NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
476139 |
1buf   |
cing | 2-parsed | STAR | dihedral angle | 30 |
data_1buf_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1buf
_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_1buf 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1buf
_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 1buf "Master copy" parsed_1buf
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1buf
_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 1buf.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1buf 1
1 1buf.mr . . AMBER 2 distance NOE simple 170 parsed_1buf 1
1 1buf.mr . . AMBER 3 "dihedral angle" "Not applicable" "Not applicable" 60 parsed_1buf 1
1 1buf.mr . . AMBER 4 distance "hydrogen bond" simple 14 parsed_1buf 1
1 1buf.mr . . AMBER 5 angle "Not applicable" "Not applicable" 0 parsed_1buf 1
1 1buf.mr . . AMBER 6 "dihedral angle" "Not applicable" "Not applicable" 30 parsed_1buf 1
1 1buf.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1buf 1
stop_
save_
save_AMBER_dihedral_6
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1buf
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 6
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.8 -153.8 . 1buf_ambr001 1 DC5 C4' 1buf_ambr001 1 DC5 C3' 1buf_ambr001 1 DC5 O3' 1buf_ambr001 2 DA P parsed_1buf 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -36.1 -31.1 . 1buf_ambr001 1 DC5 H3' 1buf_ambr001 1 DC5 C3' 1buf_ambr001 1 DC5 O3' 1buf_ambr001 2 DA P parsed_1buf 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.8 -153.8 . 1buf_ambr002 1 DC5 C4' 1buf_ambr002 1 DC5 C3' 1buf_ambr002 1 DC5 O3' 1buf_ambr002 2 DA P parsed_1buf 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -36.1 -31.1 . 1buf_ambr002 1 DC5 H3' 1buf_ambr002 1 DC5 C3' 1buf_ambr002 1 DC5 O3' 1buf_ambr002 2 DA P parsed_1buf 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.8 -153.8 . 1buf_ambr001 2 DA C4' 1buf_ambr001 2 DA C5' 1buf_ambr001 2 DA O5' 1buf_ambr001 2 DA P parsed_1buf 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.8 -153.8 . 1buf_ambr001 2 DA C4' 1buf_ambr001 2 DA C3' 1buf_ambr001 2 DA O3' 1buf_ambr001 3 DA P parsed_1buf 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -37.9 -32.9 . 1buf_ambr001 2 DA H3' 1buf_ambr001 2 DA C3' 1buf_ambr001 2 DA O3' 1buf_ambr001 3 DA P parsed_1buf 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.8 -153.8 . 1buf_ambr002 2 DA C4' 1buf_ambr002 2 DA C5' 1buf_ambr002 2 DA O5' 1buf_ambr002 2 DA P parsed_1buf 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.8 -153.8 . 1buf_ambr002 2 DA C4' 1buf_ambr002 2 DA C3' 1buf_ambr002 2 DA O3' 1buf_ambr002 3 DA P parsed_1buf 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -37.9 -32.9 . 1buf_ambr002 2 DA H3' 1buf_ambr002 2 DA C3' 1buf_ambr002 2 DA O3' 1buf_ambr002 3 DA P parsed_1buf 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 157.6 162.6 . 1buf_ambr001 3 DA C4' 1buf_ambr001 3 DA C5' 1buf_ambr001 3 DA O5' 1buf_ambr001 3 DA P parsed_1buf 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -162.6 -157.6 . 1buf_ambr001 3 DA C4' 1buf_ambr001 3 DA C3' 1buf_ambr001 3 DA O3' 1buf_ambr001 4 DT P parsed_1buf 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -42.0 -37.0 . 1buf_ambr001 3 DA H3' 1buf_ambr001 3 DA C3' 1buf_ambr001 3 DA O3' 1buf_ambr001 4 DT P parsed_1buf 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 157.6 162.6 . 1buf_ambr002 3 DA C4' 1buf_ambr002 3 DA C5' 1buf_ambr002 3 DA O5' 1buf_ambr002 3 DA P parsed_1buf 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -162.6 -157.6 . 