NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
490293 |
2kqk   |
16603 | cing | 2-parsed | STAR | dipolar coupling | 62 |
data_2kqk_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2kqk
_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_2kqk 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2kqk
_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 2kqk "Master copy" parsed_2kqk
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2kqk
_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 2kqk.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2kqk 1
1 2kqk.mr . . DYANA/DIANA 2 distance NOE simple 2102 parsed_2kqk 1
1 2kqk.mr . . DYANA/DIANA 3 "dipolar coupling" "Not applicable" "Not applicable" 62 parsed_2kqk 1
1 2kqk.mr . . DYANA/DIANA 4 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2kqk 1
1 2kqk.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2kqk 1
stop_
save_
save_DYANA/DIANA_dipolar_coupling_3
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2kqk
_RDC_constraint_list.ID 1
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 3
_RDC_constraint_list.Details "Generated by Wattos"
loop_
_RDC_constraint.ID
_RDC_constraint.Assembly_atom_ID_1
_RDC_constraint.Entity_assembly_ID_1
_RDC_constraint.Entity_ID_1
_RDC_constraint.Comp_index_ID_1
_RDC_constraint.Seq_ID_1
_RDC_constraint.Comp_ID_1
_RDC_constraint.Atom_ID_1
_RDC_constraint.Resonance_ID_1
_RDC_constraint.Assembly_atom_ID_2
_RDC_constraint.Entity_assembly_ID_2
_RDC_constraint.Entity_ID_2
_RDC_constraint.Comp_index_ID_2
_RDC_constraint.Seq_ID_2
_RDC_constraint.Comp_ID_2
_RDC_constraint.Atom_ID_2
_RDC_constraint.Resonance_ID_2
_RDC_constraint.RDC_val
_RDC_constraint.RDC_lower_bound
_RDC_constraint.RDC_upper_bound
_RDC_constraint.RDC_val_err
_RDC_constraint.Source_experiment_ID
_RDC_constraint.Auth_asym_ID_1
_RDC_constraint.Auth_seq_ID_1
_RDC_constraint.Auth_comp_ID_1
_RDC_constraint.Auth_atom_ID_1
_RDC_constraint.Auth_asym_ID_2
_RDC_constraint.Auth_seq_ID_2
_RDC_constraint.Auth_comp_ID_2
_RDC_constraint.Auth_atom_ID_2
_RDC_constraint.Entry_ID
_RDC_constraint.RDC_constraint_list_ID
1 . . . . . . . . . . . . . . . . 5.01 . . 0.250 . . 18 GLY H . 18 GLY N parsed_2kqk 1
2 . . . . . . . . . . . . . . . . -6.83 . . 0.250 . . 19 SER H . 19 SER N parsed_2kqk 1
3 . . . . . . . . . . . . . . . . 3.49 . . 0.250 . . 20 PHE H . 20 PHE N parsed_2kqk 1
4 . . . . . . . . . . . . . . . . 10.24 . . 0.250 . . 27 VAL H . 27 VAL N parsed_2kqk 1
5 . . . . . . . . . . . . . . . . 9.64 . . 0.250 . . 28 GLY H . 28 GLY N parsed_2kqk 1
6 . . . . . . . . . . . . . . . . 17.09 . . 0.250 . . 29 SER H . 29 SER N parsed_2kqk 1
7 . . . . . . . . . . . . . . . . 2.05 . . 0.250 . . 30 GLY H . 30 GLY N parsed_2kqk 1
8 . . . . . . . . . . . . . . . . 11.19 . . 0.250 . . 31 MET H . 31 MET N parsed_2kqk 1
9 . . . . . . . . . . . . . . . . 5.23 . . 0.250 . . 32 VAL H . 32 VAL N parsed_2kqk 1
10 . . . . . . . . . . . . . . . . -2.97 . . 0.250 . . 33 GLY H . 33 GLY N parsed_2kqk 1
