NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | item_count |
|
|
35018 |
1kul   |
4011 | cing | recoord | 2-parsed | STAR | dihedral angle | 137 |
data_1kul_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1kul
_Study_list.ID 1
loop_
_Study.ID
_Study.Name
_Study.Type
_Study.Details
_Study.Entry_ID
_Study.Study_list_ID
1 "Conversion project" NMR . parsed_1kul 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1kul
_Entry.Title "Original constraint list(s)"
_Entry.Version_type original
_Entry.Submission_date .
_Entry.Accession_date .
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination .
_Entry.NMR_STAR_version 3.1
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 1kul "Master copy" parsed_1kul
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1kul
_Constraint_stat_list.ID 1
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 1kul.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1kul 1
1 1kul.mr . . XPLOR/CNS 2 distance NOE ambi 1092 parsed_1kul 1
1 1kul.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 86 parsed_1kul 1
1 1kul.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 137 parsed_1kul 1
1 1kul.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1kul 1
1 1kul.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1kul 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1kul
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 509 . C . 510 . N . 510 . CA . 510 . C parsed_1kul 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 512 . C . 513 . N . 513 . CA . 513 . C parsed_1kul 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 513 . C . 514 . N . 514 . CA . 514 . C parsed_1kul 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 514 . C . 515 . N . 515 . CA . 515 . C parsed_1kul 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 515 . C . 516 . N . 516 . CA . 516 . C parsed_1kul 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 517 . C . 518 . N . 518 . CA . 518 . C parsed_1kul 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 518 . C . 519 . N . 519 . CA . 519 . C parsed_1kul 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 519 . C . 520 . N . 520 . CA . 520 . C parsed_1kul 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 520 . C . 521 . N . 521 . CA . 521 . C parsed_1kul 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 521 . C . 522 . N . 522 . CA . 522 . C parsed_1kul 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 522 . C . 523 . N . 523 . CA . 523 . C parsed_1kul 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 523 . C . 524 . N . 524 . CA . 524 . C parsed_1kul 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 524 . C . 525 . N . 525 . CA . 525 . C parsed_1kul 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 525 . C . 526 . N . 526 . CA . 526 . C parsed_1kul 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 526 . C . 527 . N . 527 . CA . 527 . C parsed_1kul 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 528 . C . 529 . N . 529 . CA . 529 . C parsed_1kul 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 529 . C . 530 . N . 530 . CA . 530 . C parsed_1kul 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 530 . C . 531 . N . 531 . CA . 531 . C parsed_1kul 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 531 . C . 532 . N . 532 . CA . 532 . C parsed_1kul 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 533 . C . 534 . N . 534 . CA . 534 . C parsed_1kul 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 535 . C . 536 . N . 536 . CA . 536 . C parsed_1kul 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 536 . C . 537 . N . 537 . CA . 537 . C parsed_1kul 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 542 . C . 543 . N . 543 . CA . 543 . C parsed_1kul 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 544 . C . 545 . N . 545 . CA . 545 . C parsed_1kul 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 545 . C . 