NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
605684 |
5frf   |
25955 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | simple |
ASSI { 478}
(( resid 91 and name HB ))
(( resid 91 and name HA ))
2.800 1.000 0.000 peak 478 weight 1.00000E+00 volume 1.39738E+08 ppm1 2.054 ppm2 4.406
ASSI { 7}
(( resid 106 and name HA ))
(( resid 107 and name HN ))
3.500 1.700 0.000 peak 7 weight 1.00000E+00 volume 5.18558E+07 ppm1 4.308 ppm2 8.468
ASSI { 495}
(( resid 57 and name HA ))
(( resid 60 and name HB2 ))
3.500 1.700 0.000 peak 495 weight 1.00000E+00 volume 8.63473E+07 ppm1 1.932 ppm2 3.490
ASSI { 544}
(( resid 20 and name HB1 ))
( resid 17 and name HD1#)
5.000 3.200 0.000 peak 544 weight 1.00000E+00 volume 2.31768E+07 ppm1 0.262 ppm2 3.094
ASSI { 546}
( resid 17 and name HD1#)
(( resid 37 and name HA ))
5.000 3.200 0.000 peak 546 weight 1.00000E+00 volume 2.34440E+07 ppm1 0.265 ppm2 4.204
ASSI { 354}
(( resid 21 and name HB2 ))
(( resid 21 and name HA ))
3.500 1.700 0.000 peak 354 weight 1.00000E+00 volume 7.29893E+07 ppm1 1.752 ppm2 4.115
ASSI { 57}
( resid 17 and name HD1#)
( resid 17 and name HG1#)
3.500 1.700 0.000 peak 57 weight 1.00000E+00 volume 4.31022E+07 ppm1 1.080 ppm2 0.261
ASSI { 34}
(( resid 86 and name HN ))
(( resid 86 and name HB2 ))
2.800 1.000 0.000 peak 34 weight 1.00000E+00 volume 1.35913E+08 ppm1 1.836 ppm2 8.548
ASSI { 138}
(( resid 15 and name HN ))
(( resid 15 and name HA ))
3.500 1.700 0.000 peak 138 weight 1.00000E+00 volume 3.75411E+07 ppm1 8.625 ppm2 4.212
ASSI { 479}
( resid 25 and name HD2#)
(( resid 25 and name HA ))
! 3.500 1.700 0.000 peak 479 weight 1.00000E+00 volume 1.56121E+08 ppm1 0.756 ppm2 3.901
5.000 3.200 0.000 peak 479 weight 1.00000E+00 volume 1.56121E+08 ppm1 0.756 ppm2 3.901
ASSI { 364}
( resid 84 and name HD2#)
(( resid 81 and name HA ))
3.500 1.700 0.000 peak 364 weight 1.00000E+00 volume 2.19868E+08 ppm1 0.933 ppm2 4.236
ASSI { 214}
(( resid 59 and name HN ))
(( resid 59 and name HB2 ))
2.500 0.700 0.000 peak 214 weight 1.00000E+00 volume 1.37477E+09 ppm1 7.366 ppm2 1.886
ASSI { 130}
(( resid 21 and name HB1 ))
(( resid 22 and name HN ))
3.500 1.700 0.000 peak 130 weight 1.00000E+00 volume 3.57612E+07 ppm1 1.522 ppm2 8.258
ASSI { 440}
(( resid 12 and name HA ))
(( resid 12 and name HB ))
2.800 1.000 0.000 peak 440 weight 1.00000E+00 volume 6.46384E+07 ppm1 4.004 ppm2 4.336
ASSI { 314}
(( resid 63 and name HN ))
(( resid 63 and name HB2 ))
3.500 1.700 0.000 peak 314 weight 1.00000E+00 volume 5.43577E+07 ppm1 1.903 ppm2 7.946
ASSI { 150}
(( resid 85 and name HN ))
(( resid 85 and name HG11))
3.500 1.700 0.000 peak 150 weight 1.00000E+00 volume 9.23918E+07 ppm1 1.717 ppm2 8.162
ASSI { 68}
(( resid 68 and name HN ))
(( resid 67 and name HB2 ))
3.500 1.700 0.000 peak 68 weight 1.00000E+00 volume 3.05979E+07 ppm1 2.114 ppm2 8.342
ASSI { 402}
( resid 21 and name HD1#)
(( resid 37 and name HZ ))
3.500 1.700 0.000 peak 402 weight 1.00000E+00 volume 1.87951E+08 ppm1 0.817 ppm2 6.822
ASSI { 116}
(( resid 61 and name HN ))
(( resid 61 and name HA ))
2.800 1.000 0.000 peak 116 weight 1.00000E+00 volume 5.14271E+07 ppm1 8.164 ppm2 4.026
ASSI { 121}
( resid 22 and name HD# )
(( resid 22 and name HB1 ))
3.500 1.700 0.000 peak 121 weight 1.00000E+00 volume 2.85237E+07 ppm1 3.051 ppm2 6.968
ASSI { 350}
(( resid 23 and name HA ))
(( resid 23 and name HB2 ))
2.800 1.000 0.000 peak 350 weight 1.00000E+00 volume 1.59222E+08 ppm1 2.195 ppm2 4.071
ASSI { 390}
(( resid 82 and name HN ))
( resid 82 and name HD2#)
5.000 3.200 0.000 peak 390 weight 1.00000E+00 volume 6.38388E+07 ppm1 0.862 ppm2 8.621
ASSI { 543}
( resid 85 and name HD1#)
(( resid 85 and name HA ))
3.500 1.700 0.000 peak 543 weight 1.00000E+00 volume 8.91010E+07 ppm1 3.742 ppm2 0.714
ASSI { 283}
(( resid 55 and name HA ))
(( resid 55 and name HB1 ))
! 2.500 0.700 0.000 peak 283 weight 1.00000E+00 volume 3.55943E+07 ppm1 3.884 ppm2 2.002
2.800 0.700 0.000 peak 283 weight 1.00000E+00 volume 3.55943E+07 ppm1 3.884 ppm2 2.002
ASSI { 177}
(( resid 27 and name HB2 ))
(( resid 27 and name HA ))
2.500 0.700 0.000 peak 177 weight 1.00000E+00 volume 1.15609E+08 ppm1 4.227 ppm2 1.975
ASSI { 128}
(( resid 25 and name HN ))
(( resid 25 and name HB2 ))
3.500 1.700 0.000 peak 128 weight 1.00000E+00 volume 6.83846E+07 ppm1 2.053 ppm2 8.044
ASSI { 275}
(( resid 85 and name HA ))
(( resid 85 and name HG11))
3.500 1.700 0.000 peak 275 weight 1.00000E+00 volume 8.50772E+07 ppm1 1.718 ppm2 3.758
ASSI { 384}
(( resid 19 and name HA ))
( resid 22 and name HD# )
5.000 3.200 0.000 peak 384 weight 1.00000E+00 volume 4.77605E+07 ppm1 4.425 ppm2 6.966
ASSI { 247}
(( resid 64 and name HN ))
(( resid 63 and name HA ))
! 2.800 1.000 0.000 peak 247 weight 1.00000E+00 volume 9.95154E+07 ppm1 8.261 ppm2 4.246
3.500 1.000 0.000 peak 247 weight 1.00000E+00 volume 9.95154E+07 ppm1 8.261 ppm2 4.246
ASSI { 183}
( resid 22 and name HD# )
(( resid 79 and name HA ))
5.000 3.200 0.000 peak 183 weight 1.00000E+00 volume 5.41706E+07 ppm1 3.908 ppm2 6.968
ASSI { 119}
(( resid 88 and name HA2 ))
(( resid 88 and name HN ))
2.800 1.000 0.000 peak 119 weight 1.00000E+00 volume 6.95024E+07 ppm1 7.877 ppm2 4.092
ASSI { 273}
(( resid 86 and name HB2 ))
(( resid 86 and name HA ))
! 2.500 0.700 0.000 peak 273 weight 1.00000E+00 volume 3.05920E+08 ppm1 1.836 ppm2 4.018
2.800 0.700 0.000 peak 273 weight 1.00000E+00 volume 3.05920E+08 ppm1 1.836 ppm2 4.018
ASSI { 102}
(( resid 42 and name HN ))
( resid 42 and name HG# )
5.000 3.200 0.000 peak 102 weight 1.00000E+00 volume 2.25251E+07 ppm1 2.368 ppm2 7.313
ASSI { 414}
(( resid 10 and name HA ))
(( resid 10 and name HD2 ))
3.500 1.700 0.000 peak 414 weight 1.00000E+00 volume 3.00439E+07 ppm1 4.604 ppm2 7.039
ASSI { 219}
(( resid 42 and name HN ))
(( resid 42 and name HB1 ))
! 2.800 1.000 0.000 peak 219 weight 1.00000E+00 volume 9.37860E+08 ppm1 7.304 ppm2 1.873
3.500 1.000 0.000 peak 219 weight 1.00000E+00 volume 9.37860E+08 ppm1 7.304 ppm2 1.873
ASSI { 161}
(( resid 77 and name HN ))
(( resid 77 and name HB2 ))
! 2.500 0.700 0.000 peak 161 weight 1.00000E+00 volume 1.90404E+09 ppm1 8.144 ppm2 1.977
3.500 0.700 0.000 peak 161 weight 1.00000E+00 volume 1.90404E+09 ppm1 8.144 ppm2 1.977
ASSI { 303}
(( resid 16 and name HN ))
(( resid 16 and name HB2 ))
3.500 1.700 0.000 peak 303 weight 1.00000E+00 volume 2.48961E+07 ppm1 7.790 ppm2 1.869
ASSI { 352}
(( resid 23 and name HB2 ))
( resid 23 and name HG# )
2.800 1.000 0.000 peak 352 weight 1.00000E+00 volume 9.51397E+07 ppm1 2.206 ppm2 2.437
ASSI { 326}
(( resid 57 and name HA ))
(( resid 57 and name HB ))
3.500 1.700 0.000 peak 326 weight 1.00000E+00 volume 6.24957E+07 ppm1 2.135 ppm2 3.493
ASSI { 218}
(( resid 38 and name HG2 ))
(( resid 38 and name HA ))
3.500 1.700 0.000 peak 218 weight 1.00000E+00 volume 2.44031E+07 ppm1 3.713 ppm2 2.260
ASSI { 62}
(( resid 67 and name HA ))
(( resid 69 and name HN ))
3.500 1.700 0.000 peak 62 weight 1.00000E+00 volume 3.98371E+07 ppm1 4.334 ppm2 8.274
ASSI { 178}
(( resid 85 and name HN ))
( resid 85 and name HD1#)
5.000 3.200 0.000 peak 178 weight 1.00000E+00 volume 2.01091E+07 ppm1 8.164 ppm2 0.726
ASSI { 29}
(( resid 99 and name HN ))
(( resid 99 and name HA ))
3.500 1.700 0.000 peak 29 weight 1.00000E+00 volume 7.45322E+07 ppm1 4.537 ppm2 8.212
ASSI { 312}
(( resid 70 and name HN ))
( resid 69 and name HB# )
2.800 1.000 0.000 peak 312 weight 1.00000E+00 volume 9.64818E+07 ppm1 8.247 ppm2 2.582
ASSI { 61}
(( resid 69 and name HA ))
(( resid 69 and name HN ))
2.500 0.700 0.000 peak 61 weight 1.00000E+00 volume 2.49812E+08 ppm1 4.593 ppm2 8.273
ASSI { 123}
(( resid 31 and name HN ))
(( resid 31 and name HA ))
3.500 1.700 0.000 peak 123 weight 1.00000E+00 volume 7.97184E+07 ppm1 4.459 ppm2 8.649
ASSI { 300}
( resid 57 and name HG2#)
(( resid 57 and name HA ))
3.500 1.700 0.000 peak 300 weight 1.00000E+00 volume 6.12403E+07 ppm1 3.489 ppm2 1.048
ASSI { 39}
(( resid 104 and name HA ))
( resid 104 and name HB# )
2.500 0.700 0.000 peak 39 weight 1.00000E+00 volume 2.33058E+08 ppm1 4.587 ppm2 1.328
ASSI { 139}
(( resid 10 and name HN ))
(( resid 10 and name HB1 ))
5.000 3.200 0.000 peak 139 weight 1.00000E+00 volume 1.27378E+07 ppm1 3.050 ppm2 8.340
ASSI { 129}
(( resid 86 and name HN ))
(( resid 86 and name HA ))
2.500 0.700 0.000 peak 129 weight 1.00000E+00 volume 1.26712E+09 ppm1 8.575 ppm2 4.013
ASSI { 418}
(( resid 10 and name HD2 ))
(( resid 10 and name HB1 ))
3.500 1.700 0.000 peak 418 weight 1.00000E+00 volume 3.34865E+07 ppm1 3.052 ppm2 7.036
ASSI { 195}
(( resid 83 and name HB1 ))
( resid 22 and name HE# )
5.000 3.200 0.000 peak 195 weight 1.00000E+00 volume 3.45971E+07 ppm1 2.888 ppm2 6.774
ASSI { 342}
(( resid 31 and name HB1 ))
(( resid 31 and name HA ))
3.500 1.700 0.000 peak 342 weight 1.00000E+00 volume 8.97633E+07 ppm1 2.742 ppm2 4.459
ASSI { 498}
(( resid 60 and name HA ))
(( resid 60 and name HB2 ))
2.800 1.000 0.000 peak 498 weight 1.00000E+00 volume 1.17330E+08 ppm1 1.929 ppm2 4.104
ASSI { 536}
( resid 18 and name HD2#)
( resid 51 and name HE# )
5.000 3.200 0.000 peak 536 weight 1.00000E+00 volume 5.50486E+07 ppm1 0.275 ppm2 6.794
ASSI { 509}
(( resid 95 and name HB2 ))
(( resid 95 and name HN ))
5.000 3.200 0.000 peak 509 weight 1.00000E+00 volume 1.94498E+07 ppm1 2.562 ppm2 8.431
ASSI { 298}
(( resid 79 and name HN ))
( resid 76 and name HB# )
5.000 3.200 0.000 peak 298 weight 1.00000E+00 volume 5.19086E+07 ppm1 1.446 ppm2 8.595
ASSI { 157}
(( resid 27 and name HN ))
(( resid 27 and name HB2 ))
3.500 1.700 0.000 peak 157 weight 1.00000E+00 volume 3.97876E+07 ppm1 7.745 ppm2 1.979
ASSI { 257}
(( resid 43 and name HN ))
(( resid 43 and name HG2 ))
3.500 1.700 0.000 peak 257 weight 1.00000E+00 volume 5.22702E+08 ppm1 6.792 ppm2 2.409
ASSI { 583}
( resid 18 and name HD2#)
(( resid 18 and name HG ))
5.000 3.200 0.000 peak 583 weight 1.00000E+00 volume 6.40806E+07 ppm1 0.270 ppm2 1.144
ASSI { 240}
(( resid 66 and name HN ))
(( resid 66 and name HA1 ))
3.500 1.700 0.000 peak 240 weight 1.00000E+00 volume 2.46948E+07 ppm1 8.406 ppm2 3.920
ASSI { 140}
(( resid 79 and name HN ))
( resid 79 and name HG# )
2.800 1.000 0.000 peak 140 weight 1.00000E+00 volume 8.32126E+08 ppm1 8.621 ppm2 2.601
ASSI { 355}
(( resid 21 and name HA ))
(( resid 21 and name HG ))
3.500 1.700 0.000 peak 355 weight 1.00000E+00 volume 8.22529E+07 ppm1 1.450 ppm2 4.116
ASSI { 578}
(( resid 57 and name HA ))
(( resid 60 and name HG ))
3.500 1.700 0.000 peak 578 weight 1.00000E+00 volume 6.18296E+07 ppm1 1.541 ppm2 3.494
ASSI { 389}
(( resid 82 and name HG ))
(( resid 82 and name HA ))
2.800 1.000 0.000 peak 389 weight 1.00000E+00 volume 1.60740E+08 ppm1 1.515 ppm2 3.972
ASSI { 12}
(( resid 16 and name HN ))
(( resid 16 and name HG2 ))
5.000 3.200 0.000 peak 12 weight 1.00000E+00 volume 2.07700E+07 ppm1 2.218 ppm2 7.785
ASSI { 439}
(( resid 107 and name HA ))
(( resid 106 and name HG1 ))
3.500 1.700 0.000 peak 439 weight 1.00000E+00 volume 7.37501E+07 ppm1 2.373 ppm2 4.325
ASSI { 340}
(( resid 35 and name HA ))
(( resid 35 and name HB ))
2.500 0.700 0.000 peak 340 weight 1.00000E+00 volume 2.46311E+08 ppm1 2.133 ppm2 3.900
ASSI { 137}
(( resid 13 and name HN ))
(( resid 13 and name HA ))
5.000 3.200 0.000 peak 137 weight 1.00000E+00 volume 1.32239E+07 ppm1 4.904 ppm2 8.900
ASSI { 181}
(( resid 72 and name HN ))
(( resid 72 and name HA1 ))
3.500 1.700 0.000 peak 181 weight 1.00000E+00 volume 2.59796E+08 ppm1 8.757 ppm2 3.968
ASSI { 26}
(( resid 105 and name HA ))
(( resid 106 and name HN ))
2.500 0.700 0.000 peak 26 weight 1.00000E+00 volume 3.29304E+08 ppm1 4.372 ppm2 8.518
ASSI { 347}
(( resid 21 and name HA ))
(( resid 24 and name HB1 ))
3.500 1.700 0.000 peak 347 weight 1.00000E+00 volume 4.08214E+07 ppm1 3.507 ppm2 4.114
ASSI { 321}
(( resid 25 and name HN ))
(( resid 25 and name HB1 ))
3.500 1.700 0.000 peak 321 weight 1.00000E+00 volume 4.82355E+08 ppm1 8.060 ppm2 1.769
ASSI { 656}
(( resid 13 and name HB1 ))
(( resid 13 and name HA ))
3.500 1.700 0.000 peak 656 weight 1.00000E+00 volume 9.31532E+06 ppm1 2.736 ppm2 4.906
ASSI { 142}
(( resid 7 and name HN ))
( resid 7 and name HA# )
3.500 1.700 0.000 peak 142 weight 1.00000E+00 volume 4.13882E+07 ppm1 3.903 ppm2 8.307
ASSI { 62}
( resid 18 and name HD2#)
(( resid 18 and name HA ))
3.500 1.700 0.000 peak 62 weight 1.00000E+00 volume 5.89533E+07 ppm1 3.898 ppm2 0.314
ASSI { 25}
(( resid 14 and name HN ))
(( resid 14 and name HB1 ))
3.500 1.700 0.000 peak 25 weight 1.00000E+00 volume 4.23847E+07 ppm1 2.761 ppm2 8.474
ASSI { 379}
( resid 22 and name HD# )
(( resid 25 and name HB2 ))
5.000 3.200 0.000 peak 379 weight 1.00000E+00 volume 3.10378E+07 ppm1 2.042 ppm2 6.966
ASSI { 4}
(( resid 82 and name HN ))
( resid 81 and name HG# )
3.500 1.700 0.000 peak 4 weight 1.00000E+00 volume 7.98037E+07 ppm1 1.912 ppm2 8.620
ASSI { 392}
(( resid 14 and name HN ))
(( resid 14 and name HA ))
3.500 1.700 0.000 peak 392 weight 1.00000E+00 volume 3.99891E+08 ppm1 8.475 ppm2 4.013
ASSI { 91}
(( resid 47 and name HN ))
(( resid 46 and name HA ))
3.500 1.700 0.000 peak 91 weight 1.00000E+00 volume 4.38658E+07 ppm1 4.754 ppm2 9.292
ASSI { 140}
(( resid 10 and name HN ))
(( resid 10 and name HB2 ))
5.000 3.200 0.000 peak 140 weight 1.00000E+00 volume 1.30437E+07 ppm1 3.077 ppm2 8.330
ASSI { 265}
(( resid 40 and name HN ))
(( resid 40 and name HA ))
3.500 1.700 0.000 peak 265 weight 1.00000E+00 volume 3.47580E+08 ppm1 7.167 ppm2 4.563
ASSI { 265}
(( resid 93 and name HG1 ))
(( resid 93 and name HA ))
3.500 1.700 0.000 peak 265 weight 1.00000E+00 volume 7.78506E+07 ppm1 2.250 ppm2 4.145
ASSI { 240}
(( resid 21 and name HB1 ))
(( resid 18 and name HA ))
2.800 1.000 0.000 peak 240 weight 1.00000E+00 volume 1.55643E+08 ppm1 1.511 ppm2 3.898
ASSI { 320}
(( resid 62 and name HA ))
( resid 62 and name HD# )
3.500 1.700 0.000 peak 320 weight 1.00000E+00 volume 8.67989E+07 ppm1 1.616 ppm2 4.319
ASSI { 547}
(( resid 85 and name HA ))
( resid 85 and name HG2#)
5.000 3.200 0.000 peak 547 weight 1.00000E+00 volume 2.81604E+07 ppm1 3.742 ppm2 1.048
ASSI { 337}
( resid 42 and name HG# )
(( resid 42 and name HB1 ))
2.800 1.000 0.000 peak 337 weight 1.00000E+00 volume 1.17570E+08 ppm1 1.875 ppm2 2.369
ASSI { 315}
(( resid 63 and name HA ))
(( resid 63 and name HB2 ))
2.800 1.000 0.000 peak 315 weight 1.00000E+00 volume 1.48196E+08 ppm1 1.904 ppm2 4.242
ASSI { 154}
(( resid 78 and name HN ))
( resid 78 and name HG2#)
3.500 1.700 0.000 peak 154 weight 1.00000E+00 volume 5.72137E+08 ppm1 8.566 ppm2 0.755
ASSI { 236}
(( resid 86 and name HN ))
(( resid 85 and name HB ))
3.500 1.700 0.000 peak 236 weight 1.00000E+00 volume 7.12767E+07 ppm1 1.713 ppm2 8.547
ASSI { 194}
( resid 22 and name HE# )
(( resid 22 and name HB1 ))
5.000 3.200 0.000 peak 194 weight 1.00000E+00 volume 4.46853E+07 ppm1 3.059 ppm2 6.771
ASSI { 205}
( resid 22 and name HE# )
(( resid 82 and name HG ))
! 3.500 1.700 0.000 peak 205 weight 1.00000E+00 volume 5.95169E+07 ppm1 1.516 ppm2 6.773
5.000 1.700 0.000 peak 205 weight 1.00000E+00 volume 5.95169E+07 ppm1 1.516 ppm2 6.773
ASSI { 109}
(( resid 91 and name HN ))
(( resid 91 and name HA ))
2.500 0.700 0.000 peak 109 weight 1.00000E+00 volume 3.43487E+08 ppm1 8.301 ppm2 4.396
ASSI { 116}
(( resid 22 and name HN ))
(( resid 22 and name HB2 ))
2.500 0.700 0.000 peak 116 weight 1.00000E+00 volume 9.56908E+08 ppm1 8.249 ppm2 3.227
ASSI { 45}
(( resid 89 and name HB2 ))
(( resid 90 and name HN ))
3.500 1.700 0.000 peak 45 weight 1.00000E+00 volume 4.20927E+07 ppm1 2.149 ppm2 8.231
ASSI { 302}
(( resid 78 and name HA ))
(( resid 78 and name HB ))
2.800 1.000 0.000 peak 302 weight 1.00000E+00 volume 4.63350E+07 ppm1 3.481 ppm2 2.028
ASSI { 319}
(( resid 59 and name HA ))
(( resid 59 and name HB2 ))
2.800 1.000 0.000 peak 319 weight 1.00000E+00 volume 7.05723E+07 ppm1 3.949 ppm2 1.872
ASSI { 303}
(( resid 75 and name HA ))
( resid 75 and name HG# )
2.800 1.000 0.000 peak 303 weight 1.00000E+00 volume 1.68926E+08 ppm1 1.749 ppm2 3.670
ASSI { 117}
( resid 69 and name HB# )
(( resid 69 and name HN ))
2.500 0.700 0.000 peak 117 weight 1.00000E+00 volume 2.49901E+09 ppm1 8.247 ppm2 2.582
ASSI { 510}
(( resid 95 and name HB1 ))
(( resid 95 and name HN ))
5.000 3.200 0.000 peak 510 weight 1.00000E+00 volume 2.22005E+07 ppm1 2.645 ppm2 8.430
ASSI { 334}
(( resid 55 and name HG1 ))
(( resid 55 and name HB1 ))
2.800 1.000 0.000 peak 334 weight 1.00000E+00 volume 1.60211E+08 ppm1 2.008 ppm2 2.435
ASSI { 170}
(( resid 93 and name HB2 ))
(( resid 93 and name HA ))
2.800 1.000 0.000 peak 170 weight 1.00000E+00 volume 2.18044E+08 ppm1 4.136 ppm2 1.877
ASSI { 501}
(( resid 86 and name HB2 ))
(( resid 83 and name HA ))
3.500 1.700 0.000 peak 501 weight 1.00000E+00 volume 7.84012E+07 ppm1 1.836 ppm2 4.416
ASSI { 385}
(( resid 43 and name HN ))
(( resid 40 and name HA ))
5.000 3.200 0.000 peak 385 weight 1.00000E+00 volume 2.75656E+07 ppm1 4.576 ppm2 6.789
ASSI { 365}
(( resid 75 and name HA ))
(( resid 75 and name HD1 ))
3.500 1.700 0.000 peak 365 weight 1.00000E+00 volume 8.76578E+07 ppm1 3.672 ppm2 3.055
ASSI { 585}
(( resid 91 and name HA ))
( resid 91 and name HG# )
3.500 1.700 0.000 peak 585 weight 1.00000E+00 volume 9.41415E+07 ppm1 4.400 ppm2 0.961
ASSI { 520}
(( resid 22 and name HN ))
( resid 21 and name HD2#)
5.000 3.200 0.000 peak 520 weight 1.00000E+00 volume 2.15514E+07 ppm1 0.501 ppm2 8.255
ASSI { 342}
(( resid 23 and name HN ))
( resid 22 and name HD# )
5.000 3.200 0.000 peak 342 weight 1.00000E+00 volume 2.36133E+08 ppm1 7.852 ppm2 6.966
ASSI { 154}
(( resid 82 and name HN ))
(( resid 82 and name HA ))
3.500 1.700 0.000 peak 154 weight 1.00000E+00 volume 7.28196E+07 ppm1 3.969 ppm2 8.567
ASSI { 10}
(( resid 61 and name HN ))
(( resid 60 and name HN ))
3.500 1.700 0.000 peak 10 weight 1.00000E+00 volume 6.50852E+07 ppm1 8.164 ppm2 7.640
ASSI { 320}
(( resid 59 and name HA ))
(( resid 59 and name HB1 ))
2.800 1.000 0.000 peak 320 weight 1.00000E+00 volume 1.01294E+08 ppm1 3.947 ppm2 1.750
ASSI { 405}
(( resid 27 and name HG1 ))
(( resid 28 and name HA ))
3.500 1.700 0.000 peak 405 weight 1.00000E+00 volume 4.45275E+07 ppm1 1.613 ppm2 3.598
ASSI { 249}
(( resid 10 and name HA ))
(( resid 10 and name HB1 ))
3.500 1.700 0.000 peak 249 weight 1.00000E+00 volume 6.55311E+07 ppm1 3.046 ppm2 4.601
ASSI { 245}
(( resid 78 and name HN ))
( resid 78 and name HG1#)
3.500 1.700 0.000 peak 245 weight 1.00000E+00 volume 2.28758E+08 ppm1 0.926 ppm2 8.590
ASSI { 111}
(( resid 93 and name HN ))
(( resid 93 and name HG2 ))
2.800 1.000 0.000 peak 111 weight 1.00000E+00 volume 5.83703E+08 ppm1 8.523 ppm2 2.184
ASSI { 378}
( resid 22 and name HE# )
(( resid 25 and name HB2 ))
5.000 3.200 0.000 peak 378 weight 1.00000E+00 volume 5.07548E+07 ppm1 2.052 ppm2 6.780
ASSI { 291}
(( resid 77 and name HB1 ))
( resid 77 and name HD# )
2.800 1.000 0.000 peak 291 weight 1.00000E+00 volume 1.12856E+08 ppm1 1.637 ppm2 1.843
ASSI { 426}
(( resid 26 and name HN ))
(( resid 25 and name HB2 ))
5.000 3.200 0.000 peak 426 weight 1.00000E+00 volume 9.23381E+06 ppm1 2.054 ppm2 9.031
ASSI { 118}
(( resid 69 and name HN ))
(( resid 68 and name HB1 ))
2.800 1.000 0.000 peak 118 weight 1.00000E+00 volume 7.48250E+08 ppm1 8.252 ppm2 2.683
ASSI { 558}
(( resid 44 and name HN ))
(( resid 45 and name HN ))
3.500 1.700 0.000 peak 558 weight 1.00000E+00 volume 4.76221E+07 ppm1 8.163 ppm2 8.547
ASSI { 319}
(( resid 62 and name HA ))
(( resid 62 and name HG1 ))
3.500 1.700 0.000 peak 319 weight 1.00000E+00 volume 6.34664E+07 ppm1 1.451 ppm2 4.319
ASSI { 192}
( resid 22 and name HE# )
(( resid 22 and name HA ))
5.000 3.200 0.000 peak 192 weight 1.00000E+00 volume 3.93845E+07 ppm1 3.673 ppm2 6.773
ASSI { 401}
