335 !3
!ASSI {1024} (( resid 143 and name HA )) (( resid 120 and name HN )) 3.235 1.535 5.195 peak 8688 weight 1.00000E+00 volume 5.76062E+06 ppm1 7.670 ppm2 4.164 !3
!ASSI {1025} (( resid 117 and name HN )) (( resid 143 and name HG2 )) 2.571 0.871 5.571 peak 9467 weight 1.00000E+00 volume 4.27902E+07 ppm1 7.175 ppm2 2.033 !3
!ASSI {1026} (( resid 145 and name HN )) (( resid 118 and name HG11)) 3.278 1.578 5.958 peak 8988 weight 1.00000E+00 volume 5.16837E+06 ppm1 7.873 ppm2 1.510 !3
!ASSI {1027} (( resid 172 and name HN )) (( resid 127 and name HG12)) 3.148 1.448 5.458 peak 8508 weight 1.00000E+00 volume 7.22995E+06 ppm1 8.362 ppm2 0.859 !3
!ASSI {1028} (( resid 86 and name HN )) (( resid 151 and name HB1 )) 3.341 1.641 6.591 peak 7114 weight 1.00000E+00 volume 4.41949E+06 ppm1 7.940 ppm2 1.174 !3
!ASSI {1029} (( resid 12 and name HN )) (( resid 78 and name HB1 )) 3.142 1.442 6.182 peak 7317 weight 1.00000E+00 volume 7.35620E+06 ppm1 9.320 ppm2 2.490 !3
!ASSI {1030} (( resid 22 and name HB2 )) (( resid 8 and name HN )) 3.321 1.621 4.691 peak 7683 weight 1.00000E+00 volume 4.63904E+06 ppm1 8.309 ppm2 2.374 !2
!ASSI {1031} (( resid 23 and name HN )) (( resid 8 and name HA )) 3.378 1.678 5.079 peak 8220 weight 1.00000E+00 volume 4.02773E+06 ppm1 8.515 ppm2 4.563 !3
!ASSI {1032} (( resid 23 and name HB2 )) (( resid 8 and name HN )) 3.29 1.59 4.98 peak 9424 weight 1.00000E+00 volume 5.01829E+06 ppm1 8.291 ppm2 2.858 !2
!ASSI {1033} (( resid 44 and name HN )) (( resid 7 and name HG1 )) 3.295 1.595 6.365 peak 6765 weight 1.00000E+00 volume 4.94898E+06 ppm1 8.622 ppm2 1.159 !3
!ASSI {1034} (( resid 105 and name HN )) ( resid 124 and name HE# ) 3.67 1.97 4.36 peak 9290 weight 1.00000E+00 volume 6.20551E+06 ppm1 6.479 ppm2 2.011 !2
!ASSI {1035} (( resid 112 and name HN )) ( resid 122 and name HE# ) 3.637 1.937 4.657 peak 6656 weight 1.00000E+00 volume 4.44551E+06 ppm1 8.154 ppm2 7.359 !2
!ASSI {1036} (( resid 146 and name HN )) (( resid 172 and name HA )) 2.947 1.247 5.767 peak 6947 weight 1.00000E+00 volume 1.27141E+07 ppm1 6.138 ppm2 4.562 !3
!ASSI {1037} (( resid 165 and name HN )) (( resid 160 and name HD1 )) 3.213 1.513 5.423 peak 7011 weight 1.00000E+00 volume 6.08689E+06 ppm1 7.109 ppm2 4.091 !3
!ASSI {1038} (( resid 167 and name HN )) (( resid 160 and name HD1 )) 3.146 1.446 5.576 peak 8034 weight 1.00000E+00 volume 7.28115E+06 ppm1 7.646 ppm2 4.082 !3
!ASSI {1039} (( resid 44 and name HN )) (( resid 41 and name HE1 )) 3.301 1.601 6.771 peak 6764 weight 1.00000E+00 volume 4.88214E+06 ppm1 8.628 ppm2 1.707 !3
!ASSI {1040} (( resid 115 and name HB1 )) (( resid 112 and name HN )) 2.919 1.219 7.239 peak 6671 weight 1.00000E+00 volume 1.37871E+07 ppm1 8.155 ppm2 1.035 !2
ASSI {0} (( resid 17 and name HE21)) ( resid 11 and name HD# ) 3.415 1.615 1.615 peak 9352 weight 1.00000E+00 volume 7.38755E+06 ppm1 7.286 ppm2 6.614
ASSI {1} (( resid 15 and name HD22)) ( resid 14 and name HE# ) 3.27 1.47 1.47 peak 7659 weight 1.00000E+00 volume 5.27423E+06 ppm1 6.809 ppm2 2.988
ASSI {2} (( resid 14 and name HB1 )) (( resid 15 and name HD22)) 3.104 1.304 1.304 peak 7669 weight 1.00000E+00 volume 8.15164E+06 ppm1 6.802 ppm2 1.666
ASSI {3} (( resid 15 and name HD21)) ( resid 14 and name HD# ) 3.128 1.329 1.329 peak 9422 weight 1.00000E+00 volume 7.63210E+06 ppm1 7.513 ppm2 1.676
OR {3} (( resid 15 and name HD21)) (( resid 14 and name HB1 ))
ASSI {4} (( resid 15 and name HD21)) (( resid 14 and name HG1 )) 3.312 1.512 1.512 peak 9423 weight 1.00000E+00 volume 4.74368E+06 ppm1 7.514 ppm2 1.451
ASSI {5} (( resid 15 and name HD21)) (( resid 15 and name HD22)) 2.125 0.325 0.325 peak 7656 weight 1.00000E+00 volume 2.76360E+08 ppm1 6.799 ppm2 7.517
ASSI {6} (( resid 15 and name HD22)) (( resid 15 and name HB2 )) 3.429 1.629 1.629 peak 7660 weight 1.00000E+00 volume 3.57507E+06 ppm1 6.798 ppm2 2.824
ASSI {7} (( resid 15 and name HD21)) (( resid 15 and name HB1 )) 2.688 0.8875 0.8875 peak 7662 weight 1.00000E+00 volume 2.86377E+07 ppm1 7.520 ppm2 2.531
ASSI {8} (( resid 15 and name HD22)) (( resid 15 and name HB1 )) 2.76 1.06 1.54 peak 7663 weight 1.00000E+00 volume 2.25716E+07 ppm1 6.799 ppm2 2.528 !1
ASSI {9} (( resid 15 and name HD21)) (( resid 17 and name HG1 )) 2.744 1.044 2.755 peak 7664 weight 1.00000E+00 volume 2.37197E+07 ppm1 7.514 ppm2 2.244 !1
ASSI {10} (( resid 17 and name HE21)) (( resid 15 and name HD22)) 2.846 1.046 1.046 peak 9347 weight 1.00000E+00 volume 1.71689E+07 ppm1 7.271 ppm2 6.797
ASSI {11} (( resid 17 and name HE22)) (( resid 15 and name HD22)) 2.578 0.878 1.568 peak 9349 weight 1.00000E+00 volume 4.18466E+07 ppm1 6.909 ppm2 6.802 !1
ASSI {12} (( resid 17 and name HE22)) (( resid 15 and name HD21)) 2.631 0.831 0.831 peak 9350 weight 1.00000E+00 volume 3.47101E+07 ppm1 6.913 ppm2 7.514
