NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
624356 |
6b3u   |
30349 | cing | 2-parsed | STAR | dihedral angle | 64 |
data_6b3u_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_6b3u
_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_6b3u 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_6b3u
_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 6b3u "Master copy" parsed_6b3u
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_6b3u
_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 6b3u.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_6b3u 1
1 6b3u.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 64 parsed_6b3u 1
1 6b3u.mr . . XPLOR/CNS 3 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_6b3u 1
1 6b3u.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_6b3u 1
stop_
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_6b3u
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 2
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -81.0 -41.0 . . 677 . C . 678 . N . 678 . CA . 678 . C parsed_6b3u 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.9 -13.9 . . 678 . N . 678 . CA . 678 . C . 679 . N parsed_6b3u 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83.9 -43.9 . . 678 . C . 679 . N . 679 . CA . 679 . C parsed_6b3u 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.0 -17.0 . . 679 . N . 679 . CA . 679 . C . 680 . N parsed_6b3u 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83.9 -43.9 . . 679 . C . 680 . N . 680 . CA . 680 . C parsed_6b3u 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.9 -22.9 . . 680 . N . 680 . CA . 680 . C . 681 . N parsed_6b3u 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.3 -47.3 . . 680 . C . 681 . N . 681 . CA . 681 . C parsed_6b3u 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.3 -19.3 . . 681 . N . 681 . CA . 681 . C . 682 . N parsed_6b3u 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.5 -45.5 . . 681 . C . 682 . N . 682 . CA . 682 . C parsed_6b3u 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.3 -20.3 . . 682 . N . 682 . CA . 682 . C . 683 . N parsed_6b3u 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.5 -45.5 . . 682 . C . 683 . N . 683 . CA . 683 . C parsed_6b3u 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -61.6 -21.6 . . 683 . N . 683 . CA . 683 . C . 684 . N parsed_6b3u 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.0 -47.0 . . 683 . C . 684 . N . 684 . CA . 684 . C parsed_6b3u 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.7 -19.7 . . 684 . N . 684 . CA . 684 . C . 685 . N parsed_6b3u 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84.6 -44.6 . . 684 . C . 685 . N . 685 . CA . 685 . C parsed_6b3u 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.1 -22.1 . . 685 . N . 685 . CA . 685 . C . 686 . N parsed_6b3u 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -45.0 . . 685 . C . 686 . N . 686 . CA . 686 . C parsed_6b3u 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -61.4 -21.4 . . 686 . N . 686 . CA . 686 . C . 687 . N parsed_6b3u 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -45.0 . . 686 . C . 687 . N . 687 . CA . 687 . C parsed_6b3u 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.2 -22.2 . . 687 . N . 687 . CA . 687 . C . 688 . N parsed_6b3u 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.7 -45.7 . . 687 . C . 688 . N . 688 . CA . 688 . C parsed_6b3u 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.4 -24.4 . . 688 . N . 688 . CA . 688 . C . 689 . N parsed_6b3u 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.6 -45.6 . . 688 . C . 689 . N . 689 . CA . 689 . C parsed_6b3u 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.0 -19.0 . . 689 . N . 689 . CA . 689 . C . 690 . N parsed_6b3u 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82.9 -42.9 . . 689 . C . 690 . N . 690 . CA . 690 . C parsed_6b3u 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.3 -20.3 . . 690 . N . 690 . CA . 690 . C . 691 . N parsed_6b3u 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84.7 -44.7 . . 690 . C . 691 . N . 691 . CA . 691 . C parsed_6b3u 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -61.5 -21.5 . . 691 . N . 691 . CA . 691 . C . 692 . N parsed_6b3u 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.8 -47.8 . . 691 . C . 692 . N . 692 . CA . 692 . C parsed_6b3u 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -61.0 -21.0 . . 692 . N . 692 . CA . 692 . C . 693 . N parsed_6b3u 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.3 -47.3 . . 692 . C . 693 . N . 693 . CA . 