NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
605062 | 2n70 | 25788 | cing | 1-original | 1 | XPLOR/CNS | distance | general distance | ambi |
!PAR assign (resid 125 and name Ca) (resid 128 and name Ca) 5.92247536514 5.33022782863 2.41260293034 ! 1528787 assign (resid 227 and name Ca) (resid 230 and name Ca) 4.8715154802 4.38436393218 2.16193257351 ! 2747037 assign (resid 227 and name Cb) (resid 231 and name Cb) 6.38455345361 5.74609810825 2.52281577575 ! 1220296 assign (resid 227 and name Cg1) (resid 231 and name Cb) 4.88887444479 4.39998700031 2.16607295785 ! 2717879 assign (resid 128 and name Cg2) (resid 125 and name Cg) 4.84782964214 4.36304667793 2.15628313097 ! 2787499 assign (resid 228 and name Cb) (resid 231 and name Ca) 5.31819105753 4.78637195178 2.26847167929 ! 2111373 assign (resid 228 and name Cg2) (resid 231 and name Ca) 4.53652020236 4.08286818212 2.08203096447 ! 3401639 assign (resid 228 and name Cg2) (resid 231 and name Cb) 4.88887444479 4.39998700031 2.16607295785 ! 2717879 assign (resid 228 and name Cg1) (resid 231 and name Ca) 4.29499394132 3.86549454719 2.02442317667 ! 4008382 assign (resid 229 and name Cb) (resid 228 and name Ca) 3.50145506407 3.15130955766 1.83515175311 ! 7397945 assign (resid 130 and name Cb) (resid 127 and name Ca) 3.94054080932 3.54648672839 1.93988056534 ! 5190262 assign (resid 230 and name Cb) (resid 227 and name Ca) 3.46704483745 3.12034035371 1.82694437631 ! 7620411 assign (resid 231 and name Cb) (resid 234 and name Ca) 6.39363051276 5.75426746148 2.52498079621 ! 1215106 assign (resid 231 and name Ca) (resid 228 and name Ca) 5.42978515728 4.88680664155 2.29508861606 ! 1983850 assign (resid 234 and name Ca) (resid 231 and name Ca) 5.80645457026 5.22580911323 2.38493015761 ! 1622272 assign (resid 234 and name Ca) (resid 231 and name Cb) 6.32780089739 5.69502080765 2.50927940417 ! 1253425 assign (resid 234 and name Ca) (resid 237 and name Ca) 4.69279000382 4.22351100344 2.11930375429 ! 3073006 assign (resid 134 and name Ca) (resid 137 and name Cb) 5.61577879172 5.05420091255 2.33945100457 ! 1793192 assign (resid 134 and name Ca or resid 334 and name Ca) (resid 231 and name Ca) 5.1 4.6 2.2 ! 2377041 assign (resid 134 and name Ca) (resid 137 and name Ca) 5.44483960822 4.9003556474 2.29867933788 ! 1967440 assign (resid 237 and name Cb) (resid 234 and name Ca) 5.57950690191 5.02155621172 2.33079959199 ! 1828392 assign (resid 137 and name Cb) (resid 134 and name Ca) 6.31558729723 5.68402856751 2.50636626965 ! 1260711 assign (resid 137 and name Ca or resid 337 and name Ca) (resid 237 and name Ca) 6.6577 5.99 2.587969 !107 assign (resid 137 and name Ca) (resid 141 and name Ca) 6.69773477203 6.02796129483 2.59751441455 ! 1056995 assign (resid 141 and name Ca) (resid 137 and name Ca) 6.15486271112 5.53937644001 2.46803094408 ! 1362077 assign (resid 144 and name Cb) (resid 141 and name Ca) 6.22908754252 5.60617878827 2.48573472635 ! 1313964 assign (resid 144 and name Ca) (resid 141 and name Ca) 5.40620246122 4.8655822151 2.28946377451 ! 2009925 assign (resid 149 and name Ca) (resid 144 and name Ca) 5.80311305026 5.22280174523 2.38413315287 ! 1625076 !400 ms PDSD assign (resid 231 and name Ca) (resid 227 and name Ca) 5.46273056504 4.91645750854 2.46305427862 ! 11998539 assign (resid 231 and name Ca) (resid 228 and name Ca) 5.02358001459 4.52122201313 2.34543890585 ! 15428288 assign (resid 231 and name Cb) (resid 234 and name Ca) 6.45493633883 5.80944270495 2.72879151119 ! 7272468 assign (resid 231 and name Cb or resid 431 and name Cb) (resid 134 and name Ca) 5.8 5.2 2.55 ! 9961517 assign (resid 234 and name Ca) (resid 231 and name Ca) 5.59511355623 5.03560220061 2.49850971604 ! 11166858 assign (resid 234 and name Ca) (resid 231 and name Cb) 6.51200852951 5.86080767656 2.74407685463 ! 7082928 assign (resid 234 and name Ca) (resid 237 and name Ca) 5.70440224027 5.13396201624 2.52777992714 ! 10537250 assign (resid 234 and name Ca or resid 434 and name Ca) (resid 137 and name Ca) 5.76 5.18 2.5 ! 10222989 assign (resid 134 and name Ca or resid 334 and name Ca) (resid 231 and name Ca) 5.0 4.5 2.3 ! 15276946 assign (resid 134 and name Ca or resid 334 and name Ca) (resid 231 and name Cb) 5.485 4.9 2.469 ! 11849913 assign (resid 134 and name Ca) (resid 137 and name Ca) 5.02451181722 4.5220606355 2.34568846562 ! 15419706 assign (resid 237 and name Cd2 or resid 437 and name Cd2) (resid 137 and name Cd2) 7.3 6.6 2.968 ! 4927182 assign (resid 237 and name Cd2 or resid 437 and name Cd2) (resid 137 and name Ce1) 5.9 5.3 2.585 ! 9434372 assign (resid 141 and name Ch2 or resid 341 and name Ch2) (resid 241 and name Cd1) 7.9 7.1 3.1 ! 3938815 ! nhh 1 to 3.33 ms of RFDR mixing !side chains build up at 1.67 ms ->upper distance of 5 A. assign (resid 237 and name He2) (resid 141 and name He1 or resid 341 and name He1) 4.5 4.0 0.50 assign (resid 237 and name He2) (resid 241 and name He1) 6.0 5.5 0.50 !backbone to side chains build up at 3.33 ms ->upper distance of 7 A. assign (resid 238 and name HN) (resid 137 and name He2 or resid 337 and name He2) 6.5 4.0 0.50 assign (resid 237 and name HN) (resid 137 and name He2) 6.5 4.0 0.50 OR (resid 237 and name HN) (resid 337 and name He2) OR (resid 240 and name HN) (resid 137 and name He2) OR (resid 240 and name HN) (resid 337 and name He2) OR (resid 143 and name HN) (resid 137 and name He2) OR (resid 143 and name HN) (resid 337 and name He2) assign (resid 142 and name HN) (resid 241 and name He1 or resid 441 and name He1) 6.5 4.0 0.50 assign (resid 141 and name HN) (resid 241 and name He1 or resid 441 and name He1) 6.5 4.0 0.50 assign (resid 137 and name He2) (resid 237 and name He2 or resid 437 and name He2) 6.5 4.0 0.50 !16glucose 8 ms RFDR !1 A added to non aromatics !2 added for non aromatics assign (resid 127 and name Cg2) (resid 131 and name Cg) 6.44260056343 5.89834050709 1.05636588472 ! 4802294 OR (resid 240 and name Cd2) (resid 237 and name C) assign (resid 232 and name Cg1) (resid 231 and name C) 5.17593091077 4.75833781969 0.755175942214 ! 13144601 assign (resid 132 and name Cd1) (resid 131 and name Cg) 6.95878652738 6.36290787464 1.17910508549 ! 3453300 assign (resid 132 and name Cd1) (resid 131 and name C) 8.69803445342 7.92823100808 1.59266514967 ! 1401259 assign (resid 132 and name Cg2) (resid 131 and name Cg) 5.14951034311 4.8345593088 0.511112660906 ! 42397664 !^^added 1 Angstrom because restraint was violating by ~0.4A assign (resid 233 and name Cg2) (resid 231 and name C) 5.40313872322 5.0628248509 0.571420663915 ! 30340590 !^^added 1 Angstrom because constraint was violating slightly (<1A) assign (resid 136 and name Cd2) (resid 136 and name C) 7.37292619297 6.73563357367 1.27757961814 ! 2714738 assign (resid 237 and name Ce1 or resid 437 and name Ce1) (resid 137 and name Ce1) 5.17300584037 4.65570525633 0.992261389152 ! 5794468 assign (resid 237 and name Ce1 or resid 437 and name Ce1) (resid 141 and name Ce2) 5.32563892814 4.79307503533 1.02855463328 ! 5202472 assign (resid 137 and name Ca) (resid 137 and name Cd2) 4.68942958988 4.22048663089 0.877276157779 ! 8384610 assign (resid 137 and name Ce1 or resid 337 and name Ce1) (resid 241 and name Ce2) 5.61103964719 5.04993568247 1.09641749395 ! 4295008 assign (resid 238 and name Cd1 or resid 438 and name Cd1) (resid 137 and name Cd2) 5.29466564312 4.76519907881 1.02118977543 ! 5315847 assign (resid 238 and name Cd1) (resid 241 and name Ce3) 5.88653675349 5.29788307814 1.16192546395 ! 3608752 assign (resid 238 and name Cd1 or resid 438 and name Cd1) (resid 141 and name Ce2) 4.78507916923 4.30657125231 0.900019807826 ! 7764896 assign (resid 238 and name Cd2) (resid 237 and name C) 5.74987981166 5.37489183049 0.65386909731 ! 20249738 assign (resid 238 and name Cd2 or resid 438 and name Cd2) (resid 137 and name Cd2) 4.73294061467 4.2596465532 0.887622251591 ! 8094822 assign (resid 238 and name Cd2 or resid 438 and name Cd2) (resid 137 and name Ce1) 3.88368808665 3.59531927798 0.447905186115 ! 62998988 !^^added 1 angstrom due to violation of 0.3 A assign (resid 238 and name Cd2) (resid 241 and name Ce2) 5.41460709779 4.87314638801 1.04970957123 ! 4894230 assign (resid 238 and name Cd2) (resid 241 and name Ce3) 4.27306184468 3.84575566021 0.778271830189 ! 12008753 assign (resid 238 and name Cd2) (resid 242 and name Ca) 5.15687423615 4.64118681254 0.988425600603 ! 5862190 assign (resid 138 and name Ca) (resid 137 and name Ce1) 4.53744237114 4.18369813403 0.603355515999 ! 25773416 assign (resid 138 and name Cd1) (resid 137 and name Cd2) 6.34013912226 5.70612521003 1.26978347657 ! 2765049 assign (resid 138 and name Cd1) (resid 137 and name Ce1) 6.16439923792 5.54795931413 1.22799587587 ! 3057040 assign (resid 138 and name Cd2 or resid 338 and name Cd2) (resid 237 and name Cd2) 4.17069031145 3.7536212803 0.753929827409 ! 13209886 assign (resid 138 and name Cd2 or resid 338 and name Cd2) (resid 237 and name Ce1) 3.32121952624 2.98909757362 0.551941837548 ! 33667580 assign (resid 138 and name Cd2) (resid 137 and name Cd2) 4.90110645887 4.41099581298 0.927608889655 ! 7092464 assign (resid 138 and name Cd2) (resid 141 and name Cd1) 4.83986037181 4.35587433463 0.913045735479 ! 7437282 assign (resid 138 and name Cd2) (resid 141 and name Ce2) 4.84519077791 4.36067170012 0.914313204629 ! 7406395 assign (resid 241 and name Cb) (resid 237 and name Ce1) 6.10484249512 5.49435824561 1.21383441562 ! 3165290 assign (resid 241 and name Cb) (resid 137 and name Ce1 or resid 337 and name Ce1) 6.3 5.7 1.3 ! 2877499 !10-17-13 assign (resid 141 and name Cb or resid 341 and name Cb) (resid 237 and name Ce1) 5.42031707994 4.87828537195 1.05106729634 ! 4875288 assign (resid 141 and name Cb) (resid 137 and name Ce1) 4.24971865862 3.82474679276 0.772721264695 ! 12269398 assign (resid 242 and name Ca) (resid 241 and name Ce3) 5.59303373447 5.03373036102 1.09213603051 ! 4345719 assign (resid 242 and name Cd1) (resid 241 and name Ce3) 6.50361245235 5.85325120712 1.30865432406 ! 2525905 assign (resid 242 and name Cg1) (resid 241 and name Ce3) 5.12421728858 4.61179555972 0.980660399834 ! 6002552 assign (resid 142 and name Cd1 or resid 342 and name Cd1) (resid 237 and name C) 7.57783536777 6.92005183099 1.32630312111 ! 2426406 assign (resid 143 and name Cd2) (resid 147 and name Cd1 or resid 147 and name Cd2) 4.55892505425 4.10303254883 0.846244662313 ! 9341229 assign (resid 144 and name Ca) (resid 148 and name Cd1 or reside 148 and name Cd2) 4.97925069411 4.4813256247 0.946190101944 ! 6682772 assign (resid 145 and name Ca) (resid 141 and name Ce2) 6.0003916412 5.40035247708 1.18899798994 ! 3367817 assign (resid 146 and name Ca) (resid 147 and name Cd1 or resid 147 and name Cd2) 5.21515129337 4.69363616403 1.00228277597 ! 5622391 assign (resid 146 and name Cd1) (resid 147 and name Cd1 or resid 147 and name Cd2) 5.15676574963 4.64108917467 0.988399804574 ! 5862649 assign (resid 146 and name Cd2) (resid 147 and name Cd1 or resid 147 and name Cd2) 5.97788395316 5.38009555784 1.18364608998 ! 3413707 assign (resid 146 and name Cg) (resid 147 and name Cd1 or resid 147 and name Cd2) 5.47753880098 4.92978492088 1.06467353284 ! 