(( resid 57 and name HB ))
(( resid 41 and name HZ ))
3.500 1.700 0.000 peak 401 weight 1.00000E+00 volume 4.32341E+07 ppm1 2.137 ppm2 6.822
ASSI { 34}
(( resid 107 and name HA ))
(( resid 107 and name HB1 ))
2.800 1.000 0.000 peak 34 weight 1.00000E+00 volume 7.86585E+07 ppm1 4.325 ppm2 2.082
ASSI { 297}
(( resid 75 and name HN ))
(( resid 74 and name HB1 ))
3.500 1.700 0.000 peak 297 weight 1.00000E+00 volume 4.17252E+07 ppm1 1.599 ppm2 8.599
ASSI { 585}
( resid 57 and name HG1#)
( resid 18 and name HD1#)
5.000 3.200 0.000 peak 585 weight 1.00000E+00 volume 1.47354E+08 ppm1 0.366 ppm2 0.817
ASSI { 267}
(( resid 93 and name HB2 ))
(( resid 93 and name HG1 ))
2.800 1.000 0.000 peak 267 weight 1.00000E+00 volume 1.81437E+08 ppm1 1.879 ppm2 2.248
ASSI { 224}
(( resid 42 and name HN ))
(( resid 42 and name HA ))
2.800 1.000 0.000 peak 224 weight 1.00000E+00 volume 5.93202E+08 ppm1 7.302 ppm2 4.438
ASSI { 155}
(( resid 82 and name HN ))
(( resid 82 and name HG ))
5.000 1.700 0.000 peak 155 weight 1.00000E+00 volume 5.78931E+07 ppm1 1.516 ppm2 8.614
ASSI { 33}
(( resid 84 and name HN ))
(( resid 85 and name HN ))
2.800 1.000 0.000 peak 33 weight 1.00000E+00 volume 6.92080E+07 ppm1 8.137 ppm2 7.519
ASSI { 410}
(( resid 8 and name HN ))
(( resid 8 and name HB1 ))
2.800 1.000 0.000 peak 410 weight 1.00000E+00 volume 6.77551E+08 ppm1 8.136 ppm2 1.814
ASSI { 110}
(( resid 91 and name HN ))
( resid 90 and name HB# )
3.500 1.700 0.000 peak 110 weight 1.00000E+00 volume 6.23373E+07 ppm1 8.299 ppm2 3.794
ASSI { 20}
( resid 76 and name HB# )
(( resid 76 and name HA ))
2.800 1.000 0.000 peak 20 weight 1.00000E+00 volume 2.54392E+08 ppm1 4.067 ppm2 1.446
ASSI { 182}
( resid 22 and name HE# )
(( resid 79 and name HA ))
5.000 3.200 0.000 peak 182 weight 1.00000E+00 volume 5.12874E+07 ppm1 3.907 ppm2 6.772
ASSI { 221}
(( resid 41 and name HA ))
( resid 41 and name HD# )
5.000 3.200 0.000 peak 221 weight 1.00000E+00 volume 4.75368E+07 ppm1 4.813 ppm2 7.362
ASSI { 351}
(( resid 23 and name HA ))
(( resid 23 and name HG1 ))
3.500 1.700 0.000 peak 351 weight 1.00000E+00 volume 8.53934E+07 ppm1 2.443 ppm2 4.075
ASSI { 92}
(( resid 45 and name HN ))
(( resid 45 and name HA ))
3.500 1.700 0.000 peak 92 weight 1.00000E+00 volume 3.91982E+07 ppm1 3.849 ppm2 8.158
ASSI { 312}
(( resid 67 and name HG1 ))
(( resid 67 and name HB1 ))
2.500 0.700 0.000 peak 312 weight 1.00000E+00 volume 1.93574E+08 ppm1 1.975 ppm2 2.310
ASSI { 309}
( resid 70 and name HG1#)
(( resid 70 and name HA ))
2.800 1.000 0.000 peak 309 weight 1.00000E+00 volume 4.23388E+08 ppm1 0.934 ppm2 4.329
ASSI { 164}
(( resid 55 and name HN ))
(( resid 55 and name HB2 ))
3.500 1.700 0.000 peak 164 weight 1.00000E+00 volume 5.66022E+07 ppm1 8.465 ppm2 2.089
ASSI { 403}
(( resid 70 and name HA ))
(( resid 71 and name HD1 ))
2.500 0.700 0.000 peak 403 weight 1.00000E+00 volume 1.51565E+08 ppm1 4.325 ppm2 3.952
ASSI { 199}
( resid 22 and name HE# )
( resid 79 and name HG# )
5.000 3.200 0.000 peak 199 weight 1.00000E+00 volume 2.83004E+07 ppm1 2.599 ppm2 6.774
ASSI { 77}
(( resid 62 and name HN ))
(( resid 62 and name HB2 ))
3.500 1.700 0.000 peak 77 weight 1.00000E+00 volume 6.14867E+07 ppm1 1.832 ppm2 7.896
ASSI { 393}
(( resid 14 and name HN ))
(( resid 13 and name HA ))
2.800 1.000 0.000 peak 393 weight 1.00000E+00 volume 8.79037E+08 ppm1 8.474 ppm2 4.907
ASSI { 89}
(( resid 56 and name HN ))
(( resid 55 and name HB2 ))
3.500 1.700 0.000 peak 89 weight 1.00000E+00 volume 6.89065E+07 ppm1 2.086 ppm2 8.412
ASSI { 492}
(( resid 32 and name HA ))
(( resid 35 and name HB ))
3.500 1.700 0.000 peak 492 weight 1.00000E+00 volume 4.55643E+07 ppm1 2.128 ppm2 4.221
ASSI { 203}
(( resid 62 and name HN ))
(( resid 61 and name HA ))
! 2.800 1.000 0.000 peak 203 weight 1.00000E+00 volume 5.62070E+08 ppm1 7.870 ppm2 4.030
3.500 1.000 0.000 peak 203 weight 1.00000E+00 volume 5.62070E+08 ppm1 7.870 ppm2 4.030
ASSI { 584}
( resid 85 and name HD1#)
( resid 18 and name HD2#)
5.000 3.200 0.000 peak 584 weight 1.00000E+00 volume 1.35972E+08 ppm1 0.274 ppm2 0.727
ASSI { 392}
(( resid 76 and name HN ))
( resid 75 and name HG# )
3.500 1.700 0.000 peak 392 weight 1.00000E+00 volume 6.19281E+07 ppm1 1.757 ppm2 7.968
ASSI { 497}
(( resid 60 and name HA ))
(( resid 63 and name HB1 ))
2.800 1.000 0.000 peak 497 weight 1.00000E+00 volume 1.19871E+08 ppm1 1.836 ppm2 4.103
ASSI { 280}
( resid 77 and name HD# )
(( resid 77 and name HA ))
2.500 0.700 0.000 peak 280 weight 1.00000E+00 volume 2.73695E+08 ppm1 1.635 ppm2 4.061
ASSI { 286}
(( resid 78 and name HA ))
( resid 78 and name HG2#)
3.500 1.700 0.000 peak 286 weight 1.00000E+00 volume 2.06284E+08 ppm1 0.749 ppm2 3.470
ASSI { 424}
(( resid 26 and name HN ))
(( resid 25 and name HB1 ))
3.500 1.700 0.000 peak 424 weight 1.00000E+00 volume 3.09195E+07 ppm1 1.760 ppm2 9.032
ASSI { 364}
(( resid 63 and name HA ))
( resid 63 and name HG# )
2.500 0.700 0.000 peak 364 weight 1.00000E+00 volume 6.93507E+07 ppm1 1.653 ppm2 4.249
ASSI { 482}
(( resid 100 and name HD1 ))
(( resid 99 and name HA ))
2.800 1.000 0.000 peak 482 weight 1.00000E+00 volume 9.62840E+07 ppm1 3.743 ppm2 4.537
ASSI { 178}
(( resid 27 and name HB1 ))
(( resid 27 and name HA ))
2.800 1.000 0.000 peak 178 weight 1.00000E+00 volume 6.84848E+07 ppm1 4.230 ppm2 1.714
ASSI { 296}
(( resid 75 and name HN ))
( resid 75 and name HB# )
2.800 1.000 0.000 peak 296 weight 1.00000E+00 volume 1.02398E+08 ppm1 1.847 ppm2 8.598
ASSI { 45}
(( resid 14 and name HB2 ))
(( resid 14 and name HA ))
3.500 1.700 0.000 peak 45 weight 1.00000E+00 volume 6.17170E+07 ppm1 4.013 ppm2 3.187
ASSI { 11}
(( resid 34 and name HN ))
(( resid 34 and name HA ))
3.500 1.700 0.000 peak 11 weight 1.00000E+00 volume 3.74064E+07 ppm1 3.811 ppm2 7.933
ASSI { 191}
(( resid 21 and name HN ))
(( resid 21 and name HB2 ))
3.500 1.700 0.000 peak 191 weight 1.00000E+00 volume 2.44197E+07 ppm1 9.059 ppm2 1.774
ASSI { 181}
(( resid 22 and name HN ))
(( resid 21 and name HA ))
5.000 3.200 0.000 peak 181 weight 1.00000E+00 volume 2.44973E+07 ppm1 4.119 ppm2 8.253
ASSI { 255}
(( resid 16 and name HB1 ))
(( resid 16 and name HA ))
5.000 3.200 0.000 peak 255 weight 1.00000E+00 volume 2.78936E+07 ppm1 2.006 ppm2 4.600
ASSI { 228}
(( resid 70 and name HN ))
(( resid 70 and name HA ))
2.800 1.000 0.000 peak 228 weight 1.00000E+00 volume 2.63120E+07 ppm1 8.246 ppm2 4.330
ASSI { 477}
(( resid 20 and name HB2 ))
(( resid 17 and name HA ))
3.500 1.700 0.000 peak 477 weight 1.00000E+00 volume 6.29127E+07 ppm1 3.179 ppm2 3.907
ASSI { 44}
(( resid 89 and name HB1 ))
(( resid 90 and name HN ))
3.500 1.700 0.000 peak 44 weight 1.00000E+00 volume 4.96036E+07 ppm1 1.845 ppm2 8.234
ASSI { 313}
(( resid 67 and name HG1 ))
(( resid 67 and name HB2 ))
2.500 0.700 0.000 peak 313 weight 1.00000E+00 volume 1.90800E+08 ppm1 2.125 ppm2 2.312
ASSI { 129}
(( resid 21 and name HB2 ))
(( resid 22 and name HN ))
3.500 1.700 0.000 peak 129 weight 1.00000E+00 volume 3.66655E+07 ppm1 1.752 ppm2 8.257
ASSI { 276}
(( resid 85 and name HA ))
(( resid 85 and name HG12))
3.500 1.700 0.000 peak 276 weight 1.00000E+00 volume 8.79652E+07 ppm1 1.763 ppm2 3.757
ASSI { 353}
(( resid 23 and name HB1 ))
( resid 23 and name HG# )
3.500 1.700 0.000 peak 353 weight 1.00000E+00 volume 7.85773E+07 ppm1 2.150 ppm2 2.439
ASSI { 254}
(( resid 16 and name HG2 ))
(( resid 16 and name HA ))
5.000 3.200 0.000 peak 254 weight 1.00000E+00 volume 2.40143E+07 ppm1 2.220 ppm2 4.603
ASSI { 142}
(( resid 75 and name HN ))
( resid 75 and name HG# )
2.500 0.700 0.000 peak 142 weight 1.00000E+00 volume 1.39933E+09 ppm1 8.635 ppm2 1.748
ASSI { 321}
(( resid 59 and name HA ))
( resid 59 and name HG# )
2.800 1.000 0.000 peak 321 weight 1.00000E+00 volume 8.69235E+07 ppm1 3.950 ppm2 1.564
ASSI { 52}
(( resid 10 and name HA ))
(( resid 10 and name HB2 ))
3.500 1.700 0.000 peak 52 weight 1.00000E+00 volume 5.83967E+07 ppm1 4.608 ppm2 3.090
ASSI { 246}
( resid 21 and name HD2#)
( resid 57 and name HG2#)
5.000 3.200 0.000 peak 246 weight 1.00000E+00 volume 1.68989E+08 ppm1 0.504 ppm2 1.040
ASSI { 478}
(( resid 20 and name HB1 ))
(( resid 17 and name HA ))
3.500 1.700 0.000 peak 478 weight 1.00000E+00 volume 5.00632E+07 ppm1 3.096 ppm2 3.907
ASSI { 260}
(( resid 56 and name HN ))
( resid 56 and name HB# )
3.500 1.700 0.000 peak 260 weight 1.00000E+00 volume 1.00515E+08 ppm1 8.426 ppm2 1.301
ASSI { 377}
(( resid 67 and name HA ))
(( resid 67 and name HB1 ))
2.800 1.000 0.000 peak 377 weight 1.00000E+00 volume 1.48415E+08 ppm1 4.341 ppm2 1.977
ASSI { 216}
(( resid 87 and name HN ))
(( resid 86 and name HB1 ))
4.000 2.200 0.000 peak 216 weight 1.00000E+00 volume 3.82146E+07 ppm1 7.756 ppm2 1.840
ASSI { 452}
(( resid 71 and name HD1 ))
(( resid 71 and name HD2 ))
2.500 0.700 0.000 peak 452 weight 1.00000E+00 volume 3.17321E+08 ppm1 3.595 ppm2 3.948
ASSI { 282}
(( resid 79 and name HB2 ))
( resid 79 and name HG# )
3.500 1.700 0.000 peak 282 weight 1.00000E+00 volume 8.02203E+07 ppm1 2.197 ppm2 2.602
ASSI { 160}
(( resid 77 and name HN ))
(( resid 77 and name HB1 ))
! 2.500 0.700 0.000 peak 160 weight 1.00000E+00 volume 1.54853E+09 ppm1 8.146 ppm2 1.837
3.500 1.700 0.000 peak 160 weight 1.00000E+00 volume 1.54853E+09 ppm1 8.146 ppm2 1.837
ASSI { 391}
(( resid 82 and name HN ))
( resid 82 and name HD1#)
5.000 3.200 0.000 peak 391 weight 1.00000E+00 volume 7.36721E+07 ppm1 0.815 ppm2 8.620
ASSI { 417}
(( resid 10 and name HD2 ))
(( resid 10 and name HB2 ))
3.500 1.700 0.000 peak 417 weight 1.00000E+00 volume 3.44628E+07 ppm1 3.075 ppm2 7.036
ASSI { 284}
(( resid 79 and name HB1 ))
(( resid 79 and name HB2 ))
2.800 1.000 0.000 peak 284 weight 1.00000E+00 volume 1.48488E+08 ppm1 2.009 ppm2 2.209
ASSI { 222}
(( resid 42 and name HN ))
(( resid 41 and name HB1 ))
3.500 1.700 0.000 peak 222 weight 1.00000E+00 volume 3.16911E+08 ppm1 7.304 ppm2 3.226
ASSI { 254}
(( resid 43 and name HN ))
(( resid 42 and name HB1 ))
2.800 1.000 0.000 peak 254 weight 1.00000E+00 volume 6.68120E+08 ppm1 6.796 ppm2 1.869
ASSI { 213}
(( resid 59 and name HN ))
(( resid 59 and name HB1 ))
! 2.800 1.000 0.000 peak 213 weight 1.00000E+00 volume 8.88000E+08 ppm1 7.367 ppm2 1.745
3.500 1.000 0.000 peak 213 weight 1.00000E+00 volume 8.88000E+08 ppm1 7.367 ppm2 1.745
ASSI { 352}
(( resid 63 and name HA ))
(( resid 63 and name HB1 ))
2.800 1.000 0.000 peak 352 weight 1.00000E+00 volume 1.63139E+08 ppm1 4.242 ppm2 1.853
ASSI { 335}
(( resid 55 and name HG2 ))
(( resid 55 and name HB1 ))
2.500 0.700 0.000 peak 335 weight 1.00000E+00 volume 3.60746E+08 ppm1 2.006 ppm2 2.369
ASSI { 272}
(( resid 86 and name HA ))
(( resid 86 and name HG2 ))
2.500 0.700 0.000 peak 272 weight 1.00000E+00 volume 2.37148E+08 ppm1 1.617 ppm2 4.015
ASSI { 16}
(( resid 55 and name HA ))
( resid 58 and name HB# )
5.000 3.200 0.000 peak 16 weight 1.00000E+00 volume 2.84873E+07 ppm1 1.496 ppm2 3.902
ASSI { 653}
(( resid 8 and name HB2 ))
(( resid 8 and name HA ))
4.000 2.200 0.000 peak 653 weight 1.00000E+00 volume 9.21044E+07 ppm1 1.986 ppm2 4.545
ASSI { 98}
(( resid 94 and name HA ))
(( resid 94 and name HB1 ))
2.800 1.000 0.000 peak 98 weight 1.00000E+00 volume 1.85796E+08 ppm1 3.052 ppm2 4.610
ASSI { 104}
(( resid 25 and name HB1 ))
(( resid 25 and name HB2 ))
5.000 3.200 0.000 peak 104 weight 1.00000E+00 volume 2.41757E+07 ppm1 1.797 ppm2 2.015
ASSI { 224}
(( resid 42 and name HG2 ))
(( resid 42 and name HA ))
4.000 2.200 0.000 peak 224 weight 1.00000E+00 volume 6.73039E+07 ppm1 4.430 ppm2 2.393
ASSI { 50}
(( resid 96 and name HA ))
( resid 96 and name HG2#)
4.000 2.200 0.000 peak 50 weight 1.00000E+00 volume 3.30400E+08 ppm1 3.969 ppm2 0.906
ASSI { 187}
(( resid 28 and name HA ))
( resid 28 and name HB# )
4.000 2.200 0.000 peak 187 weight 1.00000E+00 volume 5.83599E+07 ppm1 3.644 ppm2 2.002
ASSI { 53}
(( resid 17 and name HB ))
( resid 17 and name HG1#)
5.000 3.200 0.000 peak 53 weight 1.00000E+00 volume 2.58890E+07 ppm1 1.652 ppm2 1.079
ASSI { 32}
(( resid 107 and name HB2 ))
(( resid 107 and name HG1 ))
2.500 0.700 0.000 peak 32 weight 1.00000E+00 volume 6.80554E+08 ppm1 2.235 ppm2 1.912
ASSI { 55}
( resid 17 and name HG2#)
(( resid 17 and name HB ))
5.000 3.200 0.000 peak 55 weight 1.00000E+00 volume 4.22454E+07 ppm1 1.657 ppm2 0.935
ASSI { 558}
(( resid 86 and name HA ))
(( resid 86 and name HG1 ))
2.500 0.700 0.000 peak 558 weight 1.00000E+00 volume 1.75057E+08 ppm1 4.012 ppm2 1.643
ASSI { 581}
(( resid 90 and name HA ))
(( resid 93 and name HB1 ))
4.000 2.200 0.000 peak 581 weight 1.00000E+00 volume 1.33181E+08 ppm1 4.401 ppm2 1.987
ASSI { 684}
(( resid 17 and name HA ))
(( resid 20 and name HD2 ))
4.000 2.200 0.000 peak 684 weight 1.00000E+00 volume 4.24860E+07 ppm1 3.912 ppm2 6.956
ASSI { 36}
(( resid 107 and name HA ))
(( resid 107 and name HG2 ))
5.000 3.200 0.000 peak 36 weight 1.00000E+00 volume 1.77040E+07 ppm1 4.327 ppm2 2.252
ASSI { 33}
(( resid 107 and name HB1 ))
(( resid 107 and name HB2 ))
2.500 0.700 0.000 peak 33 weight 1.00000E+00 volume 2.63014E+09 ppm1 2.087 ppm2 1.925
ASSI { 22}
(( resid 56 and name HA ))
( resid 59 and name HG# )
4.000 2.200 0.000 peak 22 weight 1.00000E+00 volume 3.82234E+07 ppm1 3.965 ppm2 1.581
ASSI { 474}
(( resid 79 and name HB1 ))
(( resid 79 and name HA ))
4.000 2.200 0.000 peak 474 weight 1.00000E+00 volume 4.23885E+07 ppm1 3.910 ppm2 2.011
ASSI { 123}
(( resid 41 and name HA ))
(( resid 41 and name HB2 ))
3.500 1.700 0.000 peak 123 weight 1.00000E+00 volume 1.22994E+07 ppm1 3.445 ppm2 4.836
ASSI { 331}
(( resid 59 and name HB1 ))
( resid 59 and name HG# )
4.000 2.200 0.000 peak 331 weight 1.00000E+00 volume 1.28776E+08 ppm1 1.735 ppm2 1.586
ASSI { 30}
(( resid 107 and name HB1 ))
(( resid 107 and name HG2 ))
2.500 0.700 0.000 peak 30 weight 1.00000E+00 volume 7.31862E+08 ppm1 2.252 ppm2 2.081
ASSI { 420}
(( resid 74 and name HA ))
(( resid 74 and name HB2 ))
2.800 1.000 0.000 peak 420 weight 1.00000E+00 volume 2.78037E+07 ppm1 1.733 ppm2 4.010
ASSI { 663}
(( resid 14 and name HB2 ))
(( resid 47 and name HB2 ))
4.000 2.200 0.000 peak 663 weight 1.00000E+00 volume 6.98892E+07 ppm1 3.176 ppm2 3.375
ASSI { 164}
(( resid 25 and name HG ))
(( resid 25 and name HB1 ))
4.000 2.200 0.000 peak 164 weight 1.00000E+00 volume 5.22490E+07 ppm1 1.775 ppm2 1.296
ASSI { 117}
(( resid 41 and name HB1 ))
( resid 41 and name HD# )
3.500 1.700 0.000 peak 117 weight 1.00000E+00 volume 1.64959E+07 ppm1 3.234 ppm2 7.371
ASSI { 667}
(( resid 15 and name HB1 ))
(( resid 15 and name HA ))
4.000 2.200 0.000 peak 667 weight 1.00000E+00 volume 1.34043E+08 ppm1 4.215 ppm2 3.990
ASSI { 134}
(( resid 23 and name HA ))
(( resid 23 and name HB1 ))
2.800 1.000 0.000 peak 134 weight 1.00000E+00 volume 1.42081E+08 ppm1 4.079 ppm2 2.169
ASSI { 69}
(( resid 18 and name HN ))
(( resid 18 and name HB2 ))
5.000 3.200 0.000 peak 69 weight 1.00000E+00 volume 1.14095E+07 ppm1 1.786 ppm2 8.027
ASSI { 153}
(( resid 25 and name HA ))
(( resid 25 and name HB1 ))
5.000 3.200 0.000 peak 153 weight 1.00000E+00 volume 2.79370E+07 ppm1 3.894 ppm2 1.769
ASSI { 385}
( resid 67 and name HG# )
(( resid 67 and name HB1 ))
2.800 1.000 0.000 peak 385 weight 1.00000E+00 volume 3.81101E+08 ppm1 2.315 ppm2 1.968
ASSI { 559}
(( resid 86 and name HB1 ))
(( resid 86 and name HG1 ))
2.800 1.000 0.000 peak 559 weight 1.00000E+00 volume 3.68038E+08 ppm1 1.841 ppm2 1.641
ASSI { 66}
(( resid 18 and name HN ))
(( resid 18 and name HA ))
5.000 3.200 0.000 peak 66 weight 1.00000E+00 volume 2.85872E+07 ppm1 3.906 ppm2 8.007
ASSI { 587}
(( resid 91 and name HA ))
(( resid 92 and name HD2 ))
4.000 2.200 0.000 peak 587 weight 1.00000E+00 volume 9.45110E+07 ppm1 4.405 ppm2 3.508
ASSI { 217}
(( resid 83 and name HB2 ))
(( resid 83 and name HA ))
2.800 1.000 0.000 peak 217 weight 1.00000E+00 volume 1.63524E+08 ppm1 2.665 ppm2 4.433
ASSI { 253}
(( resid 47 and name HA ))
(( resid 47 and name HB2 ))
2.800 1.000 0.000 peak 253 weight 1.00000E+00 volume 6.78930E+07 ppm1 4.367 ppm2 3.374
ASSI { 43}
(( resid 12 and name HB ))
( resid 12 and name HG2#)
6.000 4.200 0.000 peak 43 weight 1.00000E+00 volume 2.69571E+07 ppm1 4.000 ppm2 0.949
ASSI { 597}
(( resid 91 and name HB ))
( resid 91 and name HG# )
2.500 0.700 0.000 peak 597 weight 1.00000E+00 volume 6.30991E+08 ppm1 2.065 ppm2 0.929
ASSI { 173}
(( resid 60 and name HA ))
( resid 63 and name HG# )
4.000 2.200 0.000 peak 173 weight 1.00000E+00 volume 1.02265E+08 ppm1 4.135 ppm2 1.656
ASSI { 13}
(( resid 36 and name HA ))
( resid 36 and name HB# )
4.000 2.200 0.000 peak 13 weight 1.00000E+00 volume 1.28191E+08 ppm1 4.011 ppm2 1.396
ASSI { 646}
(( resid 106 and name HA ))
(( resid 106 and name HB2 ))
4.000 2.200 0.000 peak 646 weight 1.00000E+00 volume 1.39554E+08 ppm1 4.308 ppm2 2.093
ASSI { 409}
(( resid 74 and name HA ))
( resid 74 and name HD1#)
2.800 1.000 0.000 peak 409 weight 1.00000E+00 volume 6.76813E+07 ppm1 4.009 ppm2 0.812
ASSI { 404}
(( resid 70 and name HA ))
(( resid 71 and name HD2 ))
2.500 0.700 0.000 peak 404 weight 1.00000E+00 volume 1.21547E+08 ppm1 4.326 ppm2 3.605
ASSI { 533}
(( resid 84 and name HB2 ))
(( resid 84 and name HA ))
5.000 3.200 0.000 peak 533 weight 1.00000E+00 volume 3.03857E+07 ppm1 1.976 ppm2 4.049
ASSI { 19}
(( resid 56 and name HA ))
( resid 56 and name HB# )
3.500 1.700 0.000 peak 19 weight 1.00000E+00 volume 1.89530E+08 ppm1 3.966 ppm2 1.303
ASSI { 296}
(( resid 56 and name HA ))
(( resid 59 and name HB1 ))
5.000 3.200 0.000 peak 296 weight 1.00000E+00 volume 2.18226E+07 ppm1 3.968 ppm2 1.764
ASSI { 504}
(( resid 87 and name HA ))
(( resid 87 and name HB2 ))
2.800 1.000 0.000 peak 504 weight 1.00000E+00 volume 7.64675E+07 ppm1 3.998 ppm2 4.453
ASSI { 316}
( resid 21 and name HD2#)
(( resid 21 and name HG ))
3.500 1.700 0.000 peak 316 weight 1.00000E+00 volume 2.45844E+07 ppm1 1.491 ppm2 0.509
ASSI { 195}
( resid 33 and name HB# )
(( resid 33 and name HA ))
2.800 1.000 0.000 peak 195 weight 1.00000E+00 volume 1.79846E+08 ppm1 2.920 ppm2 4.777
ASSI { 532}
(( resid 84 and name HB2 ))
(( resid 84 and name HG ))
4.000 2.200 0.000 peak 532 weight 1.00000E+00 volume 1.41480E+08 ppm1 1.981 ppm2 1.579
ASSI { 366}
(( resid 97 and name HA ))
( resid 97 and name HB# )
2.800 1.000 0.000 peak 366 weight 1.00000E+00 volume 8.71541E+08 ppm1 4.257 ppm2 1.336
ASSI { 152}
(( resid 21 and name HA ))
(( resid 24 and name HB2 ))
3.500 1.700 0.000 peak 152 weight 1.00000E+00 volume 8.61154E+06 ppm1 3.365 ppm2 4.102
ASSI { 123}
(( resid 19 and name HN ))
(( resid 19 and name HA ))
3.500 1.700 0.000 peak 123 weight 1.00000E+00 volume 5.21019E+07 ppm1 7.552 ppm2 4.431
ASSI { 314}
(( resid 58 and name HN ))
( resid 58 and name HB# )
3.500 1.700 0.000 peak 314 weight 1.00000E+00 volume 3.92370E+07 ppm1 1.492 ppm2 7.953
ASSI { 699}
(( resid 102 and name HB1 ))
(( resid 102 and name HA ))
2.800 1.000 0.000 peak 699 weight 1.00000E+00 volume 1.85030E+08 ppm1 3.899 ppm2 4.497
ASSI { 589}
(( resid 91 and name HA ))
(( resid 94 and name HE1 ))
4.000 2.200 0.000 peak 589 weight 1.00000E+00 volume 4.50928E+07 ppm1 4.404 ppm2 6.408
ASSI { 231}
(( resid 42 and name HB1 ))
(( resid 42 and name HB2 ))
2.500 0.700 0.000 peak 231 weight 1.00000E+00 volume 5.46311E+08 ppm1 2.234 ppm2 1.872
ASSI { 114}
(( resid 93 and name HN ))
(( resid 93 and name HA ))
2.500 0.700 0.000 peak 114 weight 1.00000E+00 volume 1.07740E+09 ppm1 8.523 ppm2 4.142
ASSI { 675}
(( resid 16 and name HB2 ))
(( resid 16 and name HA ))
5.000 3.200 0.000 peak 675 weight 1.00000E+00 volume 1.61842E+07 ppm1 1.874 ppm2 4.588
ASSI { 10}
( resid 34 and name HB# )
(( resid 31 and name HA ))
5.000 3.200 0.000 peak 10 weight 1.00000E+00 volume 4.95372E+07 ppm1 1.588 ppm2 4.466
ASSI { 101}
( resid 21 and name HD2#)
(( resid 21 and name HA ))