546 . N . 546 . CA . 546 . C parsed_1kul 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 546 . C . 547 . N . 547 . CA . 547 . C parsed_1kul 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 548 . C . 549 . N . 549 . CA . 549 . C parsed_1kul 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 549 . C . 550 . N . 550 . CA . 550 . C parsed_1kul 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 551 . C . 552 . N . 552 . CA . 552 . C parsed_1kul 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 552 . C . 553 . N . 553 . CA . 553 . C parsed_1kul 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 553 . C . 554 . N . 554 . CA . 554 . C parsed_1kul 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 554 . C . 555 . N . 555 . CA . 555 . C parsed_1kul 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 556 . C . 557 . N . 557 . CA . 557 . C parsed_1kul 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 558 . C . 559 . N . 559 . CA . 559 . C parsed_1kul 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 559 . C . 560 . N . 560 . CA . 560 . C parsed_1kul 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 561 . C . 562 . N . 562 . CA . 562 . C parsed_1kul 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 562 . C . 563 . N . 563 . CA . 563 . C parsed_1kul 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 564 . C . 565 . N . 565 . CA . 565 . C parsed_1kul 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 566 . C . 567 . N . 567 . CA . 567 . C parsed_1kul 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 567 . C . 568 . N . 568 . CA . 568 . C parsed_1kul 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 568 . C . 569 . N . 569 . CA . 569 . C parsed_1kul 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 573 . C . 574 . N . 574 . CA . 574 . C parsed_1kul 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 575 . C . 576 . N . 576 . CA . 576 . C parsed_1kul 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 576 . C . 577 . N . 577 . CA . 577 . C parsed_1kul 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 577 . C . 578 . N . 578 . CA . 578 . C parsed_1kul 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 578 . C . 579 . N . 579 . CA . 579 . C parsed_1kul 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 580 . C . 581 . N . 581 . CA . 581 . C parsed_1kul 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 581 . C . 582 . N . 582 . CA . 582 . C parsed_1kul 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 582 . C . 583 . N . 583 . CA . 583 . C parsed_1kul 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 583 . C . 584 . N . 584 . CA . 584 . C parsed_1kul 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 585 . C . 586 . N . 586 . CA . 586 . C parsed_1kul 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 586 . C . 587 . N . 587 . CA . 587 . C parsed_1kul 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 587 . C . 588 . N . 588 . CA . 588 . C parsed_1kul 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 588 . C . 589 . N . 589 . CA . 589 . C parsed_1kul 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 589 . C . 590 . N . 590 . CA . 590 . C parsed_1kul 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 591 . C . 592 . N . 592 . CA . 592 . C parsed_1kul 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 592 . C . 593 . N . 593 . CA . 593 . C parsed_1kul 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 594 . C . 595 . N . 595 . CA . 595 . C parsed_1kul 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 595 . C . 596 . N . 596 . CA . 596 . C parsed_1kul 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 596 . C . 597 . N . 597 . CA . 597 . C parsed_1kul 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 597 . C . 598 . N . 598 . CA . 598 . C parsed_1kul 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 598 . C . 