NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | position | program | type |
|
|
7660 |
1kul   |
4011 | cing | recoord | 1-original | 3 | XPLOR/CNS | dihedral angle |
!--------------------------------------------------------------------------
!
!Dihedral constraints
!
!phi restraints
!J >= 8.0, -120 +/- 40
!7.0 <= J < 8.0, -120 +/- 50
!J <= 5.5, -65 +/- 25
!
!unmarked J: from Pronto (used wherever possible/available)
!FN: Felix peak fitting using NOESY (asper3.mat)
!FT: Felix peak fitting using TOCSY (asper2.mat)
!
!unused J values: T511 5.89 (FT, can't fit properly), V517 6.60, L533 6.51 (FN, wk pk)
!S538 6.20 (FT), Q539 6.20 (FN), L540 6.55 (FN) (FT o/l), D542 6.21 (FN)
!E544 6.85 (FN), L551 6.45 (FN), Y556 6.95 (FN), S558 o/l can't measure
!Y564 6.08 (FN), T566 6.08, A571 6.43 (FN, lge err), E573 6.69 not reliable
!F575 6.42 (FN), I580 5.57, D585 6.53 (FN), E591 5.70 (FN), A603 ambig pk
!A609 6.68 (FN, o/l)/7.63 (FT, lge err), V611 can't measure (FN & FT o/l)
!
assign (resid 509 and name C) (resid 510 and name N)
(resid 510 and name CA) (resid 510 and name C) 1.0 -120.0 40.0 2 !T510 8.83 (FT) (not good fit)
assign (resid 512 and name C) (resid 513 and name N)
(resid 513 and name CA) (resid 513 and name C) 1.0 -65.0 25.0 2 !(T513) 2.45
assign (resid 513 and name C) (resid 514 and name N)
(resid 514 and name CA) (resid 514 and name C) 1.0 -120.0 40.0 2 !A514 8.24 (FN)
assign (resid 514 and name C) (resid 515 and name N)
(resid 515 and name CA) (resid 515 and name C) 1.0 -120.0 40.0 2 !V515 10.59
assign (resid 515 and name C) (resid 516 and name N)
(resid 516 and name CA) (resid 516 and name C) 1.0 -120.0 40.0 2 !A516 9.96 (FN)
assign (resid 517 and name C) (resid 518 and name N)
(resid 518 and name CA) (resid 518 and name C) 1.0 -65.0 25.0 2 !T518 4.56 (FN)
assign (resid 518 and name C) (resid 519 and name N)
(resid 519 and name CA) (resid 519 and name C) 1.0 -120.0 40.0 2 !F519 10.80
assign (resid 519 and name C) (resid 520 and name N)
(resid 520 and name CA) (resid 520 and name C) 1.0 -120.0 40.0 2 !D520 9.53 (FT)
assign (resid 520 and name C) (resid 521 and name N)
(resid 521 and name CA) (resid 521 and name C) 1.0 -120.0 50.0 2 !L521 7.28 (FN)
assign (resid 521 and name C) (resid 522 and name N)
(resid 522 and name CA) (resid 522 and name C) 1.0 -120.0 40.0 2 !T522 8.43 (FT)
assign (resid 522 and name C) (resid 523 and name N)
(resid 523 and name CA) (resid 523 and name C) 1.0 -120.0 50.0 2 !A523 7.52
assign (resid 523 and name C) (resid 524 and name N)
(resid 524 and name CA) (resid 524 and name C) 1.0 -65.0 25.0 2 !T524 5.22
assign (resid 524 and name C) (resid 525 and name N)
(resid 525 and name CA) (resid 525 and name C) 1.0 -65.0 25.0 2 !T525 5.33 (FN)
assign (resid 525 and name C) (resid 526 and name N)
(resid 526 and name CA) (resid 526 and name C) 1.0 -120.0 40.0 2 !T526 15.52 (FT) (split pk, not accurate?)
