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 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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 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ASSI { 339} ! (( resid 40 and name HB2 )) ! 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