599 . N . 599 . CA . 599 . C parsed_1kul 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 599 . C . 600 . N . 600 . CA . 600 . C parsed_1kul 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 601 . C . 602 . N . 602 . CA . 602 . C parsed_1kul 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 605 . C . 606 . N . 606 . CA . 606 . C parsed_1kul 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 606 . C . 607 . N . 607 . CA . 607 . C parsed_1kul 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 607 . C . 608 . N . 608 . CA . 608 . C parsed_1kul 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 609 . C . 610 . N . 610 . CA . 610 . C parsed_1kul 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 611 . C . 612 . N . 612 . CA . 612 . C parsed_1kul 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 612 . C . 613 . N . 613 . CA . 613 . C parsed_1kul 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 613 . C . 614 . N . 614 . CA . 614 . C parsed_1kul 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 614 . C . 615 . N . 615 . CA . 615 . C parsed_1kul 1
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 615 . C . 616 . N . 616 . CA . 616 . C parsed_1kul 1
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 519 . N . 519 . CA . 519 . CB . 519 . CG parsed_1kul 1
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 520 . N . 520 . CA . 520 . CB . 520 . CG parsed_1kul 1
76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 521 . N . 521 . CA . 521 . CB . 521 . CG parsed_1kul 1
77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 527 . N . 527 . CA . 527 . CB . 527 . CG parsed_1kul 1
78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 530 . N . 530 . CA . 530 . CB . 530 . CG parsed_1kul 1
79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 532 . N . 532 . CA . 532 . CB . 532 . CG parsed_1kul 1
80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 533 . N . 533 . CA . 533 . CB . 533 . CG parsed_1kul 1
81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 539 . N . 539 . CA . 539 . CB . 539 . CG parsed_1kul 1
82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 540 . N . 540 . CA . 540 . CB . 540 . CG parsed_1kul 1
83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 542 . N . 542 . CA . 542 . CB . 542 . CG parsed_1kul 1
84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 546 . N . 546 . CA . 546 . CB . 546 . OG parsed_1kul 1
85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 547 . N . 547 . CA . 547 . CB . 547 . CG parsed_1kul 1
86 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 551 . N . 551 . CA . 551 . CB . 551 . CG parsed_1kul 1
87 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 552 . N . 552 . CA . 552 . CB . 552 . OG parsed_1kul 1
88 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 554 . N . 554 . CA . 554 . CB . 554 . CG parsed_1kul 1
89 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 556 . N . 556 . CA . 556 . CB . 556 . CG parsed_1kul 1
90 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 563 . N . 563 . CA . 563 . CB . 563 . CG parsed_1kul 1
91 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 569 . N . 569 . CA . 569 . CB . 569 . CG parsed_1kul 1
92 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 574 . N . 574 . CA . 574 . CB . 574 . OG parsed_1kul 1
93 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 579 . N . 579 . CA . 579 . CB . 579 . CG parsed_1kul 1
94 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 583 . N . 583 . CA . 583 . CB . 583 . CG parsed_1kul 1
95 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 584 . N . 584 . CA . 584 . CB . 584 . OG parsed_1kul 1
96 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 100.0 . . 585 . N . 585 . CA . 585 . CB . 585 . CG parsed_1kul 1
97 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 586 . N . 586 . CA . 586 . CB . 586 . CG parsed_1kul 1