693 . C parsed_6b3u 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -61.3 -21.3 . . 693 . N . 693 . CA . 693 . C . 694 . N parsed_6b3u 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82.5 -42.5 . . 693 . C . 694 . N . 694 . CA . 694 . C parsed_6b3u 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.4 -22.4 . . 694 . N . 694 . CA . 694 . C . 695 . N parsed_6b3u 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84.7 -44.7 . . 694 . C . 695 . N . 695 . CA . 695 . C parsed_6b3u 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.8 -20.8 . . 695 . N . 695 . CA . 695 . C . 696 . N parsed_6b3u 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84.4 -44.4 . . 695 . C . 696 . N . 696 . CA . 696 . C parsed_6b3u 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.0 -19.0 . . 696 . N . 696 . CA . 696 . C . 697 . N parsed_6b3u 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.4 -46.4 . . 696 . C . 697 . N . 697 . CA . 697 . C parsed_6b3u 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.2 -24.2 . . 697 . N . 697 . CA . 697 . C . 698 . N parsed_6b3u 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82.0 -42.0 . . 697 . C . 698 . N . 698 . CA . 698 . C parsed_6b3u 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -63.0 -23.0 . . 698 . N . 698 . CA . 698 . C . 699 . N parsed_6b3u 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.4 -45.4 . . 698 . C . 699 . N . 699 . CA . 699 . C parsed_6b3u 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.9 -17.9 . . 699 . N . 699 . CA . 699 . C . 700 . N parsed_6b3u 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.4 -46.4 . . 699 . C . 700 . N . 700 . CA . 700 . C parsed_6b3u 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -61.0 -21.0 . . 700 . N . 700 . CA . 700 . C . 701 . N parsed_6b3u 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84.6 -44.6 . . 700 . C . 701 . N . 701 . CA . 701 . C parsed_6b3u 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.6 -20.6 . . 701 . N . 701 . CA . 701 . C . 702 . N parsed_6b3u 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -45.0 . . 701 . C . 702 . N . 702 . CA . 702 . C parsed_6b3u 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.8 -18.8 . . 702 . N . 702 . CA . 702 . C . 703 . N parsed_6b3u 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.9 -45.9 . . 702 . C . 703 . N . 703 . CA . 703 . C parsed_6b3u 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.9 -17.9 . . 703 . N . 703 . CA . 703 . C . 704 . N parsed_6b3u 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.1 -47.1 . . 703 . C . 704 . N . 704 . CA . 704 . C parsed_6b3u 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -61.8 -21.8 . . 704 . N . 704 . CA . 704 . C . 705 . N parsed_6b3u 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.4 -45.4 . . 704 . C . 705 . N . 705 . CA . 705 . C parsed_6b3u 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.6 -18.6 . . 705 . N . 705 . CA . 705 . C . 706 . N parsed_6b3u 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.1 -47.1 . . 705 . C . 706 . N . 706 . CA . 706 . C parsed_6b3u 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.9 -17.9 . . 706 . N . 706 . CA . 706 . C . 707 . N parsed_6b3u 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.4 -47.4 . . 706 . C . 707 . N . 707 . CA . 707 . C parsed_6b3u 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.0 -19.0 . . 707 . N . 707 . CA . 707 . C . 708 . N parsed_6b3u 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -88.4 -48.4 . . 707 . C . 708 . N . 708 . CA . 708 . C parsed_6b3u 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.4 -15.4 . . 708 . N . 708 . CA . 708 . C . 709 . N parsed_6b3u 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -50.0 . . 708 . C . 709 . N . 709 . CA . 709 . C parsed_6b3u 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -41.6 -1.6 . . 709 . N . 709 . CA . 709 . C . 710 . N parsed_6b3u 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
;
REMARK error margins are set to conservative default values of double the standard deviation
observed in TALOS-N, capped at a minimum of +/-20 degree.
REMARK Phi/Psi Angles From 'Strong' Predictions
;
2 1 5 51 parsed_6b3u 1
stop_
loop_
_TA_constraint_parse_err.ID
_TA_constraint_parse_err.Content
_TA_constraint_parse_err.Begin_line
_TA_constraint_parse_err.Begin_column
_TA_constraint_parse_err.End_line
_TA_constraint_parse_err.End_column
_TA_constraint_parse_err.Entry_ID
_TA_constraint_parse_err.Torsion_angle_constraint_list_ID
1 "# Restraints file 1: dihe_talosn.tbl" 1 1 1 36 parsed_6b3u 1
stop_
save_
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