assign (resid 526 and name C) (resid 527 and name N)
(resid 527 and name CA) (resid 527 and name C) 1.0 -65.0 25.0 2 !Y527 4.50 (FN, not reliable), 5.37 (FT)
assign (resid 528 and name C) (resid 529 and name N)
(resid 529 and name CA) (resid 529 and name C) 1.0 -120.0 50.0 2 !E529 7.83 (FN)
assign (resid 529 and name C) (resid 530 and name N)
(resid 530 and name CA) (resid 530 and name C) 1.0 -120.0 40.0 2 !N530 10.63
assign (resid 530 and name C) (resid 531 and name N)
(resid 531 and name CA) (resid 531 and name C) 1.0 -65.0 25.0 2 !I531 1.35
assign (resid 531 and name C) (resid 532 and name N)
(resid 532 and name CA) (resid 532 and name C) 1.0 -120.0 40.0 2 !Y532 11.20
assign (resid 533 and name C) (resid 534 and name N)
(resid 534 and name CA) (resid 534 and name C) 1.0 -120.0 40.0 2 !V534 8.94
assign (resid 535 and name C) (resid 536 and name N)
(resid 536 and name CA) (resid 536 and name C) 1.0 -65.0 25.0 2 !S536 2.61
assign (resid 536 and name C) (resid 537 and name N)
(resid 537 and name CA) (resid 537 and name C) 1.0 -120.0 40.0 2 !I537 9.37
assign (resid 542 and name C) (resid 543 and name N)
(resid 543 and name CA) (resid 543 and name C) 1.0 -120.0 50.0 2 !W543 7.59
assign (resid 544 and name C) (resid 545 and name N)
(resid 545 and name CA) (resid 545 and name C) 1.0 -65.0 25.0 2 !T545 2.03
assign (resid 545 and name C) (resid 546 and name N)
(resid 546 and name CA) (resid 546 and name C) 1.0 -120.0 40.0 2 !S546 8.24 (FN)
assign (resid 546 and name C) (resid 547 and name N)
(resid 547 and name CA) (resid 547 and name C) 1.0 -120.0 40.0 2 !D547 10.59
assign (resid 548 and name C) (resid 549 and name N)
(resid 549 and name CA) (resid 549 and name C) 1.0 -120.0 40.0 2 !I549 9.96
assign (resid 549 and name C) (resid 550 and name N)
(resid 550 and name CA) (resid 550 and name C) 1.0 -65.0 25.0 2 !A550 4.05
assign (resid 551 and name C) (resid 552 and name N)
(resid 552 and name CA) (resid 552 and name C) 1.0 -120.0 40.0 2 !S552 10.97
assign (resid 552 and name C) (resid 553 and name N)
(resid 553 and name CA) (resid 553 and name C) 1.0 -120.0 40.0 2 !A553 10.30
assign (resid 553 and name C) (resid 554 and name N)
(resid 554 and name CA) (resid 554 and name C) 1.0 -65.0 25.0 2 !D554 2.87
assign (resid 554 and name C) (resid 555 and name N)
(resid 555 and name CA) (resid 555 and name C) 1.0 -120.0 40.0 2 !K555 10.13
assign (resid 556 and name C) (resid 557 and name N)
(resid 557 and name CA) (resid 557 and name C) 1.0 -120.0 40.0 2 !T557 8.44 (6.67 FN)
assign (resid 558 and name C) (resid 559 and name N)
(resid 559 and name CA) (resid 559 and name C) 1.0 -120.0 50.0 2 !S559 7.59
assign (resid 559 and name C) (resid 560 and name N)
(resid 560 and name CA) (resid 560 and name C) 1.0 -120.0 40.0 2 !D560 9.45
assign (resid 561 and name C) (resid 562 and name N)
(resid 562 and name CA) (resid 562 and name C) 1.0 -120.0 40.0 2 !L562 9.67
assign (resid 562 and name C) (resid 563 and name N)
(resid 563 and name CA) (resid 563 and name C) 1.0 -120.0 40.0 2 !W563 14.01
assign (resid 564 and name C) (resid 565 and name N)
(resid 565 and name CA) (resid 565 and name C) 1.0 -120.0 40.0 2 !V565 8.14 (FN, lge err)/6.76 (FT, larger err)
assign (resid 566 and name C) (resid 567 and name N)
(resid 567 and name CA) (resid 567 and name C) 1.0 -120.0 40.0 2 !V567 11.05
assign (resid 567 and name C) (resid 568 and name N)
(resid 568 and name CA) (resid 568 and name C) 1.0 -65.0 25.0 2 !T568 2.92
assign (resid 568 and name C) (resid 569 and name N)
(resid 569 and name CA) (resid 569 and name C) 1.0 -120.0 40.0 2 !L569 9.79 (FT)
assign (resid 573 and name C) (resid 574 and name N)
(resid 574 and name CA) (resid 574 and name C) 1.0 -120.0 40.0 2 !S574 9.67
assign (resid 575 and name C) (resid 576 and name N)
(resid 576 and name CA) (resid 576 and name C) 1.0 -120.0 50.0 2 !E576 7.18 (FN)
assign (resid 576 and name C) (resid 577 and name N)