11 . . . . . . . . . . . . . . . . 13.98 . . 0.250 . . 37 CYS H . 37 CYS N parsed_2kqk 1
12 . . . . . . . . . . . . . . . . 5.04 . . 0.250 . . 38 GLY H . 38 GLY N parsed_2kqk 1
13 . . . . . . . . . . . . . . . . -1.70 . . 0.250 . . 39 ALA H . 39 ALA N parsed_2kqk 1
14 . . . . . . . . . . . . . . . . 4.69 . . 0.250 . . 40 VAL H . 40 VAL N parsed_2kqk 1
15 . . . . . . . . . . . . . . . . 1.29 . . 0.250 . . 41 MET H . 41 MET N parsed_2kqk 1
16 . . . . . . . . . . . . . . . . 6.44 . . 0.250 . . 43 LEU H . 43 LEU N parsed_2kqk 1
17 . . . . . . . . . . . . . . . . 14.84 . . 0.250 . . 44 GLN H . 44 GLN N parsed_2kqk 1
18 . . . . . . . . . . . . . . . . 15.24 . . 0.250 . . 45 ILE H . 45 ILE N parsed_2kqk 1
19 . . . . . . . . . . . . . . . . 10.83 . . 0.250 . . 46 LYS H . 46 LYS N parsed_2kqk 1
20 . . . . . . . . . . . . . . . . 2.07 . . 0.250 . . 47 VAL H . 47 VAL N parsed_2kqk 1
21 . . . . . . . . . . . . . . . . -13.14 . . 0.250 . . 51 GLY H . 51 GLY N parsed_2kqk 1
22 . . . . . . . . . . . . . . . . 14.60 . . 0.250 . . 52 ILE H . 52 ILE N parsed_2kqk 1
23 . . . . . . . . . . . . . . . . 3.55 . . 0.250 . . 53 ILE H . 53 ILE N parsed_2kqk 1
24 . . . . . . . . . . . . . . . . 9.97 . . 0.250 . . 54 GLU H . 54 GLU N parsed_2kqk 1
25 . . . . . . . . . . . . . . . . 8.17 . . 0.250 . . 55 ASP H . 55 ASP N parsed_2kqk 1
26 . . . . . . . . . . . . . . . . 4.44 . . 0.250 . . 56 ALA H . 56 ALA N parsed_2kqk 1
27 . . . . . . . . . . . . . . . . 10.31 . . 0.250 . . 57 ARG H . 57 ARG N parsed_2kqk 1
28 . . . . . . . . . . . . . . . . -9.16 . . 0.250 . . 69 SER H . 69 SER N parsed_2kqk 1
29 . . . . . . . . . . . . . . . . -13.24 . . 0.250 . . 70 SER H . 70 SER N parsed_2kqk 1
30 . . . . . . . . . . . . . . . . 0.71 . . 0.250 . . 71 SER H . 71 SER N parsed_2kqk 1
31 . . . . . . . . . . . . . . . . -0.41 . . 0.250 . . 72 LEU H . 72 LEU N parsed_2kqk 1
32 . . . . . . . . . . . . . . . . -16.60 . . 0.250 . . 73 VAL H . 73 VAL N parsed_2kqk 1
33 . . . . . . . . . . . . . . . . 0.18 . . 0.250 . . 74 THR H . 74 THR N parsed_2kqk 1
34 . . . . . . . . . . . . . . . . 4.73 . . 0.250 . . 75 GLU H . 75 GLU N parsed_2kqk 1
35 . . . . . . . . . . . . . . . . -14.36 . . 0.250 . . 76 TRP H . 76 TRP N parsed_2kqk 1
36 . . . . . . . . . . . . . . . . -22.16 . . 0.250 . . 77 VAL H . 77 VAL N parsed_2kqk 1
37 . . . . . . . . . . . . . . . . 14.15 . . 0.250 . . 84 GLU H . 84 GLU N parsed_2kqk 1
38 . . . . . . . . . . . . . . . . 21.70 . . 0.250 . . 85 ALA H . 85 ALA N parsed_2kqk 1
39 . . . . . . . . . . . . . . . . 11.26 . . 0.250 . . 86 GLN H . 86 GLN N parsed_2kqk 1
40 . . . . . . . . . . . . . . . . 19.07 . . 0.250 . . 90 ASN H . 90 ASN N parsed_2kqk 1
41 . . . . . . . . . . . . . . . . 4.29 . . 0.250 . . 91 THR H . 91 THR N parsed_2kqk 1
42 . . . . . . . . . . . . . . . . 21.00 . . 0.250 . . 92 ASP H . 92 ASP N parsed_2kqk 1
43 . . . . . . . . . . . . . . . . 8.89 . . 0.250 . . 93 ILE H . 93 ILE N parsed_2kqk 1