ASSI {13} (( resid 17 and name HE22)) (( resid 15 and name HB2 )) 3.067 1.267 1.267 peak 9356 weight 1.00000E+00 volume 9.01103E+06 ppm1 6.913 ppm2 2.820
ASSI {14} (( resid 17 and name HE22)) (( resid 15 and name HB1 )) 2.87 1.17 1.97 peak 9360 weight 1.00000E+00 volume 1.60032E+07 ppm1 6.912 ppm2 2.536 !1
ASSI {15} (( resid 15 and name HD21)) (( resid 17 and name HG2 )) 3.262 1.462 1.462 peak 9421 weight 1.00000E+00 volume 5.38090E+06 ppm1 7.513 ppm2 2.403
ASSI {16} (( resid 17 and name HE21)) (( resid 15 and name HB1 )) 3.263 1.563 1.963 peak 9804 weight 1.00000E+00 volume 5.37001E+06 ppm1 7.279 ppm2 2.521 !1
ASSI {17} (( resid 17 and name HE21)) (( resid 17 and name HE22)) 2.035 0.235 0.235 peak 9346 weight 1.00000E+00 volume 4.37070E+08 ppm1 7.277 ppm2 6.908
ASSI {18} (( resid 17 and name HE22)) (( resid 17 and name HG2 )) 2.743 0.943 0.943 peak 9361 weight 1.00000E+00 volume 2.38397E+07 ppm1 6.910 ppm2 2.401
ASSI {19} (( resid 17 and name HE21)) (( resid 17 and name HG2 )) 2.793 0.993 0.993 peak 9362 weight 1.00000E+00 volume 2.03144E+07 ppm1 7.279 ppm2 2.396
ASSI {20} (( resid 17 and name HE21)) (( resid 17 and name HG1 )) 2.687 0.887 0.887 peak 9363 weight 1.00000E+00 volume 2.86811E+07 ppm1 7.277 ppm2 2.238
ASSI {21} (( resid 17 and name HE22)) (( resid 17 and name HG1 )) 2.642 0.942 1.652 peak 9364 weight 1.00000E+00 volume 3.34732E+07 ppm1 6.909 ppm2 2.239 !1
ASSI {22} (( resid 17 and name HE22)) (( resid 17 and name HB2 )) 2.692 0.992 2.412 peak 9365 weight 1.00000E+00 volume 2.81743E+07 ppm1 6.911 ppm2 2.188 !2
ASSI {23} (( resid 17 and name HE21)) ( resid 18 and name HG2#) 3.88 2.18 2.77 peak 9367 weight 1.00000E+00 volume 4.00082E+06 ppm1 7.278 ppm2 0.956 !1
ASSI {24} (( resid 54 and name HD21)) ( resid 28 and name HB# ) 3.678 1.877 1.877 peak 8626 weight 1.00000E+00 volume 6.10331E+06 ppm1 7.390 ppm2 1.362
ASSI {25} (( resid 54 and name HD22)) ( resid 28 and name HB# ) 3.764 2.064 2.565 peak 9724 weight 1.00000E+00 volume 5.07216E+06 ppm1 6.794 ppm2 1.353 !1
ASSI {26} (( resid 47 and name HE1 )) (( resid 45 and name HA1 )) 3.204 1.504 1.954 peak 8519 weight 1.00000E+00 volume 6.24586E+06 ppm1 9.525 ppm2 4.056 !1
ASSI {27} (( resid 47 and name HE1 )) (( resid 45 and name HA2 )) 3.331 1.631 2.951 peak 8520 weight 1.00000E+00 volume 4.52847E+06 ppm1 9.535 ppm2 3.945 !1
ASSI {28} (( resid 47 and name HE1 )) ( resid 6 and name HG2#) 3.29 1.49 1.49 peak 8521 weight 1.00000E+00 volume 1.50539E+07 ppm1 9.526 ppm2 1.034
ASSI {29} (( resid 47 and name HE1 )) (( resid 7 and name HG1 )) 2.822 1.122 3.622 peak 8522 weight 1.00000E+00 volume 1.85269E+07 ppm1 9.521 ppm2 1.160 !2
ASSI {30} (( resid 47 and name HE1 )) ( resid 8 and name HG2#) 3.768 1.967 1.967 peak 9473 weight 1.00000E+00 volume 5.04453E+06 ppm1 9.518 ppm2 -0.430
ASSI {31} (( resid 54 and name HD21)) (( resid 53 and name HB1 )) 3.211 1.511 3.311 peak 8629 weight 1.00000E+00 volume 6.13173E+06 ppm1 7.386 ppm2 1.602 !2
ASSI {32} (( resid 54 and name HD21)) (( resid 54 and name HB2 )) 2.725 0.925 0.925 peak 8622 weight 1.00000E+00 volume 2.52509E+07 ppm1 7.385 ppm2 2.620
ASSI {33} (( resid 54 and name HD22)) (( resid 54 and name HB2 )) 2.772 0.9715 0.9715 peak 8624 weight 1.00000E+00 volume 2.17519E+07 ppm1 6.797 ppm2 2.625
ASSI {34} (( resid 54 and name HD22)) (( resid 54 and name HB1 )) 2.708 1.008 1.638 peak 8625 weight 1.00000E+00 volume 2.67574E+07 ppm1 6.796 ppm2 2.682 !1
ASSI {35} (( resid 63 and name HB1 )) (( resid 64 and name HE21)) 3.095 1.395 5.585 peak 7651 weight 1.00000E+00 volume 8.35202E+06 ppm1 7.594 ppm2 2.031 !2
ASSI {36} (( resid 64 and name HE22)) (( resid 64 and name HE21)) 2.055 0.255 0.255 peak 7632 weight 1.00000E+00 volume 3.93220E+08 ppm1 6.905 ppm2 7.598
ASSI {37} (( resid 64 and name HG2 )) (( resid 64 and name HE21)) 2.702 0.902 0.902 peak 7644 weight 1.00000E+00 volume 2.73049E+07 ppm1 7.594 ppm2 2.342
ASSI {38} (( resid 64 and name HE22)) (( resid 64 and name HB2 )) 2.958 1.258 2.239 peak 7648 weight 1.00000E+00 volume 1.22854E+07 ppm1 6.908 ppm2 2.141 !1
ASSI {39} (( resid 64 and name HB2 )) (( resid 64 and name HE21)) 3.186 1.385 1.385 peak 7650 weight 1.00000E+00 volume 6.55598E+06 ppm1 7.599 ppm2 2.145
ASSI {40} (( resid 64 and name HE22)) (( resid 64 and name HB1 )) 3.051 1.351 2.042 peak 9611 weight 1.00000E+00 volume 9.41473E+06 ppm1 6.911 ppm2 1.982 !1
ASSI {41} (( resid 71 and name HE22)) (( resid 71 and name HE21)) 2.23 0.43 0.43 peak 6367 weight 1.00000E+00 volume 1.68514E+08 ppm1 7.149 ppm2 6.216
ASSI {42} (( resid 73 and name HE1 )) (( resid 73 and name HH2 )) 3.183 1.483 2.022 peak 6673 weight 1.00000E+00 volume 6.61282E+06 ppm1 10.009 ppm2 6.718 !1
ASSI {43} (( resid 73 and name HE1 )) (( resid 73 and name HD1 )) 2.883 1.083 1.083 peak 6674 weight 1.00000E+00 volume 1.53600E+07 ppm1 10.012 ppm2 6.036
ASSI {44} (( resid 73 and name HE1 )) (( resid 75 and name HA1 )) 3.13 1.43 4.16 peak 6677 weight 1.00000E+00 volume 7.60760E+06 ppm1 10.024 ppm2 2.859 !2
