NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
653843 |
6uz5   |
30687 | cing | 2-parsed | STAR | dihedral angle | 32 |
data_6uz5_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_6uz5
_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_6uz5 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_6uz5
_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 6uz5 "Master copy" parsed_6uz5
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_6uz5
_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 6uz5.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_6uz5 1
1 6uz5.mr . . XPLOR/CNS 2 distance NOE simple 215 parsed_6uz5 1
1 6uz5.mr . . XPLOR/CNS 3 "dipolar coupling" "Not applicable" "Not applicable" 19 parsed_6uz5 1
1 6uz5.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 32 parsed_6uz5 1
1 6uz5.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_6uz5 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_6uz5
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83.5 -43.5 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_6uz5 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.9 -22.9 . . 16 . N . 16 . CA . 16 . C . 17 . N parsed_6uz5 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.4 -46.4 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_6uz5 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.0 -19.0 . . 17 . N . 17 . CA . 17 . C . 18 . N parsed_6uz5 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -45.0 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_6uz5 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.5 -19.5 . . 18 . N . 18 . CA . 18 . C . 19 . N parsed_6uz5 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.6 -46.6 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_6uz5 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.1 -19.1 . . 19 . N . 19 . CA . 19 . C . 20 . N parsed_6uz5 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.4 -47.4 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_6uz5 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.1 -18.1 . . 20 . N . 20 . CA . 20 . C . 21 . N parsed_6uz5 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.7 -47.7 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_6uz5 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.5 -18.5 . . 23 . N . 23 . CA . 23 . C . 24 . N parsed_6uz5 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.3 -45.3 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_6uz5 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.2 -18.2 . . 24 . N . 24 . CA . 24 . C . 25 . N parsed_6uz5 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.8 -46.8 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_6uz5 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.1 -17.1 . . 27 . N . 27 . CA . 27 . C . 28 . N parsed_6uz5 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.2 -45.2 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_6uz5 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.8 -22.8 . . 28 . N . 28 . CA . 28 . C . 29 . N parsed_6uz5 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.2 -45.2 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_6uz5 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.2 -18.2 . . 29 . N . 29 . CA . 29 . C . 30 . N parsed_6uz5 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.5 -45.5 . . 33 . C . 34 . N . 34 . CA . 34 . C parsed_6uz5 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -61.7 -21.7 . . 34 . N . 34 . CA . 34 . C . 35 . N parsed_6uz5 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.9 -45.9 . . 34 . C . 35 . N . 35 . CA . 35 . C parsed_6uz5 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.2 -17.2 . . 35 . N . 35 . CA . 35 . C . 36 . N parsed_6uz5 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.5 -45.5 . . 35 . C . 36 . N . 36 . CA . 36 . C parsed_6uz5 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.6 -20.6 . . 36 . N . 36 . CA . 36 . C . 37 . N parsed_6uz5 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.1 -47.1 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_6uz5 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.9 -17.9 . . 37 . N . 37 . CA . 37 . C . 38 . N parsed_6uz5 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.8 -45.8 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_6uz5 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.1 -20.1 . . 38 . N . 38 . CA . 38 . C . 39 . N parsed_6uz5 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.7 -45.7 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_6uz5 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.9 -17.9 . . 39 . N . 39 . CA . 39 . C . 40 . N parsed_6uz5 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
;
Phi/Psi Angles From 'Strong' TALOS-N Predictions:
error margins are set to conservative default values of double the
standard deviation observed in TALOS-N capped at a minimum of +/-20 degree.