3.500 1.700 0.000 peak 101 weight 1.00000E+00 volume 7.62914E+07 ppm1 4.123 ppm2 0.508
ASSI { 573}
(( resid 89 and name HA ))
(( resid 92 and name HD1 ))
4.000 2.200 0.000 peak 573 weight 1.00000E+00 volume 8.29469E+07 ppm1 4.379 ppm2 3.868
ASSI { 246}
(( resid 44 and name HA ))
(( resid 44 and name HB1 ))
4.000 2.200 0.000 peak 246 weight 1.00000E+00 volume 1.26192E+08 ppm1 3.875 ppm2 4.142
ASSI { 171}
(( resid 93 and name HB1 ))
(( resid 93 and name HA ))
2.500 0.700 0.000 peak 171 weight 1.00000E+00 volume 2.33713E+08 ppm1 4.132 ppm2 1.955
ASSI { 513}
( resid 82 and name HB# )
( resid 82 and name HD2#)
6.000 4.200 0.000 peak 513 weight 1.00000E+00 volume 1.98238E+07 ppm1 2.246 ppm2 0.878
ASSI { 137}
(( resid 77 and name HB2 ))
(( resid 77 and name HA ))
2.500 0.700 0.000 peak 137 weight 1.00000E+00 volume 6.05375E+07 ppm1 4.080 ppm2 1.985
ASSI { 372}
(( resid 66 and name HA1 ))
(( resid 66 and name HA2 ))
2.500 0.700 0.000 peak 372 weight 1.00000E+00 volume 6.43560E+08 ppm1 4.011 ppm2 3.920
ASSI { 647}
(( resid 106 and name HB1 ))
(( resid 106 and name HB2 ))
2.500 0.700 0.000 peak 647 weight 1.00000E+00 volume 2.99416E+09 ppm1 2.096 ppm2 1.968
ASSI { 503}
(( resid 87 and name HA ))
(( resid 87 and name HB1 ))
2.800 1.000 0.000 peak 503 weight 1.00000E+00 volume 7.47149E+07 ppm1 4.079 ppm2 4.454
ASSI { 542}
(( resid 85 and name HB ))
(( resid 85 and name HA ))
4.000 2.200 0.000 peak 542 weight 1.00000E+00 volume 3.66609E+07 ppm1 3.745 ppm2 1.735
ASSI { 25}
(( resid 24 and name HB2 ))
(( resid 24 and name HA ))
6.000 4.200 0.000 peak 25 weight 1.00000E+00 volume 8.41396E+06 ppm1 3.349 ppm2 4.388
ASSI { 179}
(( resid 85 and name HN ))
(( resid 85 and name HB ))
2.800 1.000 0.000 peak 179 weight 1.00000E+00 volume 1.19519E+08 ppm1 8.137 ppm2 1.716
ASSI { 682}
( resid 17 and name HG2#)
(( resid 17 and name HA ))
5.000 3.200 0.000 peak 682 weight 1.00000E+00 volume 7.76160E+07 ppm1 3.915 ppm2 0.936
ASSI { 219}
(( resid 38 and name HB2 ))
(( resid 38 and name HA ))
2.800 1.000 0.000 peak 219 weight 1.00000E+00 volume 4.60139E+07 ppm1 3.713 ppm2 2.084
ASSI { 232}
(( resid 43 and name HB1 ))
(( resid 43 and name HA ))
4.000 2.200 0.000 peak 232 weight 1.00000E+00 volume 5.66445E+07 ppm1 4.159 ppm2 1.963
ASSI { 362}
(( resid 63 and name HB1 ))
(( resid 63 and name HG1 ))
2.800 1.000 0.000 peak 362 weight 1.00000E+00 volume 3.01156E+08 ppm1 1.647 ppm2 1.841
ASSI { 386}
(( resid 67 and name HG1 ))
(( resid 67 and name HA ))
4.000 2.200 0.000 peak 386 weight 1.00000E+00 volume 3.36806E+07 ppm1 2.317 ppm2 4.330
ASSI { 243}
( resid 43 and name HB# )
(( resid 43 and name HA ))
2.800 1.000 0.000 peak 243 weight 1.00000E+00 volume 1.38900E+08 ppm1 1.969 ppm2 4.147
ASSI { 414}
(( resid 74 and name HA ))
(( resid 74 and name HB1 ))
2.800 0.700 0.000 peak 414 weight 1.00000E+00 volume 1.89463E+08 ppm1 4.017 ppm2 1.628
ASSI { 200}
( resid 37 and name HD# )
(( resid 34 and name HA ))
3.500 1.700 0.000 peak 200 weight 1.00000E+00 volume 2.30203E+07 ppm1 3.822 ppm2 6.835
ASSI { 645}
(( resid 106 and name HA ))
(( resid 106 and name HB1 ))
2.800 1.000 0.000 peak 645 weight 1.00000E+00 volume 2.71562E+08 ppm1 4.308 ppm2 1.970
ASSI { 49}
(( resid 96 and name HA ))
(( resid 96 and name HB ))
2.800 1.000 0.000 peak 49 weight 1.00000E+00 volume 1.57792E+08 ppm1 3.971 ppm2 2.037
ASSI { 154}
(( resid 25 and name HA ))
(( resid 25 and name HG ))
5.000 3.200 0.000 peak 154 weight 1.00000E+00 volume 2.67081E+07 ppm1 3.887 ppm2 1.285
ASSI { 410}
(( resid 74 and name HA ))
(( resid 74 and name HG ))
! 2.800 1.000 0.000 peak 410 weight 1.00000E+00 volume 1.62029E+08 ppm1 4.007 ppm2 1.553
3.500 1.000 0.000 peak 410 weight 1.00000E+00 volume 1.62029E+08 ppm1 4.007 ppm2 1.553
ASSI { 654}
(( resid 10 and name HA ))
( resid 10 and name HB# )
2.800 1.000 0.000 peak 654 weight 1.00000E+00 volume 1.93068E+08 ppm1 3.053 ppm2 4.608
ASSI { 572}
(( resid 89 and name HA ))
(( resid 89 and name HB2 ))
3.500 1.700 0.000 peak 572 weight 1.00000E+00 volume 1.23590E+08 ppm1 4.381 ppm2 2.136
ASSI { 225}
(( resid 42 and name HA ))
(( resid 42 and name HB1 ))
4.000 2.200 0.000 peak 225 weight 1.00000E+00 volume 5.90669E+07 ppm1 4.433 ppm2 1.887
ASSI { 221}
(( resid 40 and name HB1 ))
(( resid 40 and name HB2 ))
3.500 1.700 0.000 peak 221 weight 1.00000E+00 volume 2.30237E+07 ppm1 3.236 ppm2 2.675
ASSI { 509}
(( resid 82 and name HN ))
( resid 82 and name HB# )
3.500 1.700 0.000 peak 509 weight 1.00000E+00 volume 2.10307E+07 ppm1 2.247 ppm2 8.612
ASSI { 95}
(( resid 94 and name HB2 ))
(( resid 94 and name HD2 ))
4.000 2.200 0.000 peak 95 weight 1.00000E+00 volume 4.72298E+07 ppm1 3.106 ppm2 6.995
ASSI { 552}
(( resid 85 and name HB ))
(( resid 82 and name HA ))
5.000 3.200 0.000 peak 552 weight 1.00000E+00 volume 2.62293E+07 ppm1 1.704 ppm2 3.978
ASSI { 326}
( resid 82 and name HD1#)
(( resid 82 and name HA ))
3.500 1.700 0.000 peak 326 weight 1.00000E+00 volume 1.35634E+08 ppm1 3.973 ppm2 0.816
ASSI { 634}
(( resid 104 and name HN ))
( resid 104 and name HB# )
4.000 2.200 0.000 peak 634 weight 1.00000E+00 volume 1.74337E+08 ppm1 1.329 ppm2 8.207
ASSI { 576}
(( resid 90 and name HA ))
( resid 90 and name HB# )
2.800 1.000 0.000 peak 576 weight 1.00000E+00 volume 1.50217E+08 ppm1 4.399 ppm2 3.787
ASSI { 354}
(( resid 63 and name HA ))
(( resid 63 and name HG1 ))
2.800 1.000 0.000 peak 354 weight 1.00000E+00 volume 1.48712E+08 ppm1 4.238 ppm2 1.638
ASSI { 681}
(( resid 17 and name HA ))
( resid 17 and name HG1#)
4.000 2.200 0.000 peak 681 weight 1.00000E+00 volume 5.93124E+07 ppm1 3.906 ppm2 1.093
ASSI { 179}
(( resid 27 and name HD1 ))
(( resid 27 and name HA ))
4.000 2.200 0.000 peak 179 weight 1.00000E+00 volume 6.16974E+07 ppm1 4.227 ppm2 1.466
ASSI { 346}
( resid 61 and name HG2#)
(( resid 61 and name HB ))
3.500 1.700 0.000 peak 346 weight 1.00000E+00 volume 1.30259E+08 ppm1 2.234 ppm2 0.932
ASSI { 325}
(( resid 59 and name HA ))
( resid 59 and name HD# )
4.000 2.200 0.000 peak 325 weight 1.00000E+00 volume 7.72700E+07 ppm1 3.944 ppm2 1.379
ASSI { 342}
(( resid 61 and name HA ))
( resid 61 and name HG2#)
4.000 2.200 0.000 peak 342 weight 1.00000E+00 volume 1.62666E+08 ppm1 4.022 ppm2 0.932
ASSI { 506}
(( resid 82 and name HB1 ))
(( resid 82 and name HA ))
4.000 2.200 0.000 peak 506 weight 1.00000E+00 volume 4.29252E+07 ppm1 3.982 ppm2 2.252
ASSI { 102}
(( resid 60 and name HA ))
(( resid 60 and name HG ))
3.500 1.700 0.000 peak 102 weight 1.00000E+00 volume 1.09644E+08 ppm1 4.114 ppm2 1.542
ASSI { 133}
(( resid 23 and name HA ))
(( resid 23 and name HG2 ))
4.000 2.200 0.000 peak 133 weight 1.00000E+00 volume 8.16180E+07 ppm1 4.087 ppm2 2.427
ASSI { 441}
(( resid 73 and name HA ))
( resid 76 and name HB# )
5.000 3.200 0.000 peak 441 weight 1.00000E+00 volume 5.47281E+07 ppm1 1.449 ppm2 4.640
ASSI { 512}
(( resid 82 and name HG ))
( resid 82 and name HB# )
4.000 2.200 0.000 peak 512 weight 1.00000E+00 volume 4.49612E+07 ppm1 2.247 ppm2 1.522
ASSI { 510}
( resid 82 and name HB# )
(( resid 82 and name HA ))
5.000 3.200 0.000 peak 510 weight 1.00000E+00 volume 1.46928E+07 ppm1 2.240 ppm2 3.958
ASSI { 562}
(( resid 88 and name HA1 ))
(( resid 88 and name HA2 ))
4.000 2.200 0.000 peak 562 weight 1.00000E+00 volume 8.44658E+07 ppm1 4.090 ppm2 3.920
ASSI { 328}
(( resid 24 and name HN ))
(( resid 24 and name HB1 ))
2.800 1.000 0.000 peak 328 weight 1.00000E+00 volume 7.14959E+08 ppm1 8.081 ppm2 3.505
ASSI { 433}
(( resid 79 and name HB1 ))
(( resid 76 and name HA ))
4.000 2.200 0.000 peak 433 weight 1.00000E+00 volume 4.81816E+07 ppm1 4.069 ppm2 2.024
ASSI { 408}
(( resid 73 and name HA ))
(( resid 73 and name HB2 ))
2.800 1.000 0.000 peak 408 weight 1.00000E+00 volume 5.68104E+07 ppm1 2.650 ppm2 4.648
ASSI { 58}
( resid 17 and name HG2#)
( resid 17 and name HG1#)
5.000 3.200 0.000 peak 58 weight 1.00000E+00 volume 8.49568E+07 ppm1 1.082 ppm2 0.946
ASSI { 63}
( resid 21 and name HD1#)
(( resid 18 and name HA ))
5.000 3.200 0.000 peak 63 weight 1.00000E+00 volume 5.19551E+07 ppm1 3.897 ppm2 0.812
ASSI { 339}
( resid 60 and name HD1#)
(( resid 60 and name HG ))
4.000 2.200 0.000 peak 339 weight 1.00000E+00 volume 1.55835E+08 ppm1 1.535 ppm2 0.830
ASSI { 471}
( resid 79 and name HG# )
(( resid 79 and name HA ))
3.500 1.700 0.000 peak 471 weight 1.00000E+00 volume 1.94252E+07 ppm1 3.937 ppm2 2.596
ASSI { 541}
(( resid 88 and name HA1 ))
(( resid 85 and name HA ))
4.000 2.200 0.000 peak 541 weight 1.00000E+00 volume 4.03947E+07 ppm1 3.745 ppm2 3.903
ASSI { 424}
(( resid 75 and name HA ))
( resid 75 and name HB# )
2.800 1.000 0.000 peak 424 weight 1.00000E+00 volume 4.95644E+07 ppm1 3.681 ppm2 1.841
ASSI { 56}
( resid 17 and name HD1#)
(( resid 17 and name HB ))
6.000 4.200 0.000 peak 56 weight 1.00000E+00 volume 2.34216E+07 ppm1 1.649 ppm2 0.264
ASSI { 475}
(( resid 79 and name HA ))
( resid 82 and name HD2#)
6.000 4.200 0.000 peak 475 weight 1.00000E+00 volume 3.06334E+07 ppm1 3.923 ppm2 0.851
ASSI { 327}
(( resid 24 and name HN ))
(( resid 24 and name HB2 ))
2.800 1.000 0.000 peak 327 weight 1.00000E+00 volume 7.52908E+08 ppm1 8.081 ppm2 3.359
ASSI { 405}
(( resid 72 and name HA1 ))
(( resid 72 and name HA2 ))
2.500 0.700 0.000 peak 405 weight 1.00000E+00 volume 3.97991E+08 ppm1 3.969 ppm2 3.869
ASSI { 384}
( resid 67 and name HG# )
(( resid 67 and name HB2 ))
2.500 0.700 0.000 peak 384 weight 1.00000E+00 volume 4.95032E+08 ppm1 2.314 ppm2 2.121
ASSI { 78}
(( resid 83 and name HB1 ))
(( resid 83 and name HA ))
3.500 1.700 0.000 peak 78 weight 1.00000E+00 volume 9.00463E+07 ppm1 4.420 ppm2 2.914
ASSI { 348}
(( resid 62 and name HA ))
(( resid 62 and name HG2 ))
4.000 2.200 0.000 peak 348 weight 1.00000E+00 volume 7.95057E+07 ppm1 4.333 ppm2 1.413
ASSI { 266}
(( resid 58 and name HA ))
( resid 58 and name HB# )
4.000 2.200 0.000 peak 266 weight 1.00000E+00 volume 3.30477E+07 ppm1 3.389 ppm2 1.486
ASSI { 149}
(( resid 52 and name HN ))
(( resid 52 and name HA1 ))
3.500 1.700 0.000 peak 149 weight 1.00000E+00 volume 3.32507E+07 ppm1 8.046 ppm2 3.989
ASSI { 402}
( resid 70 and name HG2#)
(( resid 70 and name HA ))
4.000 2.200 0.000 peak 402 weight 1.00000E+00 volume 1.73181E+08 ppm1 4.325 ppm2 0.930
ASSI { 223}
(( resid 42 and name HA ))
(( resid 42 and name HB2 ))
2.800 1.000 0.000 peak 223 weight 1.00000E+00 volume 3.64234E+07 ppm1 4.439 ppm2 2.252
ASSI { 548}
( resid 85 and name HD1#)
(( resid 85 and name HB ))
5.000 3.200 0.000 peak 548 weight 1.00000E+00 volume 6.16940E+07 ppm1 1.707 ppm2 0.712
ASSI { 139}
(( resid 77 and name HD1 ))
(( resid 77 and name HA ))
4.000 2.200 0.000 peak 139 weight 1.00000E+00 volume 8.93657E+07 ppm1 4.072 ppm2 1.633
ASSI { 412}
(( resid 74 and name HA ))
(( resid 77 and name HB2 ))
4.000 2.200 0.000 peak 412 weight 1.00000E+00 volume 1.06575E+08 ppm1 4.035 ppm2 1.978
ASSI { 156}
( resid 25 and name HD1#)
(( resid 25 and name HA ))
5.000 3.200 0.000 peak 156 weight 1.00000E+00 volume 7.10770E+07 ppm1 3.891 ppm2 0.832
ASSI { 110}
(( resid 22 and name HB2 ))
(( resid 22 and name HA ))
3.500 1.700 0.000 peak 110 weight 1.00000E+00 volume 1.84517E+07 ppm1 3.211 ppm2 3.668
ASSI { 61}
(( resid 18 and name HA ))
(( resid 18 and name HG ))
3.500 1.700 0.000 peak 61 weight 1.00000E+00 volume 3.92858E+07 ppm1 3.908 ppm2 1.168
ASSI { 374}
( resid 67 and name HG# )
(( resid 67 and name HA ))
2.800 1.000 0.000 peak 374 weight 1.00000E+00 volume 1.32587E+08 ppm1 4.337 ppm2 2.321
ASSI { 457}
( resid 78 and name HG1#)
(( resid 78 and name HB ))
4.000 2.200 0.000 peak 457 weight 1.00000E+00 volume -6.11888E+07 ppm1 0.910 ppm2 2.046
ASSI { 14}
(( resid 36 and name HA ))
(( resid 36 and name HB1 ))
4.000 2.200 0.000 peak 14 weight 1.00000E+00 volume 3.76855E+07 ppm1 1.399 ppm2 4.005
ASSI { 162}
(( resid 77 and name HN ))
(( resid 77 and name HA ))
! 2.500 0.700 0.000 peak 162 weight 1.00000E+00 volume 1.58484E+09 ppm1 8.148 ppm2 4.073
2.800 0.700 0.000 peak 162 weight 1.00000E+00 volume 1.58484E+09 ppm1 8.148 ppm2 4.073
ASSI { 501}
(( resid 87 and name HB1 ))
(( resid 87 and name HB2 ))
2.500 0.700 0.000 peak 501 weight 1.00000E+00 volume 4.00112E+08 ppm1 4.074 ppm2 4.001
ASSI { 165}
(( resid 26 and name HB2 ))
(( resid 26 and name HA ))
3.500 1.700 0.000 peak 165 weight 1.00000E+00 volume 7.05671E+07 ppm1 4.149 ppm2 2.370
ASSI { 210}
( resid 35 and name HG1#)
(( resid 35 and name HA ))
3.500 1.700 0.000 peak 210 weight 1.00000E+00 volume 1.16164E+08 ppm1 3.895 ppm2 0.962
! ASSI { 333}
! (( resid 61 and name HB ))
! (( resid 59 and name HB1 ))
! 2.800 1.000 0.000 peak 333 weight 1.00000E+00 volume 3.71083E+08 ppm1 2.275 ppm2 1.743
ASSI { 435}
(( resid 76 and name HN ))
(( resid 76 and name HA ))
2.800 1.000 0.000 peak 435 weight 1.00000E+00 volume 6.83919E+07 ppm1 4.071 ppm2 7.995
ASSI { 571}
(( resid 89 and name HA ))
(( resid 89 and name HB1 ))
2.800 1.000 0.000 peak 571 weight 1.00000E+00 volume 6.83280E+07 ppm1 4.385 ppm2 1.844
ASSI { 191}
( resid 31 and name HB# )
(( resid 31 and name HA ))
4.000 2.200 0.000 peak 191 weight 1.00000E+00 volume 7.34450E+07 ppm1 4.459 ppm2 2.737
ASSI { 650}
(( resid 108 and name HA ))
( resid 108 and name HB# )
2.500 0.700 0.000 peak 650 weight 1.00000E+00 volume 6.59498E+08 ppm1 4.235 ppm2 3.834
ASSI { 138}
(( resid 77 and name HB1 ))
(( resid 77 and name HA ))
2.800 1.000 0.000 peak 138 weight 1.00000E+00 volume 1.12941E+08 ppm1 4.078 ppm2 1.842
ASSI { 473}
(( resid 79 and name HB2 ))
(( resid 79 and name HA ))
2.800 1.000 0.000 peak 473 weight 1.00000E+00 volume 3.68016E+07 ppm1 3.913 ppm2 2.217
ASSI { 76}
( resid 18 and name HD1#)
(( resid 18 and name HB2 ))
5.000 3.200 0.000 peak 76 weight 1.00000E+00 volume 1.46465E+07 ppm1 1.783 ppm2 0.372
ASSI { 518}
(( resid 83 and name HB1 ))
(( resid 83 and name HB2 ))
2.500 0.700 0.000 peak 518 weight 1.00000E+00 volume 5.68290E+08 ppm1 2.878 ppm2 2.664
ASSI { 47}
(( resid 61 and name HA ))
(( resid 61 and name HB ))
2.800 1.000 0.000 peak 47 weight 1.00000E+00 volume 6.46651E+07 ppm1 4.028 ppm2 2.225
ASSI { 376}
(( resid 67 and name HA ))
(( resid 67 and name HB2 ))
2.800 1.000 0.000 peak 376 weight 1.00000E+00 volume 1.77890E+08 ppm1 4.334 ppm2 2.117
ASSI { 531}
(( resid 84 and name HB1 ))
(( resid 84 and name HB2 ))
4.000 2.200 0.000 peak 531 weight 1.00000E+00 volume 7.37042E+07 ppm1 1.978 ppm2 1.800
ASSI { 46}
(( resid 14 and name HB1 ))
(( resid 14 and name HA ))
3.500 1.700 0.000 peak 46 weight 1.00000E+00 volume 4.86619E+07 ppm1 4.016 ppm2 2.769
ASSI { 350}
(( resid 62 and name HA ))
( resid 62 and name HB# )
4.000 2.200 0.000 peak 350 weight 1.00000E+00 volume 5.49260E+07 ppm1 1.814 ppm2 4.332
ASSI { 198}
( resid 34 and name HB# )
(( resid 34 and name HA ))
3.500 1.700 0.000 peak 198 weight 1.00000E+00 volume 5.28681E+07 ppm1 3.834 ppm2 1.585
ASSI { 26}
(( resid 22 and name HA ))
(( resid 25 and name HB1 ))
4.000 2.200 0.000 peak 26 weight 1.00000E+00 volume 3.51828E+07 ppm1 3.680 ppm2 1.778
ASSI { 35}
(( resid 107 and name HA ))
(( resid 107 and name HB2 ))
2.500 0.700 0.000 peak 35 weight 1.00000E+00 volume 3.62921E+08 ppm1 4.331 ppm2 1.910
ASSI { 23}
(( resid 56 and name HA ))
(( resid 59 and name HB2 ))
5.000 3.200 0.000 peak 23 weight 1.00000E+00 volume 2.88443E+07 ppm1 3.965 ppm2 1.890
ASSI { 270}
(( resid 25 and name HN ))
(( resid 25 and name HA ))
4.000 2.200 0.000 peak 270 weight 1.00000E+00 volume 1.84142E+07 ppm1 8.058 ppm2 3.891
ASSI { 96}
(( resid 94 and name HB1 ))
(( resid 94 and name HD2 ))
4.000 2.200 0.000 peak 96 weight 1.00000E+00 volume 4.29719E+07 ppm1 3.057 ppm2 6.992
ASSI { 553}
(( resid 17 and name HB ))
(( resid 17 and name HA ))
3.500 1.700 0.000 peak 553 weight 1.00000E+00 volume 2.50353E+07 ppm1 1.668 ppm2 3.921
ASSI { 680}
( resid 17 and name HD1#)
(( resid 17 and name HA ))
3.500 1.700 0.000 peak 680 weight 1.00000E+00 volume 1.01904E+08 ppm1 3.909 ppm2 0.271
ASSI { 347}
(( resid 62 and name HA ))
(( resid 62 and name HB2 ))
2.800 1.000 0.000 peak 347 weight 1.00000E+00 volume 1.39300E+08 ppm1 4.327 ppm2 1.814
ASSI { 172}
(( resid 93 and name HG2 ))
(( resid 93 and name HA ))
3.500 1.700 0.000 peak 172 weight 1.00000E+00 volume 1.21511E+08 ppm1 4.137 ppm2 2.194
ASSI { 307}
( resid 61 and name HG# )
(( resid 58 and name HA ))
6.000 4.200 0.000 peak 307 weight 1.00000E+00 volume 2.41117E+07 ppm1 3.392 ppm2 0.943
ASSI { 180}
( resid 27 and name HG# )
(( resid 27 and name HA ))
4.000 2.200 0.000 peak 180 weight 1.00000E+00 volume 1.09351E+08 ppm1 4.232 ppm2 1.609
ASSI { 245}
(( resid 47 and name HN ))
(( resid 47 and name HB1 ))
3.500 1.700 0.000 peak 245 weight 1.00000E+00 volume 2.97580E+08 ppm1 9.297 ppm2 3.188
ASSI { 316}
( resid 25 and name HD1#)
(( resid 26 and name HN ))
5.000 3.200 0.000 peak 316 weight 1.00000E+00 volume 1.35861E+08 ppm1 8.994 ppm2 0.845
ASSI { 172}
(( resid 76 and name HN ))
( resid 75 and name HB# )
2.500 0.700 0.000 peak 172 weight 1.00000E+00 volume 1.48841E+09 ppm1 7.988 ppm2 1.848
ASSI { 194}
(( resid 64 and name HN ))
( resid 63 and name HG# )
3.500 1.700 0.000 peak 194 weight 1.00000E+00 volume 3.58584E+08 ppm1 8.261 ppm2 1.651
ASSI { 397}
(( resid 13 and name HN ))
(( resid 13 and name HB2 ))
3.500 1.700 0.000 peak 397 weight 1.00000E+00 volume 1.82858E+08 ppm1 8.893 ppm2 2.920
ASSI { 122}
(( resid 22 and name HN ))
( resid 22 and name HD# )
! 3.500 1.700 0.000 peak 122 weight 1.00000E+00 volume 2.91631E+08 ppm1 8.251 ppm2 6.971
5.000 1.700 0.000 peak 122 weight 1.00000E+00 volume 2.91631E+08 ppm1 8.251 ppm2 6.971
ASSI { 33}
(( resid 84 and name HN ))
(( resid 82 and name HN ))
5.000 3.200 0.000 peak 33 weight 1.00000E+00 volume 3.69200E+06 ppm1 8.583 ppm2 7.518
ASSI { 237}
(( resid 55 and name HN ))
(( resid 54 and name HB1 ))
3.500 1.700 0.000 peak 237 weight 1.00000E+00 volume 3.57572E+08 ppm1 8.465 ppm2 1.814
ASSI { 297}
(( resid 32 and name HN ))
(( resid 31 and name HN ))
2.800 1.000 0.000 peak 297 weight 1.00000E+00 volume 1.82221E+08 ppm1 8.431 ppm2 8.652
ASSI { 202}
(( resid 62 and name HN ))
(( resid 61 and name HB ))
2.800 1.000 0.000 peak 202 weight 1.00000E+00 volume 5.88672E+08 ppm1 7.866 ppm2 2.230
ASSI { 361}
(( resid 19 and name HN ))
( resid 18 and name HD2#)
5.000 3.200 0.000 peak 361 weight 1.00000E+00 volume 1.50644E+08 ppm1 7.549 ppm2 0.302
! ASSI { 346}
! (( resid 22 and name HN ))
! (( resid 24 and name HN ))
! 2.800 1.000 0.000 peak 346 weight 1.00000E+00 volume 7.91661E+08 ppm1 8.248 ppm2 8.075
ASSI { 196}
(( resid 64 and name HN ))
(( resid 63 and name HB2 ))
3.500 1.700 0.000 peak 196 weight 1.00000E+00 volume 4.93513E+08 ppm1 8.261 ppm2 1.892
ASSI { 210}
(( resid 60 and name HN ))
(( resid 60 and name HB2 ))
2.500 0.700 0.000 peak 210 weight 1.00000E+00 volume 1.15748E+09 ppm1 7.638 ppm2 1.909
ASSI { 151}
(( resid 78 and name HA ))
(( resid 78 and name HN ))
2.800 1.000 0.000 peak 151 weight 1.00000E+00 volume 4.29861E+08 ppm1 8.569 ppm2 3.479
ASSI { 359}
(( resid 19 and name HA ))
(( resid 20 and name HN ))
3.500 1.700 0.000 peak 359 weight 1.00000E+00 volume 2.54795E+08 ppm1 7.984 ppm2 4.423
ASSI { 267}
(( resid 40 and name HN ))
(( resid 40 and name HB1 ))
3.500 1.700 0.000 peak 267 weight 1.00000E+00 volume 2.73476E+08 ppm1 7.159 ppm2 3.237
ASSI { 223}
(( resid 42 and name HN ))
(( resid 41 and name HB2 ))
3.500 1.700 0.000 peak 223 weight 1.00000E+00 volume 2.35939E+08 ppm1 7.302 ppm2 3.443
ASSI { 406}
(( resid 75 and name HN ))
( resid 74 and name HD1#)
3.500 1.700 0.000 peak 406 weight 1.00000E+00 volume 8.91159E+08 ppm1 8.631 ppm2 0.826
ASSI { 126}
(( resid 86 and name HN ))
( resid 86 and name HB# )
2.500 0.700 0.000 peak 126 weight 1.00000E+00 volume 1.73340E+09 ppm1 8.575 ppm2 1.836
ASSI { 110}
(( resid 93 and name HN ))
(( resid 93 and name HB1 ))