(resid 577 and name CA) (resid 577 and name C) 1.0 -120.0 40.0 2 !Y577 8.61
assign (resid 577 and name C) (resid 578 and name N)
(resid 578 and name CA) (resid 578 and name C) 1.0 -120.0 50.0 2 !K578 7.67
assign (resid 578 and name C) (resid 579 and name N)
(resid 579 and name CA) (resid 579 and name C) 1.0 -65.0 25.0 2 !F579 5.00 (FN, < av. fit)
assign (resid 580 and name C) (resid 581 and name N)
(resid 581 and name CA) (resid 581 and name C) 1.0 -120.0 40.0 2 !R581 12.12
assign (resid 581 and name C) (resid 582 and name N)
(resid 582 and name CA) (resid 582 and name C) 1.0 -120.0 40.0 2 !I582 9.87 (FT)
assign (resid 582 and name C) (resid 583 and name N)
(resid 583 and name CA) (resid 583 and name C) 1.0 -120.0 50.0 2 !E583 7.59 (FN)
assign (resid 583 and name C) (resid 584 and name N)
(resid 584 and name CA) (resid 584 and name C) 1.0 -65.0 25.0 2 !S584 2.53
assign (resid 585 and name C) (resid 586 and name N)
(resid 586 and name CA) (resid 586 and name C) 1.0 -65.0 25.0 2 !D586 3.38
assign (resid 586 and name C) (resid 587 and name N)
(resid 587 and name CA) (resid 587 and name C) 1.0 -120.0 50.0 2 !S587 7.67 (6.65 FN)
assign (resid 587 and name C) (resid 588 and name N)
(resid 588 and name CA) (resid 588 and name C) 1.0 -120.0 40.0 2 !V588 10.80
assign (resid 588 and name C) (resid 589 and name N)
(resid 589 and name CA) (resid 589 and name C) 1.0 -120.0 40.0 2 !E589 10.46
assign (resid 589 and name C) (resid 590 and name N)
(resid 590 and name CA) (resid 590 and name C) 1.0 -120.0 40.0 2 !W590 8.44
assign (resid 591 and name C) (resid 592 and name N)
(resid 592 and name CA) (resid 592 and name C) 1.0 -65.0 25.0 2 !S592 2.53
assign (resid 592 and name C) (resid 593 and name N)
(resid 593 and name CA) (resid 593 and name C) 1.0 -65.0 25.0 2 !D593 4.39
assign (resid 594 and name C) (resid 595 and name N)
(resid 595 and name CA) (resid 595 and name C) 1.0 -120.0 50.0 2 !N595 7.81 (FN)
assign (resid 595 and name C) (resid 596 and name N)
(resid 596 and name CA) (resid 596 and name C) 1.0 -120.0 40.0 2 !R596 8.44 (FT) (FN o/l)
assign (resid 596 and name C) (resid 597 and name N)
(resid 597 and name CA) (resid 597 and name C) 1.0 -120.0 40.0 2 !E597 8.10 (FT) (FN o/l)
assign (resid 597 and name C) (resid 598 and name N)
(resid 598 and name CA) (resid 598 and name C) 1.0 -120.0 40.0 2 !Y598 9.11 (FT) (FN o/l)
assign (resid 598 and name C) (resid 599 and name N)
(resid 599 and name CA) (resid 599 and name C) 1.0 -120.0 40.0 2 !T599 9.29 (FT)
assign (resid 599 and name C) (resid 600 and name N)
(resid 600 and name CA) (resid 600 and name C) 1.0 -65.0 25.0 2 !V600 1.86
assign (resid 601 and name C) (resid 602 and name N)
(resid 602 and name CA) (resid 602 and name C) 1.0 -120.0 40.0 2 !Q602 8.19 (FT)
assign (resid 605 and name C) (resid 606 and name N)
(resid 606 and name CA) (resid 606 and name C) 1.0 -120.0 40.0 2 !T606 8.20 (FT)
assign (resid 606 and name C) (resid 607 and name N)
(resid 607 and name CA) (resid 607 and name C) 1.0 -120.0 40.0 2 !S607 14.96 (FT o/l)
assign (resid 607 and name C) (resid 608 and name N)
(resid 608 and name CA) (resid 608 and name C) 1.0 -120.0 40.0 2 !T608 12.49
assign (resid 609 and name C) (resid 610 and name N)
(resid 610 and name CA) (resid 610 and name C) 1.0 -120.0 40.0 2 !T610 9.78 (FT)
assign (resid 611 and name C) (resid 612 and name N)
(resid 612 and name CA) (resid 612 and name C) 1.0 -120.0 40.0 2 !T612 11.65
assign (resid 612 and name C) (resid 613 and name N)
(resid 613 and name CA) (resid 613 and name C) 1.0 -120.0 40.0 2 !D613 9.62
assign (resid 613 and name C) (resid 614 and name N)
(resid 614 and name CA) (resid 614 and name C) 1.0 -120.0 40.0 2 !T614 8.28 (FT) (FN o/l)
assign (resid 614 and name C) (resid 615 and name N)
(resid 615 and name CA) (resid 615 and name C) 1.0 -120.0 50.0 2 !W615 7.47 (FN)
assign (resid 615 and name C) (resid 616 and name N)
(resid 616 and name CA) (resid 616 and name C) 1.0 -120.0 50.0 2 !R616 7.82
!