4690752 assign (resid 151 and name Cd1) (resid 147 and name Cd1) 5.62114610679 5.05903149611 1.09882061775 OR (resid 151 and name Cd1) (resid 147 and name Cd2) OR (resid 151 and name Cd1) (resid 148 and name Cd1) OR (resid 151 and name Cd1) (resid 148 and name Cd2) assign (resid 151 and name Cg1) (resid 147 and name Cd1) 6.45223657043 5.80701291339 1.29643811687 OR (resid 151 and name Cg1) (resid 147 and name Cd2) OR (resid 151 and name Cg1) (resid 148 and name Cd1) OR (resid 151 and name Cg1) (resid 148 and name Cd2) assign (resid 151 and name Cg2 or resid 351 and name Cg2) (resid 241 and name Ce2) 6.67272041139 6.00544837025 1.3488649791 ! 2306675 assign (resid 151 and name Cg2 or resid 351 and name Cg2) (resid 241 and name Ce3) 6.00404601515 5.40364141364 1.18986693053 ! 3360444 assign (resid 151 and name Cg2) (resid 144 and name Cg) 6.77610298748 6.19849268873 1.13566641562 ! 3864911 assign (resid 237 and name C) (resid 237 and name Ce1) 5.86678665008 5.28010798507 1.15722926515 ! 3652865 assign (resid 237 and name C or resid 437 and name C) (resid 137 and name Ce1) 5.77548451238 4.74793606114 1.0166288675 ! 5387714 !^^added 0.5 angstrom to dist because was violating slightly, and transfer to Co is efficient assign (resid 237 and name C or resid 437 and name C) (resid 137 and name Cd2) 6.99475653993 6.29528088594 1.4254390431 ! 1954546 assign (resid 137 and name C) (resid 137 and name Cd2) 5.23431915878 4.7108872429 1.00684052966 ! 5546382 assign (resid 137 and name C) (resid 137 and name Ce1) 6.08052133904 5.47246920514 1.20805130746 ! 3210966 assign (resid 240 and name Cd2) (resid 237 and name Ce1) 6.10867261897 5.49780535707 1.21474514619 ! 3158176 assign (resid 240 and name Cd2) (resid 237 and name Cd2) 6.70310338141 6.03279304327 1.35608947128 ! 2270005 assign (resid 136 and name Cd1) (resid 137 and name Ce1) 4.3 3.8 0.8 ! 11700000 OR (resid 238 and name Cd1) (resid 137 and name Ce1) OR (resid 438 and name Cd1) (resid 137 and name Ce1) OR (resid 240 and name Cd1) (resid 137 and name Ce1) OR (resid 440 and name Cd1) (resid 137 and name Ce1) !19.2 ms RFDR 16 glucose assign ( resid 127 and name CB ) ! V27.Cb 31.775ppm ( resid 132 and name CG1 ) ! I32.Cg1 26.361ppm 4.04279 3.5 3 ! intensity= 5496962 OR ( resid 127 and name CB ) ( resid 332 and name CG1 ) OR ( resid 127 and name CB ) ! V27.Cb 31.775ppm ( resid 236 and name CG ) ! L36"Cg 26.361ppm OR ( resid 127 and name CB ) ( resid 436 and name CG ) OR ( resid 127 and name CB ) ! V27.Cb 31.775ppm ( resid 136 and name CD1 ) ! L36.Cd1 26.361ppm OR ( resid 127 and name CB ) ( resid 336 and name CD1 ) OR ( resid 127 and name CB ) ! V27.Cb 31.775ppm ( resid 238 and name CD1 ) ! L38"Cd1 26.361ppm OR ( resid 127 and name CB ) ( resid 438 and name CD1 ) OR ( resid 127 and name CB ) ! V27.Cb 31.775ppm ( resid 238 and name CG ) ! L38"Cg 26.361ppm OR ( resid 127 and name CB ) ( resid 438 and name CG ) OR ( resid 127 and name CB ) ! V27.Cb 31.775ppm ( resid 138 and name CD1 ) ! L38.Cd1 26.361ppm OR ( resid 127 and name CB ) ( resid 338 and name CD1 ) OR ( resid 127 and name CB ) ! V27.Cb 31.775ppm ( resid 138 and name CG ) ! L38.Cg 26.361ppm OR ( resid 127 and name CB ) ( resid 338 and name CG ) OR ( resid 127 and name CB ) ! V27.Cb 31.775ppm ( resid 240 and name CD1 ) ! L40"Cd1 26.361ppm OR ( resid 127 and name CB ) ( resid 440 and name CD1 ) OR ( resid 127 and name CB ) ! V27.Cb 31.775ppm ( resid 143 and name CG ) ! L43.Cg 26.361ppm OR ( resid 127 and name CB ) ( resid 343 and name CG ) OR ( resid 228 and name CB ) ! V28"Cb 31.775ppm ( resid 132 and name CG1 ) ! I32.Cg1 26.361ppm OR ( resid 228 and name CB ) ( resid 332 and name CG1 ) OR ( resid 228 and name CB ) ! nV28"Cb 31.775ppm ( resid 236 and name CG ) ! L36"Cg 26.361ppm OR ( resid 228 and name CB ) ( resid 436 and name CG ) OR ( resid 228 and name CB ) ! V28"Cb 31.775ppm ( resid 136 and name CD1 ) ! L36.Cd1 26.361ppm OR ( resid 228 and name CB ) ( resid 336 and name CD1 ) OR ( resid 228 and name CB ) ! nV28"Cb 31.775ppm ( resid 238 and name CD1 ) ! L38"Cd1 26.361ppm OR ( resid 228 and name CB ) ( resid 438 and name CD1 ) OR ( resid 228 and name CB ) ! nV28"Cb 31.775ppm ( resid 238 and name CG ) ! L38"Cg 26.361ppm OR ( resid 228 and name CB ) ( resid 438 and name CG ) OR ( resid 228 and name CB ) ! V28"Cb 31.775ppm ( resid 138 and name CD1 ) ! L38.Cd1 26.361ppm OR ( resid 228 and name CB ) ( resid 338 and name CD1 ) OR ( resid 228 and name CB ) ! V28"Cb 31.775ppm ( resid 138 and name CG ) ! L38.Cg 26.361ppm OR ( resid 228 and name CB ) ( resid 338 and name CG ) OR ( resid 228 and name CB ) ! nV28"Cb 31.775ppm ( resid 240 and name CD1 ) ! L40"Cd1 26.361ppm OR ( resid 228 and name CB ) ( resid 440 and name CD1 ) OR ( resid 228 and name CB ) ! V28"Cb 31.775ppm ( resid 143 and name CG ) ! L43.Cg 26.361ppm OR ( resid 228 and name CB ) ( resid 343 and name CG ) !cluster number c= 1 size 15 assign ( resid 227 and name CG1 ) ! V27"Cg1 21.567ppm ( resid 132 and name CG2 ) ! I32.Cg2 17.053ppm 4.28344 3.5 3 ! intensity= 3885566 OR ( resid 227 and name CG1 ) ( resid 332 and name CG2 ) OR ( resid 227 and name CG1 ) ! V27"Cg1 21.567ppm ( resid 133 and name CG2 ) ! I33.Cg2 17.053ppm OR ( resid 227 and name CG1 ) ( resid 333 and name CG2 ) OR ( resid 227 and name CG1 ) ! V27"Cg1 21.567ppm ( resid 239 and name CG2 ) ! I39"Cg2 17.053ppm OR ( resid 227 and name CG1 ) ( resid 439 and name CG2 ) OR ( resid 227 and name CG1 ) ! V27"Cg1 21.567ppm ( resid 242 and name CG2 ) ! I42"Cg2 17.053ppm OR ( resid 227 and name CG1 ) ( resid 442 and name CG2 ) OR ( resid 227 and name CG1 ) ! V27"Cg1 21.567ppm ( resid 151 and name CG2 ) ! I51.Cg2 17.053ppm OR ( resid 227 and name CG1 ) ( resid 351 and name CG2 ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.567ppm ( resid 132 and name CG2 ) ! I32.Cg2 17.053ppm OR ( resid 127 and name CG1 ) ( resid 332 and name CG2 ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.567ppm ( resid 133 and name CG2 ) ! I33.Cg2 17.053ppm OR ( resid 127 and name CG1 ) ( resid 333 and name CG2 ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.567ppm ( resid 239 and name CG2 ) ! I39"Cg2 17.053ppm OR ( resid 127 and name CG1 ) ( resid 439 and name CG2 ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.567ppm ( resid 242 and name CG2 ) ! I42"Cg2 17.053ppm OR ( resid 127 and name CG1 ) ( resid 442 and name CG2 ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.567ppm ( resid 151 and name CG2 ) ! I51.Cg2 17.053ppm OR ( resid 127 and name CG1 ) ( resid 351 and name CG2 ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.567ppm ( resid 132 and name CG2 ) ! I32.Cg2 17.053ppm OR ( resid 228 and name CG2 ) ( resid 332 and name CG2 ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.567ppm ( resid 133 and name CG2 ) ! I33.Cg2 17.053ppm OR ( resid 228 and name CG2 ) ( resid 333 and name CG2 ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.567ppm ( resid 239 and name CG2 ) ! I39"Cg2 17.053ppm OR ( resid 228 and name CG2 ) ( resid 439 and name CG2 ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.567ppm ( resid 242 and name CG2 ) ! I42"Cg2 17.053ppm OR ( resid 228 and name CG2 ) ( resid 442 and name CG2 ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.567ppm ( resid 151 and name CG2 ) ! I51.Cg2 17.053ppm OR ( resid 228 and name CG2 ) ( resid 351 and name CG2 ) !cluster number c= 2 size 14 assign ( resid 132 and name CG1 ) ! I32.Cg1 26.403ppm ( resid 127 and name CB ) ! V27.Cb 31.655ppm 4.24388 3.5 3 ! intensity= 4108001 OR ( resid 132 and name CG1 ) ( resid 327 and name CB ) OR ( resid 132 and name CG1 ) ! I32.Cg1 26.403ppm ( resid 228 and name CB ) ! V28"Cb 31.655ppm OR ( resid 132 and name CG1 ) ( resid 428 and name CB ) OR ( resid 236 and name CG ) ! L36"Cg 26.403ppm ( resid 127 and name CB ) ! V27.Cb 31.655ppm OR ( resid 236 and name CG ) ( resid 327 and name CB ) OR ( resid 236 and name CG ) ! nL36"Cg 26.403ppm ( resid 228 and name CB ) ! V28"Cb 31.655ppm OR ( resid 236 and name CG ) ( resid 428 and name CB ) OR ( resid 238 and name CG ) ! L38"Cg 26.403ppm ( resid 127 and name CB ) ! V27.Cb 31.655ppm OR ( resid 238 and name CG ) ( resid 327 and name CB ) OR ( resid 238 and name CG ) ! nL38"Cg 26.403ppm ( resid 228 and name CB ) ! V28"Cb 31.655ppm OR ( resid 238 and name CG ) ( resid 428 and name CB ) OR ( resid 138 and name CD1 ) ! L38.Cd1 26.403ppm ( resid 127 and name CB ) ! V27.Cb 31.655ppm OR ( resid 138 and name CD1 ) ( resid 327 and name CB ) OR ( resid 138 and name CD1 ) ! L38.Cd1 26.403ppm ( resid 228 and name CB ) ! V28"Cb 31.655ppm OR ( resid 138 and name CD1 ) ( resid 428 and name CB ) OR ( resid 138 and name CG ) ! L38.Cg 26.403ppm ( resid 127 and name CB ) ! V27.Cb 31.655ppm OR ( resid 138 and name CG ) ( resid 327 and name CB ) OR ( resid 138 and name CG ) ! L38.Cg 26.403ppm ( resid 228 and name CB ) ! V28"Cb 31.655ppm OR ( resid 138 and name CG ) ( resid 428 and name CB ) OR ( resid 240 and name CD1 ) ! L40"Cd1 26.403ppm ( resid 127 and name CB ) ! V27.Cb 31.655ppm OR ( resid 240 and name CD1 ) ( resid 327 and name CB ) OR ( resid 240 and name CD1 ) ! nL40"Cd1 26.403ppm ( resid 228 and name CB ) ! V28"Cb 31.655ppm OR ( resid 240 and name CD1 ) ( resid 428 and name CB ) OR ( resid 143 and name CG ) ! L43.Cg 26.403ppm ( resid 127 and name CB ) ! V27.Cb 31.655ppm OR ( resid 143 and name CG ) ( resid 327 and name CB ) OR ( resid 143 and name CG ) ! L43.Cg 26.403ppm ( resid 228 and name CB ) ! V28"Cb 31.655ppm OR ( resid 143 and name CG ) ( resid 428 and name CB ) !cluster number c= 3 size 12 assign ( resid 227 and name CG1 ) ! V27"Cg1 21.543ppm ( resid 133 and name CG1 ) ! I33.Cg1 28.785ppm 4.3453 3.5 3 ! intensity= 3565248 OR ( resid 227 and name CG1 ) ( resid 333 and name CG1 ) OR ( resid 227 and name CG1 ) ! V27"Cg1 21.543ppm ( resid 135 and name CG1 ) ! I35.Cg1 28.785ppm OR ( resid 227 and name CG1 ) ( resid 335 and name CG1 ) OR ( resid 227 and name CG1 ) ! V27"Cg1 21.543ppm ( resid 142 and name CG1 ) ! I42.Cg1 28.785ppm OR ( resid 227 and name CG1 ) ( resid 342 and name CG1 ) OR ( resid 227 and name CG1 ) ! V27"Cg1 21.543ppm ( resid 151 and name CG1 ) ! I51.Cg1 28.785ppm OR ( resid 227 and name CG1 ) ( resid 351 and name CG1 ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.543ppm ( resid 133 and name CG1 ) ! I33.Cg1 28.785ppm OR ( resid 127 and name CG1 ) ( resid 333 and name CG1 ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.543ppm ( resid 135 and name CG1 ) ! I35.Cg1 28.785ppm OR ( resid 127 and name CG1 ) ( resid 335 and name CG1 ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.543ppm ( resid 142 and name CG1 ) ! I42.Cg1 28.785ppm OR ( resid 127 and name CG1 ) ( resid 342 and name CG1 ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.543ppm ( resid 151 and name CG1 ) ! I51.Cg1 28.785ppm OR ( resid 127 and name CG1 ) ( resid 351 and name CG1 ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.543ppm ( resid 133 and name CG1 ) ! I33.Cg1 28.785ppm OR ( resid 228 and name CG2 ) ( resid 333 and name CG1 ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.543ppm ( resid 135 and name CG1 ) ! I35.Cg1 28.785ppm OR ( resid 228 and name CG2 ) ( resid 335 and name CG1 ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.543ppm ( resid 142 and name CG1 ) ! I42.Cg1 28.785ppm OR ( resid 228 and name CG2 ) ( resid 342 and name CG1 ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.543ppm ( resid 151 and name CG1 ) ! I51.Cg1 28.785ppm OR ( resid 228 and name CG2 ) ( resid 351 and name CG1 ) !cluster number c= 4 size 12 assign ( resid 227 and name CG1 ) ! V27"Cg1 21.560ppm ( resid 133 and name C ) ! I33.Co 175.442ppm 4.73764 3.5 3 ! intensity= 2122446 OR ( resid 227 and name CG1 ) ( resid 333 and name C ) OR ( resid 227 and name CG1 ) ! V27"Cg1 21.560ppm ( resid 137 and name C ) ! H37.Co 175.442ppm OR ( resid 227 and name CG1 ) ( resid 337 and name C ) OR ( resid 227 and name CG1 ) ! V27"Cg1 21.560ppm ( resid 147 and name C ) ! F47.Co 175.442ppm OR ( resid 227 and name CG1 ) ( resid 347 and name C ) OR ( resid 227 and name CG1 ) ! V27"Cg1 21.560ppm ( resid 149 and name C ) ! K49.Co 175.442ppm OR ( resid 227 and name CG1 ) ( resid 349 and name C ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.560ppm ( resid 133 and name C ) ! I33.Co 175.442ppm OR ( resid 127 and name CG1 ) ( resid 333 and name C ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.560ppm ( resid 137 and name C ) ! H37.Co 175.442ppm OR ( resid 127 and name CG1 ) ( resid 337 and name C ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.560ppm ( resid 147 and name C ) ! F47.Co 175.442ppm OR ( resid 127 and name CG1 ) ( resid 347 and name C ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.560ppm ( resid 149 and name C ) ! K49.Co 175.442ppm OR ( resid 127 and name CG1 ) ( resid 349 and name C ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.560ppm ( resid 133 and name C ) ! I33.Co 175.442ppm OR ( resid 228 and name CG2 ) ( resid 333 and name C ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.560ppm ( resid 137 and name C ) ! H37.Co 175.442ppm OR ( resid 228 and name CG2 ) ( resid 337 and name C ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.560ppm ( resid 147 and name C ) ! F47.Co 175.442ppm OR ( resid 228 and name CG2 ) ( resid 347 and name C ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.560ppm ( resid 149 and name C ) ! K49.Co 175.442ppm OR ( resid 228 and name CG2 ) ( resid 349 and name C ) !cluster number c= 5 size 12 assign ( resid 230 and name CB ) ! nA30"Cb 18.546ppm ( resid 228 and name CA ) ! V28"Ca 65.486ppm 3.63324 3.5 3 ! intensity= 10433915 OR ( resid 230 and name CB ) ( resid 428 and name CA ) OR ( resid 230 and name CB ) ! nA30"Cb 18.546ppm ( resid 232 and name CA ) ! I32"Ca 65.486ppm OR ( resid 230 and name CB ) ( resid 432 and name CA ) OR ( resid 230 and name CB ) ! nA30"Cb 18.546ppm ( resid 239 and name CA ) ! I39"Ca 65.486ppm OR ( resid 230 and name CB ) ( resid 439 and name CA ) OR ( resid 230 and name CB ) ! nA30"Cb 18.546ppm ( resid 242 and name CA ) ! I42"Ca 65.486ppm OR ( resid 230 and name CB ) ( resid 442 and name CA ) OR ( resid 130 and name CB ) ! A30.Cb 18.546ppm ( resid 228 and name CA ) ! V28"Ca 65.486ppm OR ( resid 130 and name CB ) ( resid 428 and name CA ) OR ( resid 130 and name CB ) ! A30.Cb 18.546ppm ( resid 232 and name CA ) ! I32"Ca 65.486ppm OR ( resid 130 and name CB ) ( resid 432 and name CA ) OR ( resid 130 and name CB ) ! A30.Cb 18.546ppm ( resid 239 and name CA ) ! I39"Ca 65.486ppm OR ( resid 130 and name CB ) ( resid 439 and name CA ) OR ( resid 130 and name CB ) ! A30.Cb 18.546ppm ( resid 242 and name CA ) ! I42"Ca 65.486ppm OR ( resid 130 and name CB ) ( resid 442 and name CA ) OR ( resid 142 and name CG2 ) ! I42.Cg2 18.546ppm ( resid 228 and name CA ) ! V28"Ca 65.486ppm OR ( resid 142 and name CG2 ) ( resid 428 and name CA ) OR ( resid 142 and name CG2 ) ! I42.Cg2 18.546ppm ( resid 232 and name CA ) ! I32"Ca 65.486ppm OR ( resid 142 and name CG2 ) ( resid 432 and name CA ) OR ( resid 142 and name CG2 ) ! I42.Cg2 18.546ppm ( resid 239 and name CA ) ! I39"Ca 65.486ppm OR ( resid 142 and name CG2 ) ( resid 439 and name CA ) OR ( resid 142 and name CG2 ) ! I42.Cg2 18.546ppm ( resid 242 and name CA ) ! I42"Ca 65.486ppm OR ( resid 142 and name CG2 ) ( resid 442 and name CA ) !cluster number c= 6 size 12 assign ( resid 131 and name CB ) ! N31.Cb 40.645ppm ( resid 133 and name C ) ! I33.Co 175.028ppm 3.5488 3.5 3 ! intensity= 12014871 OR ( resid 131 and name CB ) ( resid 333 and name C ) OR ( resid 131 and name CB ) ! N31.Cb 40.645ppm ( resid 137 and name C ) ! H37.Co 175.028ppm OR ( resid 131 and name CB ) ( resid 337 and name C ) OR ( resid 131 and name CB ) ! N31.Cb 40.645ppm ( resid 147 and name C ) ! F47.Co 175.028ppm OR ( resid 131 and name CB ) ( resid 347 and name C ) OR ( resid 131 and name CB ) ! N31.Cb 40.645ppm ( resid 149 and name C ) ! K49.Co 175.028ppm OR ( resid 131 and name CB ) ( resid 349 and name C ) OR ( resid 238 and name CB ) ! L38"Cb 40.645ppm ( resid 133 and name C ) ! I33.Co 175.028ppm OR ( resid 238 and name CB ) ( resid 333 and name C ) OR ( resid 238 and name CB ) ! L38"Cb 40.645ppm ( resid 137 and name C ) ! H37.Co 175.028ppm OR ( resid 238 and name CB ) ( resid 337 and name C ) OR ( resid 238 and name CB ) ! L38"Cb 40.645ppm ( resid 147 and name C ) ! F47.Co 175.028ppm OR ( resid 238 and name CB ) ( resid 347 and name C ) OR ( resid 238 and name CB ) ! L38"Cb 40.645ppm ( resid 149 and name C ) ! K49.Co 175.028ppm OR ( resid 238 and name CB ) ( resid 349 and name C ) OR ( resid 240 and name CB ) ! L40"Cb 40.645ppm ( resid 133 and name C ) ! I33.Co 175.028ppm OR ( resid 240 and name CB ) ( resid 333 and name C ) OR ( resid 240 and name CB ) ! L40"Cb 40.645ppm ( resid 137 and name C ) ! H37.Co 175.028ppm OR ( resid 240 and name CB ) ( resid 337 and name C ) OR ( resid 240 and name CB ) ! L40"Cb 40.645ppm ( resid 147 and name C ) ! F47.Co 175.028ppm OR ( resid 240 and name CB ) ( resid 347 and name C ) OR ( resid 240 and name CB ) ! L40"Cb 40.645ppm ( resid 149 and name C ) ! K49.Co 175.028ppm OR ( resid 240 and name CB ) ( resid 349 and name C ) !cluster number c= 7 size 10 assign ( resid 227 and name CG2 ) ! V27"Cg2 22.433ppm ( resid 237 and name CE1 ) ! H37"Ce1 135.674ppm 2.86909 3.5 3 ! intensity= 43027776 OR ( resid 227 and name CG2 ) ( resid 437 and name CE1 ) OR ( resid 227 and name CG2 ) ! nV27"Cg2 22.433ppm ( resid 237 and name CG ) ! H37"Cg 135.674ppm OR ( resid 227 and name CG2 ) ( resid 437 and name CG ) OR ( resid 228 and name CG1 ) ! V28"Cg1 22.433ppm ( resid 237 and name CE1 ) ! H37"Ce1 135.674ppm OR ( resid 228 and name CG1 ) ( resid 437 and name CE1 ) OR ( resid 228 and name CG1 ) ! nV28"Cg1 22.433ppm ( resid 237 and name CG ) ! H37"Cg 135.674ppm OR ( resid 228 and name CG1 ) ( resid 437 and name CG ) OR ( resid 128 and name CG1 ) ! V28.Cg1 22.433ppm ( resid 237 and name CE1 ) ! H37"Ce1 135.674ppm OR ( resid 128 and name CG1 ) ( resid 437 and name CE1 ) OR ( resid 128 and name CG1 ) ! V28.Cg1 22.433ppm ( resid 237 and name CG ) ! H37"Cg 135.674ppm OR ( resid 128 and name CG1 ) ( resid 437 and name CG ) OR ( resid 138 and name CD2 ) ! L38.Cd2 22.433ppm ( resid 237 and name CE1 ) ! H37"Ce1 135.674ppm OR ( resid 138 and name CD2 ) ( resid 437 and name CE1 ) OR ( resid 138 and name CD2 ) ! L38.Cd2 22.433ppm ( resid 237 and name CG ) ! H37"Cg 135.674ppm OR ( resid 138 and name CD2 ) ( resid 437 and name CG ) OR ( resid 143 and name CD2 ) ! L43.Cd2 22.433ppm ( resid 237 and name CE1 ) ! H37"Ce1 135.674ppm OR ( resid 143 and name CD2 ) ( resid 437 and name CE1 ) OR ( resid 143 and name CD2 ) ! L43.Cd2 22.433ppm ( resid 237 and name CG ) ! H37"Cg 135.674ppm OR ( resid 143 and name CD2 ) ( resid 437 and name CG ) !cluster number c= 8 size 10 assign ( resid 227 and name CG2 ) ! V27"Cg2 22.583ppm ( resid 239 and name CD1 ) ! I39"Cd1 13.822ppm 4.62741 3.5 3 ! intensity= 2444473 OR ( resid 227 and name CG2 ) ( resid 439 and name CD1 ) OR ( resid 227 and name CG2 ) ! V27"Cg2 22.587ppm ( resid 151 and name CD1 ) ! I51.Cd1 13.815ppm OR ( resid 227 and name CG2 ) ( resid 351 and name CD1 ) OR ( resid 228 and name CG1 ) ! V28"Cg1 22.584ppm ( resid 239 and name CD1 ) ! I39"Cd1 13.823ppm OR ( resid 228 and name CG1 ) ( resid 439 and name CD1 ) OR ( resid 228 and name CG1 ) ! V28"Cg1 22.587ppm ( resid 151 and name CD1 ) ! I51.Cd1 13.824ppm OR ( resid 228 and name CG1 ) ( resid 351 and name CD1 ) OR ( resid 128 and name CG1 ) ! V28.Cg1 22.588ppm ( resid 239 and name CD1 ) ! I39"Cd1 13.817ppm OR ( resid 128 and name CG1 ) ( resid 439 and name CD1 ) OR ( resid 128 and name CG1 ) ! V28.Cg1 22.595ppm ( resid 151 and name CD1 ) ! I51.Cd1 13.818ppm OR ( resid 128 and name CG1 ) ( resid 351 and name CD1 ) OR ( resid 138 and name CD2 ) ! L38.Cd2 22.581ppm ( resid 239 and name CD1 ) ! I39"Cd1 13.822ppm OR ( resid 138 and name CD2 ) ( resid 439 and name CD1 ) OR ( resid 138 and name CD2 ) ! L38.Cd2 22.589ppm ( resid 151 and name CD1 ) ! I51.Cd1 13.822ppm OR ( resid 138 and name CD2 ) ( resid 351 and name CD1 ) OR ( resid 143 and name CD2 ) ! L43.Cd2 22.591ppm ( resid 239 and name CD1 ) ! I39"Cd1 13.824ppm OR ( resid 143 and name CD2 ) ( resid 439 and name CD1 ) OR ( resid 143 and name CD2 ) ! L43.Cd2 22.583ppm ( resid 151 and name CD1 ) ! I51.Cd1 13.821ppm OR ( resid 143 and name CD2 ) ( resid 351 and name CD1 ) !cluster number c= 9 size 10 assign ( resid 127 and name CA ) ! V27.Ca 66.010ppm ( resid 143 and name C ) ! L43.Co 180.162ppm 4.56098 3.5 3 ! intensity= 2666014 OR ( resid 127 and name CA ) ( resid 343 and name C ) OR ( resid 127 and name CA ) ! V27.Ca 66.010ppm ( resid 144 and name CG ) ! D44.Cg 180.162ppm OR ( resid 127 and name CA ) ( resid 344 and name CG ) OR ( resid 233 and name CA ) ! I33"Ca 66.010ppm ( resid 143 and name C ) ! L43.Co 180.162ppm OR ( resid 233 and name CA ) ( resid 343 and name C ) OR ( resid 233 and name CA ) ! I33"Ca 66.010ppm ( resid 144 and name CG ) ! D44.Cg 180.162ppm OR ( resid 233 and name CA ) ( resid 344 and name CG ) OR ( resid 235 and name CA ) ! I35"Ca 66.010ppm ( resid 143 and name C ) ! L43.Co 180.162ppm OR ( resid 235 and name CA ) ( resid 343 and name C ) OR ( resid 235 and name CA ) ! I35"Ca 66.010ppm ( resid 144 and name CG ) ! D44.Cg 180.162ppm OR ( resid 235 and name CA ) ( resid 344 and name CG ) OR ( resid 242 and name CA ) ! I42"Ca 66.010ppm ( resid 143 and name C ) ! L43.Co 180.162ppm OR ( resid 242 and name CA ) ( resid 343 and name C ) OR ( resid 242 and name CA ) ! I42"Ca 66.010ppm ( resid 144 and name CG ) ! D44.Cg 180.162ppm OR ( resid 242 and name CA ) ( resid 344 and name CG ) OR ( resid 151 and name CA ) ! I51.Ca 66.010ppm ( resid 143 and name C ) ! L43.Co 180.162ppm OR ( resid 151 and name CA ) ( resid 343 and name C ) OR ( resid 151 and name CA ) ! I51.Ca 66.010ppm ( resid 144 and name CG ) ! D44.Cg 180.162ppm OR ( resid 151 and name CA ) ( resid 344 and name CG ) !cluster number c= 10 size 10 assign ( resid 132 and name CG2 ) ! I32.Cg2 17.185ppm ( resid 143 and name C ) ! L43.Co 180.137ppm 4.06708 3.5 3 ! intensity= 5302941 OR ( resid 132 and name CG2 ) ( resid 343 and name C ) OR ( resid 132 and name CG2 ) ! I32.Cg2 17.185ppm ( resid 144 and name CG ) ! D44.Cg 180.137ppm OR ( resid 132 and name CG2 ) ( resid 344 and name CG ) OR ( resid 133 and name CG2 ) ! I33.Cg2 17.185ppm ( resid 143 and name C ) ! L43.Co 180.137ppm OR ( resid 133 and name CG2 ) ( resid 343 and name C ) OR ( resid 133 