! 2.500 0.700 0.000 peak 110 weight 1.00000E+00 volume 1.12872E+09 ppm1 8.525 ppm2 1.968
3.500 0.700 0.000 peak 110 weight 1.00000E+00 volume 1.12872E+09 ppm1 8.525 ppm2 1.968
ASSI { 207}
(( resid 61 and name HN ))
( resid 60 and name HD1#)
3.500 1.700 0.000 peak 207 weight 1.00000E+00 volume 7.09164E+08 ppm1 8.165 ppm2 0.821
ASSI { 199}
( resid 60 and name HD2#)
(( resid 63 and name HN ))
! 3.500 1.700 0.000 peak 199 weight 1.00000E+00 volume 4.70508E+08 ppm1 7.939 ppm2 0.936
5.000 1.700 0.000 peak 199 weight 1.00000E+00 volume 4.70508E+08 ppm1 7.939 ppm2 0.936
ASSI { 283}
(( resid 36 and name HN ))
(( resid 36 and name HA ))
2.800 1.000 0.000 peak 283 weight 1.00000E+00 volume 6.01485E+08 ppm1 7.430 ppm2 4.029
ASSI { 220}
(( resid 42 and name HN ))
(( resid 42 and name HB2 ))
2.500 0.700 0.000 peak 220 weight 1.00000E+00 volume 9.28446E+08 ppm1 7.302 ppm2 2.252
ASSI { 314}
(( resid 26 and name HB1 ))
(( resid 26 and name HN ))
3.500 1.700 0.000 peak 314 weight 1.00000E+00 volume 3.96817E+08 ppm1 8.987 ppm2 2.503
ASSI { 134}
(( resid 84 and name HN ))
(( resid 83 and name HA ))
3.500 1.700 0.000 peak 134 weight 1.00000E+00 volume 4.32750E+08 ppm1 7.521 ppm2 4.408
ASSI { 372}
(( resid 18 and name HN ))
(( resid 18 and name HG ))
! 3.500 1.700 0.000 peak 372 weight 1.00000E+00 volume 3.43790E+08 ppm1 8.023 ppm2 1.161
5.000 3.200 0.000 peak 372 weight 1.00000E+00 volume 3.43790E+08 ppm1 8.023 ppm2 1.161
ASSI { 221}
(( resid 42 and name HN ))
(( resid 42 and name HG1 ))
2.800 1.000 0.000 peak 221 weight 1.00000E+00 volume 6.64874E+08 ppm1 7.302 ppm2 2.366
ASSI { 215}
(( resid 59 and name HN ))
( resid 59 and name HD# )
3.500 1.700 0.000 peak 215 weight 1.00000E+00 volume 4.59587E+08 ppm1 7.367 ppm2 1.378
ASSI { 164}
(( resid 77 and name HN ))
( resid 74 and name HD2#)
3.500 1.700 0.000 peak 164 weight 1.00000E+00 volume 9.74475E+08 ppm1 8.144 ppm2 0.924
ASSI { 75}
(( resid 87 and name HN ))
(( resid 88 and name HN ))
3.500 1.700 0.000 peak 75 weight 1.00000E+00 volume 5.53134E+07 ppm1 7.751 ppm2 7.870
ASSI { 295}
(( resid 32 and name HN ))
( resid 31 and name HB# )
3.500 1.700 0.000 peak 295 weight 1.00000E+00 volume 3.01129E+08 ppm1 8.434 ppm2 2.747
ASSI { 103}
(( resid 84 and name HN ))
(( resid 83 and name HB2 ))
4.000 2.200 0.000 peak 103 weight 1.00000E+00 volume 5.36977E+07 ppm1 7.518 ppm2 2.667
ASSI { 291}
(( resid 34 and name HN ))
(( resid 33 and name HB1 ))
3.500 1.700 0.000 peak 291 weight 1.00000E+00 volume 2.35743E+08 ppm1 7.937 ppm2 2.911
ASSI { 330}
(( resid 24 and name HN ))
(( resid 23 and name HB2 ))
3.500 1.700 0.000 peak 330 weight 1.00000E+00 volume 5.61440E+08 ppm1 8.078 ppm2 2.190
ASSI { 300}
(( resid 27 and name HN ))
(( resid 28 and name HN ))
2.800 1.000 0.000 peak 300 weight 1.00000E+00 volume 5.22932E+07 ppm1 7.745 ppm2 7.627
ASSI { 394}
(( resid 14 and name HN ))
(( resid 11 and name HA ))
! 3.500 1.700 0.000 peak 394 weight 1.00000E+00 volume 5.82397E+08 ppm1 8.474 ppm2 4.604
5.000 1.700 0.000 peak 394 weight 1.00000E+00 volume 5.82397E+08 ppm1 8.474 ppm2 4.604
ASSI { 191}
( resid 67 and name HG# )
(( resid 67 and name HN ))
3.500 1.700 0.000 peak 191 weight 1.00000E+00 volume 3.02761E+08 ppm1 8.126 ppm2 2.316
ASSI { 386}
(( resid 15 and name HN ))
(( resid 14 and name HB1 ))
3.500 1.700 0.000 peak 386 weight 1.00000E+00 volume 2.81680E+08 ppm1 8.623 ppm2 2.759
ASSI { 79}
(( resid 97 and name HN ))
(( resid 96 and name HN ))
3.500 1.700 0.000 peak 79 weight 1.00000E+00 volume 3.51748E+07 ppm1 8.238 ppm2 8.437
ASSI { 4}
(( resid 81 and name HN ))
(( resid 80 and name HN ))
3.500 1.700 0.000 peak 4 weight 1.00000E+00 volume 6.56969E+07 ppm1 7.700 ppm2 8.253
ASSI { 309}
(( resid 28 and name HN ))
( resid 27 and name HG# )
3.500 1.700 0.000 peak 309 weight 1.00000E+00 volume 2.21566E+08 ppm1 7.633 ppm2 1.596
ASSI { 189}
(( resid 68 and name HN ))
(( resid 68 and name HB2 ))
2.800 1.000 0.000 peak 189 weight 1.00000E+00 volume 6.15680E+08 ppm1 8.351 ppm2 2.575
ASSI { 369}
(( resid 18 and name HN ))
( resid 18 and name HD1#)
5.000 3.200 0.000 peak 369 weight 1.00000E+00 volume 2.88073E+08 ppm1 8.024 ppm2 0.395
ASSI { 44}
(( resid 16 and name HN ))
(( resid 17 and name HN ))
! 2.500 0.700 0.000 peak 44 weight 1.00000E+00 volume 6.93334E+07 ppm1 7.789 ppm2 7.351
2.800 0.700 0.000 peak 44 weight 1.00000E+00 volume 6.93334E+07 ppm1 7.789 ppm2 7.351
ASSI { 143}
(( resid 79 and name HN ))
(( resid 79 and name HB2 ))
! 2.800 1.000 0.000 peak 143 weight 1.00000E+00 volume 6.84269E+08 ppm1 8.627 ppm2 2.191
3.500 1.000 0.000 peak 143 weight 1.00000E+00 volume 6.84269E+08 ppm1 8.627 ppm2 2.191
ASSI { 102}
(( resid 83 and name HB2 ))
(( resid 82 and name HN ))
5.000 3.200 0.000 peak 102 weight 1.00000E+00 volume -6.59748E+06 ppm1 2.668 ppm2 8.582
ASSI { 197}
(( resid 63 and name HN ))
( resid 63 and name HG# )
2.500 0.700 0.000 peak 197 weight 1.00000E+00 volume 1.17644E+09 ppm1 7.939 ppm2 1.649
ASSI { 266}
(( resid 40 and name HN ))
(( resid 40 and name HB2 ))
3.500 1.700 0.000 peak 266 weight 1.00000E+00 volume 3.77414E+08 ppm1 7.155 ppm2 2.676
ASSI { 409}
(( resid 28 and name HA ))
(( resid 29 and name HN ))
3.500 1.700 0.000 peak 409 weight 1.00000E+00 volume 3.20969E+08 ppm1 8.390 ppm2 3.663
ASSI { 276}
(( resid 38 and name HN ))
(( resid 35 and name HA ))
3.500 1.700 0.000 peak 276 weight 1.00000E+00 volume 2.22495E+08 ppm1 7.550 ppm2 3.897
ASSI { 264}
(( resid 41 and name HN ))
(( resid 40 and name HA ))
3.500 1.700 0.000 peak 264 weight 1.00000E+00 volume 2.49313E+08 ppm1 7.412 ppm2 4.566
ASSI { 212}
(( resid 60 and name HN ))
(( resid 59 and name HB1 ))
2.800 1.000 0.000 peak 212 weight 1.00000E+00 volume 5.14359E+08 ppm1 7.640 ppm2 1.744
ASSI { 374}
(( resid 17 and name HN ))
(( resid 17 and name HA ))
2.800 1.000 0.000 peak 374 weight 1.00000E+00 volume 7.52640E+08 ppm1 7.352 ppm2 3.913
ASSI { 312}
(( resid 27 and name HN ))
(( resid 26 and name HA ))
3.500 1.700 0.000 peak 312 weight 1.00000E+00 volume 3.01147E+08 ppm1 7.746 ppm2 4.126
ASSI { 320}
(( resid 26 and name HN ))
(( resid 26 and name HA ))
3.500 1.700 0.000 peak 320 weight 1.00000E+00 volume 2.57595E+08 ppm1 8.992 ppm2 4.149
ASSI { 366}
(( resid 19 and name HN ))
(( resid 16 and name HA ))
3.500 1.700 0.000 peak 366 weight 1.00000E+00 volume 2.31970E+08 ppm1 7.550 ppm2 4.595
ASSI { 329}
(( resid 24 and name HN ))
(( resid 23 and name HB1 ))
2.800 1.000 0.000 peak 329 weight 1.00000E+00 volume 6.57139E+08 ppm1 8.080 ppm2 2.148
ASSI { 376}
(( resid 17 and name HN ))
(( resid 16 and name HA ))
3.500 1.700 0.000 peak 376 weight 1.00000E+00 volume 3.04582E+08 ppm1 7.354 ppm2 4.602
ASSI { 341}
(( resid 23 and name HN ))
(( resid 20 and name HA ))
3.500 1.700 0.000 peak 341 weight 1.00000E+00 volume 2.59024E+08 ppm1 7.849 ppm2 4.568
ASSI { 385}
(( resid 15 and name HN ))
(( resid 14 and name HA ))
! 2.800 1.000 0.000 peak 385 weight 1.00000E+00 volume 5.47191E+08 ppm1 8.623 ppm2 4.006
3.500 1.000 0.000 peak 385 weight 1.00000E+00 volume 5.47191E+08 ppm1 8.623 ppm2 4.006
ASSI { 380}
(( resid 17 and name HN ))
(( resid 16 and name HB1 ))
3.500 1.700 0.000 peak 380 weight 1.00000E+00 volume 2.68503E+08 ppm1 7.354 ppm2 2.012
ASSI { 363}
(( resid 19 and name HN ))
(( resid 18 and name HB2 ))
2.800 1.000 0.000 peak 363 weight 1.00000E+00 volume 5.71491E+08 ppm1 7.549 ppm2 1.785
ASSI { 206}
(( resid 61 and name HN ))
(( resid 60 and name HG ))
3.500 1.700 0.000 peak 206 weight 1.00000E+00 volume 4.57687E+08 ppm1 8.163 ppm2 1.539
ASSI { 389}
(( resid 14 and name HN ))
(( resid 13 and name HB2 ))
3.500 1.700 0.000 peak 389 weight 1.00000E+00 volume 3.18396E+08 ppm1 8.477 ppm2 2.916
ASSI { 308}
(( resid 28 and name HN ))
(( resid 27 and name HB1 ))
! 3.500 1.700 0.000 peak 308 weight 1.00000E+00 volume 2.11860E+08 ppm1 7.627 ppm2 1.707
5.000 1.700 0.000 peak 308 weight 1.00000E+00 volume 2.11860E+08 ppm1 7.627 ppm2 1.707
ASSI { 379}
(( resid 17 and name HN ))
(( resid 16 and name HB2 ))
3.500 1.700 0.000 peak 379 weight 1.00000E+00 volume 3.69770E+08 ppm1 7.348 ppm2 1.869
ASSI { 355}
( resid 19 and name HB# )
(( resid 20 and name HN ))
2.800 1.000 0.000 peak 355 weight 1.00000E+00 volume 4.56973E+08 ppm1 7.990 ppm2 2.674
ASSI { 405}
(( resid 79 and name HN ))
( resid 78 and name HG1#)
3.500 1.700 0.000 peak 405 weight 1.00000E+00 volume 8.74183E+08 ppm1 8.626 ppm2 0.922
ASSI { 248}
( resid 44 and name HB# )
(( resid 45 and name HN ))
2.800 1.000 0.000 peak 248 weight 1.00000E+00 volume 6.03647E+08 ppm1 8.155 ppm2 3.867
ASSI { 382}
(( resid 17 and name HN ))
(( resid 19 and name HN ))
4.000 2.200 0.000 peak 382 weight 1.00000E+00 volume 4.66015E+08 ppm1 7.350 ppm2 7.556
ASSI { 159}
(( resid 77 and name HN ))
( resid 77 and name HD# )
2.500 0.700 0.000 peak 159 weight 1.00000E+00 volume 1.61567E+09 ppm1 8.148 ppm2 1.650
ASSI { 247}
(( resid 45 and name HN ))
( resid 45 and name HB# )
3.500 1.700 0.000 peak 247 weight 1.00000E+00 volume 4.30559E+08 ppm1 8.155 ppm2 3.656
ASSI { 299}
( resid 31 and name HB# )
(( resid 31 and name HN ))
2.500 0.700 0.000 peak 299 weight 1.00000E+00 volume 1.12502E+09 ppm1 8.647 ppm2 2.741
ASSI { 315}
( resid 25 and name HD2#)
(( resid 26 and name HN ))
5.000 3.200 0.000 peak 315 weight 1.00000E+00 volume 1.40560E+08 ppm1 8.994 ppm2 0.777
ASSI { 124}
(( resid 83 and name HN ))
( resid 22 and name HD# )
! 3.500 1.700 0.000 peak 124 weight 1.00000E+00 volume 1.94365E+08 ppm1 8.582 ppm2 6.974
5.000 1.700 0.000 peak 124 weight 1.00000E+00 volume 1.94365E+08 ppm1 8.582 ppm2 6.974
ASSI { 273}
(( resid 38 and name HN ))
(( resid 38 and name HG1 ))
3.500 1.700 0.000 peak 273 weight 1.00000E+00 volume 2.68125E+08 ppm1 7.547 ppm2 2.368
ASSI { 127}
(( resid 86 and name HN ))
(( resid 86 and name HG1 ))
2.500 0.700 0.000 peak 127 weight 1.00000E+00 volume 1.41149E+09 ppm1 8.571 ppm2 1.658
ASSI { 3}
(( resid 81 and name HN ))
(( resid 82 and name HN ))
2.800 1.000 0.000 peak 3 weight 1.00000E+00 volume 9.43179E+07 ppm1 7.701 ppm2 8.595
ASSI { 324}
(( resid 25 and name HN ))
(( resid 24 and name HB1 ))
3.500 1.700 0.000 peak 324 weight 1.00000E+00 volume 2.62252E+08 ppm1 8.060 ppm2 3.495
ASSI { 279}
(( resid 37 and name HN ))
(( resid 36 and name HA ))
3.500 1.700 0.000 peak 279 weight 1.00000E+00 volume 1.93870E+08 ppm1 7.316 ppm2 4.019
ASSI { 101}
(( resid 83 and name HB1 ))
(( resid 82 and name HN ))
5.000 3.200 0.000 peak 101 weight 1.00000E+00 volume -1.88321E+06 ppm1 2.879 ppm2 8.581
ASSI { 411}
(( resid 8 and name HN ))
( resid 8 and name HG# )
3.500 1.700 0.000 peak 411 weight 1.00000E+00 volume 4.09339E+08 ppm1 8.140 ppm2 2.234
ASSI { 211}
(( resid 60 and name HN ))
(( resid 60 and name HB1 ))
! 2.800 1.000 0.000 peak 211 weight 1.00000E+00 volume 8.76585E+08 ppm1 7.638 ppm2 1.826
3.500 1.000 0.000 peak 211 weight 1.00000E+00 volume 8.76585E+08 ppm1 7.638 ppm2 1.826
ASSI { 244}
(( resid 47 and name HN ))
(( resid 47 and name HB2 ))
3.500 1.700 0.000 peak 244 weight 1.00000E+00 volume 3.16015E+08 ppm1 9.295 ppm2 3.377
ASSI { 335}
(( resid 23 and name HN ))
( resid 23 and name HB# )
2.500 0.700 0.000 peak 335 weight 1.00000E+00 volume 1.11166E+09 ppm1 7.846 ppm2 2.169
ASSI { 109}
(( resid 93 and name HN ))
(( resid 93 and name HB2 ))
2.500 0.700 0.000 peak 109 weight 1.00000E+00 volume 1.62260E+09 ppm1 8.526 ppm2 1.873
ASSI { 226}
(( resid 42 and name HN ))
(( resid 41 and name HA ))
3.500 1.700 0.000 peak 226 weight 1.00000E+00 volume 3.09720E+08 ppm1 7.302 ppm2 4.835
ASSI { 336}
(( resid 23 and name HN ))
( resid 23 and name HG# )
2.800 1.000 0.000 peak 336 weight 1.00000E+00 volume 4.87615E+08 ppm1 7.845 ppm2 2.416
ASSI { 310}
(( resid 15 and name HN ))
(( resid 14 and name HN ))
3.500 1.700 0.000 peak 310 weight 1.00000E+00 volume 1.07295E+07 ppm1 8.620 ppm2 8.475
ASSI { 53}
(( resid 59 and name HN ))
(( resid 60 and name HN ))
3.500 1.700 0.000 peak 53 weight 1.00000E+00 volume 5.93176E+07 ppm1 7.637 ppm2 7.364
ASSI { 408}
( resid 21 and name HD2#)
(( resid 24 and name HN ))
5.000 3.200 0.000 peak 408 weight 1.00000E+00 volume 1.84834E+08 ppm1 8.090 ppm2 0.502
ASSI { 298}
(( resid 32 and name HN ))
(( resid 31 and name HA ))
3.500 1.700 0.000 peak 298 weight 1.00000E+00 volume 2.23459E+08 ppm1 8.432 ppm2 4.453
ASSI { 404}
(( resid 79 and name HN ))
( resid 78 and name HG2#)
3.500 1.700 0.000 peak 404 weight 1.00000E+00 volume 8.82293E+08 ppm1 8.621 ppm2 0.752
ASSI { 331}
(( resid 24 and name HN ))
(( resid 24 and name HA ))
2.800 1.000 0.000 peak 331 weight 1.00000E+00 volume 5.47185E+08 ppm1 8.081 ppm2 4.371
ASSI { 255}
(( resid 43 and name HN ))
( resid 43 and name HB# )
2.800 1.000 0.000 peak 255 weight 1.00000E+00 volume 6.23337E+08 ppm1 6.796 ppm2 1.972
ASSI { 132}
(( resid 85 and name HN ))
(( resid 84 and name HA ))
! 2.800 1.000 0.000 peak 132 weight 1.00000E+00 volume 1.17864E+09 ppm1 8.143 ppm2 4.039
3.500 1.000 0.000 peak 132 weight 1.00000E+00 volume 1.17864E+09 ppm1 8.143 ppm2 4.039
ASSI { 180}
(( resid 72 and name HN ))
(( resid 72 and name HA2 ))
3.500 1.700 0.000 peak 180 weight 1.00000E+00 volume 2.24506E+08 ppm1 8.760 ppm2 3.868
ASSI { 147}
(( resid 28 and name HN ))
(( resid 28 and name HA ))
2.800 1.000 0.000 peak 147 weight 1.00000E+00 volume 7.48944E+08 ppm1 7.623 ppm2 3.650
ASSI { 48}
(( resid 19 and name HN ))
(( resid 18 and name HN ))
2.800 1.000 0.000 peak 48 weight 1.00000E+00 volume 5.69417E+07 ppm1 8.024 ppm2 7.550
ASSI { 192}
(( resid 67 and name HN ))
(( resid 67 and name HB2 ))
3.500 1.700 0.000 peak 192 weight 1.00000E+00 volume 3.47341E+08 ppm1 8.126 ppm2 2.129
ASSI { 403}
(( resid 10 and name HN ))
(( resid 9 and name HA ))
3.500 1.700 0.000 peak 403 weight 1.00000E+00 volume 4.09523E+08 ppm1 8.348 ppm2 4.333
ASSI { 258}
(( resid 43 and name HN ))
(( resid 43 and name HG1 ))
2.800 1.000 0.000 peak 258 weight 1.00000E+00 volume 7.26851E+08 ppm1 6.796 ppm2 2.282
ASSI { 365}
(( resid 19 and name HN ))
(( resid 18 and name HA ))
3.500 1.700 0.000 peak 365 weight 1.00000E+00 volume 4.01060E+08 ppm1 7.550 ppm2 3.904
ASSI { 200}
(( resid 62 and name HN ))
( resid 62 and name HG# )
2.800 1.000 0.000 peak 200 weight 1.00000E+00 volume 7.24744E+08 ppm1 7.868 ppm2 1.428
ASSI { 252}
(( resid 43 and name HN ))
(( resid 43 and name HA ))
3.500 1.700 0.000 peak 252 weight 1.00000E+00 volume 4.10767E+08 ppm1 6.792 ppm2 4.157
ASSI { 296}
(( resid 32 and name HN ))
(( resid 33 and name HN ))
3.500 1.700 0.000 peak 296 weight 1.00000E+00 volume 2.37581E+08 ppm1 8.433 ppm2 7.956
ASSI { 271}
(( resid 38 and name HN ))
( resid 38 and name HB# )
2.800 1.000 0.000 peak 271 weight 1.00000E+00 volume 7.07173E+08 ppm1 7.545 ppm2 2.088
ASSI { 171}
(( resid 76 and name HN ))
(( resid 73 and name HA ))
3.500 1.700 0.000 peak 171 weight 1.00000E+00 volume 3.52890E+08 ppm1 7.992 ppm2 4.661
ASSI { 362}
(( resid 19 and name HN ))
(( resid 18 and name HG ))
3.500 1.700 0.000 peak 362 weight 1.00000E+00 volume 2.60405E+08 ppm1 7.549 ppm2 1.157
ASSI { 387}
(( resid 15 and name HN ))
(( resid 14 and name HB2 ))
3.500 1.700 0.000 peak 387 weight 1.00000E+00 volume 1.29410E+08 ppm1 8.625 ppm2 3.173
ASSI { 208}
(( resid 61 and name HN ))
(( resid 60 and name HB2 ))
! 2.800 1.000 0.000 peak 208 weight 1.00000E+00 volume 5.97666E+08 ppm1 8.167 ppm2 1.917
3.500 1.000 0.000 peak 208 weight 1.00000E+00 volume 5.97666E+08 ppm1 8.167 ppm2 1.917
ASSI { 112}
(( resid 93 and name HN ))
(( resid 93 and name HG1 ))
2.800 1.000 0.000 peak 112 weight 1.00000E+00 volume 1.04223E+09 ppm1 8.521 ppm2 2.254
ASSI { 175}
(( resid 74 and name HN ))
(( resid 74 and name HB2 ))
2.800 1.000 0.000 peak 175 weight 1.00000E+00 volume 8.60358E+08 ppm1 7.641 ppm2 1.722
ASSI { 130}
(( resid 85 and name HN ))
(( resid 85 and name HA ))
2.800 1.000 0.000 peak 130 weight 1.00000E+00 volume 5.16053E+08 ppm1 8.143 ppm2 3.746
ASSI { 158}
(( resid 77 and name HN ))
( resid 76 and name HB# )
2.800 1.000 0.000 peak 158 weight 1.00000E+00 volume 1.54420E+09 ppm1 8.151 ppm2 1.446
ASSI { 149}
(( resid 28 and name HN ))
( resid 28 and name HB# )
2.800 1.000 0.000 peak 149 weight 1.00000E+00 volume 7.82671E+08 ppm1 7.629 ppm2 2.004
ASSI { 344}
(( resid 22 and name HN ))
(( resid 19 and name HA ))
3.500 1.700 0.000 peak 344 weight 1.00000E+00 volume 4.99710E+08 ppm1 8.251 ppm2 4.428
ASSI { 125}
(( resid 91 and name HN ))
(( resid 90 and name HN ))
2.500 0.700 0.000 peak 125 weight 1.00000E+00 volume 2.07025E+09 ppm1 8.298 ppm2 8.218
ASSI { 319}
(( resid 26 and name HN ))
(( resid 23 and name HA ))
3.500 1.700 0.000 peak 319 weight 1.00000E+00 volume 2.81153E+08 ppm1 8.994 ppm2 4.078
ASSI { 377}
(( resid 17 and name HN ))
(( resid 17 and name HB ))
2.500 0.700 0.000 peak 377 weight 1.00000E+00 volume 1.23189E+09 ppm1 7.348 ppm2 1.662
ASSI { 262}
(( resid 41 and name HN ))
(( resid 41 and name HB1 ))
2.800 1.000 0.000 peak 262 weight 1.00000E+00 volume 6.25842E+08 ppm1 7.414 ppm2 3.236
ASSI { 7}
(( resid 80 and name HN ))
(( resid 82 and name HN ))
5.000 3.200 0.000 peak 7 weight 1.00000E+00 volume 3.60836E+06 ppm1 8.257 ppm2 8.594
ASSI { 195}
(( resid 64 and name HN ))
(( resid 63 and name HB1 ))
3.500 1.700 0.000 peak 195 weight 1.00000E+00 volume 4.67698E+08 ppm1 8.261 ppm2 1.846
ASSI { 201}
(( resid 62 and name HN ))
( resid 62 and name HB# )
2.500 0.700 0.000 peak 201 weight 1.00000E+00 volume 1.59051E+09 ppm1 7.868 ppm2 1.817
ASSI { 281}
(( resid 37 and name HN ))
( resid 37 and name HD# )
5.000 3.200 0.000 peak 281 weight 1.00000E+00 volume 2.22908E+08 ppm1 7.316 ppm2 6.834
ASSI { 302}
(( resid 31 and name HN ))
(( resid 30 and name HB1 ))
3.500 1.700 0.000 peak 302 weight 1.00000E+00 volume 3.90482E+08 ppm1 8.647 ppm2 2.055
ASSI { 286}
(( resid 36 and name HN ))
( resid 36 and name HB# )
2.800 1.000 0.000 peak 286 weight 1.00000E+00 volume 9.29111E+08 ppm1 7.428 ppm2 1.380
ASSI { 368}
(( resid 18 and name HN ))
( resid 18 and name HD2#)
5.000 3.200 0.000 peak 368 weight 1.00000E+00 volume 3.30348E+08 ppm1 8.021 ppm2 0.309
ASSI { 141}
(( resid 79 and name HN ))
(( resid 79 and name HB1 ))
2.500 0.700 0.000 peak 141 weight 1.00000E+00 volume 2.13750E+09 ppm1 8.621 ppm2 2.020
ASSI { 253}
(( resid 43 and name HN ))
(( resid 42 and name HA ))
3.500 1.700 0.000 peak 253 weight 1.00000E+00 volume 3.09173E+08 ppm1 6.798 ppm2 4.439
ASSI { 198}
(( resid 63 and name HN ))
(( resid 63 and name HB1 ))
2.500 0.700 0.000 peak 198 weight 1.00000E+00 volume 1.73912E+09 ppm1 7.941 ppm2 1.853
ASSI { 123}
(( resid 83 and name HN ))
( resid 22 and name HE# )
5.000 3.200 0.000 peak 123 weight 1.00000E+00 volume 1.73731E+08 ppm1 8.575 ppm2 6.773
ASSI { 37}
(( resid 57 and name HN ))
(( resid 56 and name HN ))
3.500 1.700 0.000 peak 37 weight 1.00000E+00 volume 5.29160E+07 ppm1 8.423 ppm2 8.117
ASSI { 144}
(( resid 79 and name HN ))
(( resid 79 and name HA ))
2.800 1.000 0.000 peak 144 weight 1.00000E+00 volume 8.42713E+08 ppm1 8.623 ppm2 3.913
ASSI { 233}
(( resid 56 and name HN ))
(( resid 55 and name HB1 ))
2.800 1.000 0.000 peak 233 weight 1.00000E+00 volume 8.25728E+08 ppm1 8.420 ppm2 2.006
ASSI { 338}
(( resid 23 and name HN ))
(( resid 22 and name HB2 ))
2.800 1.000 0.000 peak 338 weight 1.00000E+00 volume 5.24285E+08 ppm1 7.846 ppm2 3.224
ASSI { 318}
(( resid 25 and name HA ))
(( resid 26 and name HN ))
3.500 1.700 0.000 peak 318 weight 1.00000E+00 volume 2.06053E+08 ppm1 8.989 ppm2 3.895
ASSI { 157}
(( resid 78 and name HN ))
(( resid 77 and name HB1 ))
3.500 1.700 0.000 peak 157 weight 1.00000E+00 volume 6.17666E+08 ppm1 8.568 ppm2 1.841
ASSI { 370}
(( resid 18 and name HN ))
( resid 17 and name HG2#)
3.500 1.700 0.000 peak 370 weight 1.00000E+00 volume 9.98239E+08 ppm1 8.024 ppm2 0.938
ASSI { 174}
(( resid 74 and name HN ))
(( resid 74 and name HB1 ))
2.800 1.000 0.000 peak 174 weight 1.00000E+00 volume 1.02126E+09 ppm1 7.641 ppm2 1.612