98 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 589 . N . 589 . CA . 589 . CB . 589 . CG parsed_1kul 1
99 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 590 . N . 590 . CA . 590 . CB . 590 . CG parsed_1kul 1
100 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 591 . N . 591 . CA . 591 . CB . 591 . CG parsed_1kul 1
101 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 592 . N . 592 . CA . 592 . CB . 592 . OG parsed_1kul 1
102 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 593 . N . 593 . CA . 593 . CB . 593 . CG parsed_1kul 1
103 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 595 . N . 595 . CA . 595 . CB . 595 . CG parsed_1kul 1
104 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 596 . N . 596 . CA . 596 . CB . 596 . CG parsed_1kul 1
105 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 597 . N . 597 . CA . 597 . CB . 597 . CG parsed_1kul 1
106 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 598 . N . 598 . CA . 598 . CB . 598 . CG parsed_1kul 1
107 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 615 . N . 615 . CA . 615 . CB . 615 . CG parsed_1kul 1
108 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 616 . N . 616 . CA . 616 . CB . 616 . CG parsed_1kul 1
109 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -30.0 . . 543 . N . 543 . CA . 543 . CB . 543 . CG parsed_1kul 1
110 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -30.0 . . 544 . N . 544 . CA . 544 . CB . 544 . CG parsed_1kul 1
111 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -30.0 . . 559 . N . 559 . CA . 559 . CB . 559 . OG parsed_1kul 1
112 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 515 . N . 515 . CA . 515 . CB . 515 . CG1 parsed_1kul 1
113 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 517 . N . 517 . CA . 517 . CB . 517 . CG1 parsed_1kul 1
114 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 565 . N . 565 . CA . 565 . CB . 565 . CG1 parsed_1kul 1
115 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 567 . N . 567 . CA . 567 . CB . 567 . CG1 parsed_1kul 1
116 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 600 . N . 600 . CA . 600 . CB . 600 . CG1 parsed_1kul 1
117 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 611 . N . 611 . CA . 611 . CB . 611 . CG1 parsed_1kul 1
118 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 534 . N . 534 . CA . 534 . CB . 534 . CG1 parsed_1kul 1
119 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 588 . N . 588 . CA . 588 . CB . 588 . CG1 parsed_1kul 1
120 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 511 . N . 511 . CA . 511 . CB . 511 . OG1 parsed_1kul 1
121 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 526 . N . 526 . CA . 526 . CB . 526 . OG1 parsed_1kul 1
122 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 566 . N . 566 . CA . 566 . CB . 566 . OG1 parsed_1kul 1
123 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 606 . N . 606 . CA . 606 . CB . 606 . OG1 parsed_1kul 1
124 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 100.0 . . 518 . N . 518 . CA . 518 . CB . 518 . OG1 parsed_1kul 1
125 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 100.0 . . 522 . N . 522 . CA . 522 . CB . 522 . OG1 parsed_1kul 1
126 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 610 . N . 610 . CA . 610 . CB . 610 . OG1 parsed_1kul 1
127 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 513 . N . 513 . CA . 513 . CB . 513 . OG1 parsed_1kul 1
128 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 524 . N . 524 . CA . 524 . CB . 524 . OG1 parsed_1kul 1
129 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 545 . N . 545 . CA . 545 . CB . 545 . OG1 parsed_1kul 1
130 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 557 . N . 557 . CA . 557 . CB . 557 . OG1 parsed_1kul 1
131 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 568 . N . 568 . CA . 568 . CB . 568 . OG1 parsed_1kul 1
