NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
30544 |
1crp   |
cing | 2-parsed | STAR | dihedral angle | 69 |
data_1crp_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1crp
_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_1crp 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1crp
_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 1crp "Master copy" parsed_1crp
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1crp
_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 1crp.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1crp 1
1 1crp.mr . . XPLOR/CNS 2 distance NOE simple 3167 parsed_1crp 1
1 1crp.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1crp 1
1 1crp.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 109 parsed_1crp 1
1 1crp.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1crp 1
1 1crp.mr . . XPLOR/CNS 6 distance "hydrogen bond" simple 18 parsed_1crp 1
1 1crp.mr . . n/a 7 comment "Not applicable" "Not applicable" 0 parsed_1crp 1
1 1crp.mr . . XPLOR/CNS 8 distance "general distance" simple 6 parsed_1crp 1
1 1crp.mr . . n/a 9 comment "Not applicable" "Not applicable" 0 parsed_1crp 1
1 1crp.mr . . XPLOR/CNS 10 "dihedral angle" "Not applicable" "Not applicable" 69 parsed_1crp 1
1 1crp.mr . . n/a 11 comment "Not applicable" "Not applicable" 0 parsed_1crp 1
1 1crp.mr . . "MR format" 12 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1crp 1
stop_
save_
save_CNS/XPLOR_dihedral_10
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1crp
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 10
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_1crp 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_1crp 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_1crp 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 50 . C . 51 . N . 51 . CA . 51 . C parsed_1crp 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 73 . C . 74 . N . 74 . CA . 74 . C parsed_1crp 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 75 . C . 76 . N . 76 . CA . 76 . C parsed_1crp 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 107 . C . 108 . N . 108 . CA . 108 . C parsed_1crp 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 108 . C . 109 . N . 109 . CA . 109 . C parsed_1crp 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 113 . C . 114 . N . 114 . CA . 114 . C parsed_1crp 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 123 . C . 124 . N . 124 . CA . 124 . C parsed_1crp 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 124 . C . 125 . N . 125 . CA . 125 . C parsed_1crp 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 138 . C . 139 . N . 139 . CA . 139 . C parsed_1crp 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 141 . C . 142 . N . 142 . CA . 142 . C parsed_1crp 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 143 . C . 144 . N . 144 . CA . 144 . C parsed_1crp 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 2 . N . 2 . CA . 2 . CB . 2 . OG1 parsed_1crp 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 4 . N . 4 . CA . 4 . CB . 4 . CG parsed_1crp 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 6 . N . 6 . CA . 6 . CB . 6 . CG parsed_1crp 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 7 . N . 7 . CA . 7 . CB . 7 . CG1 parsed_1crp 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 8 . N . 8 . CA . 8 . CB . 8 . CG1 parsed_1crp 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 20 . N . 20 . CA . 20 . CB . 20 . OG1 parsed_1crp 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 21 . N . 21 . CA . 21 . CB . 21 . CG1 parsed_1crp 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 23 . N . 23 . CA . 23 . CB . 23 . CG parsed_1crp 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 24 . N . 24 . CA . 24 . CB . 24 . CG1 parsed_1crp 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 25 . N . 25 . CA . 25 . CB . 25 . CG parsed_1crp 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 28 . N . 28 . CA . 28 . CB . 28 . CG parsed_1crp 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 35 . N . 35 . CA . 35 . CB . 35 . OG1 parsed_1crp 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 36 . N . 36 . CA . 36 . CB . 36 . CG1 parsed_1crp 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 39 . N . 39 . CA . 39 . CB . 39 . OG parsed_1crp 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 40 . N . 40 . CA . 40 . CB . 40 . CG parsed_1crp 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 45 . N . 45 . CA . 45 . CB . 45 . CG1 parsed_1crp 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 46 . N . 46 . CA . 46 . CB . 46 . CG1 parsed_1crp 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 47 . N . 47 . CA . 47 . CB . 47 . CG parsed_1crp 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 50 . N . 50 . CA . 50 . CB . 50 . OG1 parsed_1crp 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 51 . N . 51 . CA . 51 . CB . 51 . SG parsed_1crp 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 53 . N . 