ASSI { 340}
(( resid 23 and name HN ))
(( resid 22 and name HA ))
3.500 1.700 0.000 peak 340 weight 1.00000E+00 volume 2.55587E+08 ppm1 7.849 ppm2 3.678
ASSI { 333}
(( resid 24 and name HN ))
( resid 24 and name HD# )
! 3.500 1.700 0.000 peak 333 weight 1.00000E+00 volume 3.16243E+08 ppm1 8.086 ppm2 7.147
5.000 3.200 0.000 peak 333 weight 1.00000E+00 volume 3.16243E+08 ppm1 8.086 ppm2 7.147
ASSI { 8}
(( resid 61 and name HN ))
(( resid 62 and name HN ))
2.800 1.000 0.000 peak 8 weight 1.00000E+00 volume 9.66164E+07 ppm1 7.866 ppm2 8.164
ASSI { 107}
(( resid 78 and name HN ))
(( resid 77 and name HN ))
3.500 1.700 0.000 peak 107 weight 1.00000E+00 volume 5.75102E+07 ppm1 8.565 ppm2 8.145
ASSI { 193}
(( resid 67 and name HN ))
(( resid 67 and name HB1 ))
2.800 1.000 0.000 peak 193 weight 1.00000E+00 volume 8.54083E+08 ppm1 8.126 ppm2 1.973
ASSI { 59}
(( resid 41 and name HN ))
(( resid 40 and name HN ))
2.800 1.000 0.000 peak 59 weight 1.00000E+00 volume 4.81537E+07 ppm1 7.411 ppm2 7.154
ASSI { 293}
(( resid 34 and name HN ))
(( resid 31 and name HA ))
3.500 1.700 0.000 peak 293 weight 1.00000E+00 volume 2.33931E+08 ppm1 7.935 ppm2 4.465
ASSI { 156}
(( resid 78 and name HN ))
(( resid 78 and name HB ))
2.500 0.700 0.000 peak 156 weight 1.00000E+00 volume 1.37259E+09 ppm1 8.568 ppm2 2.042
ASSI { 350}
(( resid 21 and name HN ))
(( resid 20 and name HB2 ))
3.500 1.700 0.000 peak 350 weight 1.00000E+00 volume 2.83565E+08 ppm1 9.067 ppm2 3.185
ASSI { 74}
(( resid 87 and name HN ))
(( resid 86 and name HN ))
4.000 2.200 0.000 peak 74 weight 1.00000E+00 volume 4.23792E+07 ppm1 7.752 ppm2 8.570
ASSI { 289}
(( resid 37 and name HN ))
(( resid 36 and name HN ))
2.800 1.000 0.000 peak 289 weight 1.00000E+00 volume 6.07858E+08 ppm1 7.428 ppm2 7.315
ASSI { 323}
(( resid 25 and name HN ))
(( resid 24 and name HB2 ))
3.500 1.700 0.000 peak 323 weight 1.00000E+00 volume 2.41769E+08 ppm1 8.060 ppm2 3.344
ASSI { 259}
(( resid 42 and name HN ))
(( resid 41 and name HN ))
2.500 0.700 0.000 peak 259 weight 1.00000E+00 volume 1.33234E+09 ppm1 7.304 ppm2 7.405
ASSI { 261}
(( resid 41 and name HN ))
(( resid 41 and name HA ))
3.500 1.700 0.000 peak 261 weight 1.00000E+00 volume 4.55680E+08 ppm1 7.410 ppm2 4.830
ASSI { 150}
(( resid 58 and name HN ))
(( resid 57 and name HB ))
4.000 2.200 0.000 peak 150 weight 1.00000E+00 volume 2.93741E+07 ppm1 7.959 ppm2 2.133
ASSI { 259}
(( resid 56 and name HA ))
(( resid 56 and name HN ))
3.500 1.700 0.000 peak 259 weight 1.00000E+00 volume 4.84685E+07 ppm1 8.423 ppm2 3.966
ASSI { 207}
(( resid 89 and name HN ))
(( resid 89 and name HG1 ))
4.000 2.200 0.000 peak 207 weight 1.00000E+00 volume 4.51040E+07 ppm1 7.853 ppm2 2.279
ASSI { 234}
(( resid 68 and name HN ))
(( resid 68 and name HA ))
3.500 1.700 0.000 peak 234 weight 1.00000E+00 volume 6.20567E+07 ppm1 8.351 ppm2 4.592
ASSI { 261}
(( resid 57 and name HN ))
( resid 56 and name HB# )
4.000 2.200 0.000 peak 261 weight 1.00000E+00 volume 4.70944E+07 ppm1 8.114 ppm2 1.304
ASSI { 262}
(( resid 57 and name HN ))
( resid 57 and name HG2#)
4.000 2.200 0.000 peak 262 weight 1.00000E+00 volume 6.52421E+07 ppm1 8.114 ppm2 1.053
ASSI { 238}
(( resid 66 and name HA1 ))
(( resid 67 and name HN ))
4.000 2.200 0.000 peak 238 weight 1.00000E+00 volume 2.68824E+07 ppm1 8.127 ppm2 3.921
ASSI { 156}
(( resid 27 and name HN ))
(( resid 27 and name HB1 ))
2.800 1.000 0.000 peak 156 weight 1.00000E+00 volume 6.75552E+07 ppm1 7.741 ppm2 1.710
ASSI { 193}
(( resid 21 and name HN ))
(( resid 21 and name HA ))
3.500 1.700 0.000 peak 193 weight 1.00000E+00 volume 2.75656E+07 ppm1 9.058 ppm2 4.112
ASSI { 208}
(( resid 89 and name HN ))
(( resid 89 and name HG2 ))
4.000 2.200 0.000 peak 208 weight 1.00000E+00 volume 5.03720E+07 ppm1 7.851 ppm2 2.358
ASSI { 12}
(( resid 75 and name HN ))
(( resid 76 and name HN ))
2.800 1.000 0.000 peak 12 weight 1.00000E+00 volume 8.26078E+07 ppm1 7.989 ppm2 8.631
ASSI { 189}
(( resid 97 and name HN ))
( resid 97 and name HB# )
4.000 2.200 0.000 peak 189 weight 1.00000E+00 volume 1.04822E+08 ppm1 8.433 ppm2 1.332
ASSI { 165}
(( resid 55 and name HG2 ))
(( resid 55 and name HN ))
5.000 2.200 0.000 peak 165 weight 1.00000E+00 volume 3.72523E+07 ppm1 8.463 ppm2 2.370
ASSI { 307}
(( resid 16 and name HN ))
(( resid 15 and name HB1 ))
5.000 3.200 0.000 peak 307 weight 1.00000E+00 volume 9.70663E+06 ppm1 7.785 ppm2 4.005
ASSI { 308}
(( resid 16 and name HN ))
(( resid 15 and name HA ))
5.000 3.200 0.000 peak 308 weight 1.00000E+00 volume 1.10231E+07 ppm1 7.789 ppm2 4.225
ASSI { 291}
(( resid 67 and name HE21))
( resid 67 and name HG# )
3.500 1.000 0.000 peak 291 weight 1.00000E+00 volume 8.67579E+07 ppm1 7.605 ppm2 2.315
ASSI { 235}
(( resid 68 and name HN ))
(( resid 67 and name HA ))
! 2.800 1.000 0.000 peak 235 weight 1.00000E+00 volume 9.27526E+07 ppm1 8.351 ppm2 4.335
3.500 1.700 0.000 peak 235 weight 1.00000E+00 volume 9.27526E+07 ppm1 8.351 ppm2 4.335
ASSI { 32}
(( resid 21 and name HN ))
(( resid 22 and name HN ))
4.000 2.200 0.000 peak 32 weight 1.00000E+00 volume 3.17582E+07 ppm1 9.064 ppm2 8.251
ASSI { 173}
(( resid 81 and name HN ))
(( resid 81 and name HA ))
4.000 2.200 0.000 peak 173 weight 1.00000E+00 volume 6.16505E+07 ppm1 7.699 ppm2 4.248
ASSI { 206}
(( resid 89 and name HN ))
(( resid 89 and name HB2 ))
3.500 1.700 0.000 peak 206 weight 1.00000E+00 volume 5.30799E+07 ppm1 7.853 ppm2 2.148
ASSI { 278}
(( resid 17 and name HN ))
( resid 17 and name HG2#)
4.000 2.200 0.000 peak 278 weight 1.00000E+00 volume 1.04210E+08 ppm1 7.351 ppm2 0.938
ASSI { 117}
(( resid 61 and name HN ))
(( resid 61 and name HB ))
2.800 1.000 0.000 peak 117 weight 1.00000E+00 volume 7.64724E+07 ppm1 8.165 ppm2 2.230
ASSI { 171}
(( resid 81 and name HN ))
(( resid 80 and name HA1 ))
4.000 2.200 0.000 peak 171 weight 1.00000E+00 volume 5.33298E+07 ppm1 7.698 ppm2 3.900
ASSI { 175}
(( resid 81 and name HN ))
( resid 81 and name HB# )
2.800 1.000 0.000 peak 175 weight 1.00000E+00 volume 1.30380E+08 ppm1 7.700 ppm2 2.011
ASSI { 132}
(( resid 35 and name HN ))
( resid 35 and name HG2#)
3.500 1.700 0.000 peak 132 weight 1.00000E+00 volume 5.19496E+07 ppm1 7.385 ppm2 0.923
ASSI { 288}
(( resid 55 and name HE22))
(( resid 55 and name HG1 ))
4.000 2.200 0.000 peak 288 weight 1.00000E+00 volume 1.68145E+07 ppm1 7.664 ppm2 2.440
ASSI { 213}
(( resid 87 and name HN ))
(( resid 87 and name HB1 ))
4.000 2.200 0.000 peak 213 weight 1.00000E+00 volume 4.48130E+07 ppm1 7.752 ppm2 4.068
ASSI { 159}
(( resid 27 and name HN ))
(( resid 27 and name HG1 ))
4.000 2.200 0.000 peak 159 weight 1.00000E+00 volume 5.01774E+07 ppm1 7.746 ppm2 1.602
ASSI { 24}
(( resid 35 and name HN ))
(( resid 34 and name HN ))
4.000 2.200 0.000 peak 24 weight 1.00000E+00 volume 4.02707E+07 ppm1 7.937 ppm2 7.392
ASSI { 295}
(( resid 89 and name HG1 ))
(( resid 89 and name HE22))
4.000 2.200 0.000 peak 295 weight 1.00000E+00 volume 2.36288E+07 ppm1 6.834 ppm2 2.298
ASSI { 122}
( resid 96 and name HG# )
(( resid 96 and name HN ))
4.000 2.200 0.000 peak 122 weight 1.00000E+00 volume 1.94200E+08 ppm1 8.241 ppm2 0.917
ASSI { 139}
( resid 15 and name HB# )
(( resid 15 and name HN ))
4.000 2.200 0.000 peak 139 weight 1.00000E+00 volume 4.85754E+07 ppm1 8.625 ppm2 3.980
ASSI { 292}
(( resid 67 and name HE22))
( resid 67 and name HG# )
4.000 2.200 0.000 peak 292 weight 1.00000E+00 volume 3.27163E+07 ppm1 6.857 ppm2 2.318
ASSI { 284}
(( resid 78 and name HN ))
(( resid 75 and name HA ))
4.000 2.200 0.000 peak 284 weight 1.00000E+00 volume 1.98318E+07 ppm1 8.569 ppm2 3.679
ASSI { 211}
(( resid 89 and name HN ))
(( resid 88 and name HA2 ))
4.000 2.200 0.000 peak 211 weight 1.00000E+00 volume 3.20181E+07 ppm1 7.851 ppm2 4.085
ASSI { 137}
(( resid 32 and name HN ))
(( resid 32 and name HB1 ))
3.500 1.700 0.000 peak 137 weight 1.00000E+00 volume 2.70369E+07 ppm1 8.433 ppm2 3.911
ASSI { 89}
(( resid 64 and name HN ))
(( resid 63 and name HN ))
4.000 2.200 0.000 peak 89 weight 1.00000E+00 volume 4.87221E+07 ppm1 7.939 ppm2 8.252
ASSI { 256}
(( resid 60 and name HN ))
(( resid 59 and name HA ))
3.500 1.700 0.000 peak 256 weight 1.00000E+00 volume 2.10638E+07 ppm1 7.642 ppm2 3.957
ASSI { 201}
(( resid 97 and name HN ))
(( resid 96 and name HA ))
2.800 1.000 0.000 peak 201 weight 1.00000E+00 volume 8.77997E+07 ppm1 8.436 ppm2 3.972
ASSI { 229}
(( resid 70 and name HN ))
(( resid 70 and name HB ))
2.800 1.000 0.000 peak 229 weight 1.00000E+00 volume 1.62668E+08 ppm1 8.247 ppm2 2.075
ASSI { 184}
(( resid 25 and name HN ))
( resid 25 and name HD1#)
5.000 3.200 0.000 peak 184 weight 1.00000E+00 volume 2.70518E+07 ppm1 8.058 ppm2 0.841
ASSI { 142}
(( resid 101 and name HN ))
(( resid 101 and name HA ))
4.000 2.200 0.000 peak 142 weight 1.00000E+00 volume 1.90889E+07 ppm1 8.444 ppm2 4.400
ASSI { 258}
(( resid 57 and name HN ))
(( resid 56 and name HA ))
5.000 3.200 0.000 peak 258 weight 1.00000E+00 volume 1.50670E+07 ppm1 8.108 ppm2 3.969
ASSI { 205}
(( resid 89 and name HN ))
(( resid 89 and name HB1 ))
2.800 1.000 0.000 peak 205 weight 1.00000E+00 volume 8.77367E+07 ppm1 7.849 ppm2 1.836
ASSI { 166}
(( resid 55 and name HG1 ))
(( resid 55 and name HN ))
5.000 2.200 0.000 peak 166 weight 1.00000E+00 volume 2.89836E+07 ppm1 8.463 ppm2 2.426
ASSI { 232}
(( resid 70 and name HN ))
(( resid 69 and name HA ))
2.500 0.700 0.000 peak 232 weight 1.00000E+00 volume 2.91458E+08 ppm1 8.245 ppm2 4.581
ASSI { 111}
(( resid 91 and name HN ))
(( resid 91 and name HB ))
2.800 1.000 0.000 peak 111 weight 1.00000E+00 volume 1.03866E+08 ppm1 8.301 ppm2 2.064
ASSI { 248}
(( resid 63 and name HA ))
(( resid 63 and name HN ))
2.800 1.000 0.000 peak 248 weight 1.00000E+00 volume 1.21124E+08 ppm1 7.940 ppm2 4.239
ASSI { 41}
(( resid 57 and name HN ))
(( resid 58 and name HN ))
4.000 2.200 0.000 peak 41 weight 1.00000E+00 volume 4.22245E+07 ppm1 8.114 ppm2 7.967
ASSI { 293}
(( resid 89 and name HG1 ))
(( resid 89 and name HE21))
4.000 2.200 0.000 peak 293 weight 1.00000E+00 volume 4.58743E+07 ppm1 7.522 ppm2 2.279
ASSI { 185}
(( resid 84 and name HN ))
( resid 84 and name HD1#)
5.000 3.200 0.000 peak 185 weight 1.00000E+00 volume 3.87337E+07 ppm1 7.521 ppm2 0.857
ASSI { 302}
(( resid 16 and name HN ))
(( resid 16 and name HA ))
5.000 3.200 0.000 peak 302 weight 1.00000E+00 volume 1.05957E+07 ppm1 7.788 ppm2 4.599
ASSI { 237}
(( resid 67 and name HA ))
(( resid 67 and name HN ))
3.500 1.700 0.000 peak 237 weight 1.00000E+00 volume 3.19828E+07 ppm1 8.129 ppm2 4.338
ASSI { 80}
(( resid 97 and name HN ))
(( resid 98 and name HN ))
4.000 2.200 0.000 peak 80 weight 1.00000E+00 volume 3.69685E+07 ppm1 7.966 ppm2 8.439
ASSI { 167}
(( resid 55 and name HN ))
(( resid 54 and name HA ))
5.000 3.200 0.000 peak 167 weight 1.00000E+00 volume 1.27093E+07 ppm1 8.462 ppm2 3.665
ASSI { 145}
(( resid 90 and name HN ))
( resid 90 and name HB# )
2.800 1.000 0.000 peak 145 weight 1.00000E+00 volume 8.00141E+07 ppm1 8.251 ppm2 3.790
ASSI { 200}
(( resid 97 and name HN ))
(( resid 97 and name HA ))
4.000 2.200 0.000 peak 200 weight 1.00000E+00 volume 6.21748E+07 ppm1 8.438 ppm2 4.255
ASSI { 246}
(( resid 64 and name HN ))
(( resid 64 and name HA ))
4.000 2.200 0.000 peak 246 weight 1.00000E+00 volume 6.17562E+07 ppm1 8.261 ppm2 4.309
ASSI { 277}
(( resid 84 and name HN ))
(( resid 84 and name HB2 ))
! 2.800 1.000 0.000 peak 277 weight 1.00000E+00 volume 1.05408E+08 ppm1 7.517 ppm2 1.978
3.500 1.000 0.000 peak 277 weight 1.00000E+00 volume 1.05408E+08 ppm1 7.517 ppm2 1.978
ASSI { 102}
(( resid 84 and name HN ))
(( resid 83 and name HB1 ))
3.500 1.700 0.000 peak 102 weight 1.00000E+00 volume 5.48128E+07 ppm1 7.518 ppm2 2.877
ASSI { 112}
(( resid 91 and name HN ))
( resid 91 and name HG# )
3.500 1.700 0.000 peak 112 weight 1.00000E+00 volume 1.60338E+08 ppm1 8.300 ppm2 0.956
ASSI { 242}
(( resid 66 and name HN ))
(( resid 65 and name HA ))
4.000 2.200 0.000 peak 242 weight 1.00000E+00 volume 3.88425E+07 ppm1 8.409 ppm2 4.294
ASSI { 243}
(( resid 66 and name HN ))
( resid 65 and name HB# )
5.000 3.200 0.000 peak 243 weight 1.00000E+00 volume 2.06388E+07 ppm1 8.410 ppm2 1.395
ASSI { 168}
(( resid 55 and name HN ))
(( resid 55 and name HA ))
4.000 2.200 0.000 peak 168 weight 1.00000E+00 volume 2.99086E+07 ppm1 8.464 ppm2 3.887
ASSI { 214}
(( resid 87 and name HN ))
(( resid 87 and name HB2 ))
4.000 2.200 0.000 peak 214 weight 1.00000E+00 volume 5.34632E+07 ppm1 7.753 ppm2 4.008
ASSI { 163}
(( resid 55 and name HN ))
(( resid 55 and name HB1 ))
2.800 1.000 0.000 peak 163 weight 1.00000E+00 volume 1.12721E+08 ppm1 8.465 ppm2 1.998
ASSI { 186}
(( resid 84 and name HN ))
( resid 84 and name HD2#)
5.000 3.200 0.000 peak 186 weight 1.00000E+00 volume 4.56112E+07 ppm1 7.515 ppm2 0.948
ASSI { 121}
(( resid 96 and name HN ))
(( resid 96 and name HB ))
2.800 1.000 0.000 peak 121 weight 1.00000E+00 volume 1.06923E+08 ppm1 8.243 ppm2 2.066
ASSI { 118}
(( resid 61 and name HN ))
( resid 61 and name HG# )
4.000 2.200 0.000 peak 118 weight 1.00000E+00 volume 1.63408E+08 ppm1 8.165 ppm2 0.938
ASSI { 120}
(( resid 88 and name HA1 ))
(( resid 88 and name HN ))
2.800 1.000 0.000 peak 120 weight 1.00000E+00 volume 8.68548E+07 ppm1 7.875 ppm2 3.921
ASSI { 172}
(( resid 81 and name HN ))
(( resid 80 and name HA2 ))
4.000 2.200 0.000 peak 172 weight 1.00000E+00 volume 4.77462E+07 ppm1 7.698 ppm2 3.977
ASSI { 129}
(( resid 57 and name HN ))
( resid 57 and name HG1#)
5.000 3.200 0.000 peak 129 weight 1.00000E+00 volume 3.63845E+07 ppm1 8.115 ppm2 0.819
ASSI { 294}
(( resid 89 and name HG2 ))
(( resid 89 and name HE21))
4.000 2.200 0.000 peak 294 weight 1.00000E+00 volume 5.17182E+07 ppm1 7.522 ppm2 2.372
ASSI { 160}
(( resid 27 and name HN ))
(( resid 26 and name HN ))
4.000 2.200 0.000 peak 160 weight 1.00000E+00 volume 2.46905E+07 ppm1 8.989 ppm2 7.754
ASSI { 198}
(( resid 97 and name HN ))
( resid 96 and name HG2#)
4.000 2.200 0.000 peak 198 weight 1.00000E+00 volume 6.24074E+07 ppm1 8.432 ppm2 0.901
ASSI { 27}
(( resid 23 and name HN ))
(( resid 24 and name HN ))
4.000 2.200 0.000 peak 27 weight 1.00000E+00 volume 6.21826E+07 ppm1 7.849 ppm2 8.074
ASSI { 210}
(( resid 89 and name HN ))
(( resid 88 and name HA1 ))
4.000 2.200 0.000 peak 210 weight 1.00000E+00 volume 3.49094E+07 ppm1 7.852 ppm2 3.926
ASSI { 276}
(( resid 84 and name HN ))
(( resid 84 and name HB1 ))
2.800 1.000 0.000 peak 276 weight 1.00000E+00 volume 1.07869E+08 ppm1 7.520 ppm2 1.802
ASSI { 133}
(( resid 35 and name HN ))
(( resid 35 and name HB ))
4.000 2.200 0.000 peak 133 weight 1.00000E+00 volume 5.45078E+07 ppm1 7.389 ppm2 2.128
ASSI { 11}
(( resid 85 and name HN ))
(( resid 86 and name HN ))
2.500 0.700 0.000 peak 11 weight 1.00000E+00 volume 1.05224E+08 ppm1 8.142 ppm2 8.572
ASSI { 144}
(( resid 90 and name HN ))
(( resid 90 and name HA ))
2.800 1.000 0.000 peak 144 weight 1.00000E+00 volume 1.68874E+08 ppm1 8.252 ppm2 4.387
ASSI { 254}
( resid 60 and name HD1#)
(( resid 60 and name HN ))
4.000 2.200 0.000 peak 254 weight 1.00000E+00 volume 5.56353E+07 ppm1 7.639 ppm2 0.824
ASSI { 311}
(( resid 33 and name HN ))
( resid 33 and name HB# )
3.500 1.700 0.000 peak 311 weight 1.00000E+00 volume 4.09453E+07 ppm1 7.954 ppm2 2.904
ASSI { 125}
(( resid 27 and name HN ))
(( resid 27 and name HA ))
3.500 1.700 0.000 peak 125 weight 1.00000E+00 volume 4.88357E+07 ppm1 7.747 ppm2 4.230
ASSI { 227}
(( resid 96 and name HN ))
(( resid 95 and name HA ))
2.500 0.700 0.000 peak 227 weight 1.00000E+00 volume 2.48444E+08 ppm1 8.239 ppm2 4.575
ASSI { 127}
(( resid 27 and name HN ))
(( resid 26 and name HB2 ))
4.000 2.200 0.000 peak 127 weight 1.00000E+00 volume 2.42184E+07 ppm1 7.748 ppm2 2.381
ASSI { 287}
(( resid 55 and name HE22))
(( resid 55 and name HG2 ))
4.000 2.200 0.000 peak 287 weight 1.00000E+00 volume 2.26769E+07 ppm1 7.666 ppm2 2.367
ASSI { 236}
(( resid 68 and name HN ))
(( resid 69 and name HN ))
4.000 2.200 0.000 peak 236 weight 1.00000E+00 volume 3.47833E+07 ppm1 8.346 ppm2 8.258
ASSI { 25}
(( resid 23 and name HN ))
(( resid 22 and name HN ))
4.000 2.200 0.000 peak 25 weight 1.00000E+00 volume 4.46904E+07 ppm1 8.253 ppm2 7.849
ASSI { 126}
(( resid 27 and name HN ))
(( resid 26 and name HB1 ))
4.000 2.200 0.000 peak 126 weight 1.00000E+00 volume 2.25927E+07 ppm1 7.747 ppm2 2.502
ASSI { 162}
(( resid 19 and name HN ))
(( resid 20 and name HN ))
4.000 2.200 0.000 peak 162 weight 1.00000E+00 volume 3.64467E+07 ppm1 7.985 ppm2 7.546
ASSI { 219}
(( resid 93 and name HN ))
(( resid 100 and name HA ))
2.500 0.700 0.000 peak 219 weight 1.00000E+00 volume 2.85504E+08 ppm1 8.524 ppm2 4.378
ASSI { 215}
(( resid 87 and name HN ))
(( resid 87 and name HA ))
3.500 1.700 0.000 peak 215 weight 1.00000E+00 volume 5.10482E+07 ppm1 7.755 ppm2 4.450
ASSI { 135}
(( resid 32 and name HN ))
(( resid 32 and name HA ))
3.500 1.700 0.000 peak 135 weight 1.00000E+00 volume 2.86040E+07 ppm1 8.425 ppm2 4.220
ASSI { 42}
(( resid 59 and name HN ))
(( resid 58 and name HN ))
3.500 1.700 0.000 peak 42 weight 1.00000E+00 volume 3.94421E+07 ppm1 7.958 ppm2 7.364
ASSI { 141}
(( resid 44 and name HN ))
( resid 44 and name HB# )
4.000 2.200 0.000 peak 141 weight 1.00000E+00 volume 3.65147E+07 ppm1 8.547 ppm2 3.876
ASSI { 85}
(( resid 6 and name HN ))
(( resid 7 and name HN ))
3.500 1.700 0.000 peak 85 weight 1.00000E+00 volume 6.57011E+07 ppm1 8.434 ppm2 8.319
ASSI { 130}
(( resid 57 and name HN ))
(( resid 57 and name HA ))
3.500 1.700 0.000 peak 130 weight 1.00000E+00 volume 3.13371E+07 ppm1 8.107 ppm2 3.492
ASSI { 241}
(( resid 66 and name HN ))
(( resid 66 and name HA2 ))
4.000 2.200 0.000 peak 241 weight 1.00000E+00 volume 1.87932E+07 ppm1 8.410 ppm2 4.017
ASSI { 161}
(( resid 25 and name HN ))
(( resid 26 and name HN ))
4.000 2.200 0.000 peak 161 weight 1.00000E+00 volume 2.46570E+07 ppm1 8.991 ppm2 8.058
ASSI { 239}
(( resid 66 and name HA2 ))
(( resid 67 and name HN ))
4.000 2.200 0.000 peak 239 weight 1.00000E+00 volume 2.32619E+07 ppm1 8.125 ppm2 4.032
ASSI { 296}
(( resid 89 and name HG2 ))
(( resid 89 and name HE22))
5.000 3.200 0.000 peak 296 weight 1.00000E+00 volume 1.33242E+07 ppm1 6.835 ppm2 2.364
ASSI { 174}
(( resid 81 and name HN ))
(( resid 78 and name HA ))
4.000 2.200 0.000 peak 174 weight 1.00000E+00 volume 3.59345E+07 ppm1 7.699 ppm2 3.476
ASSI { 305}
(( resid 16 and name HN ))
( resid 16 and name HG# )
4.000 2.200 0.000 peak 305 weight 1.00000E+00 volume 2.99112E+07 ppm1 7.790 ppm2 2.220
ASSI { 222}
(( resid 74 and name HN ))
(( resid 73 and name HA ))
4.000 2.200 0.000 peak 222 weight 1.00000E+00 volume 2.14456E+07 ppm1 7.638 ppm2 4.649
ASSI { 152}
(( resid 58 and name HN ))
(( resid 58 and name HA ))
3.500 1.700 0.000 peak 152 weight 1.00000E+00 volume 3.47440E+07 ppm1 7.961 ppm2 3.388
ASSI { 257}
(( resid 59 and name HN ))
(( resid 59 and name HA ))
2.800 1.000 0.000 peak 257 weight 1.00000E+00 volume 7.34482E+07 ppm1 7.366 ppm2 3.950
ASSI { 309}
(( resid 16 and name HN ))
(( resid 15 and name HN ))
3.500 1.700 0.000 peak 309 weight 1.00000E+00 volume 1.01585E+07 ppm1 8.624 ppm2 7.798
ASSI { 275}
(( resid 84 and name HN ))
(( resid 84 and name HG ))
2.800 1.000 0.000 peak 275 weight 1.00000E+00 volume 6.97731E+07 ppm1 7.519 ppm2 1.581
ASSI { 187}
(( resid 64 and name HN ))
( resid 64 and name HB# )
3.500 1.700 0.000 peak 187 weight 1.00000E+00 volume 1.58745E+08 ppm1 8.258 ppm2 1.386
ASSI { 306}
(( resid 16 and name HN ))
(( resid 15 and name HB2 ))
5.000 3.200 0.000 peak 306 weight 1.00000E+00 volume 1.05157E+07 ppm1 7.787 ppm2 3.939
ASSI { 304}
(( resid 16 and name HN ))
(( resid 16 and name HB1 ))
4.000 2.200 0.000 peak 304 weight 1.00000E+00 volume 1.74803E+07 ppm1 7.785 ppm2 2.020
! ASSI { 182}