assign (resid 13 and name C ) (resid 14 and name N )
(resid 14 and name CA ) (resid 14 and name C ) 1.0 -66.4 20.0 2
assign (resid 14 and name N ) (resid 14 and name CA )
(resid 14 and name C ) (resid 15 and name N ) 1.0 -36.5 20.0 2
assign (resid 14 and name C ) (resid 15 and name N )
(resid 15 and name CA ) (resid 15 and name C ) 1.0 -68.1 20.0 2
assign (resid 15 and name N ) (resid 15 and name CA )
(resid 15 and name C ) (resid 16 and name N ) 1.0 -40.1 20.0 2
;
2 1 12 87 parsed_6uz5 1
2
;
assign (resid 20 and name C ) (resid 21 and name N )
(resid 21 and name CA ) (resid 21 and name C ) 1.0 -69.7 20.0 2
assign (resid 21 and name N ) (resid 21 and name CA )
(resid 21 and name C ) (resid 22 and name N ) 1.0 -34.1 20.0 2
assign (resid 21 and name C ) (resid 22 and name N )
(resid 22 and name CA ) (resid 22 and name C ) 1.0 -68.3 20.0 2
assign (resid 22 and name N ) (resid 22 and name CA )
(resid 22 and name C ) (resid 23 and name N ) 1.0 -36.4 20.0 2
;
33 1 40 87 parsed_6uz5 1
3
;
assign (resid 24 and name C ) (resid 25 and name N )
(resid 25 and name CA ) (resid 25 and name C ) 1.0 -66.8 20.0 2
assign (resid 25 and name N ) (resid 25 and name CA )
(resid 25 and name C ) (resid 26 and name N ) 1.0 -35.8 20.0 2
assign (resid 25 and name C ) (resid 26 and name N )
(resid 26 and name CA ) (resid 26 and name C ) 1.0 -67.7 20.0 2
assign (resid 26 and name N ) (resid 26 and name CA )
(resid 26 and name C ) (resid 27 and name N ) 1.0 -39.2 20.0 2
;
49 1 56 87 parsed_6uz5 1
4
;
assign (resid 29 and name C ) (resid 30 and name N )
(resid 30 and name CA ) (resid 30 and name C ) 1.0 -67.8 20.0 2
assign (resid 30 and name N ) (resid 30 and name CA )
(resid 30 and name C ) (resid 31 and name N ) 1.0 -31.4 22.6 2
assign (resid 30 and name C ) (resid 31 and name N )
(resid 31 and name CA ) (resid 31 and name C ) 1.0 -75.1 23.6 2
assign (resid 31 and name N ) (resid 31 and name CA )
(resid 31 and name C ) (resid 32 and name N ) 1.0 -28.1 31.5 2
assign (resid 31 and name C ) (resid 32 and name N )
(resid 32 and name CA ) (resid 32 and name C ) 1.0 -68.2 20.0 2
assign (resid 32 and name N ) (resid 32 and name CA )
(resid 32 and name C ) (resid 33 and name N ) 1.0 -36.7 20.0 2
assign (resid 32 and name C ) (resid 33 and name N )
(resid 33 and name CA ) (resid 33 and name C ) 1.0 -67.9 20.0 2
assign (resid 33 and name N ) (resid 33 and name CA )
(resid 33 and name C ) (resid 34 and name N ) 1.0 -37.2 20.0 2
;
69 1 84 87 parsed_6uz5 1
5
;
assign (resid 39 and name C ) (resid 40 and name N )
(resid 40 and name CA ) (resid 40 and name C ) 1.0 -69.7 20.0 2
assign (resid 40 and name N ) (resid 40 and name CA )
(resid 40 and name C ) (resid 41 and name N ) 1.0 -37.7 20.0 2
assign (resid 40 and name C ) (resid 41 and name N )
(resid 41 and name CA ) (resid 41 and name C ) 1.0 -69.6 20.0 2
assign (resid 41 and name N ) (resid 41 and name CA )
(resid 41 and name C ) (resid 42 and name N ) 1.0 -34.5 20.0 2
assign (resid 41 and name C ) (resid 42 and name N )
(resid 42 and name CA ) (resid 42 and name C ) 1.0 -69.2 20.0 2
assign (resid 42 and name N ) (resid 42 and name CA )
(resid 42 and name C ) (resid 43 and name N ) 1.0 -35.1 20.0 2
assign (resid 45 and name C ) (resid 46 and name N )
(resid 46 and name CA ) (resid 46 and name C ) 1.0 -69.2 20.0 2
assign (resid 46 and name N ) (resid 46 and name CA )
(resid 46 and name C ) (resid 47 and name N ) 1.0 -35.5 20.0 2
assign (resid 46 and name C ) (resid 47 and name N )
(resid 47 and name CA ) (resid 47 and name C ) 1.0 -74.6 20.0 2
assign (resid 47 and name N ) (resid 47 and name CA )
(resid 47 and name C ) (resid 48 and name N ) 1.0 -25.2 24.4 2
assign (resid 51 and name C ) (resid 52 and name N )
(resid 52 and name CA ) (resid 52 and name C ) 1.0 -62.1 20.0 2
assign (resid 52 and name N ) (resid 52 and name CA )
(resid 52 and name C ) (resid 53 and name N ) 1.0 133.0 20.0 2
assign (resid 52 and name C ) (resid 53 and name N )
(resid 53 and name CA ) (resid 53 and name C ) 1.0 86.9 20.0 2
assign (resid 53 and name N ) (resid 53 and name CA )
(resid 53 and name C ) (resid 54 and name N ) 1.0 -3.0 20.0 2
Phi/Psi Angles From 'Generous' TALOS-N Predictions:
error margins are set to default values of triple the standard
deviation observed in TALOS-N capped at a minimum of +/-20 degree.
assign (resid 12 and name C ) (resid 13 and name N )
(resid 13 and name CA ) (resid 13 and name C ) 1.0 -73.8 31.7 2
assign (resid 13 and name N ) (resid 13 and name CA )
(resid 13 and name C ) (resid 14 and name N ) 1.0 159.6 30.0 2
;
109 1 144 87 parsed_6uz5 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 3: KTI55DL_K2_TALOS.tbl" 1 1 1 41 parsed_6uz5 1
stop_
save_
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