53 . CA . 53 . CB . 53 . CG parsed_1crp 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 54 . N . 54 . CA . 54 . CB . 54 . CG parsed_1crp 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 56 . N . 56 . CA . 56 . CB . 56 . CG parsed_1crp 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 57 . N . 57 . CA . 57 . CB . 57 . CG parsed_1crp 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 58 . N . 58 . CA . 58 . CB . 58 . OG1 parsed_1crp 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 72 . N . 72 . CA . 72 . CB . 72 . CG parsed_1crp 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 74 . N . 74 . CA . 74 . CB . 74 . OG1 parsed_1crp 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 76 . N . 76 . CA . 76 . CB . 76 . CG parsed_1crp 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 80 . N . 80 . CA . 80 . CB . 80 . SG parsed_1crp 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 81 . N . 81 . CA . 81 . CB . 81 . CG1 parsed_1crp 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 88 . N . 88 . CA . 88 . CB . 88 . CG parsed_1crp 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 90 . N . 90 . CA . 90 . CB . 90 . CG parsed_1crp 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 93 . N . 93 . CA . 93 . CB . 93 . CG1 parsed_1crp 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 95 . N . 95 . CA . 95 . CB . 95 . CG parsed_1crp 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 100 . N . 100 . CA . 100 . CB . 100 . CG1 parsed_1crp 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 103 . N . 103 . CA . 103 . CB . 103 . CG1 parsed_1crp 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 109 . N . 109 . CA . 109 . CB . 109 . CG1 parsed_1crp 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 113 . N . 113 . CA . 113 . CB . 113 . CG parsed_1crp 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 114 . N . 114 . CA . 114 . CB . 114 . CG1 parsed_1crp 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 116 . N . 116 . CA . 116 . CB . 116 . CG parsed_1crp 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 118 . N . 118 . CA . 118 . CB . 118 . SG parsed_1crp 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 100.0 . . 119 . N . 119 . CA . 119 . CB . 119 . CG parsed_1crp 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 124 . N . 124 . CA . 124 . CB . 124 . OG1 parsed_1crp 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 125 . N . 125 . CA . 125 . CB . 125 . CG1 parsed_1crp 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 132 . N . 132 . CA . 132 . CB . 132 . CG parsed_1crp 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 133 . N . 133 . CA . 133 . CB . 133 . CG parsed_1crp 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 137 . N . 137 . CA . 137 . CB . 137 . CG parsed_1crp 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 141 . N . 141 . CA . 141 . CB . 141 . CG parsed_1crp 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 142 . N . 142 . CA . 142 . CB . 142 . CG1 parsed_1crp 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 150 . N . 150 . CA . 150 . CB . 150 . CG parsed_1crp 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 152 . N . 152 . CA . 152 . CB . 152 . CG1 parsed_1crp 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 153 . N . 153 . CA . 153 . CB . 153 . CG parsed_1crp 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 160 . N . 160 . CA . 160 . CB . 160 . CG1 parsed_1crp 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 163 . N . 163 . CA . 163 . CB . 163 . CG1 parsed_1crp 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 165 . N . 165 . CA . 165 . CB . 165 . CG parsed_1crp 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
;
ras p21, GDP
Dihedral angle restraints.
The HN-HA restraints are derived from the intensities of the
HN-HN (diagonal), HN-HA and HN-HB crosspeaks in the 3D 15NHMQC-TOCSY
using the method of Archer et al, Biochemistry (1993) 32, 1164-171.
The other restraints are from the 3J-HA-HB and 3J-CO-HB coupling constants
derived from the SOFT-HCCH-E.COSY and SOFT-HCCH-COSY spectra described
in Eggenberger et al, J. Biomol. NMR (1992) 2, 583-590.
Per Kraulis, Dept Biochemistry, University of Cambridge, UK.
7-Apr-1993
22-Jun-1993 restraints derived from HCCH-ECOSY and HCCH-COSY entered
;
1 1 15 73 parsed_1crp 1
2
;
-----------------------------------
phi dihedral angles for beta-sheet
;
25 1 26 37 parsed_1crp 1
3
;
----------------------
chi-1 dihedral angles
;
71 1 72 24 parsed_1crp 1
4
;
This restrain has to be used in order to exclude a minor family of structures
which have an unreasonable geometry that cannot form proper hydrogen bonds
involving the carboxylate of 119 Asp and the guanine ring nitrogens.
;
197 1 199 71 parsed_1crp 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
;
constraints
dihedral
nassign=100
scale=1.0
;
18 1 22 13 parsed_1crp 1
stop_
save_
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