! (( resid 59 and name HN ))
! ( resid 60 and name HD2#)
! 5.000 3.200 0.000 peak 182 weight 1.00000E+00 volume 3.96789E+07 ppm1 7.364 ppm2 0.931
ASSI { 230}
(( resid 70 and name HN ))
( resid 70 and name HG2#)
2.800 1.000 0.000 peak 230 weight 1.00000E+00 volume 2.47139E+08 ppm1 8.245 ppm2 0.927
ASSI { 62}
(( resid 42 and name HN ))
(( resid 43 and name HN ))
3.500 1.700 0.000 peak 62 weight 1.00000E+00 volume 6.25359E+07 ppm1 7.302 ppm2 6.794
ASSI { 15}
(( resid 75 and name HN ))
(( resid 74 and name HN ))
3.500 1.700 0.000 peak 15 weight 1.00000E+00 volume 4.04554E+07 ppm1 7.639 ppm2 8.634
ASSI { 188}
(( resid 99 and name HN ))
( resid 99 and name HB# )
2.800 1.000 0.000 peak 188 weight 1.00000E+00 volume 2.79058E+08 ppm1 8.213 ppm2 1.332
ASSI { 550}
( resid 34 and name HB# )
(( resid 24 and name HZ ))
5.000 3.200 0.000 peak 550 weight 1.00000E+00 volume 4.75365E+07 ppm1 7.271 ppm2 1.579
ASSI { 253}
( resid 22 and name HD# )
( resid 82 and name HD2#)
5.000 3.200 0.000 peak 253 weight 1.00000E+00 volume 1.48697E+08 ppm1 6.969 ppm2 0.865
ASSI { 45}
(( resid 23 and name HN ))
(( resid 23 and name HB1 ))
5.000 3.200 0.000 peak 45 weight 1.00000E+00 volume 2.14024E+07 ppm1 7.884 ppm2 2.156
ASSI { 272}
(( resid 38 and name HN ))
(( resid 38 and name HG2 ))
3.500 1.700 0.000 peak 272 weight 1.00000E+00 volume 2.66655E+08 ppm1 7.547 ppm2 2.259
ASSI { 250}
(( resid 62 and name HN ))
(( resid 62 and name HA ))
2.800 1.000 0.000 peak 250 weight 1.00000E+00 volume 6.90153E+07 ppm1 7.869 ppm2 4.338
ASSI { 216}
(( resid 59 and name HN ))
( resid 58 and name HB# )
2.800 1.000 0.000 peak 216 weight 1.00000E+00 volume 8.14246E+08 ppm1 7.367 ppm2 1.502
ASSI { 440}
(( resid 55 and name HG1 ))
(( resid 55 and name HA ))
3.500 1.700 0.000 peak 440 weight 1.00000E+00 volume 6.27010E+07 ppm1 3.898 ppm2 2.432
ASSI { 313}
(( resid 26 and name HB2 ))
(( resid 26 and name HN ))
2.800 1.000 0.000 peak 313 weight 1.00000E+00 volume 5.45286E+08 ppm1 8.992 ppm2 2.382
ASSI { 772}
( resid 91 and name HG# )
( resid 51 and name HE# )
5.000 3.200 0.000 peak 772 weight 1.00000E+00 volume 8.66026E+07 ppm1 6.798 ppm2 0.950
ASSI { 381}
(( resid 17 and name HN ))
( resid 17 and name HD1#)
5.000 3.200 0.000 peak 381 weight 1.00000E+00 volume 1.92020E+08 ppm1 7.354 ppm2 0.264
ASSI { 703}
(( resid 79 and name HB2 ))
( resid 79 and name HE# )
5.000 3.200 0.000 peak 703 weight 1.00000E+00 volume 5.94865E+07 ppm1 2.197 ppm2 1.677
ASSI { 148}
(( resid 28 and name HN ))
(( resid 27 and name HA ))
3.500 1.700 0.000 peak 148 weight 1.00000E+00 volume 3.52042E+08 ppm1 7.629 ppm2 4.219
ASSI { 253}
(( resid 60 and name HN ))
(( resid 57 and name HA ))
3.500 1.700 0.000 peak 253 weight 1.00000E+00 volume 2.69199E+07 ppm1 7.640 ppm2 3.500
ASSI { 245}
( resid 22 and name HE# )
(( resid 23 and name HA ))
5.000 3.200 0.000 peak 245 weight 1.00000E+00 volume 3.46553E+07 ppm1 6.778 ppm2 4.071
ASSI { 3}
(( resid 15 and name HB2 ))
(( resid 15 and name HN ))
3.500 1.700 0.000 peak 3 weight 1.00000E+00 volume 9.05943E+07 ppm1 3.965 ppm2 8.622
ASSI { 262}
( resid 37 and name HD# )
(( resid 37 and name HB1 ))
3.500 1.700 0.000 peak 262 weight 1.00000E+00 volume 8.38298E+07 ppm1 6.834 ppm2 2.789
ASSI { 24}
( resid 35 and name HG2#)
(( resid 36 and name HN ))
5.000 3.200 0.000 peak 24 weight 1.00000E+00 volume 7.31320E+07 ppm1 7.418 ppm2 0.931
ASSI { 469}
(( resid 13 and name HN ))
(( resid 12 and name HB ))
5.000 3.200 0.000 peak 469 weight 1.00000E+00 volume 1.23893E+07 ppm1 8.902 ppm2 4.005
ASSI { 359}
( resid 18 and name HD2#)
( resid 18 and name HD1#)
5.000 3.200 0.000 peak 359 weight 1.00000E+00 volume 2.06446E+08 ppm1 0.365 ppm2 0.275
! ASSI { 617}
! (( resid 67 and name HA ))
! (( resid 68 and name HB1 ))
! 3.500 1.700 0.000 peak 617 weight 1.00000E+00 volume 4.06357E+07 ppm1 4.335 ppm2 2.674
! ASSI { 588}
! (( resid 91 and name HA ))
! (( resid 92 and name HD1 ))
! 2.500 0.700 0.000 peak 588 weight 1.00000E+00 volume 2.01709E+08 ppm1 4.405 ppm2 3.874
ASSI { 520}
( resid 24 and name HE# )
(( resid 34 and name HA ))
5.000 3.200 0.000 peak 520 weight 1.00000E+00 volume 4.69859E+07 ppm1 7.218 ppm2 3.809
ASSI { 72}
(( resid 18 and name HB1 ))
(( resid 18 and name HB2 ))
2.800 1.000 0.000 peak 72 weight 1.00000E+00 volume 2.02309E+07 ppm1 1.788 ppm2 1.473
ASSI { 62}
(( resid 89 and name HG2 ))
(( resid 90 and name HN ))
5.000 3.200 0.000 peak 62 weight 1.00000E+00 volume 1.58120E+07 ppm1 8.232 ppm2 2.366
ASSI { 782}
(( resid 20 and name HB2 ))
( resid 17 and name HD1#)
5.000 3.200 0.000 peak 782 weight 1.00000E+00 volume 2.84696E+07 ppm1 3.179 ppm2 0.265
ASSI { 770}
( resid 25 and name HD2#)
( resid 24 and name HD# )
5.000 3.200 0.000 peak 770 weight 1.00000E+00 volume 5.70250E+07 ppm1 7.150 ppm2 0.758
ASSI { 295}
( resid 18 and name HD2#)
( resid 51 and name HD# )
5.000 3.200 0.000 peak 295 weight 1.00000E+00 volume 2.88248E+07 ppm1 7.046 ppm2 0.276
ASSI { 308}
(( resid 21 and name HA ))
( resid 37 and name HE# )
5.000 3.200 0.000 peak 308 weight 1.00000E+00 volume 5.11280E+07 ppm1 6.594 ppm2 4.116
ASSI { 113}
(( resid 57 and name HN ))
(( resid 57 and name HB ))
3.500 1.700 0.000 peak 113 weight 1.00000E+00 volume 6.12160E+07 ppm1 8.116 ppm2 2.138
ASSI { 286}
( resid 85 and name HD1#)
( resid 18 and name HD1#)
5.000 3.200 0.000 peak 286 weight 1.00000E+00 volume 1.40539E+08 ppm1 0.727 ppm2 0.368
ASSI { 337}
(( resid 23 and name HN ))
(( resid 22 and name HB1 ))
3.500 1.700 0.000 peak 337 weight 1.00000E+00 volume 4.32959E+08 ppm1 7.848 ppm2 3.057
ASSI { 212}
(( resid 88 and name HN ))
(( resid 87 and name HA ))
3.500 1.700 0.000 peak 212 weight 1.00000E+00 volume 2.68509E+07 ppm1 7.875 ppm2 4.452
ASSI { 853}
( resid 74 and name HD1#)
(( resid 74 and name HB1 ))
4.000 1.700 0.000 peak 853 weight 1.00000E+00 volume 3.19449E+08 ppm1 1.594 ppm2 0.907
ASSI { 831}
(( resid 21 and name HB2 ))
( resid 57 and name HG2#)
5.000 3.200 0.000 peak 831 weight 1.00000E+00 volume 1.04096E+08 ppm1 1.748 ppm2 1.040
ASSI { 702}
(( resid 26 and name HB2 ))
( resid 79 and name HE# )
5.000 3.200 0.000 peak 702 weight 1.00000E+00 volume 4.68434E+07 ppm1 2.366 ppm2 1.681
ASSI { 249}
(( resid 44 and name HA ))
(( resid 45 and name HN ))
3.500 1.700 0.000 peak 249 weight 1.00000E+00 volume 3.87486E+08 ppm1 8.153 ppm2 4.146
ASSI { 206}
(( resid 61 and name HN ))
(( resid 58 and name HA ))
5.000 3.200 0.000 peak 206 weight 1.00000E+00 volume 2.89747E+07 ppm1 8.177 ppm2 3.403
ASSI { 14}
(( resid 74 and name HN ))
(( resid 73 and name HB2 ))
5.000 3.200 0.000 peak 14 weight 1.00000E+00 volume 2.06714E+07 ppm1 7.609 ppm2 2.656
ASSI { 243}
(( resid 47 and name HN ))
(( resid 47 and name HA ))
2.800 1.000 0.000 peak 243 weight 1.00000E+00 volume 4.96463E+08 ppm1 9.291 ppm2 4.367
ASSI { 527}
(( resid 39 and name HN ))
(( resid 39 and name HB2 ))
5.000 3.200 0.000 peak 527 weight 1.00000E+00 volume 2.83126E+07 ppm1 7.962 ppm2 3.052
ASSI { 802}
(( resid 80 and name HA1 ))
(( resid 83 and name HB2 ))
3.500 1.700 0.000 peak 802 weight 1.00000E+00 volume 7.27019E+07 ppm1 3.902 ppm2 2.662
ASSI { 179}
(( resid 72 and name HN ))
(( resid 71 and name HA ))
3.500 1.700 0.000 peak 179 weight 1.00000E+00 volume 3.52745E+08 ppm1 8.760 ppm2 4.421
ASSI { 205}
(( resid 62 and name HN ))
( resid 61 and name HG2#)
3.500 1.700 0.000 peak 205 weight 1.00000E+00 volume 8.41119E+08 ppm1 7.868 ppm2 0.934
ASSI { 724}
(( resid 44 and name HA ))
( resid 44 and name HB# )
2.500 0.700 0.000 peak 724 weight 1.00000E+00 volume 4.05590E+08 ppm1 4.145 ppm2 3.874
ASSI { 131}
(( resid 35 and name HN ))
( resid 35 and name HG1#)
4.000 2.200 0.000 peak 131 weight 1.00000E+00 volume 5.28860E+07 ppm1 7.389 ppm2 0.984
ASSI { 705}
( resid 79 and name HG# )
( resid 79 and name HE# )
5.000 3.200 0.000 peak 705 weight 1.00000E+00 volume 3.36645E+07 ppm1 2.601 ppm2 1.677
ASSI { 282}
( resid 18 and name HD2#)
(( resid 18 and name HB2 ))
5.000 3.200 0.000 peak 282 weight 1.00000E+00 volume 4.53227E+07 ppm1 1.771 ppm2 0.275
ASSI { 118}
(( resid 6 and name HN ))
(( resid 5 and name HA ))
5.000 3.200 0.000 peak 118 weight 1.00000E+00 volume 3.07624E+07 ppm1 8.433 ppm2 4.411
ASSI { 794}
( resid 70 and name HG1#)
(( resid 71 and name HD1 ))
3.500 1.700 0.000 peak 794 weight 1.00000E+00 volume 2.56401E+08 ppm1 3.949 ppm2 0.934
ASSI { 657}
(( resid 105 and name HD1 ))
(( resid 104 and name HA ))
3.500 1.700 0.000 peak 657 weight 1.00000E+00 volume 9.68811E+07 ppm1 4.587 ppm2 3.770
ASSI { 855}
( resid 74 and name HD2#)
(( resid 74 and name HG ))
2.800 1.000 0.000 peak 855 weight 1.00000E+00 volume 4.64361E+08 ppm1 1.532 ppm2 0.928
ASSI { 852}
( resid 74 and name HD2#)
(( resid 74 and name HB2 ))
3.500 1.700 0.000 peak 852 weight 1.00000E+00 volume 3.37115E+08 ppm1 1.734 ppm2 0.932
ASSI { 633}
( resid 51 and name HD# )
(( resid 51 and name HB1 ))
3.500 1.700 0.000 peak 633 weight 1.00000E+00 volume 9.98241E+07 ppm1 7.047 ppm2 3.411
ASSI { 509}
(( resid 21 and name HA ))
( resid 24 and name HD# )
5.000 3.200 0.000 peak 509 weight 1.00000E+00 volume 4.79120E+07 ppm1 7.150 ppm2 4.117
ASSI { 756}
( resid 84 and name HD2#)
(( resid 81 and name HD1 ))
5.000 3.200 0.000 peak 756 weight 1.00000E+00 volume 7.48038E+07 ppm1 3.289 ppm2 0.935
ASSI { 44}
(( resid 23 and name HN ))
(( resid 23 and name HB2 ))
5.000 3.200 0.000 peak 44 weight 1.00000E+00 volume 2.44677E+07 ppm1 7.888 ppm2 2.206
ASSI { 835}
(( resid 22 and name HB1 ))
( resid 82 and name HD2#)
5.000 3.200 0.000 peak 835 weight 1.00000E+00 volume 5.98687E+07 ppm1 3.057 ppm2 0.865
ASSI { 658}
(( resid 105 and name HD2 ))
(( resid 104 and name HA ))
3.500 1.700 0.000 peak 658 weight 1.00000E+00 volume 8.81813E+07 ppm1 4.591 ppm2 3.618
ASSI { 515}
(( resid 21 and name HA ))
( resid 24 and name HE# )
6.000 4.200 0.000 peak 515 weight 1.00000E+00 volume 1.94360E+07 ppm1 7.216 ppm2 4.111
ASSI { 588}
(( resid 19 and name HA ))
(( resid 22 and name HB1 ))
3.500 1.700 0.000 peak 588 weight 1.00000E+00 volume 7.17198E+07 ppm1 4.425 ppm2 3.052
ASSI { 419}
( resid 78 and name HG2#)
( resid 78 and name HG1#)
3.500 1.700 0.000 peak 419 weight 1.00000E+00 volume 5.91145E+08 ppm1 0.926 ppm2 0.750
ASSI { 850}
(( resid 74 and name HN ))
(( resid 74 and name HG ))
5.000 3.200 0.000 peak 850 weight 1.00000E+00 volume 3.31261E+07 ppm1 7.613 ppm2 1.537
ASSI { 696}
( resid 24 and name HE# )
( resid 37 and name HE# )
5.000 3.200 0.000 peak 696 weight 1.00000E+00 volume 6.81674E+07 ppm1 7.217 ppm2 6.592
ASSI { 382}
(( resid 13 and name HB1 ))
(( resid 13 and name HB2 ))
2.500 0.700 0.000 peak 382 weight 1.00000E+00 volume 3.40499E+08 ppm1 2.909 ppm2 2.740
ASSI { 429}
(( resid 68 and name HB1 ))
(( resid 68 and name HB2 ))
2.500 0.700 0.000 peak 429 weight 1.00000E+00 volume 9.58622E+08 ppm1 2.674 ppm2 2.564
ASSI { 277}
(( resid 37 and name HN ))
(( resid 37 and name HB2 ))
3.500 1.700 0.000 peak 277 weight 1.00000E+00 volume 3.33274E+08 ppm1 7.322 ppm2 2.596
ASSI { 865}
( resid 57 and name HG2#)
( resid 53 and name HD# )
5.000 3.200 0.000 peak 865 weight 1.00000E+00 volume 6.82331E+07 ppm1 1.038 ppm2 0.669
ASSI { 151}
(( resid 58 and name HN ))
(( resid 57 and name HA ))
3.500 1.700 0.000 peak 151 weight 1.00000E+00 volume 2.20002E+07 ppm1 7.959 ppm2 3.488
ASSI { 265}
( resid 37 and name HE# )
(( resid 34 and name HA ))
5.000 3.200 0.000 peak 265 weight 1.00000E+00 volume 5.60234E+07 ppm1 6.596 ppm2 3.807
ASSI { 536}
(( resid 40 and name HB1 ))
(( resid 40 and name HD2 ))
5.000 3.200 0.000 peak 536 weight 1.00000E+00 volume 1.99612E+07 ppm1 6.656 ppm2 3.040
ASSI { 396}
(( resid 13 and name HN ))
(( resid 13 and name HB1 ))
3.500 1.700 0.000 peak 396 weight 1.00000E+00 volume 1.61458E+08 ppm1 8.893 ppm2 2.744
ASSI { 692}
(( resid 33 and name HB1 ))
( resid 24 and name HD# )
5.000 3.200 0.000 peak 692 weight 1.00000E+00 volume 5.88596E+07 ppm1 7.151 ppm2 2.932
ASSI { 336}
( resid 45 and name HB# )
(( resid 46 and name HA ))
3.500 1.700 0.000 peak 336 weight 1.00000E+00 volume 1.00127E+08 ppm1 4.797 ppm2 3.656
ASSI { 385}
(( resid 15 and name HB2 ))
(( resid 15 and name HA ))
2.500 0.700 0.000 peak 385 weight 1.00000E+00 volume 3.89538E+08 ppm1 4.215 ppm2 3.973
ASSI { 279}
( resid 18 and name HD1#)
(( resid 18 and name HB1 ))
5.000 3.200 0.000 peak 279 weight 1.00000E+00 volume 6.68336E+07 ppm1 1.458 ppm2 0.368
ASSI { 546}
(( resid 21 and name HN ))
(( resid 18 and name HA ))
5.000 3.200 0.000 peak 546 weight 1.00000E+00 volume 2.60016E+07 ppm1 3.900 ppm2 9.054
ASSI { 507}
(( resid 24 and name HB2 ))
( resid 37 and name HE# )
5.000 3.200 0.000 peak 507 weight 1.00000E+00 volume 1.79858E+07 ppm1 6.594 ppm2 3.356
ASSI { 155}
(( resid 21 and name HN ))
(( resid 21 and name HG ))
5.000 3.200 0.000 peak 155 weight 1.00000E+00 volume 2.11130E+07 ppm1 9.058 ppm2 1.451
ASSI { 276}
(( resid 21 and name HN ))
( resid 18 and name HD2#)
6.000 4.200 0.000 peak 276 weight 1.00000E+00 volume 1.02417E+07 ppm1 9.060 ppm2 0.257
ASSI { 226}
(( resid 55 and name HG2 ))
(( resid 56 and name HN ))
5.000 3.200 0.000 peak 226 weight 1.00000E+00 volume 2.63749E+07 ppm1 8.413 ppm2 2.373
ASSI { 704}
(( resid 26 and name HB1 ))
( resid 79 and name HE# )
5.000 3.200 0.000 peak 704 weight 1.00000E+00 volume 2.75571E+07 ppm1 2.489 ppm2 1.677
ASSI { 854}
( resid 74 and name HD1#)
(( resid 74 and name HG ))
3.500 1.700 0.000 peak 854 weight 1.00000E+00 volume 3.30890E+08 ppm1 1.533 ppm2 0.907
ASSI { 722}
(( resid 105 and name HD1 ))
(( resid 105 and name HD2 ))
2.500 0.700 0.000 peak 722 weight 1.00000E+00 volume 6.65852E+08 ppm1 3.773 ppm2 3.614
ASSI { 266}
( resid 41 and name HE# )
(( resid 41 and name HZ ))
2.800 1.000 0.000 peak 266 weight 1.00000E+00 volume 3.58759E+08 ppm1 7.124 ppm2 6.820
ASSI { 437}
( resid 57 and name HG2#)
(( resid 57 and name HB ))
3.500 1.700 0.000 peak 437 weight 1.00000E+00 volume 1.38972E+08 ppm1 2.136 ppm2 1.040
ASSI { 87}
(( resid 55 and name HG1 ))
(( resid 56 and name HN ))
3.500 1.700 0.000 peak 87 weight 1.00000E+00 volume 3.08965E+07 ppm1 2.435 ppm2 8.410
ASSI { 452}
( resid 35 and name HG2#)
(( resid 35 and name HA ))
3.500 1.700 0.000 peak 452 weight 1.00000E+00 volume 2.85117E+08 ppm1 3.903 ppm2 0.931
ASSI { 257}
( resid 22 and name HE# )
( resid 79 and name HE# )
5.000 3.200 0.000 peak 257 weight 1.00000E+00 volume 5.29349E+07 ppm1 6.775 ppm2 1.679
ASSI { 107}
(( resid 22 and name HB1 ))
(( resid 22 and name HB2 ))
2.800 1.000 0.000 peak 107 weight 1.00000E+00 volume 5.76997E+07 ppm1 3.223 ppm2 3.048
ASSI { 399}
(( resid 19 and name HN ))
(( resid 18 and name HB1 ))
5.000 3.200 0.000 peak 399 weight 1.00000E+00 volume 1.60759E+07 ppm1 7.539 ppm2 1.447
ASSI { 840}
(( resid 37 and name HB1 ))
( resid 37 and name HE# )
5.000 3.200 0.000 peak 840 weight 1.00000E+00 volume 1.46896E+07 ppm1 6.595 ppm2 2.786
ASSI { 742}
( resid 84 and name HD1#)
(( resid 81 and name HD1 ))
5.000 3.200 0.000 peak 742 weight 1.00000E+00 volume 7.75145E+07 ppm1 3.287 ppm2 0.848
ASSI { 34}
(( resid 84 and name HN ))
(( resid 83 and name HN ))
2.800 1.000 0.000 peak 34 weight 1.00000E+00 volume 8.85160E+07 ppm1 7.518 ppm2 8.583
ASSI { 313}
(( resid 20 and name HB1 ))
( resid 37 and name HE# )
5.000 3.200 0.000 peak 313 weight 1.00000E+00 volume 3.03045E+07 ppm1 6.595 ppm2 3.092
ASSI { 133}
(( resid 84 and name HN ))
(( resid 81 and name HA ))
3.500 1.700 0.000 peak 133 weight 1.00000E+00 volume 4.00819E+08 ppm1 7.521 ppm2 4.253
ASSI { 593}
(( resid 26 and name HB1 ))
(( resid 23 and name HA ))
3.500 1.700 0.000 peak 593 weight 1.00000E+00 volume 6.49195E+08 ppm1 2.492 ppm2 4.075
ASSI { 119}
(( resid 41 and name HB2 ))
( resid 41 and name HD# )
3.500 1.700 0.000 peak 119 weight 1.00000E+00 volume 1.71120E+07 ppm1 3.446 ppm2 7.379
ASSI { 209}
(( resid 60 and name HN ))
(( resid 60 and name HG ))
2.800 1.000 0.000 peak 209 weight 1.00000E+00 volume 7.89536E+08 ppm1 7.640 ppm2 1.546
ASSI { 8}
(( resid 108 and name HN ))
(( resid 107 and name HA ))
3.500 1.700 0.000 peak 8 weight 1.00000E+00 volume 3.10176E+07 ppm1 4.332 ppm2 7.996
ASSI { 349}
( resid 21 and name HD2#)
(( resid 18 and name HA ))
5.000 3.200 0.000 peak 349 weight 1.00000E+00 volume 5.60532E+07 ppm1 3.897 ppm2 0.501
ASSI { 636}
( resid 51 and name HD# )
( resid 53 and name HD# )
5.000 3.200 0.000 peak 636 weight 1.00000E+00 volume 5.03579E+07 ppm1 7.047 ppm2 0.666
ASSI { 571}
(( resid 21 and name HN ))
( resid 19 and name HB# )
5.000 3.200 0.000 peak 571 weight 1.00000E+00 volume 1.16218E+07 ppm1 9.058 ppm2 2.675
ASSI { 538}
(( resid 40 and name HB2 ))
(( resid 40 and name HD2 ))
5.000 3.200 0.000 peak 538 weight 1.00000E+00 volume 1.55001E+07 ppm1 6.653 ppm2 2.828
ASSI { 740}
( resid 25 and name HD1#)
(( resid 22 and name HA ))
! 3.500 1.700 0.000 peak 740 weight 1.00000E+00 volume 1.85244E+08 ppm1 3.676 ppm2 0.841
5.000 1.700 0.000 peak 740 weight 1.00000E+00 volume 1.85244E+08 ppm1 3.676 ppm2 0.841
ASSI { 129}
(( resid 27 and name HN ))
(( resid 27 and name HG2 ))
5.000 3.200 0.000 peak 129 weight 1.00000E+00 volume 3.56319E+07 ppm1 7.760 ppm2 1.609
ASSI { 84}
(( resid 14 and name HB2 ))
(( resid 47 and name HN ))
5.000 3.200 0.000 peak 84 weight 1.00000E+00 volume 3.27394E+07 ppm1 9.296 ppm2 3.174
ASSI { 16}
(( resid 38 and name HN ))
(( resid 37 and name HB2 ))
5.000 3.200 0.000 peak 16 weight 1.00000E+00 volume 2.34663E+07 ppm1 7.541 ppm2 2.591
ASSI { 203}
(( resid 65 and name HN ))
( resid 65 and name HB# )
3.500 1.700 0.000 peak 203 weight 1.00000E+00 volume 1.14270E+08 ppm1 8.154 ppm2 1.403
ASSI { 136}
(( resid 32 and name HN ))
(( resid 32 and name HB2 ))
3.500 1.700 0.000 peak 136 weight 1.00000E+00 volume 2.58533E+07 ppm1 8.432 ppm2 4.004
ASSI { 274}
(( resid 19 and name HN ))
( resid 18 and name HD1#)
6.000 4.200 0.000 peak 274 weight 1.00000E+00 volume 9.28269E+06 ppm1 7.540 ppm2 0.372
ASSI { 258}
( resid 51 and name HE# )
( resid 51 and name HD# )
2.800 1.000 0.000 peak 258 weight 1.00000E+00 volume 6.95983E+08 ppm1 7.047 ppm2 6.792
ASSI { 518}
( resid 34 and name HB# )
( resid 24 and name HE# )
5.000 3.200 0.000 peak 518 weight 1.00000E+00 volume 5.16909E+07 ppm1 7.219 ppm2 1.579
ASSI { 626}
( resid 99 and name HB# )
(( resid 99 and name HA ))
3.500 1.700 0.000 peak 626 weight 1.00000E+00 volume 7.07396E+07 ppm1 1.328 ppm2 4.512
ASSI { 500}
( resid 25 and name HD1#)
( resid 24 and name HD# )
5.000 3.200 0.000 peak 500 weight 1.00000E+00 volume 1.36448E+08 ppm1 7.147 ppm2 0.842
ASSI { 701}
( resid 22 and name HD# )
(( resid 79 and name HB2 ))
5.000 3.200 0.000 peak 701 weight 1.00000E+00 volume 2.73928E+07 ppm1 6.968 ppm2 2.247
ASSI { 431}
( resid 61 and name HG1#)
(( resid 61 and name HB ))
3.500 1.700 0.000 peak 431 weight 1.00000E+00 volume 1.95314E+08 ppm1 2.237 ppm2 0.957
ASSI { 531}
( resid 74 and name HD2#)
(( resid 74 and name HB1 ))
2.800 1.000 0.000 peak 531 weight 1.00000E+00 volume 4.44509E+08 ppm1 1.591 ppm2 0.930
ASSI { 754}
( resid 84 and name HD2#)
(( resid 84 and name HA ))
5.000 1.700 0.000 peak 754 weight 1.00000E+00 volume 1.93704E+08 ppm1 4.061 ppm2 0.935
ASSI { 46}
(( resid 17 and name HN ))
(( resid 18 and name HN ))
2.800 1.000 0.000 peak 46 weight 1.00000E+00 volume 5.37497E+07 ppm1 7.351 ppm2 8.017
ASSI { 280}
(( resid 37 and name HN ))
(( resid 37 and name HA ))
3.500 1.700 0.000 peak 280 weight 1.00000E+00 volume 2.32857E+08 ppm1 7.314 ppm2 4.164
ASSI { 712}
(( resid 20 and name HA ))
(( resid 20 and name HB2 ))
3.500 1.700 0.000 peak 712 weight 1.00000E+00 volume 6.49170E+07 ppm1 4.578 ppm2 3.177
ASSI { 686}
( resid 85 and name HD1#)
( resid 51 and name HE# )
5.000 3.200 0.000 peak 686 weight 1.00000E+00 volume 8.36890E+07 ppm1 6.796 ppm2 0.727
ASSI { 270}
( resid 37 and name HD# )
( resid 17 and name HD1#)
5.000 3.200 0.000 peak 270 weight 1.00000E+00 volume 7.09441E+07 ppm1 6.835 ppm2 0.264
