NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | item_count |
|
|
38051 |
1qqv   |
4428 | cing | recoord | 2-parsed | STAR | dihedral angle | 42 |
data_1qqv_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1qqv
_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_1qqv 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1qqv
_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 1qqv "Master copy" parsed_1qqv
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1qqv
_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 1qqv.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1qqv 1
1 1qqv.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_1qqv 1
1 1qqv.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 19 parsed_1qqv 1
1 1qqv.mr . . n/a 4 comment "Not applicable" "Not applicable" 0 parsed_1qqv 1
1 1qqv.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 42 parsed_1qqv 1
1 1qqv.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_1qqv 1
1 1qqv.mr . . XPLOR/CNS 7 distance NOE simple 0 parsed_1qqv 1
1 1qqv.mr . . n/a 8 comment "Not applicable" "Not applicable" 0 parsed_1qqv 1
1 1qqv.mr . . XPLOR/CNS 9 distance NOE simple 0 parsed_1qqv 1
1 1qqv.mr . . n/a 10 comment "Not applicable" "Not applicable" 0 parsed_1qqv 1
1 1qqv.mr . . XPLOR/CNS 11 distance NOE simple 0 parsed_1qqv 1
1 1qqv.mr . . n/a 12 comment "Not applicable" "Not applicable" 0 parsed_1qqv 1
1 1qqv.mr . . XPLOR/CNS 13 distance NOE simple 0 parsed_1qqv 1
1 1qqv.mr . . n/a 14 comment "Not applicable" "Not applicable" 0 parsed_1qqv 1
1 1qqv.mr . . XPLOR/CNS 15 distance "hydrogen bond" simple 0 parsed_1qqv 1
1 1qqv.mr . . "MR format" 16 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1qqv 1
stop_
save_
save_CNS/XPLOR_dihedral_5
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1qqv
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 5
_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 . . 13 . c . 14 . n . 14 . ca . 14 . c parsed_1qqv 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 14 . c . 15 . n . 15 . ca . 15 . c parsed_1qqv 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 15 . c . 16 . n . 16 . ca . 16 . c parsed_1qqv 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 17 . c . 18 . n . 18 . ca . 18 . c parsed_1qqv 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 18 . c . 19 . n . 19 . ca . 19 . c parsed_1qqv 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 20 . c . 21 . n . 21 . ca . 21 . c parsed_1qqv 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 23 . c . 24 . n . 24 . ca . 24 . c parsed_1qqv 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -45.0 . . 24 . c . 25 . n . 25 . ca . 25 . c parsed_1qqv 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_1qqv 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 26 . c . 27 . n . 27 . ca . 27 . c parsed_1qqv 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 27 . c . 28 . n . 28 . ca . 28 . c parsed_1qqv 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 28 . c . 29 . n . 29 . ca . 29 . c parsed_1qqv 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 30 . c . 31 . n . 31 . ca . 31 . c parsed_1qqv 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 32 . c . 33 . n . 33 . ca . 33 . c parsed_1qqv 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 33 . c . 34 . n . 34 . ca . 34 . c parsed_1qqv 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 35 . c . 36 . n . 36 . ca . 36 . c parsed_1qqv 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 36 . c . 37 . n . 37 . ca . 37 . c parsed_1qqv 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 38 . c . 39 . n . 39 . ca . 39 . c parsed_1qqv 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 40 . c . 41 . n . 41 . ca . 41 . c parsed_1qqv 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 41 . c . 42 . n . 42 . ca . 42 . c parsed_1qqv 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 42 . c . 43 . n . 43 . ca . 43 . c parsed_1qqv 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 44 . c . 45 . n . 45 . ca . 45 . c parsed_1qqv 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 46 . c . 47 . n . 47 . ca . 47 . c parsed_1qqv 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 47 . c . 48 . n . 48 . ca . 48 . c parsed_1qqv 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 48 . c . 49 . n . 49 . ca . 