ASSI {45} ( resid 80 and name HD1#) (( resid 73 and name HE1 )) 3.432 1.732 2.262 peak 6681 weight 1.00000E+00 volume 1.06539E+07 ppm1 10.006 ppm2 0.859 !1
ASSI {46} (( resid 73 and name HZ2 )) (( resid 73 and name HE1 )) 2.895 1.095 1.095 peak 9532 weight 1.00000E+00 volume 1.48087E+07 ppm1 10.004 ppm2 7.290
ASSI {47} (( resid 77 and name HD21)) ( resid 76 and name HD2#) 3.804 2.104 3.414 peak 6696 weight 1.00000E+00 volume 4.67179E+06 ppm1 7.915 ppm2 0.590 !1
ASSI {48} (( resid 77 and name HD22)) (( resid 77 and name HB1 )) 3.078 1.278 1.278 peak 6690 weight 1.00000E+00 volume 8.76860E+06 ppm1 7.286 ppm2 3.265
ASSI {49} (( resid 93 and name HE21)) (( resid 93 and name HE22)) 1.914 0.1145 0.1145 peak 8148 weight 1.00000E+00 volume 8.56087E+08 ppm1 7.512 ppm2 6.869
ASSI {50} (( resid 93 and name HE22)) (( resid 93 and name HG1 )) 2.765 1.065 1.526 peak 8152 weight 1.00000E+00 volume 2.21619E+07 ppm1 6.873 ppm2 2.231 !1
ASSI {51} (( resid 93 and name HE21)) (( resid 93 and name HG1 )) 2.628 0.828 0.828 peak 8153 weight 1.00000E+00 volume 3.51217E+07 ppm1 7.514 ppm2 2.237
ASSI {52} (( resid 93 and name HE21)) (( resid 93 and name HG2 )) 2.769 0.969 0.969 peak 8154 weight 1.00000E+00 volume 2.19152E+07 ppm1 7.512 ppm2 2.289
ASSI {53} (( resid 93 and name HE22)) (( resid 93 and name HG2 )) 2.856 1.056 1.056 peak 8155 weight 1.00000E+00 volume 1.66809E+07 ppm1 6.876 ppm2 2.280
ASSI {54} (( resid 93 and name HE21)) (( resid 93 and name HB2 )) 3.159 1.358 1.358 peak 8156 weight 1.00000E+00 volume 7.04008E+06 ppm1 7.511 ppm2 1.957
ASSI {55} (( resid 93 and name HE21)) (( resid 93 and name HB1 )) 3.122 1.322 1.322 peak 8157 weight 1.00000E+00 volume 7.77072E+06 ppm1 7.509 ppm2 1.783
ASSI {56} (( resid 97 and name HE22)) (( resid 97 and name HE21)) 2.606 0.806 0.806 peak 6897 weight 1.00000E+00 volume 3.78897E+07 ppm1 6.400 ppm2 7.899
ASSI {57} (( resid 97 and name HE21)) ( resid 97 and name HG# ) 3.011 1.211 1.211 peak 6899 weight 1.00000E+00 volume 1.05700E+07 ppm1 7.903 ppm2 2.171
ASSI {58} (( resid 107 and name HE21)) ( resid 109 and name HD# ) 2.777 1.077 2.537 peak 6387 weight 1.00000E+00 volume 4.27547E+07 ppm1 6.920 ppm2 7.007 !2
ASSI {59} (( resid 107 and name HG1 )) (( resid 107 and name HE21)) 2.545 0.7445 0.7445 peak 6394 weight 1.00000E+00 volume 4.72503E+07 ppm1 6.920 ppm2 1.849
OR {59} (( resid 107 and name HB1 )) (( resid 107 and name HE21))
ASSI {60} (( resid 122 and name HB1 )) (( resid 107 and name HE21)) 2.712 1.012 4.622 peak 6397 weight 1.00000E+00 volume 2.63312E+07 ppm1 6.919 ppm2 2.359 !2
ASSI {61} ( resid 108 and name HE# ) (( resid 97 and name HE22)) 3.423 1.623 1.623 peak 6905 weight 1.00000E+00 volume 1.08597E+07 ppm1 6.407 ppm2 1.787
ASSI {62} (( resid 121 and name HE21)) (( resid 111 and name HB )) 3.46 1.659 1.659 peak 9824 weight 1.00000E+00 volume 3.32324E+06 ppm1 7.051 ppm2 4.401
ASSI {63} (( resid 121 and name HE21)) (( resid 115 and name HB1 )) 3.213 1.413 1.413 peak 9434 weight 1.00000E+00 volume 6.11017E+06 ppm1 7.038 ppm2 1.051
ASSI {64} ( resid 118 and name HD1#) (( resid 171 and name HE21)) 3.655 1.955 2.755 peak 7629 weight 1.00000E+00 volume 6.40615E+06 ppm1 7.702 ppm2 0.641 !1
ASSI {65} (( resid 119 and name HB2 )) (( resid 171 and name HE21)) 3.328 1.628 4.048 peak 9419 weight 1.00000E+00 volume 4.55476E+06 ppm1 7.707 ppm2 2.128 !2
ASSI {66} (( resid 121 and name HE21)) ( resid 173 and name HE# ) 3.14 1.44 2.45 peak 7715 weight 1.00000E+00 volume 1.48030E+07 ppm1 7.049 ppm2 7.244 !1
ASSI {67} (( resid 121 and name HG2 )) (( resid 121 and name HE22)) 2.783 0.983 0.983 peak 7724 weight 1.00000E+00 volume 2.09519E+07 ppm1 6.801 ppm2 1.176
ASSI {68} (( resid 121 and name HE21)) (( resid 121 and name HE22)) 2.001 0.201 0.201 peak 9426 weight 1.00000E+00 volume 5.23943E+08 ppm1 7.048 ppm2 6.800
ASSI {69} (( resid 121 and name HE22)) ( resid 122 and name HE# ) 3.168 1.369 1.369 peak 9427 weight 1.00000E+00 volume 1.37138E+07 ppm1 6.803 ppm2 7.330
ASSI {70} (( resid 121 and name HE21)) ( resid 122 and name HE# ) 3.233 1.433 1.433 peak 9428 weight 1.00000E+00 volume 1.16011E+07 ppm1 7.045 ppm2 7.335
ASSI {71} (( resid 121 and name HE22)) ( resid 173 and name HE# ) 3.025 1.325 2.195 peak 9429 weight 1.00000E+00 volume 2.02841E+07 ppm1 6.800 ppm2 7.245 !1
ASSI {72} (( resid 121 and name HE21)) (( resid 121 and name HG2 )) 2.714 0.914 0.914 peak 9433 weight 1.00000E+00 volume 2.62227E+07 ppm1 7.047 ppm2 1.171
ASSI {73} (( resid 121 and name HE21)) (( resid 121 and name HB2 )) 3.247 1.446 1.446 peak 9435 weight 1.00000E+00 volume 5.59860E+06 ppm1 7.047 ppm2 0.882
ASSI {74} (( resid 97 and name HE22)) ( resid 133 and name HD# ) 3.447 1.747 3.367 peak 6909 weight 1.00000E+00 volume 1.02875E+07 ppm1 6.396 ppm2 0.753 !3