ASSI { 587}
(( resid 100 and name HD1 ))
(( resid 100 and name HD2 ))
2.500 0.700 0.000 peak 587 weight 1.00000E+00 volume 7.56144E+08 ppm1 3.616 ppm2 3.742
ASSI { 497}
( resid 41 and name HE# )
( resid 41 and name HD# )
3.500 1.700 0.000 peak 497 weight 1.00000E+00 volume 4.20024E+08 ppm1 7.364 ppm2 7.121
ASSI { 423}
(( resid 74 and name HN ))
(( resid 73 and name HB1 ))
5.000 3.200 0.000 peak 423 weight 1.00000E+00 volume 1.60004E+07 ppm1 7.611 ppm2 2.833
ASSI { 625}
(( resid 81 and name HA ))
(( resid 84 and name HB1 ))
3.500 1.700 0.000 peak 625 weight 1.00000E+00 volume 4.07076E+07 ppm1 4.237 ppm2 1.769
ASSI { 710}
(( resid 17 and name HA ))
(( resid 20 and name HD1 ))
3.500 1.700 0.000 peak 710 weight 1.00000E+00 volume 6.69096E+07 ppm1 6.995 ppm2 3.910
ASSI { 197}
(( resid 65 and name HA ))
(( resid 68 and name HN ))
3.500 1.700 0.000 peak 197 weight 1.00000E+00 volume 4.41637E+07 ppm1 8.375 ppm2 4.295
ASSI { 483}
(( resid 80 and name HA1 ))
(( resid 80 and name HN ))
2.800 1.000 0.000 peak 483 weight 1.00000E+00 volume 4.29318E+07 ppm1 3.890 ppm2 8.247
ASSI { 104}
(( resid 83 and name HN ))
(( resid 83 and name HB1 ))
2.800 1.000 0.000 peak 104 weight 1.00000E+00 volume 1.10738E+08 ppm1 8.581 ppm2 2.879
ASSI { 190}
(( resid 21 and name HN ))
( resid 21 and name HD2#)
5.000 3.200 0.000 peak 190 weight 1.00000E+00 volume 1.51466E+07 ppm1 9.059 ppm2 0.522
ASSI { 252}
(( resid 60 and name HN ))
(( resid 60 and name HA ))
3.500 1.700 0.000 peak 252 weight 1.00000E+00 volume 4.35940E+07 ppm1 7.637 ppm2 4.121
ASSI { 119}
(( resid 22 and name HN ))
(( resid 22 and name HA ))
2.800 1.000 0.000 peak 119 weight 1.00000E+00 volume 5.69934E+08 ppm1 8.252 ppm2 3.680
ASSI { 23}
( resid 35 and name HG1#)
(( resid 36 and name HN ))
5.000 3.200 0.000 peak 23 weight 1.00000E+00 volume 6.88222E+07 ppm1 7.418 ppm2 0.987
ASSI { 375}
(( resid 25 and name HN ))
( resid 21 and name HD2#)
5.000 3.200 0.000 peak 375 weight 1.00000E+00 volume 2.50220E+07 ppm1 8.043 ppm2 0.501
ASSI { 55}
(( resid 99 and name HN ))
(( resid 98 and name HA ))
3.500 1.700 0.000 peak 55 weight 1.00000E+00 volume 1.36633E+08 ppm1 8.217 ppm2 4.253
ASSI { 301}
(( resid 31 and name HN ))
(( resid 30 and name HB2 ))
3.500 1.700 0.000 peak 301 weight 1.00000E+00 volume 4.48489E+08 ppm1 8.649 ppm2 2.301
ASSI { 189}
(( resid 52 and name HN ))
(( resid 52 and name HA2 ))
3.500 1.700 0.000 peak 189 weight 1.00000E+00 volume 1.20735E+08 ppm1 8.035 ppm2 3.900
ASSI { 69}
(( resid 62 and name HN ))
(( resid 62 and name HG1 ))
3.500 1.700 0.000 peak 69 weight 1.00000E+00 volume 4.36775E+07 ppm1 7.899 ppm2 1.448
ASSI { 466}
( resid 21 and name HD2#)
( resid 21 and name HD1#)
3.500 1.700 0.000 peak 466 weight 1.00000E+00 volume 3.39937E+08 ppm1 0.810 ppm2 0.501
ASSI { 521}
(( resid 32 and name HB2 ))
( resid 24 and name HE# )
5.000 3.200 0.000 peak 521 weight 1.00000E+00 volume 4.13460E+07 ppm1 7.219 ppm2 3.997
ASSI { 602}
(( resid 95 and name HA ))
(( resid 95 and name HB1 ))
2.800 1.000 0.000 peak 602 weight 1.00000E+00 volume 7.05957E+07 ppm1 4.582 ppm2 2.642
ASSI { 65}
(( resid 37 and name HN ))
(( resid 38 and name HN ))
4.000 2.200 0.000 peak 65 weight 1.00000E+00 volume 3.39310E+07 ppm1 7.547 ppm2 7.322
ASSI { 71}
(( resid 61 and name HN ))
( resid 61 and name HG1#)
3.500 1.700 0.000 peak 71 weight 1.00000E+00 volume 1.51815E+08 ppm1 8.178 ppm2 0.957
ASSI { 263}
( resid 37 and name HD# )
(( resid 37 and name HB2 ))
3.500 1.700 0.000 peak 263 weight 1.00000E+00 volume 7.40171E+07 ppm1 6.835 ppm2 2.589
ASSI { 844}
( resid 25 and name HD1#)
(( resid 79 and name HN ))
5.000 3.200 0.000 peak 844 weight 1.00000E+00 volume 8.36966E+07 ppm1 8.601 ppm2 0.842
ASSI { 254}
( resid 22 and name HD# )
( resid 82 and name HD1#)
5.000 3.200 0.000 peak 254 weight 1.00000E+00 volume 7.19636E+07 ppm1 6.968 ppm2 0.814
ASSI { 325}
(( resid 25 and name HN ))
(( resid 25 and name HG ))
3.500 1.700 0.000 peak 325 weight 1.00000E+00 volume 2.88265E+08 ppm1 8.060 ppm2 1.304
ASSI { 661}
( resid 51 and name HE# )
(( resid 51 and name HB2 ))
5.000 3.200 0.000 peak 661 weight 1.00000E+00 volume 4.75099E+07 ppm1 6.793 ppm2 2.425
ASSI { 592}
(( resid 26 and name HB2 ))
(( resid 23 and name HA ))
2.800 1.000 0.000 peak 592 weight 1.00000E+00 volume 8.65756E+08 ppm1 2.371 ppm2 4.073
ASSI { 68}
(( resid 58 and name HN ))
( resid 57 and name HG1#)
5.000 3.200 0.000 peak 68 weight 1.00000E+00 volume 6.22902E+07 ppm1 7.963 ppm2 0.816
ASSI { 201}
( resid 22 and name HD# )
(( resid 82 and name HG ))
3.500 1.700 0.000 peak 201 weight 1.00000E+00 volume 9.76796E+07 ppm1 1.516 ppm2 6.966
ASSI { 278}
(( resid 37 and name HN ))
(( resid 37 and name HB1 ))
3.500 1.700 0.000 peak 278 weight 1.00000E+00 volume 2.33334E+08 ppm1 7.320 ppm2 2.767
ASSI { 50}
(( resid 108 and name HN ))
(( resid 108 and name HA ))
3.500 1.700 0.000 peak 50 weight 1.00000E+00 volume 7.89376E+07 ppm1 8.011 ppm2 4.236
ASSI { 532}
( resid 35 and name HG2#)
(( resid 36 and name HA ))
3.500 1.700 0.000 peak 532 weight 1.00000E+00 volume 3.09627E+08 ppm1 4.030 ppm2 0.928
ASSI { 151}
(( resid 22 and name HN ))
( resid 21 and name HD1#)
5.000 3.200 0.000 peak 151 weight 1.00000E+00 volume 3.48262E+07 ppm1 8.258 ppm2 0.813
ASSI { 93}
(( resid 41 and name HN ))
(( resid 40 and name HB2 ))
5.000 3.200 0.000 peak 93 weight 1.00000E+00 volume 2.69928E+07 ppm1 7.417 ppm2 2.662
ASSI { 10}
(( resid 104 and name HN ))
(( resid 104 and name HA ))
3.500 1.700 0.000 peak 10 weight 1.00000E+00 volume 6.04011E+07 ppm1 8.236 ppm2 4.587
ASSI { 535}
( resid 25 and name HD2#)
( resid 79 and name HG# )
3.500 1.700 0.000 peak 535 weight 1.00000E+00 volume 8.73307E+07 ppm1 0.757 ppm2 2.603
ASSI { 519}
( resid 34 and name HB# )
( resid 24 and name HD# )
6.000 4.200 0.000 peak 519 weight 1.00000E+00 volume 2.52454E+07 ppm1 7.150 ppm2 1.581
ASSI { 481}
(( resid 100 and name HD2 ))
(( resid 99 and name HA ))
2.800 1.000 0.000 peak 481 weight 1.00000E+00 volume 5.52265E+07 ppm1 3.616 ppm2 4.534
ASSI { 139}
(( resid 75 and name HN ))
(( resid 75 and name HA ))
2.800 1.000 0.000 peak 139 weight 1.00000E+00 volume 7.30722E+08 ppm1 8.627 ppm2 3.685
ASSI { 771}
( resid 25 and name HD2#)
(( resid 21 and name HA ))
5.000 3.200 0.000 peak 771 weight 1.00000E+00 volume 4.44242E+07 ppm1 4.117 ppm2 0.760
ASSI { 793}
(( resid 58 and name HA ))
( resid 58 and name HD# )
5.000 3.200 0.000 peak 793 weight 1.00000E+00 volume 2.77748E+07 ppm1 3.405 ppm2 1.303
ASSI { 438}
( resid 57 and name HG1#)
(( resid 57 and name HB ))
3.500 1.700 0.000 peak 438 weight 1.00000E+00 volume 2.11658E+08 ppm1 2.135 ppm2 0.818
ASSI { 584}
(( resid 73 and name HA ))
(( resid 73 and name HB1 ))
3.500 1.700 0.000 peak 584 weight 1.00000E+00 volume 1.15557E+08 ppm1 4.654 ppm2 2.814
ASSI { 263}
(( resid 41 and name HN ))
(( resid 41 and name HB2 ))
3.500 1.700 0.000 peak 263 weight 1.00000E+00 volume 4.05520E+08 ppm1 7.410 ppm2 3.453
ASSI { 716}
(( resid 51 and name HB1 ))
(( resid 51 and name HB2 ))
3.500 1.700 0.000 peak 716 weight 1.00000E+00 volume 5.46754E+07 ppm1 3.411 ppm2 2.435
ASSI { 433}
(( resid 82 and name HB2 ))
( resid 82 and name HD2#)
3.500 1.700 0.000 peak 433 weight 1.00000E+00 volume 1.22780E+08 ppm1 2.243 ppm2 0.864
ASSI { 229}
( resid 22 and name HE# )
( resid 22 and name HD# )
2.800 1.000 0.000 peak 229 weight 1.00000E+00 volume 9.67928E+08 ppm1 6.968 ppm2 6.772
ASSI { 363}
( resid 70 and name HG# )
(( resid 70 and name HA ))
2.800 1.000 0.000 peak 363 weight 1.00000E+00 volume 4.66242E+08 ppm1 4.330 ppm2 0.934
ASSI { 741}
( resid 25 and name HD2#)
(( resid 79 and name HA ))
3.500 1.700 0.000 peak 741 weight 1.00000E+00 volume 1.21832E+08 ppm1 3.901 ppm2 0.756
ASSI { 153}
(( resid 58 and name HN ))
( resid 57 and name HG2#)
5.000 3.200 0.000 peak 153 weight 1.00000E+00 volume 2.61337E+07 ppm1 7.961 ppm2 1.048
ASSI { 388}
(( resid 14 and name HN ))
(( resid 14 and name HB2 ))
3.500 1.700 0.000 peak 388 weight 1.00000E+00 volume 3.19565E+08 ppm1 8.475 ppm2 3.182
ASSI { 653}
(( resid 8 and name HA ))
(( resid 9 and name HD1 ))
2.800 1.000 0.000 peak 653 weight 1.00000E+00 volume 1.50707E+08 ppm1 4.543 ppm2 3.644
ASSI { 275}
(( resid 38 and name HN ))
(( resid 38 and name HA ))
3.500 1.700 0.000 peak 275 weight 1.00000E+00 volume 2.77732E+08 ppm1 7.548 ppm2 3.711
ASSI { 249}
(( resid 63 and name HN ))
(( resid 62 and name HA ))
! 2.800 1.000 0.000 peak 249 weight 1.00000E+00 volume 9.51476E+07 ppm1 7.938 ppm2 4.332
3.500 1.700 0.000 peak 249 weight 1.00000E+00 volume 9.51476E+07 ppm1 7.938 ppm2 4.332
ASSI { 479}
(( resid 19 and name HA ))
(( resid 22 and name HB2 ))
3.500 1.700 0.000 peak 479 weight 1.00000E+00 volume 7.26018E+07 ppm1 4.426 ppm2 3.221
ASSI { 196}
(( resid 80 and name HN ))
(( resid 77 and name HA ))
3.500 1.700 0.000 peak 196 weight 1.00000E+00 volume 8.38370E+07 ppm1 8.225 ppm2 4.060
ASSI { 506}
(( resid 24 and name HB1 ))
( resid 37 and name HE# )
5.000 3.200 0.000 peak 506 weight 1.00000E+00 volume 2.34631E+07 ppm1 6.594 ppm2 3.512
ASSI { 302}
(( resid 58 and name HA ))
( resid 41 and name HE# )
5.000 3.200 0.000 peak 302 weight 1.00000E+00 volume 5.22989E+07 ppm1 7.126 ppm2 3.404
ASSI { 224}
(( resid 88 and name HN ))
(( resid 85 and name HA ))
5.000 3.200 0.000 peak 224 weight 1.00000E+00 volume 2.73521E+07 ppm1 7.877 ppm2 3.759
ASSI { 687}
( resid 25 and name HD1#)
( resid 24 and name HE# )
5.000 3.200 0.000 peak 687 weight 1.00000E+00 volume 9.14854E+07 ppm1 7.217 ppm2 0.842
ASSI { 575}
(( resid 36 and name HA ))
(( resid 39 and name HN ))
3.500 1.700 0.000 peak 575 weight 1.00000E+00 volume 1.05342E+08 ppm1 4.027 ppm2 7.951
ASSI { 447}
(( resid 37 and name HB1 ))
(( resid 37 and name HA ))
3.500 1.700 0.000 peak 447 weight 1.00000E+00 volume 5.58956E+07 ppm1 4.205 ppm2 2.784
ASSI { 351}
(( resid 14 and name HN ))
(( resid 13 and name HB1 ))
3.500 1.700 0.000 peak 351 weight 1.00000E+00 volume 3.68278E+07 ppm1 8.475 ppm2 2.753
ASSI { 790}
(( resid 62 and name HN ))
( resid 61 and name HG1#)
5.000 3.200 0.000 peak 790 weight 1.00000E+00 volume 5.83992E+07 ppm1 7.899 ppm2 0.956
ASSI { 222}
(( resid 86 and name HN ))
(( resid 85 and name HA ))
5.000 3.200 0.000 peak 222 weight 1.00000E+00 volume 3.05922E+07 ppm1 8.549 ppm2 3.757
ASSI { 435}
( resid 60 and name HD2#)
(( resid 60 and name HA ))
3.500 1.700 0.000 peak 435 weight 1.00000E+00 volume 1.30401E+08 ppm1 4.104 ppm2 0.934
ASSI { 371}
(( resid 18 and name HN ))
(( resid 18 and name HB1 ))
2.500 0.700 0.000 peak 371 weight 1.00000E+00 volume 1.79844E+09 ppm1 8.021 ppm2 1.462
ASSI { 448}
(( resid 37 and name HB2 ))
(( resid 37 and name HA ))
3.500 1.700 0.000 peak 448 weight 1.00000E+00 volume 3.88698E+07 ppm1 4.206 ppm2 2.588
ASSI { 453}
( resid 35 and name HG1#)
(( resid 35 and name HB ))
3.500 1.700 0.000 peak 453 weight 1.00000E+00 volume 2.00104E+08 ppm1 2.135 ppm2 0.990
ASSI { 522}
( resid 22 and name HD# )
(( resid 23 and name HA ))
3.500 1.700 0.000 peak 522 weight 1.00000E+00 volume 6.32236E+07 ppm1 4.075 ppm2 6.964
ASSI { 173}
(( resid 17 and name HN ))
(( resid 17 and name HG11))
5.000 3.200 0.000 peak 173 weight 1.00000E+00 volume 3.06511E+07 ppm1 7.339 ppm2 1.091
ASSI { 851}
( resid 74 and name HD1#)
(( resid 74 and name HB2 ))
3.500 1.700 0.000 peak 851 weight 1.00000E+00 volume 2.86678E+08 ppm1 1.734 ppm2 0.906
ASSI { 534}
(( resid 58 and name HA ))
(( resid 58 and name HB1 ))
3.500 1.700 0.000 peak 534 weight 1.00000E+00 volume 7.43921E+07 ppm1 3.404 ppm2 1.506
ASSI { 267}
( resid 37 and name HD# )
(( resid 37 and name HA ))
3.500 1.700 0.000 peak 267 weight 1.00000E+00 volume 8.39878E+07 ppm1 6.835 ppm2 4.197
ASSI { 693}
(( resid 34 and name HA ))
(( resid 24 and name HZ ))
3.500 1.700 0.000 peak 693 weight 1.00000E+00 volume 4.20317E+07 ppm1 7.271 ppm2 3.809
ASSI { 6}
(( resid 80 and name HN ))
(( resid 79 and name HN ))
3.500 1.700 0.000 peak 6 weight 1.00000E+00 volume 6.63857E+07 ppm1 8.625 ppm2 8.251
ASSI { 183}
(( resid 25 and name HN ))
( resid 25 and name HD2#)
5.000 3.200 0.000 peak 183 weight 1.00000E+00 volume 2.55299E+07 ppm1 8.056 ppm2 0.759
ASSI { 391}
(( resid 18 and name HA ))
(( resid 18 and name HB1 ))
3.500 1.700 0.000 peak 391 weight 1.00000E+00 volume 7.93233E+07 ppm1 3.899 ppm2 1.447
ASSI { 512}
(( resid 24 and name HB1 ))
( resid 24 and name HE# )
5.000 3.200 0.000 peak 512 weight 1.00000E+00 volume 2.35626E+07 ppm1 7.216 ppm2 3.506
ASSI { 124}
(( resid 19 and name HN ))
( resid 19 and name HB# )
2.800 1.000 0.000 peak 124 weight 1.00000E+00 volume 1.31746E+08 ppm1 7.549 ppm2 2.676
ASSI { 120}
( resid 22 and name HD# )
(( resid 22 and name HB2 ))
3.500 1.700 0.000 peak 120 weight 1.00000E+00 volume 1.91834E+07 ppm1 3.231 ppm2 6.970
ASSI { 97}
(( resid 20 and name HA ))
(( resid 20 and name HB1 ))
2.800 1.000 0.000 peak 97 weight 1.00000E+00 volume 2.39740E+08 ppm1 3.111 ppm2 4.609
ASSI { 316}
(( resid 20 and name HB1 ))
(( resid 37 and name HZ ))
5.000 3.200 0.000 peak 316 weight 1.00000E+00 volume 3.50175E+07 ppm1 6.822 ppm2 3.085
ASSI { 153}
(( resid 44 and name HN ))
(( resid 44 and name HB2 ))
3.500 1.700 0.000 peak 153 weight 1.00000E+00 volume 5.72546E+07 ppm1 3.886 ppm2 8.554
ASSI { 707}
( resid 19 and name HB# )
(( resid 20 and name HD1 ))
3.500 1.700 0.000 peak 707 weight 1.00000E+00 volume 4.72618E+07 ppm1 6.998 ppm2 2.675
ASSI { 462}
(( resid 21 and name HB2 ))
( resid 21 and name HD2#)
5.000 3.200 0.000 peak 462 weight 1.00000E+00 volume 7.81959E+07 ppm1 1.750 ppm2 0.504
ASSI { 356}
(( resid 20 and name HN ))
(( resid 20 and name HB1 ))
3.500 1.700 0.000 peak 356 weight 1.00000E+00 volume 3.06222E+08 ppm1 7.986 ppm2 3.090
ASSI { 670}
(( resid 21 and name HN ))
( resid 37 and name HE# )
5.000 3.200 0.000 peak 670 weight 1.00000E+00 volume 1.84120E+07 ppm1 9.060 ppm2 6.592
ASSI { 487}
(( resid 82 and name HG ))
(( resid 82 and name HB2 ))
3.500 1.700 0.000 peak 487 weight 1.00000E+00 volume 1.03935E+08 ppm1 2.245 ppm2 1.513
ASSI { 492}
( resid 85 and name HD1#)
(( resid 82 and name HA ))
3.500 1.700 0.000 peak 492 weight 1.00000E+00 volume 1.13109E+08 ppm1 3.967 ppm2 0.726
ASSI { 5}
( resid 45 and name HB# )
(( resid 45 and name HA ))
2.500 0.700 0.000 peak 5 weight 1.00000E+00 volume 5.08543E+08 ppm1 3.650 ppm2 3.847
ASSI { 486}
( resid 21 and name HD2#)
( resid 22 and name HD# )
6.000 4.200 0.000 peak 486 weight 1.00000E+00 volume 1.37433E+07 ppm1 6.973 ppm2 0.501
ASSI { 484}
( resid 21 and name HD2#)
( resid 24 and name HD# )
5.000 3.200 0.000 peak 484 weight 1.00000E+00 volume 6.58576E+07 ppm1 7.150 ppm2 0.498
ASSI { 410}
(( resid 89 and name HA ))
(( resid 89 and name HG2 ))
3.500 1.700 0.000 peak 410 weight 1.00000E+00 volume 5.49005E+07 ppm1 4.380 ppm2 2.372
ASSI { 323}
( resid 21 and name HD2#)
( resid 37 and name HE# )
5.000 3.200 0.000 peak 323 weight 1.00000E+00 volume 4.35802E+07 ppm1 6.593 ppm2 0.499
ASSI { 444}
(( resid 47 and name HB1 ))
(( resid 47 and name HB2 ))
2.800 1.000 0.000 peak 444 weight 1.00000E+00 volume 1.97115E+08 ppm1 3.367 ppm2 3.174
ASSI { 496}
(( resid 41 and name HZ ))
( resid 41 and name HD# )
3.500 1.700 0.000 peak 496 weight 1.00000E+00 volume 9.57712E+07 ppm1 7.363 ppm2 6.821
ASSI { 59}
(( resid 80 and name HA2 ))
(( resid 80 and name HN ))
3.500 1.700 0.000 peak 59 weight 1.00000E+00 volume 1.38795E+08 ppm1 8.224 ppm2 3.984
ASSI { 221}
(( resid 74 and name HN ))
( resid 74 and name HD1#)
5.000 3.200 0.000 peak 221 weight 1.00000E+00 volume 7.31558E+07 ppm1 7.611 ppm2 0.929
ASSI { 375}
(( resid 17 and name HN ))
(( resid 14 and name HA ))
3.500 1.700 0.000 peak 375 weight 1.00000E+00 volume 3.78203E+08 ppm1 7.352 ppm2 4.018
ASSI { 371}
( resid 21 and name HD2#)
(( resid 24 and name HB2 ))
5.000 3.200 0.000 peak 371 weight 1.00000E+00 volume 2.17989E+07 ppm1 3.365 ppm2 0.498
ASSI { 387}
(( resid 68 and name HA ))
(( resid 68 and name HB2 ))
2.800 1.000 0.000 peak 387 weight 1.00000E+00 volume 1.13299E+08 ppm1 4.578 ppm2 2.582
ASSI { 184}
(( resid 8 and name HN ))
( resid 7 and name HA# )
3.500 1.700 0.000 peak 184 weight 1.00000E+00 volume 8.92165E+07 ppm1 8.145 ppm2 3.903
ASSI { 124}
(( resid 31 and name HN ))
(( resid 30 and name HA ))
2.500 0.700 0.000 peak 124 weight 1.00000E+00 volume 2.04285E+08 ppm1 4.417 ppm2 8.649
ASSI { 339}
(( resid 23 and name HN ))
(( resid 23 and name HA ))
2.800 1.000 0.000 peak 339 weight 1.00000E+00 volume 6.02754E+08 ppm1 7.849 ppm2 4.087
ASSI { 731}
(( resid 55 and name HE22))
(( resid 55 and name HE21))
2.500 0.700 0.000 peak 731 weight 1.00000E+00 volume 2.85862E+08 ppm1 7.663 ppm2 6.916
ASSI { 606}
(( resid 36 and name HB2 ))
(( resid 33 and name HA ))
5.000 3.200 0.000 peak 606 weight 1.00000E+00 volume 2.10395E+07 ppm1 4.805 ppm2 1.367
ASSI { 355}
( resid 18 and name HD2#)
(( resid 14 and name HA ))
5.000 3.200 0.000 peak 355 weight 1.00000E+00 volume 3.64236E+07 ppm1 4.022 ppm2 0.264
ASSI { 766}
(( resid 40 and name HE1 ))
(( resid 40 and name HD2 ))
5.000 3.200 0.000 peak 766 weight 1.00000E+00 volume 2.27699E+07 ppm1 7.956 ppm2 6.655
ASSI { 439}
( resid 57 and name HG2#)
( resid 57 and name HG1#)
3.500 1.700 0.000 peak 439 weight 1.00000E+00 volume 4.46326E+08 ppm1 1.039 ppm2 0.816
ASSI { 158}
(( resid 27 and name HN ))
(( resid 27 and name HD1 ))
4.000 2.200 0.000 peak 158 weight 1.00000E+00 volume 3.14885E+07 ppm1 7.741 ppm2 1.464
ASSI { 325}
( resid 21 and name HD1#)
( resid 37 and name HE# )
6.000 4.200 0.000 peak 325 weight 1.00000E+00 volume 2.52121E+07 ppm1 6.595 ppm2 0.818
ASSI { 67}
(( resid 63 and name HN ))
( resid 61 and name HG# )
5.000 3.200 0.000 peak 67 weight 1.00000E+00 volume 7.08497E+07 ppm1 7.956 ppm2 0.931
ASSI { 489}
( resid 82 and name HD2#)
(( resid 81 and name HG2 ))
4.000 1.700 0.000 peak 489 weight 1.00000E+00 volume 2.12354E+08 ppm1 1.913 ppm2 0.860
ASSI { 149}
(( resid 22 and name HN ))
( resid 82 and name HD2#)
5.000 3.200 0.000 peak 149 weight 1.00000E+00 volume 4.80165E+07 ppm1 8.260 ppm2 0.864
ASSI { 418}
( resid 78 and name HG2#)
(( resid 78 and name HB ))
3.500 1.700 0.000 peak 418 weight 1.00000E+00 volume 3.64810E+08 ppm1 2.038 ppm2 0.754
ASSI { 254}
(( resid 47 and name HA ))
(( resid 47 and name HB1 ))
2.800 1.000 0.000 peak 254 weight 1.00000E+00 volume 6.74439E+07 ppm1 4.368 ppm2 3.182
ASSI { 255}
( resid 60 and name HD2#)
(( resid 60 and name HN ))
4.000 2.200 0.000 peak 255 weight 1.00000E+00 volume 4.88593E+07 ppm1 7.639 ppm2 0.932
ASSI { 694}
( resid 24 and name HD# )
( resid 24 and name HE# )
3.500 1.700 0.000 peak 694 weight 1.00000E+00 volume 4.72558E+08 ppm1 7.217 ppm2 7.151
ASSI { 685}
( resid 85 and name HD1#)
( resid 51 and name HD# )
5.000 3.200 0.000 peak 685 weight 1.00000E+00 volume 1.00119E+08 ppm1 7.047 ppm2 0.726
ASSI { 284}
(( resid 35 and name HA ))
(( resid 36 and name HN ))
3.500 1.700 0.000 peak 284 weight 1.00000E+00 volume 4.15927E+08 ppm1 7.425 ppm2 3.888
ASSI { 402}
(( resid 21 and name HN ))
( resid 21 and name HD1#)
5.000 3.200 0.000 peak 402 weight 1.00000E+00 volume 1.77722E+07 ppm1 9.055 ppm2 0.804
ASSI { 199}
(( resid 65 and name HA ))
(( resid 65 and name HN ))
3.500 1.700 0.000 peak 199 weight 1.00000E+00 volume 6.58829E+07 ppm1 8.158 ppm2 4.295
ASSI { 456}
(( resid 31 and name HB2 ))
(( resid 31 and name HA ))
2.800 1.000 0.000 peak 456 weight 1.00000E+00 volume 1.77482E+08 ppm1 4.460 ppm2 2.748
ASSI { 205}
(( resid 61 and name HN ))
(( resid 57 and name HA ))
5.000 3.200 0.000 peak 205 weight 1.00000E+00 volume 2.78292E+07 ppm1 8.176 ppm2 3.495
ASSI { 187}
(( resid 81 and name HA ))
(( resid 82 and name HN ))
5.000 3.200 0.000 peak 187 weight 1.00000E+00 volume 2.54493E+07 ppm1 8.563 ppm2 4.229
ASSI { 335}
(( resid 41 and name HA ))
(( resid 41 and name HB1 ))