49 . c parsed_1qqv 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 50 . c . 51 . n . 51 . ca . 51 . c parsed_1qqv 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 54 . c . 55 . n . 55 . ca . 55 . c parsed_1qqv 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -45.0 . . 56 . c . 57 . n . 57 . ca . 57 . c parsed_1qqv 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 57 . c . 58 . n . 58 . ca . 58 . c parsed_1qqv 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -45.0 . . 58 . c . 59 . n . 59 . ca . 59 . c parsed_1qqv 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 59 . c . 60 . n . 60 . ca . 60 . c parsed_1qqv 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 63 . c . 64 . n . 64 . ca . 64 . c parsed_1qqv 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 65 . c . 66 . n . 66 . ca . 66 . c parsed_1qqv 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 66 . c . 67 . n . 67 . ca . 67 . c parsed_1qqv 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 67 . c . 68 . n . 68 . ca . 68 . c parsed_1qqv 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 68 . c . 69 . n . 69 . ca . 69 . c parsed_1qqv 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 69 . c . 70 . n . 70 . ca . 70 . c parsed_1qqv 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 70 . c . 71 . n . 71 . ca . 71 . c parsed_1qqv 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 71 . c . 72 . n . 72 . ca . 72 . c parsed_1qqv 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 72 . c . 73 . n . 73 . ca . 73 . c parsed_1qqv 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 74 . c . 75 . n . 75 . ca . 75 . c parsed_1qqv 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 75 . c . 76 . n . 76 . ca . 76 . c parsed_1qqv 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
;
! couplings measured from HNHA 3D exp. and corrected by 11%(up)
! Phi angle restraints derived from HMQC-J data
! For J<5Hz phi=-60+-30 degrees
! For 59Hz phi=-120+-30 degrees
! 13 7.3 Hz no constraint
! 14 8.4 Hz
;
1 1 12 23 parsed_1qqv 1
2 "! 15 10.1 Hz" 16 1 16 24 parsed_1qqv 1
3 "! 16 10.0 Hz" 20 1 20 24 parsed_1qqv 1
4 "! 18 2.4 Hz" 24 1 24 23 parsed_1qqv 1
5 "! 19 3.6 Hz" 28 1 28 23 parsed_1qqv 1
6
;
! 20 8.4 Hz
!assign (resid 19 and name c ) (resid 20 and name n )
! (resid 20 and name ca) (resid 20 and name c ) 1.0 -120.0 40.0 2
! 21 8.6 Hz/9.4 Hz
;
32 1 36 30 parsed_1qqv 1
7
;
! 22 small/6.4 Hz no constraint
!assign (resid 21 and name c ) (resid 22 and name n )
! (resid 22 and name ca) (resid 22 and name c ) 1.0 -60.0 40.0 2
! 24 8.4 Hz/7.7 Hz
;
40 1 45 31 parsed_1qqv 1
8 "! 25 5.88 Hz" 49 1 49 24 parsed_1qqv 1
9 "! 26 2.2 Hz" 53 1 53 23 parsed_1qqv 1
10 "! 27 4.3 Hz" 57 1 57 23 parsed_1qqv 1
11 "! 28 9.9 Hz" 61 1 61 23 parsed_1qqv 1
12 "! 29 5.0 Hz" 65 1 65 23 parsed_1qqv 1
13 "! 31 3.4 Hz" 69 1 69 23 parsed_1qqv 1
14 "! 33 8.3 Hz" 73 1 73 23 parsed_1qqv 1
15 "! 34 8.6 Hz" 77 1 77 23 parsed_1qqv 1
16 "! 36 8.9 Hz" 81 1 81 23 parsed_1qqv 1
17 "! 37 9.7 Hz" 85 1 85 23 parsed_1qqv 1
18 "! 39 4.4 Hz" 89 1 89 23 parsed_1qqv 1
19
;
! 40 6.9 Hz no constraint
! 41 10.6 Hz
;
93 1 95 24 parsed_1qqv 1
20 "! 42 9.6 Hz" 99 1 99 23 parsed_1qqv 1
21 "! 43 4.3 Hz" 103 1 103 23 parsed_1qqv 1
22 "! 45 4.6 Hz" 107 1 107 23 parsed_1qqv 1
23
;
! 46 6.2 Hz no constraint
! 47 3.3 Hz
;
111 1 113 23 parsed_1qqv 1
24 "! 48 4.8 Hz" 117 1 117 23 parsed_1qqv 1
25 "! 49 4.6 Hz" 121 1 121 23 parsed_1qqv 1
26
;
! 50 6.6 Hz no constraint
! 51 8.4 Hz
;
125 1 127 24 parsed_1qqv 1
27
;
! 53 7.3 Hz no constraint
! 54 7.4 Hz no constraint
! 55 3.4 Hz
;
131 1 135 23 parsed_1qqv 1
28 "! 57 5.4 Hz" 139 1 139 23 parsed_1qqv 1
29 "! 58 4.0 Hz" 143 1 143 23 parsed_1qqv 1
30 "! 59 5.5 Hz" 147 1 147 23 parsed_1qqv 1
31 "! 60 9.0 Hz" 151 1 151 24 parsed_1qqv 1
32
;
! 61 6.5 Hz no constraint
! 64 2.8 Hz
;
155 1 157 23 parsed_1qqv 1
33
;
! 65 7.8 Hz no constraint
! 66 5.0 Hz
;
161 1 163 23 parsed_1qqv 1
34 "! 67 4.3 Hz" 167 1 167 23 parsed_1qqv 1
35 "! 68 4.0 Hz" 171 1 171 23 parsed_1qqv 1
36 "! 69 4.9 Hz" 175 1 175 23 parsed_1qqv 1
37 "! 70 4.3 Hz" 179 1 179 23 parsed_1qqv 1
38 "! 71 4.4 Hz" 183 1 183 23 parsed_1qqv 1
39 "! 72 4.3 Hz" 187 1 187 23 parsed_1qqv 1
40 "! 73 8.8 Hz" 191 1 191 23 parsed_1qqv 1
41 "! 75 9.2 Hz" 195 1 195 24 parsed_1qqv 1
42 "! 76 7.9 Hz no constraint" 199 1 199 37 parsed_1qqv 1
stop_
save_
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