ASSI {75} (( resid 138 and name HG11)) (( resid 137 and name HE1 )) 3.253 1.553 3.283 peak 8744 weight 1.00000E+00 volume 5.50071E+06 ppm1 9.075 ppm2 0.689 !1
ASSI {76} (( resid 163 and name HE1 )) (( resid 139 and name HB1 )) 3.231 1.431 1.431 peak 7260 weight 1.00000E+00 volume 5.82475E+06 ppm1 9.764 ppm2 3.055
ASSI {77} (( resid 143 and name HB1 )) (( resid 144 and name HD21)) 3.155 1.455 1.995 peak 7095 weight 1.00000E+00 volume 7.11376E+06 ppm1 7.386 ppm2 2.436 !1
ASSI {78} (( resid 143 and name HB1 )) (( resid 144 and name HD22)) 3.259 1.459 1.459 peak 7096 weight 1.00000E+00 volume 5.42951E+06 ppm1 6.762 ppm2 2.438
ASSI {79} (( resid 143 and name HG1 )) (( resid 144 and name HD21)) 3.15 1.35 1.35 peak 7097 weight 1.00000E+00 volume 7.20909E+06 ppm1 7.391 ppm2 2.004
ASSI {80} (( resid 144 and name HD22)) (( resid 143 and name HG1 )) 3.181 1.381 1.381 peak 7098 weight 1.00000E+00 volume 6.63250E+06 ppm1 6.763 ppm2 2.002
ASSI {81} (( resid 143 and name HB2 )) (( resid 144 and name HD21)) 3.169 1.369 1.369 peak 7100 weight 1.00000E+00 volume 6.84591E+06 ppm1 7.386 ppm2 1.821
ASSI {82} (( resid 143 and name HB2 )) (( resid 144 and name HD22)) 3.117 1.317 1.317 peak 7101 weight 1.00000E+00 volume 7.86139E+06 ppm1 6.758 ppm2 1.830
ASSI {83} (( resid 171 and name HE22)) (( resid 143 and name HB1 )) 3.045 1.244 1.244 peak 7609 weight 1.00000E+00 volume 9.60476E+06 ppm1 7.112 ppm2 2.426
ASSI {84} (( resid 143 and name HB1 )) (( resid 171 and name HE21)) 2.929 1.229 2.189 peak 7611 weight 1.00000E+00 volume 1.33780E+07 ppm1 7.699 ppm2 2.433 !1
ASSI {85} (( resid 171 and name HE22)) (( resid 143 and name HB2 )) 3.213 1.513 2.983 peak 7619 weight 1.00000E+00 volume 6.08980E+06 ppm1 7.112 ppm2 1.817 !2
ASSI {86} (( resid 144 and name HD22)) (( resid 144 and name HD21)) 2.069 0.269 0.269 peak 7081 weight 1.00000E+00 volume 3.66064E+08 ppm1 7.384 ppm2 6.756
ASSI {87} ( resid 146 and name HD# ) (( resid 144 and name HD21)) 3.192 1.392 1.392 peak 7088 weight 1.00000E+00 volume 6.44930E+06 ppm1 7.385 ppm2 3.207
ASSI {88} (( resid 144 and name HD22)) ( resid 146 and name HD# ) 3.366 1.566 1.566 peak 7090 weight 1.00000E+00 volume 4.15311E+06 ppm1 6.760 ppm2 3.224
ASSI {89} (( resid 144 and name HB2 )) (( resid 144 and name HD21)) 2.796 0.9955 0.9955 peak 7091 weight 1.00000E+00 volume 2.01330E+07 ppm1 7.385 ppm2 2.718
ASSI {90} (( resid 144 and name HB1 )) (( resid 144 and name HD21)) 2.686 0.886 0.886 peak 7092 weight 1.00000E+00 volume 2.87912E+07 ppm1 7.384 ppm2 2.554
ASSI {91} (( resid 144 and name HB2 )) (( resid 144 and name HD22)) 2.886 1.087 1.087 peak 7093 weight 1.00000E+00 volume 1.52053E+07 ppm1 6.760 ppm2 2.708
ASSI {92} (( resid 144 and name HB1 )) (( resid 144 and name HD22)) 2.747 1.047 1.547 peak 7094 weight 1.00000E+00 volume 2.35558E+07 ppm1 6.759 ppm2 2.551 !1
ASSI {93} (( resid 144 and name HD21)) ( resid 146 and name HG# ) 3.372 1.571 1.571 peak 9395 weight 1.00000E+00 volume 4.09785E+06 ppm1 7.389 ppm2 1.589
OR {93} (( resid 146 and name HB2 )) (( resid 144 and name HD21))
ASSI {94} (( resid 149 and name HE21)) (( resid 149 and name HE22)) 2.917 1.117 1.117 peak 8391 weight 1.00000E+00 volume 1.38965E+07 ppm1 8.309 ppm2 7.933
ASSI {95} (( resid 149 and name HE21)) (( resid 149 and name HG1 )) 3.247 1.446 1.446 peak 8393 weight 1.00000E+00 volume 5.59113E+06 ppm1 8.297 ppm2 2.333
ASSI {96} (( resid 74 and name HB2 )) (( resid 149 and name HE22)) 3.396 1.696 2.656 peak 8395 weight 1.00000E+00 volume 3.86052E+06 ppm1 7.931 ppm2 2.784 !2
ASSI {97} (( resid 163 and name HE1 )) ( resid 150 and name HE# ) 3.536 1.736 1.736 peak 7246 weight 1.00000E+00 volume 5.57379E+06 ppm1 9.774 ppm2 6.712
ASSI {98} (( resid 163 and name HE1 )) (( resid 160 and name HB2 )) 3.072 1.372 3.872 peak 7262 weight 1.00000E+00 volume 8.87943E+06 ppm1 9.769 ppm2 1.520 !3
ASSI {99} (( resid 163 and name HE1 )) ( resid 161 and name HD1#) 3.297 1.597 3.367 peak 7271 weight 1.00000E+00 volume 1.47828E+07 ppm1 9.767 ppm2 0.731 !2
OR {99} (( resid 163 and name HE1 )) ( resid 161 and name HG2#)
ASSI {100} (( resid 163 and name HE1 )) (( resid 163 and name HH2 )) 3.2 1.5 2.061 peak 7250 weight 1.00000E+00 volume 6.30377E+06 ppm1 9.776 ppm2 6.494 !1
ASSI {101} (( resid 163 and name HE1 )) (( resid 163 and name HD1 )) 2.724 0.9245 0.9245 peak 7252 weight 1.00000E+00 volume 2.53015E+07 ppm1 9.771 ppm2 6.211
ASSI {102} ( resid 170 and name HG1#) (( resid 163 and name HE1 )) 3.659 1.859 1.859 peak 7272 weight 1.00000E+00 volume 6.35665E+06 ppm1 9.768 ppm2 0.477
ASSI {103} (( resid 171 and name HE22)) ( resid 169 and name HB# ) 3.802 2.102 3.402 peak 7623 weight 1.00000E+00 volume 4.69125E+06 ppm1 7.110 ppm2 1.450 !2
ASSI {104} (( resid 171 and name HE22)) (( resid 171 and name HE21)) 2.339 0.539 0.539 peak 7602 weight 1.00000E+00 volume 1.05327E+08 ppm1 7.108 ppm2 7.705