1buf_ambr002 3 DA C4' 1buf_ambr002 3 DA C3' 1buf_ambr002 3 DA O3' 1buf_ambr002 4 DT P parsed_1buf 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -42.0 -37.0 . 1buf_ambr002 3 DA H3' 1buf_ambr002 3 DA C3' 1buf_ambr002 3 DA O3' 1buf_ambr002 4 DT P parsed_1buf 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 152.9 157.9 . 1buf_ambr001 4 DT C4' 1buf_ambr001 4 DT C5' 1buf_ambr001 4 DT O5' 1buf_ambr001 4 DT P parsed_1buf 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -157.9 -152.9 . 1buf_ambr001 4 DT C4' 1buf_ambr001 4 DT C3' 1buf_ambr001 4 DT O3' 1buf_ambr001 5 DT P parsed_1buf 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -36.1 -31.1 . 1buf_ambr001 4 DT H3' 1buf_ambr001 4 DT C3' 1buf_ambr001 4 DT O3' 1buf_ambr001 5 DT P parsed_1buf 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 152.9 157.9 . 1buf_ambr002 4 DT C4' 1buf_ambr002 4 DT C5' 1buf_ambr002 4 DT O5' 1buf_ambr002 4 DT P parsed_1buf 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -157.9 -152.9 . 1buf_ambr002 4 DT C4' 1buf_ambr002 4 DT C3' 1buf_ambr002 4 DT O3' 1buf_ambr002 5 DT P parsed_1buf 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -36.1 -31.1 . 1buf_ambr002 4 DT H3' 1buf_ambr002 4 DT C3' 1buf_ambr002 4 DT O3' 1buf_ambr002 5 DT P parsed_1buf 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -164.8 -159.8 . 1buf_ambr001 5 DT C4' 1buf_ambr001 5 DT C5' 1buf_ambr001 5 DT O5' 1buf_ambr001 5 DT P parsed_1buf 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -164.8 -159.8 . 1buf_ambr001 5 DT C4' 1buf_ambr001 5 DT C3' 1buf_ambr001 5 DT O3' 1buf_ambr001 6 DG3 P parsed_1buf 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -48.2 -43.2 . 1buf_ambr001 5 DT H3' 1buf_ambr001 5 DT C3' 1buf_ambr001 5 DT O3' 1buf_ambr001 6 DG3 P parsed_1buf 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -164.8 -159.8 . 1buf_ambr002 5 DT C4' 1buf_ambr002 5 DT C5' 1buf_ambr002 5 DT O5' 1buf_ambr002 5 DT P parsed_1buf 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -164.8 -159.8 . 1buf_ambr002 5 DT C4' 1buf_ambr002 5 DT C3' 1buf_ambr002 5 DT O3' 1buf_ambr002 6 DG3 P parsed_1buf 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -48.2 -43.2 . 1buf_ambr002 5 DT H3' 1buf_ambr002 5 DT C3' 1buf_ambr002 5 DT O3' 1buf_ambr002 6 DG3 P parsed_1buf 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 158.7 163.7 . 1buf_ambr001 6 DG3 C4' 1buf_ambr001 6 DG3 C5' 1buf_ambr001 6 DG3 O5' 1buf_ambr001 6 DG3 P parsed_1buf 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 158.7 163.7 . 1buf_ambr002 6 DG3 C4' 1buf_ambr002 6 DG3 C5' 1buf_ambr002 6 DG3 O5' 1buf_ambr002 6 DG3 P parsed_1buf 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
;
backbone torsion; belta and epsilon (can be determined from HSQC expt.)
the following torsion angles are in the order of:
C4'-C5'-O5'-P (beta); C4'-C3'-O3'-P(n+1) (epsilon); H3'-C3'-O3'-P(n+1)
+/- 2.5 Hz => +/- 2.5 deg. extending 10 deg. at each side.
from C1 and C7 =================================================
;
1 1 6 69 parsed_1buf 1
2 "from A2 and A8 =================================================" 12 1 12 69 parsed_1buf 1
3 "from A3 and A9 =================================================" 23 1 23 69 parsed_1buf 1
4 "from T4 and T10 =================================================" 34 1 34 70 parsed_1buf 1
5 "from T5 and T11 =================================================" 45 1 45 70 parsed_1buf 1
6 "from G6 and G12 ==================================================" 56 1 56 70 parsed_1buf 1
stop_
save_
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