132 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 599 . N . 599 . CA . 599 . CB . 599 . OG1 parsed_1kul 1
133 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 608 . N . 608 . CA . 608 . CB . 608 . OG1 parsed_1kul 1
134 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 100.0 . . 521 . CA . 521 . CB . 521 . CG . 521 . CD1 parsed_1kul 1
135 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 100.0 . . 533 . CA . 533 . CB . 533 . CG . 533 . CD1 parsed_1kul 1
136 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 100.0 . . 551 . CA . 551 . CB . 551 . CG . 551 . CD1 parsed_1kul 1
137 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 220.0 . . 569 . CA . 569 . CB . 569 . CG . 569 . CD1 parsed_1kul 1
stop_
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1
;
--------------------------------------------------------------------------
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)
;
1 1 20 2 parsed_1kul 1
2 "T510 8.83 (FT) (not good fit)" 22 73 22 103 parsed_1kul 1
3 "(T513) 2.45" 24 72 24 84 parsed_1kul 1
4 "A514 8.24 (FN)" 26 73 26 88 parsed_1kul 1
5 "V515 10.59" 28 73 28 84 parsed_1kul 1
6 "A516 9.96 (FN)" 30 73 30 88 parsed_1kul 1
7 "T518 4.56 (FN)" 32 72 32 87 parsed_1kul 1
8 "F519 10.80" 34 73 34 84 parsed_1kul 1
9 "D520 9.53 (FT)" 36 73 36 88 parsed_1kul 1
10 "L521 7.28 (FN)" 38 73 38 88 parsed_1kul 1
11 "T522 8.43 (FT)" 40 73 40 88 parsed_1kul 1
12 "A523 7.52" 42 73 42 83 parsed_1kul 1
13 "T524 5.22" 44 72 44 82 parsed_1kul 1
14 "T525 5.33 (FN)" 46 72 46 87 parsed_1kul 1
15 "T526 15.52 (FT) (split pk, not accurate?)" 48 73 48 115 parsed_1kul 1
16 "Y527 4.50 (FN, not reliable), 5.37 (FT)" 50 72 50 112 parsed_1kul 1
17 "E529 7.83 (FN)" 52 73 52 88 parsed_1kul 1
18 "N530 10.63" 54 73 54 84 parsed_1kul 1
19 "I531 1.35" 56 72 56 82 parsed_1kul 1
20 "Y532 11.20" 58 73 58 84 parsed_1kul 1
21 "V534 8.94" 60 73 60 83 parsed_1kul 1
22 "S536 2.61" 62 72 62 82 parsed_1kul 1
23 "I537 9.37" 64 73 64 83 parsed_1kul 1
24 "W543 7.59" 66 73 66 83 parsed_1kul 1
25 "T545 2.03" 68 72 68 82 parsed_1kul 1
26 "S546 8.24 (FN)" 70 73 70 88 parsed_1kul 1
27 "D547 10.59" 72 73 72 84 parsed_1kul 1
28 "I549 9.96" 74 73 74 83 parsed_1kul 1
29 "A550 4.05" 76 72 76 82 parsed_1kul 1
30 "S552 10.97" 78 73 78 84 parsed_1kul 1
31 "A553 10.30" 80 73 80 84 parsed_1kul 1
32 "D554 2.87" 82 72 82 82 parsed_1kul 1
33 "K555 10.13" 84 73 84 84 parsed_1kul 1
34 "T557 8.44 (6.67 FN)" 86 73 86 93 parsed_1kul 1
35 "S559 7.59" 88 73 88 83 parsed_1kul 1
36 "D560 9.45" 90 73 90 83 parsed_1kul 1
37 "L562 9.67" 92 73 92 83 parsed_1kul 1
38 "W563 14.01" 94 73 94 84 parsed_1kul 1
39 "V565 8.14 (FN, lge err)/6.76 (FT, larger err)" 96 73 96 119 parsed_1kul 1
40 "V567 11.05" 98 73 98 84 parsed_1kul 1
41 "T568 2.92" 100 72 100 82 parsed_1kul 1
42 "L569 9.79 (FT)" 102 73 102 88 parsed_1kul 1
43 "S574 9.67" 104 73 104 83 parsed_1kul 1
44 "E576 7.18 (FN)" 106 73 106 88 parsed_1kul 1
45 "Y577 8.61" 108 73 108 83 parsed_1kul 1
46 "K578 7.67" 110 73 110 83 parsed_1kul 1
47 "F579 5.00 (FN, < av. fit)" 112 72 112 98 parsed_1kul 1
48 "R581 12.12" 114 73 114 84 parsed_1kul 1
49 "I582 9.87 (FT)" 116 73 116 88 parsed_1kul 1
50 "E583 7.59 (FN)" 118 73 118 88 parsed_1kul 1
51 "S584 2.53" 120 72 120 82 parsed_1kul 1
52 "D586 3.38" 122 72 122 82 parsed_1kul 1
53 "S587 7.67 (6.65 FN)" 124 73 124 93 parsed_1kul 1
54 "V588 10.80" 126 73 126 84 parsed_1kul 1
55 "E589 10.46" 128 73 128 84 parsed_1kul 1
56 "W590 8.44" 130 73 130 83 parsed_1kul 1
57 "S592 2.53" 132 72 132 82 parsed_1kul 1
58 "D593 4.39" 134 72 134 82 parsed_1kul 1
59 "N595 7.81 (FN)" 136 73 136 88 parsed_1kul 1
60 "R596 8.44 (FT) (FN o/l)" 138 73 138 97 parsed_1kul 1
61 "E597 8.10 (FT) (FN o/l)" 140 73 140 97 parsed_1kul 1
62 "Y598 9.11 (FT) (FN o/l)" 142 73 142 97 parsed_1kul 1
63 "T599 9.29 (FT)" 144 73 144 88 parsed_1kul 1
64 "V600 1.86" 146 72 146 82 parsed_1kul 1