!ASSI {105} ( resid 142 and name HD1#) (( resid 171 and name HE21)) 3.515 1.815 4.945 peak 7627 weight 1.00000E+00 volume 8.76487E+06 ppm1 7.712 ppm2 0.989 !3
!ASSI {106} (( resid 163 and name HE1 )) ( resid 168 and name HG# ) 3.273 1.573 5.123 peak 7265 weight 1.00000E+00 volume 5.23103E+06 ppm1 9.764 ppm2 1.700 !3
!ASSI {107} (( resid 149 and name HG1 )) (( resid 73 and name HE1 )) 3.106 1.406 5.666 peak 6678 weight 1.00000E+00 volume 8.11400E+06 ppm1 10.011 ppm2 2.329 !3
!ASSI {108} (( resid 171 and name HE22)) ( resid 142 and name HD1#) 3.412 1.712 4.912 peak 7625 weight 1.00000E+00 volume 1.11536E+07 ppm1 7.106 ppm2 0.989 !2
ASSI {0} (( resid 2 and name HN )) (( resid 2 and name HA )) 2.915 1.115 1.115 peak 76 weight 1.00000E+00 volume 8.24566E+06 ppm1 8.717 ppm2 4.528
ASSI {1} (( resid 5 and name HN )) ( resid 6 and name HG2#) 3.352 1.652 2.282 peak 169 weight 1.00000E+00 volume 7.63877E+06 ppm1 8.275 ppm2 1.033 !1
ASSI {2} (( resid 9 and name HA )) (( resid 9 and name HN )) 3.064 1.264 1.264 peak 18 weight 1.00000E+00 volume 5.38654E+06 ppm1 8.104 ppm2 4.414
ASSI {3} (( resid 17 and name HN )) (( resid 11 and name HB1 )) 2.95 1.15 1.15 peak 50 weight 1.00000E+00 volume 7.44216E+06 ppm1 6.155 ppm2 3.083
ASSI {4} (( resid 42 and name HN )) (( resid 65 and name HA2 )) 3.161 1.461 2.261 peak 91 weight 1.00000E+00 volume 4.14212E+06 ppm1 9.277 ppm2 4.224 !1
ASSI {5} (( resid 50 and name HA )) (( resid 51 and name HN )) 2.878 1.078 1.078 peak 122 weight 1.00000E+00 volume 9.23228E+06 ppm1 9.693 ppm2 5.603
ASSI {6} (( resid 58 and name HN )) (( resid 51 and name HN )) 3.102 1.402 1.842 peak 196 weight 1.00000E+00 volume 4.84414E+06 ppm1 8.226 ppm2 9.690 !1
ASSI {7} (( resid 58 and name HN )) (( resid 51 and name HG2 )) 2.919 1.219 3.629 peak 201 weight 1.00000E+00 volume 8.15896E+06 ppm1 8.220 ppm2 2.692 !3
ASSI {8} (( resid 58 and name HN )) (( resid 51 and name HG1 )) 3.059 1.359 3.379 peak 202 weight 1.00000E+00 volume 5.45772E+06 ppm1 8.233 ppm2 1.997 !2
ASSI {9} (( resid 51 and name HB2 )) (( resid 58 and name HN )) 2.846 1.146 1.726 peak 253 weight 1.00000E+00 volume 1.01847E+07 ppm1 8.228 ppm2 2.624 !1
ASSI {10} (( resid 65 and name HN )) (( resid 65 and name HA2 )) 2.769 0.9695 0.9695 peak 33 weight 1.00000E+00 volume 1.29326E+07 ppm1 8.800 ppm2 4.223
ASSI {11} (( resid 66 and name HN )) (( resid 65 and name HA2 )) 2.323 0.523 0.523 peak 56 weight 1.00000E+00 volume 6.65274E+07 ppm1 8.336 ppm2 4.237
ASSI {12} ( resid 118 and name HD1#) (( resid 173 and name HN )) 3.428 1.728 3.228 peak 195 weight 1.00000E+00 volume 6.35516E+06 ppm1 8.937 ppm2 0.631 !2
ASSI {13} (( resid 173 and name HN )) ( resid 122 and name HE# ) 3.278 1.578 3.718 peak 178 weight 1.00000E+00 volume 6.11731E+06 ppm1 8.938 ppm2 7.336 !1
ASSI {14} (( resid 125 and name HN )) (( resid 124 and name HN )) 2.921 1.221 1.721 peak 232 weight 1.00000E+00 volume 8.11503E+06 ppm1 8.876 ppm2 6.937 !1
ASSI {15} (( resid 152 and name HN )) ( resid 139 and name HE# ) 3.254 1.554 3.314 peak 163 weight 1.00000E+00 volume 4.33201E+06 ppm1 9.334 ppm2 5.452 !2
OR {15} (( resid 152 and name HN )) (( resid 139 and name HA ))
ASSI {16} (( resid 140 and name HA )) (( resid 141 and name HN )) 2.865 1.065 1.065 peak 126 weight 1.00000E+00 volume 9.61497E+06 ppm1 9.278 ppm2 5.768
ASSI {17} (( resid 147 and name HN )) ( resid 146 and name HD# ) 3.111 1.411 2.191 peak 89 weight 1.00000E+00 volume 4.73271E+06 ppm1 8.358 ppm2 3.230 !1
ASSI {18} (( resid 159 and name HN )) ( resid 159 and name HE# ) 3.021 1.321 2.141 peak 114 weight 1.00000E+00 volume 6.07239E+06 ppm1 7.868 ppm2 2.882 !1
ASSI {19} (( resid 161 and name HB )) (( resid 159 and name HN )) 2.841 1.141 5.101 peak 116 weight 1.00000E+00 volume 1.03358E+07 ppm1 7.861 ppm2 1.669 !2
ASSI {20} (( resid 173 and name HN )) (( resid 172 and name HA )) 2.485 0.685 0.685 peak 185 weight 1.00000E+00 volume 3.48172E+07 ppm1 8.935 ppm2 4.550
ASSI {21} (( resid 173 and name HN )) ( resid 173 and name HE# ) 3.199 1.399 1.399 peak 179 weight 1.00000E+00 volume 7.48222E+06 ppm1 8.935 ppm2 7.262
ASSI {22} (( resid 173 and name HN )) (( resid 173 and name HA )) 2.853 1.053 1.053 peak 182 weight 1.00000E+00 volume 9.97058E+06 ppm1 8.935 ppm2 6.357
ASSI {0} (( resid 8 and name HN )) (( resid 9 and name HN )) 2.915 1.215 1.785 peak 1041 weight 1.00000E+00 volume 7.78441E+06 ppm1 8.092 ppm2 8.294 !1
ASSI {1} (( resid 8 and name HA )) (( resid 9 and name HN )) 2.659 0.859 0.859 peak 1045 weight 1.00000E+00 volume 1.75616E+07 ppm1 8.089 ppm2 4.554
ASSI {2} (( resid 8 and name HG11)) (( resid 9 and name HN )) 3.059 1.259 1.259 peak 3037 weight 1.00000E+00 volume 7.72152E+06 ppm1 8.096 ppm2 -0.455
OR {2} ( resid 8 and name HG2#) (( resid 9 and name HN ))
ASSI {3} (( resid 10 and name HA )) (( resid 9 and name HN )) 2.78 1.08 2.231 peak 1046 weight 1.00000E+00 volume 1.17792E+07 ppm1 8.091 ppm2 4.619 !1
