NMR Restraints Grid
| |
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)
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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)
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OR (resid 136 and name Cd1)
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OR (resid 136 and name Cd1)
(resid 440 and name N)
OR (resid 136 and name Cd1)
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OR (resid 136 and name Cd1)
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OR (resid 136 and name Cd1)
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OR (resid 136 and name Cd1)
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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)
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OR (resid 143 and name Cd2)
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OR (resid 143 and name Cd2)
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OR (resid 143 and name Cd2)
(resid 228 and name N)
OR (resid 143 and name Cd2)
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OR (resid 143 and name Cd2)
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OR (resid 143 and name Cd2)
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OR (resid 143 and name Cd2)
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OR (resid 143 and name Cd2)
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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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