and name CG2 ) ! I33.Cg2 17.185ppm ( resid 144 and name CG ) ! D44.Cg 180.137ppm OR ( resid 133 and name CG2 ) ( resid 344 and name CG ) OR ( resid 239 and name CG2 ) ! I39"Cg2 17.185ppm ( resid 143 and name C ) ! L43.Co 180.137ppm OR ( resid 239 and name CG2 ) ( resid 343 and name C ) OR ( resid 239 and name CG2 ) ! I39"Cg2 17.185ppm ( resid 144 and name CG ) ! D44.Cg 180.137ppm OR ( resid 239 and name CG2 ) ( resid 344 and name CG ) OR ( resid 242 and name CG2 ) ! I42"Cg2 17.185ppm ( resid 143 and name C ) ! L43.Co 180.137ppm OR ( resid 242 and name CG2 ) ( resid 343 and name C ) OR ( resid 242 and name CG2 ) ! I42"Cg2 17.185ppm ( resid 144 and name CG ) ! D44.Cg 180.137ppm OR ( resid 242 and name CG2 ) ( resid 344 and name CG ) OR ( resid 151 and name CG2 ) ! I51.Cg2 17.185ppm ( resid 143 and name C ) ! L43.Co 180.137ppm OR ( resid 151 and name CG2 ) ( resid 343 and name C ) OR ( resid 151 and name CG2 ) ! I51.Cg2 17.185ppm ( resid 144 and name CG ) ! D44.Cg 180.137ppm OR ( resid 151 and name CG2 ) ( resid 344 and name CG ) !cluster number c= 11 size 10 assign ( resid 237 and name CE1 ) ! H37"Ce1 135.731ppm ( resid 227 and name CG2 ) ! V27"Cg2 22.378ppm 3.06269 3.5 3 ! intensity= 29079942 OR ( resid 237 and name CE1 ) ( resid 427 and name CG2 ) OR ( resid 237 and name CE1 ) ! H37"Ce1 135.731ppm ( resid 228 and name CG1 ) ! V28"Cg1 22.378ppm OR ( resid 237 and name CE1 ) ( resid 428 and name CG1 ) OR ( resid 237 and name CE1 ) ! H37"Ce1 135.731ppm ( resid 128 and name CG1 ) ! V28.Cg1 22.378ppm OR ( resid 237 and name CE1 ) ( resid 328 and name CG1 ) OR ( resid 237 and name CE1 ) ! H37"Ce1 135.731ppm ( resid 138 and name CD2 ) ! L38.Cd2 22.378ppm OR ( resid 237 and name CE1 ) ( resid 338 and name CD2 ) OR ( resid 237 and name CE1 ) ! H37"Ce1 135.731ppm ( resid 143 and name CD2 ) ! L43.Cd2 22.378ppm OR ( resid 237 and name CE1 ) ( resid 343 and name CD2 ) OR ( resid 237 and name CG ) ! nH37"Cg 135.731ppm ( resid 227 and name CG2 ) ! V27"Cg2 22.378ppm OR ( resid 237 and name CG ) ( resid 427 and name CG2 ) OR ( resid 237 and name CG ) ! nH37"Cg 135.731ppm ( resid 228 and name CG1 ) ! V28"Cg1 22.378ppm OR ( resid 237 and name CG ) ( resid 428 and name CG1 ) OR ( resid 237 and name CG ) ! H37"Cg 135.731ppm ( resid 128 and name CG1 ) ! V28.Cg1 22.378ppm OR ( resid 237 and name CG ) ( resid 328 and name CG1 ) OR ( resid 237 and name CG ) ! H37"Cg 135.731ppm ( resid 138 and name CD2 ) ! L38.Cd2 22.378ppm OR ( resid 237 and name CG ) ( resid 338 and name CD2 ) OR ( resid 237 and name CG ) ! H37"Cg 135.731ppm ( resid 143 and name CD2 ) ! L43.Cd2 22.378ppm OR ( resid 237 and name CG ) ( resid 343 and name CD2 ) !cluster number c= 12 size 10 assign ( resid 140 and name CD1 ) ! L40.Cd1 25.040ppm ( resid 132 and name CG2 ) ! I32.Cg2 17.107ppm 4.09496 3.5 3 ! intensity= 5089915 OR ( resid 140 and name CD1 ) ( resid 332 and name CG2 ) OR ( resid 140 and name CD1 ) ! L40.Cd1 25.040ppm ( resid 133 and name CG2 ) ! I33.Cg2 17.107ppm OR ( resid 140 and name CD1 ) ( resid 333 and name CG2 ) OR ( resid 140 and name CD1 ) ! L40.Cd1 25.040ppm ( resid 239 and name CG2 ) ! I39"Cg2 17.107ppm OR ( resid 140 and name CD1 ) ( resid 439 and name CG2 ) OR ( resid 140 and name CD1 ) ! L40.Cd1 25.040ppm ( resid 242 and name CG2 ) ! I42"Cg2 17.107ppm OR ( resid 140 and name CD1 ) ( resid 442 and name CG2 ) OR ( resid 140 and name CD1 ) ! L40.Cd1 25.040ppm ( resid 151 and name CG2 ) ! I51.Cg2 17.107ppm OR ( resid 140 and name CD1 ) ( resid 351 and name CG2 ) OR ( resid 149 and name CG ) ! K49.Cg 25.040ppm ( resid 132 and name CG2 ) ! I32.Cg2 17.107ppm OR ( resid 149 and name CG ) ( resid 332 and name CG2 ) OR ( resid 149 and name CG ) ! K49.Cg 25.040ppm ( resid 133 and name CG2 ) ! I33.Cg2 17.107ppm OR ( resid 149 and name CG ) ( resid 333 and name CG2 ) OR ( resid 149 and name CG ) ! K49.Cg 25.040ppm ( resid 239 and name CG2 ) ! I39"Cg2 17.107ppm OR ( resid 149 and name CG ) ( resid 439 and name CG2 ) OR ( resid 149 and name CG ) ! K49.Cg 25.040ppm ( resid 242 and name CG2 ) ! I42"Cg2 17.107ppm OR ( resid 149 and name CG ) ( resid 442 and name CG2 ) OR ( resid 149 and name CG ) ! K49.Cg 25.040ppm ( resid 151 and name CG2 ) ! I51.Cg2 17.107ppm OR ( resid 149 and name CG ) ( resid 351 and name CG2 ) !cluster number c= 13 size 10 assign ( resid 143 and name C ) ! L43.Co 180.201ppm ( resid 132 and name CG2 ) ! I32.Cg2 17.120ppm 4.44227 3.5 3 ! intensity= 3123070 OR ( resid 143 and name C ) ( resid 332 and name CG2 ) OR ( resid 143 and name C ) ! L43.Co 180.201ppm ( resid 133 and name CG2 ) ! I33.Cg2 17.120ppm OR ( resid 143 and name C ) ( resid 333 and name CG2 ) OR ( resid 143 and name C ) ! L43.Co 180.201ppm ( resid 239 and name CG2 ) ! I39"Cg2 17.120ppm OR ( resid 143 and name C ) ( resid 439 and name CG2 ) OR ( resid 143 and name C ) ! L43.Co 180.201ppm ( resid 242 and name CG2 ) ! I42"Cg2 17.120ppm OR ( resid 143 and name C ) ( resid 442 and name CG2 ) OR ( resid 143 and name C ) ! L43.Co 180.201ppm ( resid 151 and name CG2 ) ! I51.Cg2 17.120ppm OR ( resid 143 and name C ) ( resid 351 and name CG2 ) OR ( resid 144 and name CG ) ! D44.Cg 180.201ppm ( resid 132 and name CG2 ) ! I32.Cg2 17.120ppm OR ( resid 144 and name CG ) ( resid 332 and name CG2 ) OR ( resid 144 and name CG ) ! D44.Cg 180.201ppm ( resid 133 and name CG2 ) ! I33.Cg2 17.120ppm OR ( resid 144 and name CG ) ( resid 333 and name CG2 ) OR ( resid 144 and name CG ) ! D44.Cg 180.201ppm ( resid 239 and name CG2 ) ! I39"Cg2 17.120ppm OR ( resid 144 and name CG ) ( resid 439 and name CG2 ) OR ( resid 144 and name CG ) ! D44.Cg 180.201ppm ( resid 242 and name CG2 ) ! I42"Cg2 17.120ppm OR ( resid 144 and name CG ) ( resid 442 and name CG2 ) OR ( resid 144 and name CG ) ! D44.Cg 180.201ppm ( resid 151 and name CG2 ) ! I51.Cg2 17.120ppm OR ( resid 144 and name CG ) ( resid 351 and name CG2 ) !cluster number c= 14 size 9 assign ( resid 227 and name CG1 ) ! V27"Cg1 21.553ppm ( resid 133 and name CA ) ! I33.Ca 64.189ppm 4.20552 3.5 3 ! intensity= 4338010 OR ( resid 227 and name CG1 ) ( resid 333 and name CA ) OR ( resid 227 and name CG1 ) ! V27"Cg1 21.553ppm ( resid 135 and name CA ) ! I35.Ca 64.189ppm OR ( resid 227 and name CG1 ) ( resid 335 and name CA ) OR ( resid 227 and name CG1 ) ! V27"Cg1 21.553ppm ( resid 142 and name CA ) ! I42.Ca 64.189ppm OR ( resid 227 and name CG1 ) ( resid 342 and name CA ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.553ppm ( resid 133 and name CA ) ! I33.Ca 64.189ppm OR ( resid 127 and name CG1 ) ( resid 333 and name CA ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.553ppm ( resid 135 and name CA ) ! I35.Ca 64.189ppm OR ( resid 127 and name CG1 ) ( resid 335 and name CA ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.553ppm ( resid 142 and name CA ) ! I42.Ca 64.189ppm OR ( resid 127 and name CG1 ) ( resid 342 and name CA ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.553ppm ( resid 133 and name CA ) ! I33.Ca 64.189ppm OR ( resid 228 and name CG2 ) ( resid 333 and name CA ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.553ppm ( resid 135 and name CA ) ! I35.Ca 64.189ppm OR ( resid 228 and name CG2 ) ( resid 335 and name CA ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.553ppm ( resid 142 and name CA ) ! I42.Ca 64.189ppm OR ( resid 228 and name CG2 ) ( resid 342 and name CA ) !cluster number c= 15 size 9 assign ( resid 133 and name CA ) ! I33.Ca 64.221ppm ( resid 227 and name CG1 ) ! V27"Cg1 21.498ppm 4.53703 3.5 3 ! intensity= 2751586 OR ( resid 133 and name CA ) ( resid 427 and name CG1 ) OR ( resid 133 and name CA ) ! I33.Ca 64.221ppm ( resid 127 and name CG1 ) ! V27.Cg1 21.498ppm OR ( resid 133 and name CA ) ( resid 327 and name CG1 ) OR ( resid 133 and name CA ) ! I33.Ca 64.221ppm ( resid 228 and name CG2 ) ! V28"Cg2 21.498ppm OR ( resid 133 and name CA ) ( resid 428 and name CG2 ) OR ( resid 135 and name CA ) ! I35.Ca 64.221ppm ( resid 227 and name CG1 ) ! V27"Cg1 21.498ppm OR ( resid 135 and name CA ) ( resid 427 and name CG1 ) OR ( resid 135 and name CA ) ! I35.Ca 64.221ppm ( resid 127 and name CG1 ) ! V27.Cg1 21.498ppm OR ( resid 135 and name CA ) ( resid 327 and name CG1 ) OR ( resid 135 and name CA ) ! I35.Ca 64.221ppm ( resid 228 and name CG2 ) ! V28"Cg2 21.498ppm OR ( resid 135 and name CA ) ( resid 428 and name CG2 ) OR ( resid 142 and name CA ) ! I42.Ca 64.221ppm ( resid 227 and name CG1 ) ! V27"Cg1 21.498ppm OR ( resid 142 and name CA ) ( resid 427 and name CG1 ) OR ( resid 142 and name CA ) ! I42.Ca 64.221ppm ( resid 127 and name CG1 ) ! V27.Cg1 21.498ppm OR ( resid 142 and name CA ) ( resid 327 and name CG1 ) OR ( resid 142 and name CA ) ! I42.Ca 64.221ppm ( resid 228 and name CG2 ) ! V28"Cg2 21.498ppm OR ( resid 142 and name CA ) ( resid 428 and name CG2 ) !cluster number c= 16 size 8 assign ( resid 128 and name CG2 ) ! V28.Cg2 21.977ppm ( resid 133 and name C ) ! I33.Co 175.440ppm 4.09578 3.5 3 ! intensity= 5083873 OR ( resid 128 and name CG2 ) ( resid 333 and name C ) OR ( resid 128 and name CG2 ) ! V28.Cg2 21.977ppm ( resid 137 and name C ) ! H37.Co 175.440ppm OR ( resid 128 and name CG2 ) ( resid 337 and name C ) OR ( resid 128 and name CG2 ) ! V28.Cg2 21.977ppm ( resid 147 and name C ) ! F47.Co 175.440ppm OR ( resid 128 and name CG2 ) ( resid 347 and name C ) OR ( resid 128 and name CG2 ) ! V28.Cg2 21.977ppm ( resid 149 and name C ) ! K49.Co 175.440ppm OR ( resid 128 and name CG2 ) ( resid 349 and name C ) OR ( resid 238 and name CD2 ) ! L38"Cd2 21.977ppm ( resid 133 and name C ) ! I33.Co 175.440ppm OR ( resid 238 and name CD2 ) ( resid 333 and name C ) OR ( resid 238 and name CD2 ) ! L38"Cd2 21.977ppm ( resid 137 and name C ) ! H37.Co 175.440ppm OR ( resid 238 and name CD2 ) ( resid 337 and name C ) OR ( resid 238 and name CD2 ) ! L38"Cd2 21.977ppm ( resid 147 and name C ) ! F47.Co 175.440ppm OR ( resid 238 and name CD2 ) ( resid 347 and name C ) OR ( resid 238 and name CD2 ) ! L38"Cd2 21.977ppm ( resid 149 and name C ) ! K49.Co 175.440ppm OR ( resid 238 and name CD2 ) ( resid 349 and name C ) !cluster number c= 17 size 8 assign ( resid 233 and name CG2 ) ! I33"Cg2 19.670ppm ( resid 133 and name C ) ! I33.Co 175.471ppm 3.61799 3.5 3 ! intensity= 10700557 OR ( resid 233 and name CG2 ) ( resid 333 and name C ) OR ( resid 233 and name CG2 ) ! I33"Cg2 19.670ppm ( resid 137 and name C ) ! H37.Co 175.471ppm OR ( resid 233 and name CG2 ) ( resid 337 and name C ) OR ( resid 233 and name CG2 ) ! I33"Cg2 19.670ppm ( resid 147 and name C ) ! F47.Co 175.471ppm OR ( resid 233 and name CG2 ) ( resid 347 and name C ) OR ( resid 233 and name CG2 ) ! I33"Cg2 19.670ppm ( resid 149 and name C ) ! K49.Co 175.471ppm OR ( resid 233 and name CG2 ) ( resid 349 and name C ) OR ( resid 139 and name CG2 ) ! I39.Cg2 19.670ppm ( resid 133 and name C ) ! I33.Co 175.471ppm OR ( resid 139 and name CG2 ) ( resid 333 and name C ) OR ( resid 139 and name CG2 ) ! I39.Cg2 19.670ppm ( resid 137 and name C ) ! H37.Co 175.471ppm OR ( resid 139 and name CG2 ) ( resid 337 and name C ) OR ( resid 139 and name CG2 ) ! I39.Cg2 19.670ppm ( resid 147 and name C ) ! F47.Co 175.471ppm OR ( resid 139 and name CG2 ) ( resid 347 and name C ) OR ( resid 139 and name CG2 ) ! I39.Cg2 19.670ppm ( resid 149 and name C ) ! K49.Co 175.471ppm OR ( resid 139 and name CG2 ) ( resid 349 and name C ) !cluster number c= 18 size 8 assign ( resid 133 and name C ) ! I33.Co 175.504ppm ( resid 128 and name CG2 ) ! V28.Cg2 21.901ppm 4.43865 3.5 3 ! intensity= 3138396 OR ( resid 133 and name C ) ( resid 328 and name CG2 ) OR ( resid 133 and name C ) ! I33.Co 175.504ppm ( resid 238 and name CD2 ) ! L38"Cd2 21.901ppm OR ( resid 133 and name C ) ( resid 438 and name CD2 ) OR ( resid 137 and name C ) ! H37.Co 175.504ppm ( resid 128 and name CG2 ) ! V28.Cg2 21.901ppm OR ( resid 137 and name C ) ( resid 328 and name CG2 ) OR ( resid 137 and name C ) ! H37.Co 175.504ppm ( resid 238 and name CD2 ) ! L38"Cd2 21.901ppm OR ( resid 137 and name C ) ( resid 438 and name CD2 ) OR ( resid 147 and name C ) ! F47.Co 175.504ppm ( resid 128 and name CG2 ) ! V28.Cg2 21.901ppm OR ( resid 147 and name C ) ( resid 328 and name CG2 ) OR ( resid 147 and name C ) ! F47.Co 175.504ppm ( resid 238 and name CD2 ) ! L38"Cd2 21.901ppm OR ( resid 147 and name C ) ( resid 438 and name CD2 ) OR ( resid 149 and name C ) ! K49.Co 175.504ppm ( resid 128 and name CG2 ) ! V28.Cg2 21.901ppm OR ( resid 149 and name C ) ( resid 328 and name CG2 ) OR ( resid 149 and name C ) ! K49.Co 175.504ppm ( resid 238 and name CD2 ) ! L38"Cd2 21.901ppm OR ( resid 149 and name C ) ( resid 438 and name CD2 ) !cluster number c= 19 size 8 assign ( resid 235 and name CG2 ) ! I35"Cg2 17.990ppm ( resid 133 and name C ) ! I33.Co 175.426ppm 3.54835 3.5 3 ! intensity= 12024085 OR ( resid 235 and name CG2 ) ( resid 333 and name C ) OR ( resid 235 and name CG2 ) ! I35"Cg2 17.990ppm ( resid 137 and name C ) ! H37.Co 175.426ppm OR ( resid 235 and name CG2 ) ( resid 337 and name C ) OR ( resid 235 and name CG2 ) ! I35"Cg2 17.990ppm ( resid 147 and name C ) ! F47.Co 175.426ppm OR ( resid 235 and name CG2 ) ( resid 347 and name C ) OR ( resid 235 and name CG2 ) ! I35"Cg2 17.990ppm ( resid 149 and name C ) ! K49.Co 175.426ppm OR ( resid 235 and name CG2 ) ( resid 349 and name C ) OR ( resid 135 and name CG2 ) ! I35.Cg2 17.990ppm ( resid 133 and name C ) ! I33.Co 175.426ppm OR ( resid 135 and name CG2 ) ( resid 333 and name C ) OR ( resid 135 and name CG2 ) ! I35.Cg2 17.990ppm ( resid 137 and name C ) ! H37.Co 175.426ppm OR ( resid 135 and name CG2 ) ( resid 337 and name C ) OR ( resid 135 and name CG2 ) ! I35.Cg2 17.990ppm ( resid 147 and name C ) ! F47.Co 175.426ppm OR ( resid 135 and name CG2 ) ( resid 347 and name C ) OR ( resid 135 and name CG2 ) ! I35.Cg2 17.990ppm ( resid 149 and name C ) ! K49.Co 175.426ppm OR ( resid 135 and name CG2 ) ( resid 349 and name C ) !cluster number c= 20 size 6 assign ( resid 227 and name CG1 ) ! V27"Cg1 21.544ppm ( resid 132 and name CA ) ! I32.Ca 61.129ppm 4.74338 3.5 3 ! intensity= 2107103 OR ( resid 227 and name CG1 ) ( resid 332 and name CA ) OR ( resid 227 and name CG1 ) ! V27"Cg1 21.544ppm ( resid 148 and name CA ) ! F48.Ca 61.129ppm OR ( resid 227 and name CG1 ) ( resid 348 and name CA ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.544ppm ( resid 132 and name CA ) ! I32.Ca 61.129ppm OR ( resid 127 and name CG1 ) ( resid 332 and name CA ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.544ppm ( resid 148 and name CA ) ! F48.Ca 61.129ppm OR ( resid 127 and name CG1 ) ( resid 348 and name CA ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.544ppm ( resid 132 and name CA ) ! I32.Ca 61.129ppm OR ( resid 228 and name CG2 ) ( resid 332 and name CA ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.544ppm ( resid 148 and name CA ) ! F48.Ca 61.129ppm OR ( resid 228 and name CG2 ) ( resid 348 and name CA ) !cluster number c= 24 size 6 assign ( resid 228 and name CA ) ! V28"Ca 65.615ppm ( resid 130 and name CB ) ! A30.Cb 18.548ppm 4.29307 3.5 3 ! intensity= 3833582 OR ( resid 228 and name CA ) ( resid 330 and name CB ) OR ( resid 228 and name CA ) ! V28"Ca 65.624ppm ( resid 142 and name CG2 ) ! I42.Cg2 18.567ppm OR ( resid 228 and name CA ) ( resid 342 and name CG2 ) OR ( resid 232 and name CA ) ! I32"Ca 65.615ppm ( resid 130 and name CB ) ! A30.Cb 18.565ppm OR ( resid 232 and name CA ) ( resid 330 and name CB ) OR ( resid 232 and name CA ) ! I32"Ca 65.620ppm ( resid 142 and name CG2 ) ! I42.Cg2 18.557ppm OR ( resid 232 and name CA ) ( resid 342 and name CG2 ) OR ( resid 239 and name CA ) ! I39"Ca 65.614ppm ( resid 130 and name CB ) ! A30.Cb 18.548ppm OR ( resid 239 and name CA ) ( resid 330 and name CB ) OR ( resid 239 and name CA ) ! I39"Ca 65.621ppm ( resid 142 and name CG2 ) ! I42.Cg2 18.556ppm OR ( resid 239 and name CA ) ( resid 342 and name CG2 ) !cluster number c= 25 size 6 assign ( resid 128 and name CG2 ) ! V28.Cg2 21.917ppm ( resid 230 and name CB ) ! A30"Cb 18.447ppm 3.78646 3.5 3 ! intensity= 8143485 OR ( resid 128 and name CG2 ) ( resid 430 and name CB ) OR ( resid 128 and name CG2 ) ! V28.Cg2 21.917ppm ( resid 130 and name CB ) ! A30.Cb 18.447ppm OR ( resid 128 and name CG2 ) ( resid 330 and name CB ) OR ( resid 128 and name CG2 ) ! V28.Cg2 21.917ppm ( resid 142 and name CG2 ) ! I42.Cg2 18.447ppm OR ( resid 128 and name CG2 ) ( resid 342 and name CG2 ) OR ( resid 238 and name CD2 ) ! nL38"Cd2 21.917ppm ( resid 230 and name CB ) ! A30"Cb 18.447ppm OR ( resid 238 and name CD2 ) ( resid 430 and name CB ) OR ( resid 238 and name CD2 ) ! L38"Cd2 21.917ppm ( resid 130 and name CB ) ! A30.Cb 18.447ppm OR ( resid 238 and name CD2 ) ( resid 330 and name CB ) OR ( resid 238 and name CD2 ) ! L38"Cd2 21.917ppm ( resid 142 and name CG2 ) ! I42.Cg2 18.447ppm OR ( resid 238 and name CD2 ) ( resid 342 and name CG2 ) !cluster number c= 26 size 6 assign ( resid 128 and name CG2 ) ! V28.Cg2 21.901ppm ( resid 133 and name CA ) ! I33.Ca 64.286ppm 5.12213 3.5 3 ! intensity= 1328943 OR ( resid 128 and name CG2 ) ( resid 333 and name CA ) OR ( resid 128 and name CG2 ) ! V28.Cg2 21.901ppm ( resid 135 and name CA ) ! I35.Ca 64.286ppm OR ( resid 128 and name CG2 ) ( resid 335 and name CA ) OR ( resid 128 and name CG2 ) ! V28.Cg2 21.901ppm ( resid 142 and name CA ) ! I42.Ca 64.286ppm OR ( resid 128 and name CG2 ) ( resid 342 and name CA ) OR ( resid 238 and name CD2 ) ! L38"Cd2 21.901ppm ( resid 133 and name CA ) ! I33.Ca 64.286ppm OR ( resid 238 and name CD2 ) ( resid 333 and name CA ) OR ( resid 238 and name CD2 ) ! L38"Cd2 21.901ppm ( resid 135 and name CA ) ! I35.Ca 64.286ppm OR ( resid 238 and name CD2 ) ( resid 335 and name CA ) OR ( resid 238 and name CD2 ) ! L38"Cd2 21.901ppm ( resid 142 and name CA ) ! I42.Ca 64.286ppm OR ( resid 238 and name CD2 ) ( resid 342 and name CA ) !cluster number c= 27 size 6 assign ( resid 230 and name CB ) ! A30"Cb 18.538ppm ( resid 128 and name CG2 ) ! V28.Cg2 21.792ppm 3.75393 3.5 3 ! intensity= 8576250 OR ( resid 230 and name CB ) ( resid 328 and name CG2 ) OR ( resid 230 and name CB ) ! nA30"Cb 18.538ppm ( resid 238 and name CD2 ) ! L38"Cd2 21.792ppm OR ( resid 230 and name CB ) ( resid 438 and name CD2 ) OR ( resid 130 and name CB ) ! A30.Cb 18.538ppm ( resid 128 and name CG2 ) ! V28.Cg2 21.792ppm OR ( resid 130 and name CB ) ( resid 328 and name CG2 ) OR ( resid 130 and name CB ) ! A30.Cb 18.538ppm ( resid 238 and name CD2 ) ! L38"Cd2 21.792ppm OR ( resid 130 and name CB ) ( resid 438 and name CD2 ) OR ( resid 142 and name CG2 ) ! I42.Cg2 18.538ppm ( resid 128 and name CG2 ) ! V28.Cg2 21.792ppm OR ( resid 142 and name CG2 ) ( resid 328 and name CG2 ) OR ( resid 142 and name CG2 ) ! I42.Cg2 18.538ppm ( resid 238 and name CD2 ) ! L38"Cd2 21.792ppm OR ( resid 142 and name CG2 ) ( resid 438 and name CD2 ) !cluster number c= 28 size 6 !added -0.5 Angstrom because was violating by 0.282 assign ( resid 230 and name CB ) ! nA30"Cb 18.548ppm ( resid 236 and name CD2 ) ! L36"Cd2 24.285ppm 4.06457 3.5 3.5 ! intensity= 5322563 OR ( resid 230 and name CB ) ( resid 436 and name CD2 ) OR ( resid 230 and name CB ) ! A30"Cb 18.548ppm ( resid 140 and name CD2 ) ! L40.Cd2 24.285ppm OR ( resid 230 and name CB ) ( resid 340 and name CD2 ) OR ( resid 130 and name CB ) ! A30.Cb 18.548ppm ( resid 236 and name CD2 ) ! L36"Cd2 24.285ppm OR ( resid 130 and name CB ) ( resid 436 and name CD2 ) OR ( resid 130 and name CB ) ! A30.Cb 18.548ppm ( resid 140 and name CD2 ) ! L40.Cd2 24.285ppm OR ( resid 130 and name CB ) ( resid 340 and name CD2 ) OR ( resid 142 and name CG2 ) ! I42.Cg2 18.548ppm ( resid 236 and name CD2 ) ! L36"Cd2 24.285ppm OR ( resid 142 and name CG2 ) ( resid 436 and name CD2 ) OR ( resid 142 and name CG2 ) ! I42.Cg2 18.548ppm ( resid 140 and name CD2 ) ! L40.Cd2 24.285ppm OR ( resid 142 and name CG2 ) ( resid 340 and name CD2 ) !cluster number c= 29 size 6 assign ( resid 136 and name CD1 ) ! L36.Cd1 26.107ppm ( resid 230 and name CB ) ! A30"Cb 18.599ppm 4.15818 3.5 3 ! intensity= 4642932 OR ( resid 136 and name CD1 ) ( resid 430 and name CB ) OR ( resid 136 and name CD1 ) ! L36.Cd1 26.107ppm ( resid 130 and name CB ) ! A30.Cb 18.599ppm OR ( resid 136 and name CD1 ) ( resid 330 and name CB ) OR ( resid 136 and name CD1 ) ! L36.Cd1 26.107ppm ( resid 142 and name CG2 ) ! I42.Cg2 18.599ppm OR ( resid 136 and name CD1 ) ( resid 342 and name CG2 ) OR ( resid 238 and name CD1 ) ! nL38"Cd1 26.107ppm ( resid 230 and name CB ) ! A30"Cb 18.599ppm OR ( resid 238 and name CD1 ) ( resid 430 and name CB ) OR ( resid 238 and name CD1 ) ! L38"Cd1 26.107ppm ( resid 130 and name CB ) ! A30.Cb 18.599ppm OR ( resid 238 and name CD1 ) ( resid 330 and name CB ) OR ( resid 238 and name CD1 ) ! L38"Cd1 26.107ppm ( resid 142 and name CG2 ) ! I42.Cg2 18.599ppm OR ( resid 238 and name CD1 ) ( resid 342 and name CG2 ) !cluster number c= 31 size 6 assign ( resid 137 and name C ) ! H37.Co 175.602ppm ( resid 233 and name CG2 ) ! I33"Cg2 19.618ppm 3.82767 3.5 3 ! intensity= 7631373 OR ( resid 137 and name C ) ( resid 433 and name CG2 ) OR ( resid 137 and name C ) ! H37.Co 175.593ppm ( resid 139 and name CG2 ) ! I39.Cg2 19.625ppm OR ( resid 137 and name C ) ( resid 339 and name CG2 ) OR ( resid 147 and name C ) ! F47.Co 175.609ppm ( resid 233 and name CG2 ) ! I33"Cg2 19.625ppm OR ( resid 147 and name C ) ( resid 433 and name CG2 ) OR ( resid 147 and name C ) ! F47.Co 175.598ppm ( resid 139 and name CG2 ) ! I39.Cg2 19.616ppm OR ( resid 147 and name C ) ( resid 339 and name CG2 ) OR ( resid 149 and name C ) ! K49.Co 175.590ppm ( resid 233 and name CG2 ) ! I33"Cg2 19.621ppm OR ( resid 149 and name C ) ( resid 433 and name CG2 ) OR ( resid 149 and name C ) ! K49.Co 175.592ppm ( resid 139 and name CG2 ) ! I39.Cg2 19.630ppm OR ( resid 149 and name C ) ( resid 339 and name CG2 ) !cluster number c= 32 size 6 assign ( resid 137 and name C ) ! H37.Co 175.594ppm ( resid 235 and name CG2 ) ! I35"Cg2 17.948ppm 3.92341 3.5 3 ! intensity= 6580094 OR ( resid 137 and name C ) ( resid 435 and name CG2 ) OR ( resid 137 and name C ) ! H37.Co 175.594ppm ( resid 135 and name CG2 ) ! I35.Cg2 17.976ppm OR ( resid 137 and name C ) ( resid 335 and name CG2 ) OR ( resid 147 and name C ) ! F47.Co 175.633ppm ( resid 235 and name CG2 ) ! I35"Cg2 17.948ppm OR ( resid 147 and name C ) ( resid 435 and name CG2 ) OR ( resid 147 and name C ) ! F47.Co 175.633ppm ( resid 135 and name CG2 ) ! I35.Cg2 17.976ppm OR ( resid 147 and name