!chi1 restraints for beta-methylenes for single predominant rotamers
!
assign (resid 519 and name N) (resid 519 and name CA)
(resid 519 and name CB) (resid 519 and name CG) 1.0 -60.0 30.0 2 !F519
assign (resid 520 and name N) (resid 520 and name CA)
(resid 520 and name CB) (resid 520 and name CG) 1.0 60.0 30.0 2 !D520
assign (resid 521 and name N) (resid 521 and name CA)
(resid 521 and name CB) (resid 521 and name CG) 1.0 -60.0 30.0 2 !L521 180 b4;
assign (resid 527 and name N) (resid 527 and name CA)
(resid 527 and name CB) (resid 527 and name CG) 1.0 180.0 30.0 2 !Y527
assign (resid 530 and name N) (resid 530 and name CA)
(resid 530 and name CB) (resid 530 and name CG) 1.0 180.0 30.0 2 !N530
assign (resid 532 and name N) (resid 532 and name CA)
(resid 532 and name CB) (resid 532 and name CG) 1.0 -60.0 30.0 2 !Y532
assign (resid 533 and name N) (resid 533 and name CA)
(resid 533 and name CB) (resid 533 and name CG) 1.0 180.0 30.0 2 !L533 after calc (-120+/-90 b4)
assign (resid 539 and name N) (resid 539 and name CA)
(resid 539 and name CB) (resid 539 and name CG) 1.0 -60.0 30.0 2 !Q539
assign (resid 540 and name N) (resid 540 and name CA)
(resid 540 and name CB) (resid 540 and name CG) 1.0 -60.0 30.0 2 !L540
assign (resid 542 and name N) (resid 542 and name CA)
(resid 542 and name CB) (resid 542 and name CG) 1.0 -60.0 30.0 2 !D542
assign (resid 546 and name N) (resid 546 and name CA)
(resid 546 and name CB) (resid 546 and name OG) 1.0 60.0 30.0 2 !S546
assign (resid 547 and name N) (resid 547 and name CA)
(resid 547 and name CB) (resid 547 and name CG) 1.0 -60.0 30.0 2 !D547
assign (resid 551 and name N) (resid 551 and name CA)
(resid 551 and name CB) (resid 551 and name CG) 1.0 -60.0 30.0 2 !L551
assign (resid 552 and name N) (resid 552 and name CA)
(resid 552 and name CB) (resid 552 and name OG) 1.0 180.0 30.0 2 !S552
assign (resid 554 and name N) (resid 554 and name CA)
(resid 554 and name CB) (resid 554 and name CG) 1.0 60.0 30.0 2 !D554
assign (resid 556 and name N) (resid 556 and name CA)
(resid 556 and name CB) (resid 556 and name CG) 1.0 180.0 30.0 2 !Y556
assign (resid 563 and name N) (resid 563 and name CA)
(resid 563 and name CB) (resid 563 and name CG) 1.0 -60.0 30.0 2 !W563
assign (resid 569 and name N) (resid 569 and name CA)
(resid 569 and name CB) (resid 569 and name CG) 1.0 -60.0 30.0 2 !L569 after calc (-120+/-90 b4)
assign (resid 574 and name N) (resid 574 and name CA)
(resid 574 and name CB) (resid 574 and name OG) 1.0 180.0 30.0 2 !S574
assign (resid 579 and name N) (resid 579 and name CA)
(resid 579 and name CB) (resid 579 and name CG) 1.0 60.0 30.0 2 !F579 -60 b4
assign (resid 583 and name N) (resid 583 and name CA)
(resid 583 and name CB) (resid 583 and name CG) 1.0 -60.0 40.0 2 !E583 changed to +/-40, NOE abs/ol
assign (resid 584 and name N) (resid 584 and name CA)
(resid 584 and name CB) (resid 584 and name OG) 1.0 -60.0 30.0 2 !S584 after calc (-120+/-90 b4)
assign (resid 585 and name N) (resid 585 and name CA)
(resid 585 and name CB) (resid 585 and name CG) 1.0 60.0 40.0 2 !D585 changed to +/-40, phi unrestr, N-b a-b NOEs ol