ASSI {4} (( resid 10 and name HN )) (( resid 9 and name HN )) 3.119 1.319 1.319 peak 3032 weight 1.00000E+00 volume 4.36541E+06 ppm1 8.093 ppm2 8.871
ASSI {5} (( resid 14 and name HB2 )) (( resid 71 and name HN )) 2.521 0.821 4.501 peak 1441 weight 1.00000E+00 volume 2.87090E+07 ppm1 8.507 ppm2 1.813 !3
ASSI {6} (( resid 14 and name HN )) (( resid 17 and name HE22)) 3.019 1.319 1.789 peak 2781 weight 1.00000E+00 volume 5.75431E+06 ppm1 6.918 ppm2 8.721 !1
ASSI {7} (( resid 14 and name HN )) (( resid 17 and name HE21)) 3.018 1.217 1.217 peak 2944 weight 1.00000E+00 volume 5.78491E+06 ppm1 8.695 ppm2 7.294
ASSI {8} (( resid 14 and name HN )) (( resid 69 and name HA )) 2.919 1.219 3.059 peak 2945 weight 1.00000E+00 volume 7.69705E+06 ppm1 8.706 ppm2 5.376 !2
ASSI {9} (( resid 17 and name HN )) (( resid 16 and name HB1 )) 2.872 1.172 1.982 peak 1266 weight 1.00000E+00 volume 8.85027E+06 ppm1 6.161 ppm2 2.965 !1
ASSI {10} (( resid 21 and name HN )) (( resid 19 and name HG2 )) 2.708 1.008 5.089 peak 2236 weight 1.00000E+00 volume 1.49115E+07 ppm1 7.610 ppm2 0.745 !3
ASSI {11} (( resid 34 and name HB2 )) (( resid 20 and name HN )) 3.019 1.319 4.969 peak 1764 weight 1.00000E+00 volume 5.76364E+06 ppm1 8.542 ppm2 1.897 !4
ASSI {12} (( resid 25 and name HN )) (( resid 24 and name HB2 )) 3.075 1.275 1.275 peak 2576 weight 1.00000E+00 volume 4.93071E+06 ppm1 8.181 ppm2 2.585
ASSI {13} (( resid 34 and name HN )) (( resid 29 and name HA )) 2.773 1.073 5.743 peak 1030 weight 1.00000E+00 volume 1.20498E+07 ppm1 7.366 ppm2 4.760 !2
ASSI {14} ( resid 34 and name HD2#) (( resid 32 and name HN )) 3.36 1.66 3.1 peak 2315 weight 1.00000E+00 volume 7.06535E+06 ppm1 7.703 ppm2 0.670 !1
ASSI {15} (( resid 34 and name HN )) ( resid 33 and name HD# ) 3.322 1.522 1.522 peak 1029 weight 1.00000E+00 volume 5.16106E+06 ppm1 7.367 ppm2 6.980
ASSI {16} (( resid 34 and name HN )) (( resid 35 and name HA )) 3.199 1.398 1.398 peak 1031 weight 1.00000E+00 volume 3.53309E+06 ppm1 7.367 ppm2 4.665
ASSI {17} (( resid 37 and name HN )) (( resid 78 and name HA )) 3.034 1.334 1.784 peak 2812 weight 1.00000E+00 volume 5.51240E+06 ppm1 9.852 ppm2 4.481 !1
ASSI {18} (( resid 37 and name HN )) ( resid 79 and name HD# ) 2.946 1.246 4.776 peak 2813 weight 1.00000E+00 volume 7.10551E+06 ppm1 9.854 ppm2 3.225 !3
ASSI {19} (( resid 37 and name HN )) (( resid 37 and name HB2 )) 2.864 1.064 1.064 peak 2815 weight 1.00000E+00 volume 9.07995E+06 ppm1 9.860 ppm2 2.652
ASSI {20} ( resid 40 and name HG2#) (( resid 9 and name HN )) 3.289 1.489 1.489 peak 1055 weight 1.00000E+00 volume 8.40868E+06 ppm1 8.091 ppm2 0.280
ASSI {21} (( resid 68 and name HA )) (( resid 40 and name HN )) 3.132 1.432 2.352 peak 2015 weight 1.00000E+00 volume 4.21643E+06 ppm1 8.935 ppm2 3.624 !1
ASSI {22} (( resid 67 and name HN )) (( resid 41 and name HA )) 2.986 1.186 1.186 peak 1505 weight 1.00000E+00 volume 6.33534E+06 ppm1 9.145 ppm2 5.066
ASSI {23} (( resid 41 and name HN )) (( resid 9 and name HN )) 3.04 1.24 1.24 peak 3057 weight 1.00000E+00 volume 5.42734E+06 ppm1 8.574 ppm2 8.095
ASSI {24} (( resid 42 and name HA )) (( resid 9 and name HN )) 2.894 1.194 2.025 peak 1048 weight 1.00000E+00 volume 8.28042E+06 ppm1 8.085 ppm2 4.337 !1
ASSI {25} ( resid 42 and name HG2#) (( resid 9 and name HN )) 3.13 1.43 2.37 peak 3036 weight 1.00000E+00 volume 1.27104E+07 ppm1 8.091 ppm2 0.747 !1
ASSI {26} (( resid 43 and name HN )) (( resid 9 and name HN )) 3.051 1.351 3.311 peak 3033 weight 1.00000E+00 volume 5.26088E+06 ppm1 8.085 ppm2 8.990 !2
ASSI {27} (( resid 46 and name HN )) (( resid 45 and name HA2 )) 2.445 0.645 0.645 peak 995 weight 1.00000E+00 volume 3.83059E+07 ppm1 8.165 ppm2 3.935
ASSI {28} (( resid 48 and name HN )) (( resid 84 and name HN )) 3.067 1.267 1.267 peak 1916 weight 1.00000E+00 volume 5.03250E+06 ppm1 9.593 ppm2 10.121
ASSI {29} (( resid 48 and name HN )) (( resid 49 and name HN )) 3.098 1.298 1.298 peak 2719 weight 1.00000E+00 volume 4.62624E+06 ppm1 9.021 ppm2 9.600
ASSI {30} (( resid 62 and name HN )) (( resid 48 and name HA )) 2.997 1.197 1.197 peak 2983 weight 1.00000E+00 volume 6.13171E+06 ppm1 9.658 ppm2 5.263
ASSI {31} (( resid 62 and name HN )) (( resid 62 and name HA )) 2.907 1.107 1.107 peak 2984 weight 1.00000E+00 volume 7.98100E+06 ppm1 9.655 ppm2 5.047
ASSI {32} (( resid 66 and name HN )) (( resid 64 and name HA )) 2.801 1.101 3.731 peak 1383 weight 1.00000E+00 volume 1.10451E+07 ppm1 8.337 ppm2 3.989 !2
ASSI {33} (( resid 66 and name HN )) (( resid 68 and name HA )) 3.073 1.373 5.213 peak 1384 weight 1.00000E+00 volume 4.94594E+06 ppm1 8.338 ppm2 3.608 !2
ASSI {34} (( resid 67 and name HN )) (( resid 69 and name HN )) 2.937 1.237 2.737 peak 1503 weight 1.00000E+00 volume 7.30447E+06 ppm1 9.152 ppm2 6.944 !2