C ) ( resid 335 and name CG2 ) OR ( resid 149 and name C ) ! K49.Co 175.611ppm ( resid 235 and name CG2 ) ! I35"Cg2 17.948ppm OR ( resid 149 and name C ) ( resid 435 and name CG2 ) OR ( resid 149 and name C ) ! K49.Co 175.611ppm ( resid 135 and name CG2 ) ! I35.Cg2 17.976ppm OR ( resid 149 and name C ) ( resid 335 and name CG2 ) !cluster number c= 34 size 6 assign ( resid 140 and name CD1 ) ! L40.Cd1 25.081ppm ( resid 133 and name CA ) ! I33.Ca 64.199ppm 4.77952 3.5 3 ! intensity= 2013281 OR ( resid 140 and name CD1 ) ( resid 333 and name CA ) OR ( resid 140 and name CD1 ) ! L40.Cd1 25.081ppm ( resid 135 and name CA ) ! I35.Ca 64.199ppm OR ( resid 140 and name CD1 ) ( resid 335 and name CA ) OR ( resid 140 and name CD1 ) ! L40.Cd1 25.081ppm ( resid 142 and name CA ) ! I42.Ca 64.199ppm OR ( resid 140 and name CD1 ) ( resid 342 and name CA ) OR ( resid 149 and name CG ) ! K49.Cg 25.081ppm ( resid 133 and name CA ) ! I33.Ca 64.199ppm OR ( resid 149 and name CG ) ( resid 333 and name CA ) OR ( resid 149 and name CG ) ! K49.Cg 25.081ppm ( resid 135 and name CA ) ! I35.Ca 64.199ppm OR ( resid 149 and name CG ) ( resid 335 and name CA ) OR ( resid 149 and name CG ) ! K49.Cg 25.081ppm ( resid 142 and name CA ) ! I42.Ca 64.199ppm OR ( resid 149 and name CG ) ( resid 342 and name CA ) !cluster number c= 36 size 5 assign ( resid 227 and name CG2 ) ! V27"Cg2 22.437ppm ( resid 237 and name CD2 ) ! H37"Cd2 117.172ppm 3.43279 3.5 3 ! intensity= 14666466 OR ( resid 227 and name CG2 ) ( resid 437 and name CD2 ) OR ( resid 228 and name CG1 ) ! V28"Cg1 22.437ppm ( resid 237 and name CD2 ) ! H37"Cd2 117.172ppm OR ( resid 228 and name CG1 ) ( resid 437 and name CD2 ) OR ( resid 128 and name CG1 ) ! V28.Cg1 22.437ppm ( resid 237 and name CD2 ) ! H37"Cd2 117.172ppm OR ( resid 128 and name CG1 ) ( resid 437 and name CD2 ) OR ( resid 138 and name CD2 ) ! L38.Cd2 22.437ppm ( resid 237 and name CD2 ) ! H37"Cd2 117.172ppm OR ( resid 138 and name CD2 ) ( resid 437 and name CD2 ) OR ( resid 143 and name CD2 ) ! L43.Cd2 22.437ppm ( resid 237 and name CD2 ) ! H37"Cd2 117.172ppm OR ( resid 143 and name CD2 ) ( resid 437 and name CD2 ) !cluster number c= 37 size 5 assign ( resid 227 and name CG2 ) ! nV27"Cg2 22.460ppm ( resid 241 and name CB ) ! W41"Cb 27.455ppm 4.04185 3.5 3 ! intensity= 5504620 OR ( resid 227 and name CG2 ) ( resid 441 and name CB ) OR ( resid 228 and name CG1 ) ! nV28"Cg1 22.460ppm ( resid 241 and name CB ) ! W41"Cb 27.455ppm OR ( resid 228 and name CG1 ) ( resid 441 and name CB ) OR ( resid 128 and name CG1 ) ! V28.Cg1 22.460ppm ( resid 241 and name CB ) ! W41"Cb 27.455ppm OR ( resid 128 and name CG1 ) ( resid 441 and name CB ) OR ( resid 138 and name CD2 ) ! L38.Cd2 22.460ppm ( resid 241 and name CB ) ! W41"Cb 27.455ppm OR ( resid 138 and name CD2 ) ( resid 441 and name CB ) OR ( resid 143 and name CD2 ) ! L43.Cd2 22.460ppm ( resid 241 and name CB ) ! W41"Cb 27.455ppm OR ( resid 143 and name CD2 ) ( resid 441 and name CB ) !cluster number c= 38 size 5 assign ( resid 231 and name CA ) ! N31"Ca 58.102ppm ( resid 135 and name CD1 ) ! I35.Cd1 12.636ppm 4.49693 3.5 3 ! intensity= 2902122 OR ( resid 231 and name CA ) ( resid 335 and name CD1 ) OR ( resid 236 and name CA ) ! L36"Ca 58.102ppm ( resid 135 and name CD1 ) ! I35.Cd1 12.636ppm OR ( resid 236 and name CA ) ( resid 335 and name CD1 ) OR ( resid 240 and name CA ) ! L40"Ca 58.102ppm ( resid 135 and name CD1 ) ! I35.Cd1 12.636ppm OR ( resid 240 and name CA ) ( resid 335 and name CD1 ) OR ( resid 243 and name CA ) ! L43"Ca 58.102ppm ( resid 135 and name CD1 ) ! I35.Cd1 12.636ppm OR ( resid 243 and name CA ) ( resid 335 and name CD1 ) OR ( resid 144 and name CA ) ! D44.Ca 58.102ppm ( resid 135 and name CD1 ) ! I35.Cd1 12.636ppm OR ( resid 144 and name CA ) ( resid 335 and name CD1 ) !cluster number c= 40 size 5 assign ( resid 135 and name CD1 ) ! I35.Cd1 12.673ppm ( resid 231 and name CA ) ! N31"Ca 58.074ppm 4.5954 3.5 3 ! intensity= 2548412 OR ( resid 135 and name CD1 ) ( resid 431 and name CA ) OR ( resid 135 and name CD1 ) ! I35.Cd1 12.673ppm ( resid 236 and name CA ) ! L36"Ca 58.074ppm OR ( resid 135 and name CD1 ) ( resid 436 and name CA ) OR ( resid 135 and name CD1 ) ! I35.Cd1 12.673ppm ( resid 240 and name CA ) ! L40"Ca 58.074ppm OR ( resid 135 and name CD1 ) ( resid 440 and name CA ) OR ( resid 135 and name CD1 ) ! I35.Cd1 12.673ppm ( resid 243 and name CA ) ! L43"Ca 58.074ppm OR ( resid 135 and name CD1 ) ( resid 443 and name CA ) OR ( resid 135 and name CD1 ) ! I35.Cd1 12.673ppm ( resid 144 and name CA ) ! D44.Ca 58.074ppm OR ( resid 135 and name CD1 ) ( resid 344 and name CA ) !cluster number c= 41 size 5 assign ( resid 237 and name CD2 ) ! H37"Cd2 117.230ppm ( resid 227 and name CG2 ) ! V27"Cg2 22.375ppm 3.63582 3.5 3 ! intensity= 10389578 OR ( resid 237 and name CD2 ) ( resid 427 and name CG2 ) OR ( resid 237 and name CD2 ) ! H37"Cd2 117.230ppm ( resid 228 and name CG1 ) ! V28"Cg1 22.375ppm OR ( resid 237 and name CD2 ) ( resid 428 and name CG1 ) OR ( resid 237 and name CD2 ) ! H37"Cd2 117.230ppm ( resid 128 and name CG1 ) ! V28.Cg1 22.375ppm OR ( resid 237 and name CD2 ) ( resid 328 and name CG1 ) OR ( resid 237 and name CD2 ) ! H37"Cd2 117.230ppm ( resid 138 and name CD2 ) ! L38.Cd2 22.375ppm OR ( resid 237 and name CD2 ) ( resid 338 and name CD2 ) OR ( resid 237 and name CD2 ) ! H37"Cd2 117.230ppm ( resid 143 and name CD2 ) ! L43.Cd2 22.375ppm OR ( resid 237 and name CD2 ) ( resid 343 and name CD2 ) !cluster number c= 42 size 5 assign ( resid 144 and name CG ) ! D44.Cg 180.178ppm ( resid 127 and name CA ) ! V27.Ca 65.969ppm 4.76241 3.5 3 ! intensity= 2057080 OR ( resid 144 and name CG ) ( resid 327 and name CA ) OR ( resid 144 and name CG ) ! D44.Cg 180.178ppm ( resid 233 and name CA ) ! I33"Ca 65.969ppm OR ( resid 144 and name CG ) ( resid 433 and name CA ) OR ( resid 144 and name CG ) ! D44.Cg 180.178ppm ( resid 235 and name CA ) ! I35"Ca 65.969ppm OR ( resid 144 and name CG ) ( resid 435 and name CA ) OR ( resid 144 and name CG ) ! D44.Cg 180.178ppm ( resid 242 and name CA ) ! I42"Ca 65.969ppm OR ( resid 144 and name CG ) ( resid 442 and name CA ) OR ( resid 144 and name CG ) ! D44.Cg 180.178ppm ( resid 151 and name CA ) ! I51.Ca 65.969ppm OR ( resid 144 and name CG ) ( resid 351 and name CA ) !cluster number c= 45 size 4 assign ( resid 131 and name CA ) ! N31.Ca 54.776ppm ( resid 133 and name C ) ! I33.Co 175.078ppm 3.7094 3.5 3 ! intensity= 9212728 OR ( resid 131 and name CA ) ( resid 333 and name C ) OR ( resid 131 and name CA ) ! N31.Ca 54.776ppm ( resid 137 and name C ) ! H37.Co 175.078ppm OR ( resid 131 and name CA ) ( resid 337 and name C ) OR ( resid 131 and name CA ) ! N31.Ca 54.776ppm ( resid 147 and name C ) ! F47.Co 175.078ppm OR ( resid 131 and name CA ) ( resid 347 and name C ) OR ( resid 131 and name CA ) ! N31.Ca 54.776ppm ( resid 149 and name C ) ! K49.Co 175.078ppm OR ( resid 131 and name CA ) ( resid 349 and name C ) !cluster number c= 48 size 4 assign ( resid 133 and name C ) ! I33.Co 175.557ppm ( resid 139 and name CD1 ) ! I39.Cd1 13.443ppm 4.76107 3.5 3 ! intensity= 2060556 OR ( resid 133 and name C ) ( resid 339 and name CD1 ) OR ( resid 137 and name C ) ! H37.Co 175.557ppm ( resid 139 and name CD1 ) ! I39.Cd1 13.443ppm OR ( resid 137 and name C ) ( resid 339 and name CD1 ) OR ( resid 147 and name C ) ! F47.Co 175.557ppm ( resid 139 and name CD1 ) ! I39.Cd1 13.443ppm OR ( resid 147 and name C ) ( resid 339 and name CD1 ) OR ( resid 149 and name C ) ! K49.Co 175.557ppm ( resid 139 and name CD1 ) ! I39.Cd1 13.443ppm OR ( resid 149 and name C ) ( resid 339 and name CD1 ) !cluster number c= 50 size 4 assign ( resid 139 and name CD1 ) ! I39.Cd1 13.496ppm ( resid 133 and name C ) ! I33.Co 175.410ppm 4.57011 3.5 3 ! intensity= 2634207 OR ( resid 139 and name CD1 ) ( resid 333 and name C ) OR ( resid 139 and name CD1 ) ! I39.Cd1 13.496ppm ( resid 137 and name C ) ! H37.Co 175.410ppm OR ( resid 139 and name CD1 ) ( resid 337 and name C ) OR ( resid 139 and name CD1 ) ! I39.Cd1 13.496ppm ( resid 147 and name C ) ! F47.Co 175.410ppm OR ( resid 139 and name CD1 ) ( resid 347 and name C ) OR ( resid 139 and name CD1 ) ! I39.Cd1 13.496ppm ( resid 149 and name C ) ! K49.Co 175.410ppm OR ( resid 139 and name CD1 ) ( resid 349 and name C ) !cluster number c= 51 size 3 assign ( resid 227 and name CG1 ) ! V27"Cg1 21.550ppm ( resid 135 and name CD1 ) ! I35.Cd1 12.664ppm 4.22654 3.5 3 ! intensity= 4210174 OR ( resid 227 and name CG1 ) ( resid 335 and name CD1 ) OR ( resid 127 and name CG1 ) ! V27.Cg1 21.550ppm ( resid 135 and name CD1 ) ! I35.Cd1 12.664ppm OR ( resid 127 and name CG1 ) ( resid 335 and name CD1 ) OR ( resid 228 and name CG2 ) ! V28"Cg2 21.550ppm ( resid 135 and name CD1 ) ! I35.Cd1 12.664ppm OR ( resid 228 and name CG2 ) ( resid 335 and name CD1 ) !cluster number c= 56 size 3 assign ( resid 228 and name CA ) ! nV28"Ca 65.624ppm ( resid 230 and name CB ) ! A30"Cb 18.708ppm 4.41011 3.5 3 ! intensity= 3262225 OR ( resid 228 and name CA ) ( resid 430 and name CB ) OR ( resid 232 and name CA ) ! nI32"Ca 65.625ppm ( resid 230 and name CB ) ! A30"Cb 18.709ppm OR ( resid 232 and name CA ) ( resid 430 and name CB ) OR ( resid 239 and name CA ) ! nI39"Ca 65.613ppm ( resid 230 and name CB ) ! A30"Cb 18.708ppm OR ( resid 239 and name CA ) ( resid 430 and name CB ) !cluster number c= 57 size 3 assign ( resid 230 and name CB ) ! A30"Cb 18.735ppm ( resid 135 and name CD1 ) ! I35.Cd1 12.662ppm 4.12477 3.5 3 ! intensity= 4873214 OR ( resid 230 and name CB ) ( resid 335 and name CD1 ) OR ( resid 130 and name CB ) ! A30.Cb 18.735ppm ( resid 135 and name CD1 ) ! I35.Cd1 12.662ppm OR ( resid 130 and name CB ) ( resid 335 and name CD1 ) OR ( resid 142 and name CG2 ) ! I42.Cg2 18.735ppm ( resid 135 and name CD1 ) ! I35.Cd1 12.662ppm OR ( resid 142 and name CG2 ) ( resid 335 and name CD1 ) !cluster number c= 60 size 3 assign ( resid 132 and name CA ) ! I32.Ca 61.173ppm ( resid 230 and name CB ) ! A30"Cb 18.504ppm 4.3524 3.5 3 ! intensity= 3530497 OR ( resid 132 and name CA ) ( resid 430 and name CB ) OR ( resid 132 and name CA ) ! I32.Ca 61.173ppm ( resid 130 and name CB ) ! A30.Cb 18.504ppm OR ( resid 132 and name CA ) ( resid 330 and name CB ) OR ( resid 132 and name CA ) ! I32.Ca 61.173ppm ( resid 142 and name CG2 ) ! I42.Cg2 18.504ppm OR ( resid 132 and name CA ) ( resid 342 and name CG2 ) !cluster number c= 62 size 3 assign ( resid 133 and name CG1 ) ! I33.Cg1 28.811ppm ( resid 231 and name CB ) ! N31"Cb 39.924ppm 4.68792 3.5 3 ! intensity= 2261156 OR ( resid 133 and name CG1 ) ( resid 431 and name CB ) OR ( resid 135 and name CG1 ) ! I35.Cg1 28.811ppm ( resid 231 and name CB ) ! N31"Cb 39.924ppm OR ( resid 135 and name CG1 ) ( resid 431 and name CB ) OR ( resid 142 and name CG1 ) ! I42.Cg1 28.811ppm ( resid 231 and name CB ) ! N31"Cb 39.924ppm OR ( resid 142 and name CG1 ) ( resid 431 and name CB ) !cluster number c= 63 size 3 assign ( resid 133 and name C ) ! I33.Co 175.065ppm ( resid 131 and name CB ) ! N31.Cb 40.609ppm 3.81015 3.5 3 ! intensity= 7844394 OR ( resid 133 and name C ) ( resid 331 and name CB ) OR ( resid 133 and name C ) ! I33.Co 175.065ppm ( resid 238 and name CB ) ! L38"Cb 40.609ppm