assign (resid 586 and name N) (resid 586 and name CA)
(resid 586 and name CB) (resid 586 and name CG) 1.0 60.0 30.0 2 !D586
assign (resid 589 and name N) (resid 589 and name CA)
(resid 589 and name CB) (resid 589 and name CG) 1.0 -60.0 30.0 2 !E589
assign (resid 590 and name N) (resid 590 and name CA)
(resid 590 and name CB) (resid 590 and name CG) 1.0 -60.0 30.0 2 !W590 60 b4
assign (resid 591 and name N) (resid 591 and name CA)
(resid 591 and name CB) (resid 591 and name CG) 1.0 60.0 30.0 2 !E591
assign (resid 592 and name N) (resid 592 and name CA)
(resid 592 and name CB) (resid 592 and name OG) 1.0 180.0 30.0 2 !S592
assign (resid 593 and name N) (resid 593 and name CA)
(resid 593 and name CB) (resid 593 and name CG) 1.0 -60.0 30.0 2 !D593
assign (resid 595 and name N) (resid 595 and name CA)
(resid 595 and name CB) (resid 595 and name CG) 1.0 -60.0 30.0 2 !N595
assign (resid 596 and name N) (resid 596 and name CA)
(resid 596 and name CB) (resid 596 and name CG) 1.0 -60.0 30.0 2 !R596
assign (resid 597 and name N) (resid 597 and name CA)
(resid 597 and name CB) (resid 597 and name CG) 1.0 60.0 30.0 2 !E597
assign (resid 598 and name N) (resid 598 and name CA)
(resid 598 and name CB) (resid 598 and name CG) 1.0 180.0 30.0 2 !Y598
assign (resid 615 and name N) (resid 615 and name CA)
(resid 615 and name CB) (resid 615 and name CG) 1.0 180.0 30.0 2 !W615 -60 b4
assign (resid 616 and name N) (resid 616 and name CA)
(resid 616 and name CB) (resid 616 and name CG) 1.0 180.0 30.0 2 !R616 after calc
!
!chi1 for beta-methylenes where only 60 deg rotamer can be excluded
!(dihedral constraint only; not stereospecifically assigned)
!
assign (resid 543 and name N) (resid 543 and name CA)
(resid 543 and name CB) (resid 543 and name CG) 1.0 -120.0 90.0 2 !W543 beta shifts v. close
assign (resid 544 and name N) (resid 544 and name CA)
(resid 544 and name CB) (resid 544 and name CG) 1.0 -120.0 90.0 2 !E544 alpha nr h2o
assign (resid 559 and name N) (resid 559 and name CA)
(resid 559 and name CB) (resid 559 and name OG) 1.0 -120.0 90.0 2 !S559 beta shifts v. close
!
!chi1 of valines with J > 10 Hz
!
assign (resid 515 and name N) (resid 515 and name CA)
(resid 515 and name CB) (resid 515 and name CG1) 1.0 180.0 30.0 2 !g1=0.60, g2=0.96
assign (resid 517 and name N) (resid 517 and name CA)
(resid 517 and name CB) (resid 517 and name CG1) 1.0 180.0 30.0 2 !g1=1.14, g2=0.11
assign (resid 565 and name N) (resid 565 and name CA)
(resid 565 and name CB) (resid 565 and name CG1) 1.0 180.0 30.0 2 !based on NOEs, g1=1.23, g2=0.98
assign (resid 567 and name N) (resid 567 and name CA)
(resid 567 and name CB) (resid 567 and name CG1) 1.0 180.0 30.0 2 !hg1# hg2# v. close (not stereospec. assigned)
assign (resid 600 and name N) (resid 600 and name CA)
(resid 600 and name CB) (resid 600 and name CG1) 1.0 180.0 30.0 2 !g1=1.16, g2=1.47
assign (resid 611 and name N) (resid 611 and name CA)
(resid 611 and name CB) (resid 611 and name CG1) 1.0 180.0 30.0 2 !g1=0.88, g2=-0.06
!