ASSI {35} (( resid 69 and name HN )) (( resid 68 and name HA )) 2.867 1.067 1.067 peak 2789 weight 1.00000E+00 volume 8.99433E+06 ppm1 6.922 ppm2 3.618
ASSI {36} (( resid 71 and name HN )) (( resid 69 and name HA )) 2.931 1.231 1.641 peak 1434 weight 1.00000E+00 volume 7.41752E+06 ppm1 8.515 ppm2 5.372 !1
ASSI {37} (( resid 69 and name HN )) (( resid 72 and name HN )) 2.908 1.108 1.108 peak 2294 weight 1.00000E+00 volume 7.96453E+06 ppm1 8.015 ppm2 6.939
ASSI {38} (( resid 71 and name HE21)) (( resid 71 and name HN )) 3.226 1.426 1.426 peak 1432 weight 1.00000E+00 volume 3.28883E+06 ppm1 8.503 ppm2 7.132
ASSI {39} (( resid 71 and name HE21)) (( resid 71 and name HA )) 3.151 1.451 2.11 peak 3028 weight 1.00000E+00 volume 4.01159E+06 ppm1 7.145 ppm2 3.787 !1
ASSI {40} (( resid 79 and name HN )) (( resid 78 and name HA )) 2.786 0.986 0.986 peak 1945 weight 1.00000E+00 volume 1.15941E+07 ppm1 7.924 ppm2 4.494
ASSI {41} (( resid 87 and name HN )) (( resid 87 and name HA )) 2.619 0.8195 0.8195 peak 2145 weight 1.00000E+00 volume 2.01707E+07 ppm1 8.619 ppm2 4.666
ASSI {42} (( resid 88 and name HN )) (( resid 87 and name HA )) 2.263 0.463 0.463 peak 3007 weight 1.00000E+00 volume 8.11014E+07 ppm1 8.710 ppm2 4.668
ASSI {43} (( resid 99 and name HN )) ( resid 99 and name HB# ) 2.638 0.838 0.838 peak 2749 weight 1.00000E+00 volume 1.89051E+07 ppm1 8.079 ppm2 3.371
ASSI {44} (( resid 100 and name HG1 )) (( resid 128 and name HN )) 2.995 1.295 3.205 peak 1948 weight 1.00000E+00 volume 6.17305E+06 ppm1 7.926 ppm2 2.689 !2
ASSI {45} (( resid 101 and name HN )) (( resid 128 and name HN )) 2.728 1.028 2.688 peak 2386 weight 1.00000E+00 volume 1.39671E+07 ppm1 7.873 ppm2 7.967 !2
ASSI {46} (( resid 101 and name HN )) (( resid 99 and name HN )) 2.906 1.206 2.796 peak 2387 weight 1.00000E+00 volume 8.00718E+06 ppm1 7.870 ppm2 8.059 !2
ASSI {47} (( resid 101 and name HG1 )) (( resid 105 and name HN )) 3.0 1.3 1.74 peak 2840 weight 1.00000E+00 volume 6.08250E+06 ppm1 6.471 ppm2 1.322 !1
ASSI {48} (( resid 104 and name HN )) ( resid 99 and name HB# ) 2.952 1.252 2.202 peak 2938 weight 1.00000E+00 volume 6.97140E+06 ppm1 7.913 ppm2 3.362 !2
ASSI {49} (( resid 105 and name HN )) (( resid 129 and name HB2 )) 3.016 1.316 2.936 peak 2829 weight 1.00000E+00 volume 5.80310E+06 ppm1 6.482 ppm2 4.270 !2
ASSI {50} (( resid 113 and name HN )) (( resid 111 and name HN )) 3.112 1.412 3.802 peak 1791 weight 1.00000E+00 volume 4.44838E+06 ppm1 8.447 ppm2 8.899 !2
ASSI {51} (( resid 112 and name HN )) (( resid 112 and name HB )) 2.91 1.111 1.111 peak 1061 weight 1.00000E+00 volume 7.88703E+06 ppm1 8.165 ppm2 4.943
ASSI {52} (( resid 137 and name HH2 )) (( resid 113 and name HN )) 2.904 1.104 1.104 peak 1793 weight 1.00000E+00 volume 8.04268E+06 ppm1 8.440 ppm2 6.927
ASSI {53} (( resid 113 and name HN )) (( resid 113 and name HA )) 2.775 0.9745 0.9745 peak 1797 weight 1.00000E+00 volume 1.20222E+07 ppm1 8.442 ppm2 4.741
ASSI {54} (( resid 113 and name HN )) ( resid 96 and name HG2#) 3.603 1.802 1.802 peak 1805 weight 1.00000E+00 volume 4.01137E+06 ppm1 8.443 ppm2 -0.458
ASSI {55} (( resid 119 and name HN )) (( resid 124 and name HN )) 2.878 1.078 1.078 peak 1632 weight 1.00000E+00 volume 8.70228E+06 ppm1 8.971 ppm2 6.913
ASSI {56} (( resid 119 and name HN )) (( resid 120 and name HG2 )) 2.959 1.259 4.469 peak 1642 weight 1.00000E+00 volume 6.83252E+06 ppm1 8.968 ppm2 2.290 !2
ASSI {57} (( resid 170 and name HN )) (( resid 127 and name HG11)) 3.088 1.288 1.288 peak 1526 weight 1.00000E+00 volume 4.75652E+06 ppm1 7.290 ppm2 1.264
ASSI {58} ( resid 170 and name HG2#) (( resid 127 and name HN )) 3.096 1.396 2.246 peak 2086 weight 1.00000E+00 volume 1.39692E+07 ppm1 8.131 ppm2 0.779 !1
ASSI {59} (( resid 128 and name HN )) (( resid 98 and name HA )) 2.861 1.161 3.791 peak 3067 weight 1.00000E+00 volume 9.16377E+06 ppm1 7.927 ppm2 4.820 !2
ASSI {60} (( resid 99 and name HN )) (( resid 130 and name HB2 )) 2.915 1.215 3.325 peak 2751 weight 1.00000E+00 volume 7.78585E+06 ppm1 8.089 ppm2 2.785 !1
ASSI {61} (( resid 176 and name HN )) (( resid 137 and name HD1 )) 3.011 1.311 3.552 peak 1189 weight 1.00000E+00 volume 5.87734E+06 ppm1 7.882 ppm2 6.929 !1
OR {61} (( resid 176 and name HN )) (( resid 137 and name HH2 ))
ASSI {62} (( resid 137 and name HH2 )) (( resid 96 and name HN )) 3.062 1.263 1.263 peak 2517 weight 1.00000E+00 volume 5.09985E+06 ppm1 9.033 ppm2 6.927
ASSI {63} (( resid 139 and name HN )) (( resid 149 and name HA )) 2.87 1.17 2.001 peak 2447 weight 1.00000E+00 volume 8.91060E+06 ppm1 8.978 ppm2 4.912 !1
ASSI {64} (( resid 140 and name HN )) (( resid 173 and name HA )) 2.97 1.17 1.17 peak 2172 weight 1.00000E+00 volume 6.62661E+06 ppm1 8.960 ppm2 6.354
ASSI {65} (( resid 142 and name HN )) (( resid 141 and name HN )) 2.785 0.985 0.985 peak 1103 weight 1.00000E+00 volume 1.16072E+07 ppm1 8.067 ppm2 9.276