65 "Q602 8.19 (FT)" 148 73 148 88 parsed_1kul 1
66 "T606 8.20 (FT)" 150 73 150 88 parsed_1kul 1
67 "S607 14.96 (FT o/l)" 152 73 152 93 parsed_1kul 1
68 "T608 12.49" 154 73 154 84 parsed_1kul 1
69 "T610 9.78 (FT)" 156 73 156 88 parsed_1kul 1
70 "T612 11.65" 158 73 158 84 parsed_1kul 1
71 "D613 9.62" 160 73 160 83 parsed_1kul 1
72 "T614 8.28 (FT) (FN o/l)" 162 73 162 97 parsed_1kul 1
73 "W615 7.47 (FN)" 164 73 164 88 parsed_1kul 1
74
;
R616 7.82
chi1 restraints for beta-methylenes for single predominant rotamers
;
166 73 169 2 parsed_1kul 1
75 F519 171 73 171 78 parsed_1kul 1
76 D520 173 72 173 77 parsed_1kul 1
77 "L521 180 b4;" 175 73 175 86 parsed_1kul 1
78 Y527 177 73 177 78 parsed_1kul 1
79 N530 179 73 179 78 parsed_1kul 1
80 Y532 181 73 181 78 parsed_1kul 1
81 "L533 after calc (-120+/-90 b4)" 183 73 183 104 parsed_1kul 1
82 Q539 185 73 185 78 parsed_1kul 1
83 L540 187 73 187 78 parsed_1kul 1
84 D542 189 73 189 78 parsed_1kul 1
85 S546 191 72 191 77 parsed_1kul 1
86 D547 193 73 193 78 parsed_1kul 1
87 L551 195 73 195 78 parsed_1kul 1
88 S552 197 73 197 78 parsed_1kul 1
89 D554 199 72 199 77 parsed_1kul 1
90 Y556 201 73 201 78 parsed_1kul 1
91 W563 203 73 203 78 parsed_1kul 1
92 "L569 after calc (-120+/-90 b4)" 205 73 205 104 parsed_1kul 1
93 S574 207 73 207 78 parsed_1kul 1
94 "F579 -60 b4" 209 72 209 84 parsed_1kul 1
95 "E583 changed to +/-40, NOE abs/ol" 211 73 211 107 parsed_1kul 1
96 "S584 after calc (-120+/-90 b4)" 213 73 213 104 parsed_1kul 1
97 "D585 changed to +/-40, phi unrestr, N-b a-b NOEs ol" 215 72 215 124 parsed_1kul 1
98 D586 217 72 217 77 parsed_1kul 1
99 E589 219 73 219 78 parsed_1kul 1
100 "W590 60 b4" 221 73 221 84 parsed_1kul 1
101 E591 223 72 223 77 parsed_1kul 1
102 S592 225 73 225 78 parsed_1kul 1
103 D593 227 73 227 78 parsed_1kul 1
104 N595 229 73 229 78 parsed_1kul 1
105 R596 231 73 231 78 parsed_1kul 1
106 E597 233 72 233 77 parsed_1kul 1
107 Y598 235 73 235 78 parsed_1kul 1
108 "W615 -60 b4" 237 73 237 85 parsed_1kul 1
109
;
R616 after calc
chi1 for beta-methylenes where only 60 deg rotamer can be excluded
(dihedral constraint only; not stereospecifically assigned)
;
239 73 243 2 parsed_1kul 1
110 "W543 beta shifts v. close" 245 74 245 100 parsed_1kul 1
111 "E544 alpha nr h2o" 247 74 247 92 parsed_1kul 1
112
;
S559 beta shifts v. close
chi1 of valines with J > 10 Hz
;
249 74 252 2 parsed_1kul 1
113 "g1=0.60, g2=0.96" 254 74 254 91 parsed_1kul 1
114 "g1=1.14, g2=0.11" 256 74 256 91 parsed_1kul 1
115 "based on NOEs, g1=1.23, g2=0.98" 258 74 258 106 parsed_1kul 1
116 "hg1# hg2# v. close (not stereospec. assigned)" 260 74 260 120 parsed_1kul 1
117 "g1=1.16, g2=1.47" 262 74 262 91 parsed_1kul 1
118
;
g1=0.88, g2=-0.06
chi1 of other valines
;
264 74 267 2 parsed_1kul 1
119 "g1=0.98, g2=0.90" 269 73 269 90 parsed_1kul 1
120
;
g1=0.98, g2=0.66
chi1 of threonines with J > 10 Hz
;
271 74 274 2 parsed_1kul 1
121 "chi1 of other threonines where Jab not large" 283 1 285 2 parsed_1kul 1
122 "180 b4 based on NOEs; changed to +/-40, NOE ol" 287 73 287 120 parsed_1kul 1
123 "180 b4 based on NOEs; changed to +/-40, NOE ol" 289 73 289 120 parsed_1kul 1
124
;
changed to 60+/-40, NOE ol; -60+/-30 for final
chi1 of other threonines (Jab unknown/ambiguous)
(unrestrained THR residues: 510 525 612 614)
;
291 74 295 2 parsed_1kul 1
125 "based on NOEs" 297 73 297 87 parsed_1kul 1
126 "based on NOEs" 301 74 301 88 parsed_1kul 1
127 "based on NOEs" 303 74 303 88 parsed_1kul 1
128
;
based on NOEs
chi2 restraints for leucine residues
(L562 unconstrained, pk ol of betas)
;
309 73 313 2 parsed_1kul 1
129 "after calc, d1=0.55, d2=0.31" 315 73 315 102 parsed_1kul 1
130
;
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
;
317 73 319 104 parsed_1kul 1
131 "after calc, d1=1.11, d2=0.93" 321 73 321 102 parsed_1kul 1
132 "after calc, d1=0.93, d2=0.71" 323 74 324 2 parsed_1kul 1
stop_
save_
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