!chi1 of other valines
!
assign (resid 534 and name N) (resid 534 and name CA)
(resid 534 and name CB) (resid 534 and name CG1) 1.0 60.0 30.0 2 !g1=0.98, g2=0.90
assign (resid 588 and name N) (resid 588 and name CA)
(resid 588 and name CB) (resid 588 and name CG1) 1.0 -60.0 30.0 2 !g1=0.98, g2=0.66
!
!chi1 of threonines with J > 10 Hz
!
assign (resid 511 and name N) (resid 511 and name CA)
(resid 511 and name CB) (resid 511 and name OG1) 1.0 180.0 30.0 2
assign (resid 526 and name N) (resid 526 and name CA)
(resid 526 and name CB) (resid 526 and name OG1) 1.0 180.0 30.0 2
assign (resid 566 and name N) (resid 566 and name CA)
(resid 566 and name CB) (resid 566 and name OG1) 1.0 180.0 30.0 2
assign (resid 606 and name N) (resid 606 and name CA)
(resid 606 and name CB) (resid 606 and name OG1) 1.0 180.0 30.0 2
!
!chi1 of other threonines where Jab not large
!
assign (resid 518 and name N) (resid 518 and name CA)
(resid 518 and name CB) (resid 518 and name OG1) 1.0 60.0 40.0 2 !180 b4 based on NOEs; changed to +/-40, NOE ol
assign (resid 522 and name N) (resid 522 and name CA)
(resid 522 and name CB) (resid 522 and name OG1) 1.0 60.0 40.0 2 !180 b4 based on NOEs; changed to +/-40, NOE ol
assign (resid 610 and name N) (resid 610 and name CA)
(resid 610 and name CB) (resid 610 and name OG1) 1.0 -60.0 30.0 2 !changed to 60+/-40, NOE ol; -60+/-30 for final
!
!chi1 of other threonines (Jab unknown/ambiguous)
!(unrestrained THR residues: 510 525 612 614)
!
assign (resid 513 and name N) (resid 513 and name CA)
(resid 513 and name CB) (resid 513 and name OG1) 1.0 60.0 30.0 2 !based on NOEs
assign (resid 524 and name N) (resid 524 and name CA)
(resid 524 and name CB) (resid 524 and name OG1) 1.0 180.0 30.0 2
assign (resid 545 and name N) (resid 545 and name CA)
(resid 545 and name CB) (resid 545 and name OG1) 1.0 180.0 30.0 2 !based on NOEs
assign (resid 557 and name N) (resid 557 and name CA)
(resid 557 and name CB) (resid 557 and name OG1) 1.0 180.0 30.0 2 !based on NOEs
assign (resid 568 and name N) (resid 568 and name CA)
(resid 568 and name CB) (resid 568 and name OG1) 1.0 60.0 30.0 2
assign (resid 599 and name N) (resid 599 and name CA)
(resid 599 and name CB) (resid 599 and name OG1) 1.0 60.0 30.0 2
assign (resid 608 and name N) (resid 608 and name CA)
(resid 608 and name CB) (resid 608 and name OG1) 1.0 60.0 30.0 2 !based on NOEs
!
!chi2 restraints for leucine residues
!(L562 unconstrained, pk ol of betas)
!
assign (resid 521 and name CA) (resid 521 and name CB)
(resid 521 and name CG) (resid 521 and name CD1) 1.0 60.0 40.0 2 !after calc, d1=0.55, d2=0.31
assign (resid 533 and name CA) (resid 533 and name CB)
(resid 533 and name CG) (resid 533 and name CD1) 1.0 60.0 40.0 2 !after calc, d1=0.03, d2=-0.13
!assign (resid 540 and name CA) (resid 540 and name CB)
! (resid 540 and name CG) (resid 540 and name CD1) 1.0 180.0 40.0 2 !after calc, d1=0.14, d2=0.47
assign (resid 551 and name CA) (resid 551 and name CB)
(resid 551 and name CG) (resid 551 and name CD1) 1.0 60.0 40.0 2 !after calc, d1=1.11, d2=0.93
assign (resid 569 and name CA) (resid 569 and name CB)
(resid 569 and name CG) (resid 569 and name CD1) 1.0 180.0 40.0 2 !after calc, d1=0.93, d2=0.71
!
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