ASSI {66} (( resid 144 and name HA )) (( resid 144 and name HD22)) 3.054 1.354 1.875 peak 1351 weight 1.00000E+00 volume 5.20926E+06 ppm1 6.759 ppm2 3.130 !1
ASSI {67} (( resid 145 and name HN )) (( resid 146 and name HB1 )) 2.862 1.162 3.142 peak 2660 weight 1.00000E+00 volume 9.14705E+06 ppm1 7.882 ppm2 1.942 !1
ASSI {68} (( resid 145 and name HN )) (( resid 173 and name HN )) 2.979 1.279 3.289 peak 2666 weight 1.00000E+00 volume 6.45592E+06 ppm1 8.944 ppm2 7.880 !2
ASSI {69} (( resid 151 and name HN )) (( resid 151 and name HB2 )) 2.726 0.926 0.926 peak 1425 weight 1.00000E+00 volume 1.40721E+07 ppm1 8.285 ppm2 1.918
ASSI {70} (( resid 156 and name HA )) (( resid 156 and name HN )) 2.768 0.968 0.968 peak 1442 weight 1.00000E+00 volume 1.22824E+07 ppm1 7.970 ppm2 3.933
ASSI {71} (( resid 159 and name HN )) (( resid 157 and name HA )) 2.899 1.099 1.099 peak 3074 weight 1.00000E+00 volume 8.16668E+06 ppm1 7.871 ppm2 4.802
ASSI {72} (( resid 162 and name HN )) (( resid 159 and name HN )) 2.956 1.156 1.156 peak 3072 weight 1.00000E+00 volume 6.91082E+06 ppm1 7.870 ppm2 8.159
ASSI {73} (( resid 163 and name HN )) (( resid 159 and name HN )) 2.949 1.249 3.129 peak 3073 weight 1.00000E+00 volume 7.05204E+06 ppm1 7.870 ppm2 7.605 !2
ASSI {74} (( resid 159 and name HB2 )) (( resid 159 and name HN )) 2.725 0.925 0.925 peak 3077 weight 1.00000E+00 volume 1.40851E+07 ppm1 7.872 ppm2 1.958
ASSI {75} (( resid 159 and name HN )) ( resid 159 and name HD# ) 2.648 0.848 0.848 peak 3079 weight 1.00000E+00 volume 1.82728E+07 ppm1 7.870 ppm2 1.575
OR {75} (( resid 159 and name HB1 )) (( resid 159 and name HN ))
ASSI {76} (( resid 159 and name HN )) (( resid 159 and name HG1 )) 2.743 1.043 1.482 peak 3159 weight 1.00000E+00 volume 1.33245E+07 ppm1 7.871 ppm2 1.199 !1
ASSI {77} (( resid 167 and name HN )) (( resid 160 and name HA )) 2.792 1.092 3.572 peak 1990 weight 1.00000E+00 volume 1.13707E+07 ppm1 7.640 ppm2 1.036 !3
OR {77} (( resid 167 and name HN )) (( resid 160 and name HB1 ))
ASSI {78} (( resid 165 and name HN )) (( resid 161 and name HN )) 2.809 1.109 2.439 peak 1294 weight 1.00000E+00 volume 1.07853E+07 ppm1 7.119 ppm2 7.219 !2
ASSI {79} (( resid 164 and name HN )) (( resid 161 and name HG12)) 3.017 1.317 3.377 peak 2637 weight 1.00000E+00 volume 5.79477E+06 ppm1 7.825 ppm2 1.299 !2
ASSI {80} (( resid 170 and name HN )) (( resid 170 and name HB )) 2.655 0.855 0.855 peak 1523 weight 1.00000E+00 volume 1.78229E+07 ppm1 7.298 ppm2 1.584
ASSI {81} (( resid 170 and name HN )) ( resid 170 and name HG2#) 3.234 1.433 1.433 peak 1528 weight 1.00000E+00 volume 9.69024E+06 ppm1 7.295 ppm2 0.774
ASSI {82} (( resid 172 and name HN )) ( resid 170 and name HG2#) 3.17 1.47 2.77 peak 2339 weight 1.00000E+00 volume 1.14034E+07 ppm1 8.361 ppm2 0.783 !1
ASSI {83} ( resid 170 and name HG2#) (( resid 171 and name HN )) 3.353 1.553 1.553 peak 2592 weight 1.00000E+00 volume 7.18331E+06 ppm1 8.550 ppm2 0.781
ASSI {84} (( resid 174 and name HA )) (( resid 173 and name HN )) 2.801 1.101 1.951 peak 2673 weight 1.00000E+00 volume 1.10493E+07 ppm1 8.948 ppm2 5.234 !1
ASSI {85} (( resid 178 and name HN )) ( resid 176 and name HD1#) 3.195 1.495 3.775 peak 2974 weight 1.00000E+00 volume 1.06975E+07 ppm1 7.889 ppm2 0.693 !2
!ASSI {86} (( resid 56 and name HN )) (( resid 81 and name HA )) 2.998 1.298 5.858 peak 1470 weight 1.00000E+00 volume 6.11164E+06 ppm1 6.341 ppm2 3.817 !3
!ASSI {87} ( resid 138 and name HD1#) (( resid 173 and name HN )) 3.452 1.752 4.822 peak 2686 weight 1.00000E+00 volume 5.66017E+06 ppm1 8.953 ppm2 0.770 !3
!ASSI {88} (( resid 21 and name HN )) (( resid 37 and name HB2 )) 2.971 1.271 6.461 peak 3004 weight 1.00000E+00 volume 6.61101E+06 ppm1 7.613 ppm2 2.623 !3
!ASSI {89} (( resid 17 and name HB1 )) (( resid 19 and name HN )) 2.952 1.252 5.202 peak 1813 weight 1.00000E+00 volume 6.97380E+06 ppm1 8.731 ppm2 1.822 !2
!ASSI {90} (( resid 101 and name HG1 )) (( resid 99 and name HN )) 2.957 1.257 5.357 peak 2755 weight 1.00000E+00 volume 6.88595E+06 ppm1 8.090 ppm2 1.317 !3
ASSI {0} (( resid 14 and name HB2 )) (( resid 71 and name HE22)) 2.987 1.287 4.397 peak 934 weight 1.00000E+00 volume 6.30633E+06 ppm1 6.211 ppm2 1.817 !2
ASSI {1} (( resid 14 and name HB2 )) (( resid 71 and name HE21)) 3.001 1.301 3.961 peak 935 weight 1.00000E+00 volume 6.05903E+06 ppm1 7.155 ppm2 1.826 !3
ASSI {2} (( resid 107 and name HE21)) ( resid 108 and name HB# ) 2.979 1.279 2.389 peak 950 weight 1.00000E+00 volume 6.45115E+06 ppm1 6.921 ppm2 1.534 !1
ASSI {3} ( resid 170 and name HG2#) (( resid 163 and name HE1 )) 2.719 0.919 0.919 peak 1461 weight 1.00000E+00 volume 4.30840E+07 ppm1 9.768 ppm2 0.786
!ASSI {4} (( resid 41 and name HB1 )) (( resid 64 and name HE22)) 3.037 1.337 5.917 peak 1708 weight 1.00000E+00 volume 5.47066E+06 ppm1 6.904 ppm2 1.786 !3
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