OR ( resid 133 and name C ) ( resid 438 and name CB ) OR ( resid 133 and name C ) ! I33.Co 175.065ppm ( resid 240 and name CB ) ! L40"Cb 40.609ppm OR ( resid 133 and name C ) ( resid 440 and name CB ) !cluster number c= 64 size 3 assign ( resid 135 and name CD1 ) ! I35.Cd1 12.807ppm ( resid 227 and name CG1 ) ! V27"Cg1 21.503ppm 4.48878 3.5 3 ! intensity= 2933867 OR ( resid 135 and name CD1 ) ( resid 427 and name CG1 ) OR ( resid 135 and name CD1 ) ! I35.Cd1 12.807ppm ( resid 127 and name CG1 ) ! V27.Cg1 21.503ppm OR ( resid 135 and name CD1 ) ( resid 327 and name CG1 ) OR ( resid 135 and name CD1 ) ! I35.Cd1 12.807ppm ( resid 228 and name CG2 ) ! V28"Cg2 21.503ppm OR ( resid 135 and name CD1 ) ( resid 428 and name CG2 ) !cluster number c= 65 size 3 assign ( resid 135 and name CD1 ) ! I35.Cd1 12.650ppm ( resid 230 and name CB ) ! A30"Cb 18.646ppm 4.32191 3.5 3 ! intensity= 3682625 OR ( resid 135 and name CD1 ) ( resid 430 and name CB ) OR ( resid 135 and name CD1 ) ! I35.Cd1 12.650ppm ( resid 130 and name CB ) ! A30.Cb 18.646ppm OR ( resid 135 and name CD1 ) ( resid 330 and name CB ) OR ( resid 135 and name CD1 ) ! I35.Cd1 12.650ppm ( resid 142 and name CG2 ) ! I42.Cg2 18.646ppm OR ( resid 135 and name CD1 ) ( resid 342 and name CG2 ) !cluster number c= 68 size 3 assign ( resid 241 and name CB ) ! W41"Cb 27.561ppm ( resid 133 and name CA ) ! I33.Ca 64.195ppm 4.53115 3.5 3 ! intensity= 2773074 OR ( resid 241 and name CB ) ( resid 333 and name CA ) OR ( resid 241 and name CB ) ! W41"Cb 27.561ppm ( resid 135 and name CA ) ! I35.Ca 64.195ppm OR ( resid 241 and name CB ) ( resid 335 and name CA ) OR ( resid 241 and name CB ) ! W41"Cb 27.561ppm ( resid 142 and name CA ) ! I42.Ca 64.195ppm OR ( resid 241 and name CB ) ( resid 342 and name CA ) !cluster number c= 73 size 2 assign ( resid 128 and name CG2 ) ! V28.Cg2 21.959ppm ( resid 137 and name CE1 ) ! H37.Ce1 136.814ppm 2.66212 3.5 3 ! intensity= 67428160 OR ( resid 128 and name CG2 ) ( resid 337 and name CE1 ) OR ( resid 238 and name CD2 ) ! L38"Cd2 21.959ppm ( resid 137 and name CE1 ) ! H37.Ce1 136.814ppm OR ( resid 238 and name CD2 ) ( resid 337 and name CE1 ) !cluster number c= 74 size 2 assign ( resid 128 and name CG2 ) ! V28.Cg2 21.938ppm ( resid 137 and name CG ) ! H37.Cg 136.279ppm 4.45498 3.5 3 ! intensity= 3069973 OR ( resid 128 and name CG2 ) ( resid 337 and name CG ) OR ( resid 238 and name CD2 ) ! L38"Cd2 21.963ppm ( resid 137 and name CG ) ! H37.Cg 136.279ppm OR ( resid 238 and name CD2 ) ( resid 337 and name CG ) !cluster number c= 75 size 2 assign ( resid 128 and name CG2 ) ! V28.Cg2 21.978ppm ( resid 141 and name CB ) ! W41.Cb 28.066ppm 4.06404 3.5 3 ! intensity= 5326724 OR ( resid 128 and name CG2 ) ( resid 341 and name CB ) OR ( resid 238 and name CD2 ) ! L38"Cd2 21.978ppm ( resid 141 and name CB ) ! W41.Cb 28.066ppm OR ( resid 238 and name CD2 ) ( resid 341 and name CB ) !cluster number c= 76 size 2 assign ( resid 128 and name CG2 ) ! V28.Cg2 21.949ppm ( resid 141 and name CE3 ) ! W41.Ce3 119.690ppm 4.51793 3.5 3 ! intensity= 2822126 OR ( resid 128 and name CG2 ) ( resid 341 and name CE3 ) OR ( resid 238 and name CD2 ) ! L38"Cd2 21.949ppm ( resid 141 and name CE3 ) ! W41.Ce3 119.690ppm OR ( resid 238 and name CD2 ) ( resid 341 and name CE3 ) !cluster number c= 77 size 2 assign ( resid 130 and name CB ) ! A30.Cb 18.588ppm ( resid 132 and name CA ) ! I32.Ca 61.094ppm 4.09377 3.5 3 ! intensity= 5098825 OR ( resid 130 and name CB ) ( resid 332 and name CA ) OR ( resid 142 and name CG2 ) ! I42.Cg2 18.567ppm ( resid 132 and name CA ) ! I32.Ca 61.094ppm OR ( resid 142 and name CG2 ) ( resid 332 and name CA ) !cluster number c= 79 size 2 assign ( resid 133 and name C ) ! I33.Co 175.397ppm ( resid 235 and name CG2 ) ! I35"Cg2 17.948ppm 4.07904 3.5 3 ! intensity= 5210303 OR ( resid 133 and name C ) ( resid 435 and name CG2 ) OR ( resid 133 and name C ) ! I33.Co 175.397ppm ( resid 135 and name CG2 ) ! I35.Cg2 17.976ppm OR ( resid 133 and name C ) ( resid 335 and name CG2 ) !cluster number c= 80 size 2 assign ( resid 136 and name CD1 ) ! L36.Cd1 26.084ppm ( resid 141 and name CE3 ) ! W41.Ce3 119.697ppm 4.80509 3.5 3 ! intensity= 1949854 OR ( resid 136 and name CD1 ) ( resid 341 and name CE3 ) OR ( resid 238 and name CD1 ) ! L38"Cd1 26.047ppm ( resid 141 and name CE3 ) ! W41.Ce3 119.697ppm OR ( resid 238 and name CD1 ) ( resid 341 and name CE3 ) !cluster number c= 81 size 2 assign ( resid 136 and name CD1 ) ! L36.Cd1 26.084ppm ( resid 144 and name CB ) ! D44.Cb 42.724ppm 5.1814 3.5 3 ! intensity= 1240306 OR ( resid 136 and name CD1 ) ( resid 344 and name CB ) OR ( resid 238 and name CD1 ) ! L38"Cd1 26.047ppm ( resid 144 and name CB ) ! D44.Cb 42.724ppm OR ( resid 238 and name CD1 ) ( resid 344 and name CB ) !cluster number c= 83 size 2 assign ( resid 237 and name CE1 ) ! H37"Ce1 135.743ppm ( resid 137 and name CE1 ) ! H37.Ce1 136.848ppm 4.23693 3.5 3 ! intensity= 4148629 OR ( resid 237 and name CE1 ) ( resid 337 and name CE1 ) OR ( resid 237 and name CG ) ! H37"Cg 135.727ppm ( resid 137 and name CE1 ) ! H37.Ce1 136.856ppm OR ( resid 237 and name CG ) ( resid 337 and name CE1 ) !cluster number c= 84 size 2 assign ( resid 237 and name CE1 ) ! H37"Ce1 135.747ppm ( resid 141 and name CB ) ! W41.Cb 28.076ppm 4.07 3.5 3 ! intensity= 5280154 OR ( resid 237 and name CE1 ) ( resid 341 and name CB ) OR ( resid 237 and name CG ) ! H37"Cg 135.747ppm ( resid 141 and name CB ) ! W41.Cb 28.076ppm OR ( resid 237 and name CG ) ( resid 341 and name CB ) !cluster number c= 85 size 2 assign ( resid 237 and name CE1 ) ! H37"Ce1 135.689ppm ( resid 141 and name CD1 ) ! W41.Cd1 124.991ppm 4.73158 3.5 3 ! intensity= 2138809 OR ( resid 237 and name CE1 ) ( resid 341 and name CD1 ) OR ( resid 237 and name CG ) ! H37"Cg 135.689ppm ( resid 141 and name CD1 ) ! W41.Cd1 124.991ppm OR ( resid 237 and name CG ) ( resid 341 and name CD1 ) !cluster number c= 86 size 2 assign ( resid 137 and name CE1 ) ! H37.Ce1 136.865ppm ( resid 128 and name CG2 ) ! V28.Cg2 21.911ppm 2.78593 3.5 3 ! intensity= 51332104 OR ( resid 137 and name CE1 ) ( resid 328 and name CG2 ) OR ( resid 137 and name CE1 ) ! H37.Ce1 136.865ppm ( resid 238 and name CD2 ) ! L38"Cd2 21.911ppm OR ( resid 137 and name CE1 ) ( resid 438 and name CD2 ) !cluster number c= 87 size 2 assign ( resid 137 and name CE1 ) ! H37.Ce1 136.812ppm ( resid 237 and name CE1 ) ! H37"Ce1 135.680ppm 4.28217 3.5 3 ! intensity= 3892469 OR ( resid 137 and name CE1 ) ( resid 437 and name CE1 ) OR ( resid 137 and name CE1 ) ! H37.Ce1 136.804ppm ( resid 237 and name CG ) ! H37"Cg 135.664ppm OR ( resid 137 and name CE1 ) ( resid 437 and name CG ) !cluster number c= 88 size 2 assign ( resid 239 and name CD1 ) ! I39"Cd1 13.782ppm ( resid 140 and name CD1 ) ! L40.Cd1 24.971ppm 4.54216 3.5 3 ! intensity= 2732966 OR ( resid 239 and name CD1 ) ( resid 340 and name CD1 ) OR ( resid 151 and name CD1 ) ! I51.Cd1 13.782ppm ( resid 140 and name CD1 ) ! L40.Cd1 24.971ppm OR ( resid 151 and name CD1 ) ( resid 340 and name CD1 ) !cluster number c= 91 size 2 assign ( resid 241 and name CB ) ! nW41"Cb 27.492ppm ( resid 236 and name CD2 ) ! L36"Cd2 24.262ppm 3.66693 3.5 3 ! intensity= 9871712 OR ( resid 241 and name CB ) ( resid 436 and name CD2 ) OR ( resid 241 and name CB ) ! W41"Cb 27.492ppm ( resid 140 and name CD2 ) ! L40.Cd2 24.262ppm OR ( resid 241 and name CB ) ( resid 340 and name CD2 ) !cluster number c= 94 size 2 assign ( resid 141 and name CB ) ! W41.Cb 28.122ppm ( resid 237 and name CE1 ) ! H37"Ce1 135.658ppm 4.03247 3.5 3 ! intensity= 5581908 OR ( resid 141 and name CB ) ( resid 437 and name CE1 ) OR ( resid 141 and name CB ) ! W41.Cb 28.122ppm ( resid 237 and name CG ) ! H37"Cg 135.658ppm OR ( resid 141 and name CB ) ( resid 437 and name CG ) !cluster number c= 95 size 2 assign ( resid 141 and name CE3 ) ! W41.Ce3 119.697ppm ( resid 128 and name CG2 ) ! V28.Cg2 21.890ppm 4.84161 3.5 3 ! intensity= 1863247 OR ( resid 141 and name CE3 ) ( resid 328 and name CG2 ) OR ( resid 141 and name CE3 ) ! W41.Ce3 119.704ppm ( resid 238 and name CD2 ) ! L38"Cd2 21.879ppm OR ( resid 141 and name CE3 ) ( resid 438 and name CD2 ) !cluster number c= 97 size 1 assign ( resid 230 and name CB ) ! A30"Cb 18.756ppm ( resid 132 and name CA ) ! I32.Ca 61.094ppm 4.56036 3.5 3 ! intensity= 2668180 OR ( resid 230 and name CB ) ( resid 332 and name CA ) !cluster number c= 99 size 1 !added 1.0 A was violating by 0.3A assign ( resid 232 and name CG2 ) ! I32"Cg2 17.603ppm ( resid 135 and name CD1 ) ! I35.Cd1 12.679ppm 4.5043 3.5 4.0 ! intensity= 2873742 OR ( resid 232 and name CG2 ) ( resid 335 and name CD1 ) !cluster number c= 101 size 1 assign ( resid 137 and name CE1 ) ! H37.Ce1 136.968ppm ( resid 241 and name CB ) ! W41"Cb 27.518ppm 4.7182 3.5 3 ! intensity= 2175471 OR ( resid 137 and name CE1 ) ( resid 441 and name CB ) !cluster number c= 102 size 1 assign ( resid 137 and name CG ) ! H37.Cg 136.168ppm ( resid 237 and name CD2 ) ! H37"Cd2 117.188ppm 4.75059 3.5 3 ! intensity= 2087989 OR ( resid 137 and name CG ) ( resid 437 and name CD2 ) !cluster number c= 103 size 1 assign ( resid 241 and name CB ) ! W41"Cb 27.327ppm ( resid 137 and name CE1 ) ! H37.Ce1 136.848ppm 4.42948 3.5 3 ! intensity= 3177570 OR ( resid 241 and name CB ) ( resid 337 and name CE1 ) ! hchhch 8 ms of RFDR mixing !methyl constraints entered to the methyl carbon due to 1H dynamics assign (resid 232 and name Cd1) (resid 133 and name Cd1 or resid 333 and name Cd1) 6.5 4.0 0.50 assign (resid 238 and name Cd2) (resid 133 and name Cd1 or resid 333 and name Cd1) 6.5 4.0 0.50 assign (resid 139 and name Cd1) (resid 233 and name Cd1 or resid 433 and name Cd1) 6.5 4.0 0.50 assign (resid 239 and name Cd1) (resid 242 and name Cd1) 6.5 4.0 0.50 assign (resid 439 and name Cd1) (resid 442 and name Cd1) 6.5 4.0 0.50 assign (resid 140 and name Cd2) (resid 151 and name Cd1) 6.5 4.0 0.50 assign (resid 340 and name Cd2) (resid 351 and name Cd1) 6.5 4.0 0.50 assign (resid 135 and name Cd1) (resid 139 and name Cd1) 6.5 4.0 0.50 assign (resid 335 and name Cd1) (resid 339 and name Cd1) 6.5 4.0 0.50 ! inter-TEDOR assign (resid 234 and name N) (resid 138 and name Cd1 or resid 338 and name Cd1) 5.0 3.0 0.50 assign (resid 237 and name Ne2) (resid 338 and name Cd2 or resid 138 and name Cd2) 5.0 3.0 0.50 assign (resid 137 and name Ne2) (resid 438 and name Cd2 or resid 238 and name Cd2) 5.0 3.0 0.50 assign (resid 137 and name Ne2) (resid 438 and name Cd1 or resid 238 and name Cd1) 5.0 3.0 0.50 assign (resid 231 and name N) (resid 135 and name Cg2 or resid 335 and name Cg2) 5.0 3.0 0.50 assign (resid 231 and name N) (resid 135 and name Cd1 or resid 335 and name Cd1) 5.0 3.0 0.50 assign (resid 134 and name N) (resid 235 and name Cd1 or resid 435 and name Cd1) 5.0 3.0 0.50 assign (resid 231 and name Nd2) (resid 135 and name Cg2) 5.0 3.0 0.50 OR (resid 231 and name Nd2) (resid 335 and name Cg2) OR (resid 231 and name N) (resid 135 and name Cg2) OR (resid 231 and name N) (resid 335 and name Cg2) assign (resid 126 and name Cd1) (resid 129 and name N) 5.0 3.0 0.50 OR (resid 126 and name Cd1) (resid 329 and name N) OR (resid 126 and name Cd1) (resid 136 and name N) OR (resid 126 and name Cd1) (resid 336 