3.500 1.700 0.000 peak 335 weight 1.00000E+00 volume 4.73743E+07 ppm1 4.815 ppm2 3.223
ASSI { 195}
(( resid 80 and name HN ))
(( resid 78 and name HA ))
5.000 3.200 0.000 peak 195 weight 1.00000E+00 volume 2.11546E+07 ppm1 8.222 ppm2 3.470
ASSI { 516}
(( resid 24 and name HA ))
( resid 24 and name HE# )
5.000 3.200 0.000 peak 516 weight 1.00000E+00 volume 2.02891E+07 ppm1 7.216 ppm2 4.369
ASSI { 349}
(( resid 21 and name HN ))
(( resid 20 and name HB1 ))
3.500 1.700 0.000 peak 349 weight 1.00000E+00 volume 2.27688E+08 ppm1 9.062 ppm2 3.088
ASSI { 645}
( resid 37 and name HE# )
(( resid 20 and name HD2 ))
3.500 1.700 0.000 peak 645 weight 1.00000E+00 volume 1.12265E+08 ppm1 6.997 ppm2 6.591
ASSI { 330}
( resid 37 and name HD# )
( resid 37 and name HE# )
3.500 1.700 0.000 peak 330 weight 1.00000E+00 volume 4.84108E+08 ppm1 6.829 ppm2 6.590
ASSI { 134}
(( resid 35 and name HN ))
(( resid 35 and name HA ))
3.500 1.700 0.000 peak 134 weight 1.00000E+00 volume 3.77306E+07 ppm1 7.388 ppm2 3.899
ASSI { 300}
(( resid 24 and name HB1 ))
( resid 24 and name HD# )
3.500 1.700 0.000 peak 300 weight 1.00000E+00 volume 7.76442E+07 ppm1 7.150 ppm2 3.511
ASSI { 617}
(( resid 96 and name HA ))
(( resid 96 and name HN ))
3.500 1.700 0.000 peak 617 weight 1.00000E+00 volume 8.16530E+07 ppm1 3.972 ppm2 8.241
ASSI { 614}
(( resid 70 and name HB ))
(( resid 70 and name HA ))
5.000 3.200 0.000 peak 614 weight 1.00000E+00 volume 2.86612E+07 ppm1 4.337 ppm2 2.055
ASSI { 487}
( resid 25 and name HD2#)
(( resid 22 and name HA ))
3.500 1.700 0.000 peak 487 weight 1.00000E+00 volume 1.50937E+08 ppm1 0.757 ppm2 3.673
ASSI { 393}
( resid 18 and name HD1#)
(( resid 18 and name HA ))
5.000 3.200 0.000 peak 393 weight 1.00000E+00 volume 3.98012E+07 ppm1 3.898 ppm2 0.367
ASSI { 425}
(( resid 69 and name HA ))
( resid 69 and name HB# )
2.500 0.700 0.000 peak 425 weight 1.00000E+00 volume 3.06735E+08 ppm1 4.588 ppm2 2.583
ASSI { 193}
( resid 22 and name HE# )
(( resid 22 and name HB2 ))
5.000 3.200 0.000 peak 193 weight 1.00000E+00 volume 4.53087E+07 ppm1 3.223 ppm2 6.772
ASSI { 491}
( resid 82 and name HD1#)
(( resid 81 and name HG1 ))
3.500 1.700 0.000 peak 491 weight 1.00000E+00 volume 3.06127E+08 ppm1 1.908 ppm2 0.812
ASSI { 398}
(( resid 13 and name HN ))
(( resid 12 and name HA ))
3.500 1.700 0.000 peak 398 weight 1.00000E+00 volume 3.52403E+08 ppm1 8.895 ppm2 4.335
ASSI { 404}
(( resid 14 and name HB1 ))
(( resid 47 and name HB2 ))
5.000 3.200 0.000 peak 404 weight 1.00000E+00 volume 2.76086E+07 ppm1 2.774 ppm2 3.370
ASSI { 103}
(( resid 38 and name HN ))
(( resid 38 and name HB1 ))
5.000 3.200 0.000 peak 103 weight 1.00000E+00 volume 9.15932E+06 ppm1 7.548 ppm2 2.102
ASSI { 839}
(( resid 38 and name HN ))
(( resid 37 and name HA ))
5.000 3.200 0.000 peak 839 weight 1.00000E+00 volume 2.55580E+07 ppm1 7.549 ppm2 4.208
ASSI { 841}
(( resid 37 and name HB2 ))
( resid 37 and name HE# )
5.000 3.200 0.000 peak 841 weight 1.00000E+00 volume 1.42840E+07 ppm1 6.595 ppm2 2.583
ASSI { 382}
( resid 22 and name HD# )
(( resid 22 and name HA ))
3.500 1.700 0.000 peak 382 weight 1.00000E+00 volume 1.07205E+08 ppm1 3.673 ppm2 6.966
ASSI { 163}
(( resid 76 and name HN ))
(( resid 77 and name HN ))
2.500 0.700 0.000 peak 163 weight 1.00000E+00 volume 1.57554E+09 ppm1 8.148 ppm2 7.993
ASSI { 454}
( resid 35 and name HG2#)
(( resid 35 and name HB ))
3.500 1.700 0.000 peak 454 weight 1.00000E+00 volume 2.62720E+08 ppm1 2.137 ppm2 0.930
ASSI { 77}
(( resid 19 and name HA ))
( resid 19 and name HB# )
2.500 0.700 0.000 peak 77 weight 1.00000E+00 volume 1.64279E+08 ppm1 4.417 ppm2 2.671
ASSI { 501}
( resid 57 and name HG1#)
( resid 41 and name HE# )
5.000 3.200 0.000 peak 501 weight 1.00000E+00 volume 1.55137E+08 ppm1 7.126 ppm2 0.820
ASSI { 569}
(( resid 26 and name HA ))
( resid 79 and name HE# )
5.000 3.200 0.000 peak 569 weight 1.00000E+00 volume 7.14796E+07 ppm1 4.133 ppm2 1.679
ASSI { 106}
(( resid 84 and name HN ))
(( resid 84 and name HA ))
3.500 1.700 0.000 peak 106 weight 1.00000E+00 volume 6.42385E+07 ppm1 7.519 ppm2 4.041
ASSI { 280}
( resid 18 and name HD2#)
(( resid 18 and name HB1 ))
5.000 3.200 0.000 peak 280 weight 1.00000E+00 volume 6.94018E+07 ppm1 1.456 ppm2 0.277
ASSI { 18}
( resid 84 and name HD1#)
(( resid 84 and name HA ))
3.500 1.700 0.000 peak 18 weight 1.00000E+00 volume 1.48278E+08 ppm1 4.037 ppm2 0.850
ASSI { 747}
(( resid 51 and name HB2 ))
( resid 53 and name HD# )
5.000 3.200 0.000 peak 747 weight 1.00000E+00 volume 3.08152E+07 ppm1 2.434 ppm2 0.661
ASSI { 623}
(( resid 80 and name HA1 ))
(( resid 83 and name HB1 ))
3.500 1.700 0.000 peak 623 weight 1.00000E+00 volume 7.38416E+07 ppm1 3.900 ppm2 2.893
ASSI { 378}
(( resid 7 and name HA2 ))
( resid 6 and name HB# )
5.000 3.200 0.000 peak 378 weight 1.00000E+00 volume 7.72588E+07 ppm1 3.906 ppm2 1.395
ASSI { 154}
(( resid 21 and name HN ))
(( resid 21 and name HB1 ))
4.000 2.200 0.000 peak 154 weight 1.00000E+00 volume 1.58921E+07 ppm1 9.064 ppm2 1.535
ASSI { 108}
(( resid 41 and name HB1 ))
(( resid 41 and name HB2 ))
2.800 1.000 0.000 peak 108 weight 1.00000E+00 volume 4.70506E+07 ppm1 3.226 ppm2 3.447
ASSI { 115}
(( resid 22 and name HN ))
(( resid 22 and name HB1 ))
2.500 0.700 0.000 peak 115 weight 1.00000E+00 volume 9.85033E+08 ppm1 8.250 ppm2 3.062
ASSI { 611}
(( resid 55 and name HA ))
(( resid 58 and name HB2 ))
3.500 1.700 0.000 peak 611 weight 1.00000E+00 volume 1.14331E+08 ppm1 3.901 ppm2 1.512
ASSI { 465}
(( resid 21 and name HB2 ))
( resid 53 and name HD# )
5.000 3.200 0.000 peak 465 weight 1.00000E+00 volume 1.07323E+08 ppm1 1.745 ppm2 0.665
ASSI { 357}
(( resid 20 and name HN ))
(( resid 20 and name HB2 ))
3.500 1.700 0.000 peak 357 weight 1.00000E+00 volume 4.06799E+08 ppm1 7.984 ppm2 3.178
ASSI { 284}
( resid 18 and name HD1#)
(( resid 18 and name HG ))
5.000 3.200 0.000 peak 284 weight 1.00000E+00 volume 5.25739E+07 ppm1 1.144 ppm2 0.367
ASSI { 322}
( resid 17 and name HD1#)
( resid 37 and name HE# )
5.000 3.200 0.000 peak 322 weight 1.00000E+00 volume 4.00173E+07 ppm1 6.594 ppm2 0.263
ASSI { 510}
(( resid 33 and name HB2 ))
( resid 24 and name HD# )
3.500 1.700 0.000 peak 510 weight 1.00000E+00 volume 7.54983E+07 ppm1 7.150 ppm2 2.898
ASSI { 60}
(( resid 18 and name HA ))
(( resid 18 and name HB2 ))
3.500 1.700 0.000 peak 60 weight 1.00000E+00 volume 4.78434E+07 ppm1 3.905 ppm2 1.783
ASSI { 366}
(( resid 78 and name HA ))
( resid 74 and name HD1#)
3.500 1.700 0.000 peak 366 weight 1.00000E+00 volume 1.16142E+08 ppm1 3.475 ppm2 0.844
ASSI { 691}
(( resid 33 and name HB1 ))
( resid 24 and name HE# )
5.000 3.200 0.000 peak 691 weight 1.00000E+00 volume 4.34687E+07 ppm1 7.218 ppm2 2.930
ASSI { 545}
(( resid 40 and name HB2 ))
( resid 17 and name HD1#)
5.000 3.200 0.000 peak 545 weight 1.00000E+00 volume 2.79266E+07 ppm1 0.262 ppm2 2.658
ASSI { 255}
( resid 22 and name HE# )
( resid 82 and name HD2#)
5.000 3.200 0.000 peak 255 weight 1.00000E+00 volume 4.92930E+07 ppm1 6.779 ppm2 0.864
ASSI { 209}
(( resid 89 and name HN ))
(( resid 89 and name HA ))
2.800 1.000 0.000 peak 209 weight 1.00000E+00 volume 7.48963E+07 ppm1 7.849 ppm2 4.388
ASSI { 290}
(( resid 34 and name HN ))
( resid 34 and name HB# )
3.500 1.700 0.000 peak 290 weight 1.00000E+00 volume 1.24712E+09 ppm1 7.937 ppm2 1.588
ASSI { 303}
(( resid 24 and name HB2 ))
( resid 24 and name HD# )
5.000 3.200 0.000 peak 303 weight 1.00000E+00 volume 6.78018E+07 ppm1 7.151 ppm2 3.361
ASSI { 169}
(( resid 76 and name HN ))
( resid 76 and name HB# )
! 2.500 0.700 0.000 peak 169 weight 1.00000E+00 volume 4.10545E+09 ppm1 7.992 ppm2 1.444
2.800 0.700 0.000 peak 169 weight 1.00000E+00 volume 4.10545E+09 ppm1 7.992 ppm2 1.444
ASSI { 635}
( resid 91 and name HG# )
( resid 51 and name HD# )
5.000 3.200 0.000 peak 635 weight 1.00000E+00 volume 5.74833E+07 ppm1 7.048 ppm2 0.942
ASSI { 400}
( resid 18 and name HD1#)
( resid 51 and name HE# )
5.000 3.200 0.000 peak 400 weight 1.00000E+00 volume 3.52604E+07 ppm1 6.795 ppm2 0.368
ASSI { 190}
(( resid 68 and name HN ))
(( resid 68 and name HB1 ))
3.500 1.700 0.000 peak 190 weight 1.00000E+00 volume 3.84033E+08 ppm1 8.355 ppm2 2.682
ASSI { 389}
(( resid 68 and name HA ))
(( resid 68 and name HB1 ))
2.800 1.000 0.000 peak 389 weight 1.00000E+00 volume 8.33836E+07 ppm1 2.640 ppm2 4.576
ASSI { 312}
(( resid 20 and name HB2 ))
( resid 37 and name HE# )
5.000 3.200 0.000 peak 312 weight 1.00000E+00 volume 2.63919E+07 ppm1 6.593 ppm2 3.175
ASSI { 567}
(( resid 13 and name HB2 ))
(( resid 13 and name HA ))
3.500 1.700 0.000 peak 567 weight 1.00000E+00 volume 5.92417E+07 ppm1 4.904 ppm2 2.914
ASSI { 52}
(( resid 52 and name HN ))
(( resid 51 and name HA ))
3.500 1.700 0.000 peak 52 weight 1.00000E+00 volume 7.76177E+07 ppm1 8.032 ppm2 4.207
ASSI { 324}
( resid 37 and name HE# )
(( resid 17 and name HG11))
5.000 3.200 0.000 peak 324 weight 1.00000E+00 volume 2.60293E+07 ppm1 6.594 ppm2 1.090
ASSI { 111}
(( resid 22 and name HB1 ))
(( resid 22 and name HA ))
3.500 1.700 0.000 peak 111 weight 1.00000E+00 volume 1.87039E+07 ppm1 3.050 ppm2 3.673
ASSI { 360}
(( resid 20 and name HN ))
(( resid 20 and name HA ))
3.500 1.700 0.000 peak 360 weight 1.00000E+00 volume 3.09227E+08 ppm1 7.984 ppm2 4.570
ASSI { 700}
( resid 37 and name HD# )
(( resid 17 and name HG11))
5.000 3.200 0.000 peak 700 weight 1.00000E+00 volume 3.96071E+07 ppm1 6.832 ppm2 1.090
ASSI { 413}
(( resid 61 and name HA ))
( resid 64 and name HB# )
3.500 1.700 0.000 peak 413 weight 1.00000E+00 volume 2.15034E+08 ppm1 1.400 ppm2 3.988
ASSI { 847}
( resid 53 and name HD# )
(( resid 53 and name HB1 ))
3.500 1.700 0.000 peak 847 weight 1.00000E+00 volume 1.76883E+08 ppm1 1.632 ppm2 0.667
ASSI { 746}
(( resid 51 and name HB1 ))
( resid 53 and name HD# )
5.000 3.200 0.000 peak 746 weight 1.00000E+00 volume 4.71312E+07 ppm1 3.414 ppm2 0.664
ASSI { 508}
(( resid 17 and name HA ))
( resid 37 and name HE# )
5.000 3.200 0.000 peak 508 weight 1.00000E+00 volume 3.02501E+07 ppm1 6.595 ppm2 3.907
ASSI { 365}
(( resid 64 and name HA ))
( resid 64 and name HB# )
2.800 1.000 0.000 peak 365 weight 1.00000E+00 volume 6.90207E+08 ppm1 4.299 ppm2 1.383
ASSI { 257}
( resid 24 and name HD# )
(( resid 24 and name HA ))
3.500 1.700 0.000 peak 257 weight 1.00000E+00 volume 1.79032E+07 ppm1 4.367 ppm2 7.161
ASSI { 713}
(( resid 20 and name HA ))
(( resid 20 and name HD2 ))
5.000 3.200 0.000 peak 713 weight 1.00000E+00 volume 2.53120E+07 ppm1 6.995 ppm2 4.571
ASSI { 256}
( resid 22 and name HD# )
( resid 79 and name HE# )
5.000 3.200 0.000 peak 256 weight 1.00000E+00 volume 3.40581E+07 ppm1 6.969 ppm2 1.679
ASSI { 547}
( resid 58 and name HD# )
( resid 58 and name HE# )
3.500 1.700 0.000 peak 547 weight 1.00000E+00 volume 5.92613E+07 ppm1 2.484 ppm2 1.301
ASSI { 424}
(( resid 69 and name HB1 ))
(( resid 69 and name HN ))
3.500 1.700 0.000 peak 424 weight 1.00000E+00 volume 7.77288E+07 ppm1 8.235 ppm2 2.587
ASSI { 511}
(( resid 33 and name HB2 ))
( resid 24 and name HE# )
5.000 3.200 0.000 peak 511 weight 1.00000E+00 volume 5.96989E+07 ppm1 7.217 ppm2 2.896
ASSI { 160}
(( resid 19 and name HB2 ))
(( resid 20 and name HN ))
3.500 1.700 0.000 peak 160 weight 1.00000E+00 volume 7.45346E+07 ppm1 8.034 ppm2 2.678
ASSI { 221}
(( resid 74 and name HN ))
(( resid 74 and name HA ))
3.500 1.700 0.000 peak 221 weight 1.00000E+00 volume 4.36845E+07 ppm1 7.640 ppm2 4.017
ASSI { 70}
(( resid 62 and name HN ))
(( resid 62 and name HG2 ))
3.500 1.700 0.000 peak 70 weight 1.00000E+00 volume 4.69257E+07 ppm1 7.898 ppm2 1.404
ASSI { 557}
( resid 61 and name HG1#)
(( resid 58 and name HA ))
5.000 3.200 0.000 peak 557 weight 1.00000E+00 volume 7.77008E+07 ppm1 3.404 ppm2 0.959
ASSI { 622}
(( resid 79 and name HA ))
(( resid 82 and name HB1 ))
3.500 1.700 0.000 peak 622 weight 1.00000E+00 volume 6.77026E+07 ppm1 3.902 ppm2 2.255
ASSI { 551}
(( resid 32 and name HB2 ))
(( resid 24 and name HZ ))
5.000 3.200 0.000 peak 551 weight 1.00000E+00 volume 3.50283E+07 ppm1 7.270 ppm2 3.997
ASSI { 719}
( resid 70 and name HG1#)
(( resid 71 and name HD2 ))
3.500 1.700 0.000 peak 719 weight 1.00000E+00 volume 1.79483E+08 ppm1 3.595 ppm2 0.937
ASSI { 24}
(( resid 24 and name HB1 ))
(( resid 24 and name HB2 ))
3.500 1.700 0.000 peak 24 weight 1.00000E+00 volume 2.03054E+07 ppm1 3.502 ppm2 3.356
ASSI { 335}
( resid 60 and name HD1#)
(( resid 60 and name HA ))
! 3.500 1.700 0.000 peak 335 weight 1.00000E+00 volume 1.78399E+08 ppm1 4.117 ppm2 0.825
5.000 1.700 0.000 peak 335 weight 1.00000E+00 volume 1.78399E+08 ppm1 4.117 ppm2 0.825
ASSI { 140}
(( resid 44 and name HN ))
(( resid 44 and name HA ))
3.500 1.700 0.000 peak 140 weight 1.00000E+00 volume 4.26518E+07 ppm1 8.547 ppm2 4.154
ASSI { 526}
(( resid 39 and name HN ))
(( resid 39 and name HB1 ))
5.000 3.200 0.000 peak 526 weight 1.00000E+00 volume 2.77627E+07 ppm1 7.963 ppm2 3.106
ASSI { 608}
(( resid 36 and name HB1 ))
(( resid 33 and name HA ))
5.000 3.200 0.000 peak 608 weight 1.00000E+00 volume 2.25643E+07 ppm1 4.805 ppm2 1.398
ASSI { 217}
(( resid 59 and name HN ))
( resid 59 and name HG# )
2.800 1.000 0.000 peak 217 weight 1.00000E+00 volume 1.06412E+09 ppm1 7.367 ppm2 1.572
ASSI { 51}
( resid 96 and name HG1#)
(( resid 96 and name HB ))
2.800 1.000 0.000 peak 51 weight 1.00000E+00 volume 1.00536E+09 ppm1 2.062 ppm2 0.929
ASSI { 138}
(( resid 83 and name HN ))
(( resid 83 and name HA ))
2.500 0.700 0.000 peak 138 weight 1.00000E+00 volume 1.14208E+09 ppm1 8.580 ppm2 4.410
ASSI { 576}
(( resid 45 and name HA ))
(( resid 46 and name HA ))
3.500 1.700 0.000 peak 576 weight 1.00000E+00 volume 5.73416E+07 ppm1 4.798 ppm2 3.847
ASSI { 269}
( resid 34 and name HB# )
( resid 37 and name HD# )
5.000 3.200 0.000 peak 269 weight 1.00000E+00 volume 4.69244E+07 ppm1 6.834 ppm2 1.580
ASSI { 488}
(( resid 82 and name HB2 ))
( resid 82 and name HD1#)
5.000 3.200 0.000 peak 488 weight 1.00000E+00 volume 1.06312E+08 ppm1 2.243 ppm2 0.814
ASSI { 276}
(( resid 14 and name HB1 ))
(( resid 14 and name HB2 ))
2.800 1.000 0.000 peak 276 weight 1.00000E+00 volume 9.52996E+07 ppm1 3.177 ppm2 2.771
ASSI { 801}
(( resid 80 and name HA2 ))
(( resid 83 and name HB1 ))
3.500 1.700 0.000 peak 801 weight 1.00000E+00 volume 7.17543E+07 ppm1 3.983 ppm2 2.890
ASSI { 105}
(( resid 83 and name HN ))
(( resid 83 and name HB2 ))
2.800 1.000 0.000 peak 105 weight 1.00000E+00 volume 1.03021E+08 ppm1 8.582 ppm2 2.668
ASSI { 368}
(( resid 21 and name HB1 ))
( resid 21 and name HD2#)
3.500 1.700 0.000 peak 368 weight 1.00000E+00 volume 1.25185E+08 ppm1 1.518 ppm2 0.502
ASSI { 698}
(( resid 38 and name HA ))
( resid 41 and name HE# )
5.000 3.200 0.000 peak 698 weight 1.00000E+00 volume 4.80069E+07 ppm1 7.125 ppm2 3.704
ASSI { 660}
( resid 51 and name HD# )
(( resid 51 and name HB2 ))
5.000 3.200 0.000 peak 660 weight 1.00000E+00 volume 3.92367E+07 ppm1 7.043 ppm2 2.433
ASSI { 718}
(( resid 86 and name HN ))
( resid 85 and name HD1#)
5.000 3.200 0.000 peak 718 weight 1.00000E+00 volume 4.88497E+07 ppm1 8.555 ppm2 0.733
ASSI { 697}
( resid 24 and name HD# )
( resid 37 and name HE# )
5.000 3.200 0.000 peak 697 weight 1.00000E+00 volume 8.73701E+07 ppm1 7.149 ppm2 6.592
ASSI { 570}
(( resid 26 and name HN ))
( resid 79 and name HE# )
5.000 3.200 0.000 peak 570 weight 1.00000E+00 volume 1.90611E+07 ppm1 9.035 ppm2 1.680
ASSI { 631}
( resid 18 and name HD1#)
( resid 51 and name HD# )
6.000 4.200 0.000 peak 631 weight 1.00000E+00 volume 1.92612E+07 ppm1 7.046 ppm2 0.368
! ASSI { 339}
! (( resid 40 and name HB2 ))
! (( resid 33 and name HA ))
! 5.000 3.200 0.000 peak 339 weight 1.00000E+00 volume 3.49757E+07 ppm1 4.804 ppm2 2.659
ASSI { 800}
(( resid 80 and name HA2 ))
(( resid 83 and name HB2 ))
3.500 1.700 0.000 peak 800 weight 1.00000E+00 volume 6.63824E+07 ppm1 3.984 ppm2 2.660
ASSI { 450}
(( resid 78 and name HA ))
( resid 78 and name HG1#)
2.800 1.000 0.000 peak 450 weight 1.00000E+00 volume 1.33241E+08 ppm1 3.482 ppm2 0.909
ASSI { 203}
(( resid 21 and name HN ))
(( resid 20 and name HN ))
4.000 2.200 0.000 peak 203 weight 1.00000E+00 volume 1.73766E+07 ppm1 9.065 ppm2 8.040
ASSI { 499}
( resid 57 and name HG1#)
( resid 41 and name HD# )
5.000 3.200 0.000 peak 499 weight 1.00000E+00 volume 6.74565E+07 ppm1 7.365 ppm2 0.821
ASSI { 301}
( resid 57 and name HG1#)
(( resid 57 and name HA ))
3.500 1.700 0.000 peak 301 weight 1.00000E+00 volume 1.24806E+08 ppm1 3.488 ppm2 0.809
ASSI { 539}
(( resid 25 and name HN ))
( resid 24 and name HD# )
5.000 3.200 0.000 peak 539 weight 1.00000E+00 volume 5.38751E+07 ppm1 8.056 ppm2 7.149
ASSI { 278}
(( resid 40 and name HN ))
( resid 17 and name HD1#)
5.000 3.200 0.000 peak 278 weight 1.00000E+00 volume 1.41338E+07 ppm1 7.137 ppm2 0.265
ASSI { 573}
( resid 21 and name HD2#)
(( resid 24 and name HB1 ))
5.000 3.200 0.000 peak 573 weight 1.00000E+00 volume 2.79656E+07 ppm1 3.496 ppm2 0.500
ASSI { 299}
(( resid 38 and name HA ))
( resid 41 and name HD# )
3.500 1.700 0.000 peak 299 weight 1.00000E+00 volume 1.03623E+08 ppm1 7.364 ppm2 3.707
ASSI { 441}
(( resid 55 and name HG2 ))
(( resid 55 and name HA ))
3.500 1.700 0.000 peak 441 weight 1.00000E+00 volume 8.53546E+07 ppm1 3.900 ppm2 2.368
ASSI { 595}
(( resid 26 and name HB1 ))
(( resid 26 and name HA ))
3.500 1.700 0.000 peak 595 weight 1.00000E+00 volume 5.12118E+08 ppm1 2.493 ppm2 4.133
ASSI { 558}
( resid 61 and name HG2#)
(( resid 58 and name HA ))
5.000 3.200 0.000 peak 558 weight 1.00000E+00 volume 6.02309E+07 ppm1 3.409 ppm2 0.929
ASSI { 470}
(( resid 13 and name HN ))
( resid 12 and name HG2#)
5.000 3.200 0.000 peak 470 weight 1.00000E+00 volume 1.62032E+07 ppm1 8.904 ppm2 0.944
ASSI { 314}
(( resid 20 and name HB2 ))
(( resid 37 and name HZ ))
5.000 3.200 0.000 peak 314 weight 1.00000E+00 volume 3.42844E+07 ppm1 6.818 ppm2 3.179
ASSI { 74}
(( resid 18 and name HB2 ))
(( resid 18 and name HG ))
3.500 1.700 0.000 peak 74 weight 1.00000E+00 volume 4.85142E+07 ppm1 1.791 ppm2 1.156
ASSI { 678}
(( resid 42 and name HN ))
(( resid 42 and name HG2 ))
5.000 3.200 0.000 peak 678 weight 1.00000E+00 volume 3.09016E+07 ppm1 7.316 ppm2 2.368
ASSI { 507}
(( resid 22 and name HE# ))
(( resid 82 and name HA ))
5.000 3.200 0.000 peak 507 weight 1.00000E+00 volume 3.93790E+07 ppm1 3.993 ppm2 6.742
ASSI { 304}
(( resid 24 and name HB1 ))
(( resid 37 and name HZ ))
3.500 1.700 0.000 peak 304 weight 1.00000E+00 volume 4.18110E+07 ppm1 6.821 ppm2 3.506
ASSI { 505}
( resid 57 and name HG1#)
(( resid 41 and name HZ ))
3.500 1.700 0.000 peak 505 weight 1.00000E+00 volume 1.53749E+08 ppm1 6.825 ppm2 0.818
ASSI { 374}
( resid 22 and name HE# )
( resid 55 and name HG2 )
5.000 3.200 0.000 peak 374 weight 1.00000E+00 volume 5.21923E+07 ppm1 2.369 ppm2 6.778
ASSI { 116}
(( resid 43 and name HN ))
(( resid 42 and name HB2 ))
3.500 1.700 0.000 peak 116 weight 1.00000E+00 volume 7.65016E+07 ppm1 2.250 ppm2 6.779
ASSI { 376}
( resid 21 and name HD2#)
(( resid 37 and name HZ ))
5.000 3.200 0.000 peak 376 weight 1.00000E+00 volume 5.63731E+07 ppm1 6.821 ppm2 0.500
ASSI { 310}
(( resid 21 and name HA ))
(( resid 37 and name HZ ))
3.500 1.700 0.000 peak 310 weight 1.00000E+00 volume 1.02310E+08 ppm1 6.818 ppm2 4.117
ASSI { 305}
(( resid 24 and name HB2 ))
(( resid 37 and name HZ ))
3.500 1.700 0.000 peak 305 weight 1.00000E+00 volume 3.65213E+07 ppm1 6.820 ppm2 3.359
ASSI { 198}
(( resid 83 and name HB2 ))
( resid 22 and name HE# )
5.000 3.200 0.000 peak 198 weight 1.00000E+00 volume 3.27386E+07 ppm1 2.667 ppm2 6.773
ASSI { 373}
(( resid 55 and name HG2 ))
( resid 22 and name HD# )
5.000 3.200 0.000 peak 373 weight 1.00000E+00 volume 3.71326E+07 ppm1 2.372 ppm2 6.965
set echo on message on end
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