and name N) OR (resid 126 and name Cd1) (resid 239 and name N) OR (resid 126 and name Cd1) (resid 439 and name N) OR (resid 126 and name Cd1) (resid 228 and name N) OR (resid 126 and name Cd1) (resid 428 and name N) OR (resid 126 and name Cd1) (resid 232 and name N) OR (resid 126 and name Cd1) (resid 432 and name N) OR (resid 126 and name Cd1) (resid 240 and name N) OR (resid 126 and name Cd1) (resid 440 and name N) OR (resid 126 and name Cd1) (resid 237 and name N) OR (resid 126 and name Cd1) (resid 437 and name N) OR (resid 126 and name Cd1) (resid 130 and name N) OR (resid 126 and name Cd1) (resid 330 and name N) OR (resid 226 and name Cd1) (resid 129 and name N) OR (resid 226 and name Cd1) (resid 329 and name N) OR (resid 226 and name Cd1) (resid 136 and name N) OR (resid 226 and name Cd1) (resid 336 and name N) OR (resid 226 and name Cd1) (resid 239 and name N) OR (resid 226 and name Cd1) (resid 439 and name N) OR (resid 226 and name Cd1) (resid 228 and name N) OR (resid 226 and name Cd1) (resid 428 and name N) OR (resid 226 and name Cd1) (resid 232 and name N) OR (resid 226 and name Cd1) (resid 432 and name N) OR (resid 226 and name Cd1) (resid 240 and name N) OR (resid 226 and name Cd1) (resid 440 and name N) OR (resid 226 and name Cd1) (resid 237 and name N) OR (resid 226 and name Cd1) (resid 437 and name N) OR (resid 226 and name Cd1) (resid 130 and name N) OR (resid 226 and name Cd1) (resid 330 and name N) OR (resid 145 and name Cg) (resid 129 and name N) OR (resid 145 and name Cg) (resid 329 and name N) OR (resid 145 and name Cg) (resid 136 and name N) OR (resid 145 and name Cg) (resid 336 and name N) OR (resid 145 and name Cg) (resid 239 and name N) OR (resid 145 and name Cg) (resid 439 and name N) OR (resid 145 and name Cg) (resid 228 and name N) OR (resid 145 and name Cg) (resid 428 and name N) OR (resid 145 and name Cg) (resid 232 and name N) OR (resid 145 and name Cg) (resid 432 and name N) OR (resid 145 and name Cg) (resid 240 and name N) OR (resid 145 and name Cg) (resid 440 and name N) OR (resid 145 and name Cg) (resid 237 and name N) OR (resid 145 and name Cg) (resid 437 and name N) OR (resid 145 and name Cg) (resid 130 and name N) OR (resid 145 and name Cg) (resid 330 and name N) OR (resid 245 and name Cg) (resid 129 and name N) OR (resid 245 and name Cg) (resid 329 and name N) OR (resid 245 and name Cg) (resid 136 and name N) OR (resid 245 and name Cg) (resid 336 and name N) OR (resid 245 and name Cg) (resid 239 and name N) OR (resid 245 and name Cg) (resid 439 and name N) OR (resid 245 and name Cg) (resid 228 and name N) OR (resid 245 and name Cg) (resid 428 and name N) OR (resid 245 and name Cg) (resid 232 and name N) OR (resid 245 and name Cg) (resid 432 and name N) OR (resid 245 and name Cg) (resid 240 and name N) OR (resid 245 and name Cg) (resid 440 and name N) OR (resid 245 and name Cg) (resid 237 and name N) OR (resid 245 and name Cg) (resid 437 and name N) OR (resid 245 and name Cg) (resid 130 and name N) OR (resid 245 and name Cg) (resid 330 and name N) OR (resid 238 and name Cd1) (resid 129 and name N) OR (resid 238 and name Cd1) (resid 329 and name N) OR (resid 238 and name Cd1) (resid 136 and name N) OR (resid 238 and name Cd1) (resid 336 and name N) OR (resid 238 and name Cd1) (resid 239 and name N) OR (resid 238 and name Cd1) (resid 439 and name N) OR (resid 238 and name Cd1) (resid 228 and name N) OR (resid 238 and name Cd1) (resid 428 and name N) OR (resid 238 and name Cd1) (resid 232 and name N) OR (resid 238 and name Cd1) (resid 432 and name N) OR (resid 238 and name Cd1) (resid 240 and name N) OR (resid 238 and name Cd1) (resid 440 and name N) OR (resid 238 and name Cd1) (resid 237 and name N) OR (resid 238 and name Cd1) (resid 437 and name N) OR (resid 238 and name Cd1) (resid 130 and name N) OR (resid 238 and name Cd1) (resid 330 and name N) OR (resid 136 and name Cd1) (resid 129 and name N) OR (resid 136 and name Cd1) (resid 329 and name N) OR (resid 136 and name Cd1) (resid 136 and name N) OR (resid 136 and name Cd1) (resid 336 and name N) OR (resid 136 and name Cd1) (resid 239 and name N) OR (resid 136 and name Cd1) (resid 439 and name N) OR (resid 136 and name Cd1) (resid 228 and name N) OR (resid 136 and name Cd1) (resid 428 and name N) OR (resid 136 and name Cd1) (resid 232 and name N) OR (resid 136 and name Cd1) (resid 432 and name N) OR (resid 136 and name Cd1) (resid 240 and name N) OR (resid 136 and name Cd1) (resid 440 and name N) OR (resid 136 and name Cd1) (resid 237 and name N) OR (resid 136 and name Cd1) (resid 437 and name N) OR (resid 136 and name Cd1) (resid 130 and name N) OR (resid 136 and name Cd1) (resid 330 and name N) assign (resid 138 and name Cd2) (resid 136 and name N) 5.0 3.0 0.50 OR (resid 138 and name Cd2) (resid 336 and name N) OR (resid 138 and name Cd2) (resid 239 and name N) OR (resid 138 and name Cd2) (resid 439 and name N) OR (resid 138 and name Cd2) (resid 228 and name N) OR (resid 138 and name Cd2) (resid 428 and name N) OR (resid 138 and name Cd2) (resid 232 and name N) OR (resid 138 and name Cd2) (resid 432 and name N) OR (resid 138 and name Cd2) (resid 240 and name N) OR (resid 138 and name Cd2) (resid 440 and name N) OR (resid 138 and name Cd2) (resid 237 and name N) OR (resid 138 and name Cd2) (resid 437 and name N) OR (resid 138 and name Cd2) (resid 130 and name N) OR (resid 138 and name Cd2) (resid 330 and name N) OR (resid 138 and name Cd2) (resid 227 and name N) OR (resid 138 and name Cd2) (resid 427 and name N) OR (resid 138 and name Cd2) (resid 337 and name N) OR (resid 138 and name Cd2) (resid 337 and name N) OR (resid 128 and name Cg1) (resid 136 and name N) OR (resid 128 and name Cg1) (resid 336 and name N) OR (resid 128 and name Cg1) (resid 239 and name N) OR (resid 128 and name Cg1) (resid 439 and name N) OR (resid 128 and name Cg1) (resid 228 and name N) OR (resid 128 and name Cg1) (resid 428 and name N) OR (resid 128 and name Cg1) (resid 232 and name N) OR (resid 128 and name Cg1) (resid 432 and name N) OR (resid 128 and name Cg1) (resid 240 and name N) OR (resid 128 and name Cg1) (resid 440 and name N) OR (resid 128 and name Cg1) (resid 237 and name N) OR (resid 128 and name Cg1) (resid 437 and name N) OR (resid 128 and name Cg1) (resid 130 and name N) OR (resid 128 and name Cg1) (resid 330 and name N) OR (resid 128 and name Cg1) (resid 227 and name N) OR (resid 128 and name Cg1) (resid 427 and name N) OR (resid 128 and name Cg1) (resid 337 and name N) OR (resid 128 and name Cg1) (resid 337 and name N) OR (resid 227 and name Cg2) (resid 136 and name N) OR (resid 227 and name Cg2) (resid 336 and name N) OR (resid 227 and name Cg2) (resid 239 and name N) OR (resid 227 and name Cg2) (resid 439 and name N) OR (resid 227 and name Cg2) (resid 228 and name N) OR (resid 227 and name Cg2) (resid 428 and name N) OR (resid 227 and name Cg2) (resid 232 and name N) OR (resid 227 and name Cg2) (resid 432 and name N) OR (resid 227 and name Cg2) (resid 240 and name N) OR (resid 227 and name Cg2) (resid 440 and name N) OR (resid 227 and name Cg2) (resid 237 and name N) OR (resid 227 and name Cg2) (resid 437 and name N) OR (resid 227 and name Cg2) (resid 130 and name N) OR (resid 227 and name Cg2) (resid 330 and name N) OR (resid 227 and name Cg2) (resid 227 and name N) OR (resid 227 and name Cg2) (resid 427 and name N) OR (resid 227 and name Cg2) (resid 337 and name N) OR (resid 227 and name Cg2) (resid 337 and name N) OR (resid 138 and name Cd2) (resid 136 and name N) OR (resid 138 and name Cd2) (resid 336 and name N) OR (resid 138 and name Cd2) (resid 239 and name N) OR (resid 138 and name Cd2) (resid 439 and name N) OR (resid 138 and name Cd2) (resid 228 and name N) OR (resid 138 and name Cd2) (resid 428 and name N) OR (resid 138 and name Cd2) (resid 232 and name N) OR (resid 138 and name Cd2) (resid 432 and name N) OR (resid 138 and name Cd2) (resid 240 and name N) OR (resid 138 and name Cd2) (resid 440 and name N) OR (resid 138 and name Cd2) (resid 237 and name N) OR (resid 138 and name Cd2) (resid 437 and name N) OR (resid 138 and name Cd2) (resid 130 and name N) OR (resid 138 and name Cd2) (resid 330 and name N) OR (resid 138 and name Cd2) (resid 227 and name N) OR (resid 138 and name Cd2) (resid 427 and name N) OR (resid 138 and name Cd2) (resid 337 and name N) OR (resid 138 and name Cd2) (resid 337 and name N) OR (resid 143 and name Cd2) (resid 136 and name N) OR (resid 143 and name Cd2) (resid 336 and name N) OR (resid 143 and name Cd2) (resid 239 and name N) OR (resid 143 and name Cd2) (resid 439 and name N) OR (resid 143 and name Cd2) (resid 228 and name N) OR (resid 143 and name Cd2) (resid 428 and name N) OR (resid 143 and name Cd2) (resid 232 and name N) OR (resid 143 and name Cd2) (resid 432 and name N) OR (resid 143 and name Cd2) (resid 240 and name N) OR (resid 143 and name Cd2) (resid 440 and name N) OR (resid 143 and name Cd2) (resid 237 and name N) OR (resid 143 and name Cd2) (resid 437 and name N) OR (resid 143 and name Cd2) (resid 130 and name N) OR (resid 143 and name Cd2) (resid 330 and name N) OR (resid 143 and name Cd2) (resid 227 and name N) OR (resid 143 and name Cd2) (resid 427 and name N) OR (resid 143 and name Cd2) (resid 337 and name N) OR (resid 143 and name Cd2) (resid 337 and name N) OR (resid 228 and name Cg1) (resid 136 and name N) OR (resid 228 and name Cg1) (resid 336 and name N) OR (resid 228 and name Cg1) (resid 239 and name N) OR (resid 228 and name Cg1) (resid 439 and name N) OR (resid 228 and name Cg1) (resid 228 and name N) OR (resid 228 and name Cg1) (resid 428 and name N) OR (resid 228 and name Cg1) (resid 232 and name N) OR (resid 228 and name Cg1) (resid 432 and name N) OR (resid 228 and name Cg1) (resid 240 and name N) OR (resid 228 and name Cg1) (resid 440 and name N) OR (resid 228 and name Cg1) (resid 237 and name N) OR (resid 228 and name Cg1) (resid 437 and name N) OR (resid 228 and name Cg1) (resid 130 and name N) OR (resid 228 and name Cg1) (resid 330 and name N) OR (resid 228 and name Cg1) (resid 227 and name N) OR (resid 228 and name Cg1) (resid 427 and name N) OR (resid 228 and name Cg1) (resid 337 and name N) OR (resid 228 and name Cg1) (resid 337 and name N) OR (resid 136 and name Cd2) (resid 136 and name N) OR (resid 136 and name Cd2) (resid 336 and name N) OR (resid 136 and name Cd2) (resid 239 and name N) OR (resid 136 and name Cd2) (resid 439 and name N) OR (resid 136 and name Cd2) (resid 228 and name N) OR (resid 136 and name Cd2) (resid 428 and name N) OR (resid 136 and name Cd2) (resid 232 and name N) OR (resid 136 and name Cd2) (resid 432 and name N) OR (resid 136 and name Cd2) (resid 240 and name N) OR (resid 136 and name Cd2) (resid 440 and name N) OR (resid 136 and name Cd2) (resid 237 and name N) OR (resid 136 and name Cd2) (resid 437 and name N) OR (resid 136 and name Cd2) (resid 130 and name N) OR (resid 136 and name Cd2) (resid 330 and name N) OR (resid 136 and name Cd2) (resid 227 and name N) OR (resid 136 and name Cd2) (resid 427 and name N) OR (resid 136 and name Cd2) (resid 337 and name N) OR (resid 136 and name Cd2) (resid 337 and name N)
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