44 . . . . . . . . . . . . . . . . -2.34 . . 0.250 . . 95 GLU H . 95 GLU N parsed_2kqk 1
45 . . . . . . . . . . . . . . . . 19.85 . . 0.250 . . 96 GLU H . 96 GLU N parsed_2kqk 1
46 . . . . . . . . . . . . . . . . 9.52 . . 0.250 . . 97 LEU H . 97 LEU N parsed_2kqk 1
47 . . . . . . . . . . . . . . . . 23.88 . . 0.250 . . 104 ILE H . 104 ILE N parsed_2kqk 1
48 . . . . . . . . . . . . . . . . 23.65 . . 0.250 . . 106 CYS H . 106 CYS N parsed_2kqk 1
49 . . . . . . . . . . . . . . . . 6.58 . . 0.250 . . 107 SER H . 107 SER N parsed_2kqk 1
50 . . . . . . . . . . . . . . . . 4.98 . . 0.250 . . 108 ILE H . 108 ILE N parsed_2kqk 1
51 . . . . . . . . . . . . . . . . 18.47 . . 0.250 . . 111 GLU H . 111 GLU N parsed_2kqk 1
52 . . . . . . . . . . . . . . . . 29.21 . . 0.250 . . 113 ALA H . 113 ALA N parsed_2kqk 1
53 . . . . . . . . . . . . . . . . 24.40 . . 0.250 . . 115 LYS H . 115 LYS N parsed_2kqk 1
54 . . . . . . . . . . . . . . . . 21.82 . . 0.250 . . 116 ALA H . 116 ALA N parsed_2kqk 1
55 . . . . . . . . . . . . . . . . 13.56 . . 0.250 . . 119 ALA H . 119 ALA N parsed_2kqk 1
56 . . . . . . . . . . . . . . . . 23.08 . . 0.250 . . 120 ASP H . 120 ASP N parsed_2kqk 1
57 . . . . . . . . . . . . . . . . 25.31 . . 0.250 . . 121 TYR H . 121 TYR N parsed_2kqk 1
58 . . . . . . . . . . . . . . . . 29.21 . . 0.250 . . 122 LYS H . 122 LYS N parsed_2kqk 1
59 . . . . . . . . . . . . . . . . 17.76 . . 0.250 . . 123 SER H . 123 SER N parsed_2kqk 1
60 . . . . . . . . . . . . . . . . 21.00 . . 0.250 . . 124 LYS H . 124 LYS N parsed_2kqk 1
61 . . . . . . . . . . . . . . . . 21.07 . . 0.250 . . 125 ARG H . 125 ARG N parsed_2kqk 1
62 . . . . . . . . . . . . . . . . 1.93 . . 0.250 . . 126 GLU H . 126 GLU N parsed_2kqk 1
stop_
loop_
_RDC_constraint_comment_org.ID
_RDC_constraint_comment_org.Comment_text
_RDC_constraint_comment_org.Comment_begin_line
_RDC_constraint_comment_org.Comment_begin_column
_RDC_constraint_comment_org.Comment_end_line
_RDC_constraint_comment_org.Comment_end_column
_RDC_constraint_comment_org.Entry_ID
_RDC_constraint_comment_org.RDC_constraint_list_ID
1 "Orientation Magnitude Rhombicity ORI residue number" 1 1 1 55 parsed_2kqk 1
stop_
loop_
_RDC_constraint_parse_err.ID
_RDC_constraint_parse_err.Content
_RDC_constraint_parse_err.Begin_line
_RDC_constraint_parse_err.Begin_column
_RDC_constraint_parse_err.End_line
_RDC_constraint_parse_err.End_column
_RDC_constraint_parse_err.Entry_ID
_RDC_constraint_parse_err.RDC_constraint_list_ID
1
;
1 -17.1643 0.4802 200
# First atom Second atom RDC Error Weight Orientation
;
2 8 3 55 parsed_2kqk 1
2 1 4 73 4 74 parsed_2kqk 1
3 1 5 73 5 74 parsed_2kqk 1
4 1 6 73 6 74 parsed_2kqk 1
5 1 7 40 7 41 parsed_2kqk 1
6 1 8 39 8 40 parsed_2kqk 1
7 1 9 40 9 41 parsed_2kqk 1
8 1 10 39 10 40 parsed_2kqk 1
9 1 11 40 11 41 parsed_2kqk 1
10 1 12 39 12 40 parsed_2kqk 1
11 1 13 40 13 41 parsed_2kqk 1
12 1 14 73 14 74 parsed_2kqk 1
13 1 15 73 15 74 parsed_2kqk 1
14 1 16 40 16 41 parsed_2kqk 1
15 1 17 39 17 40 parsed_2kqk 1
16 1 18 39 18 40 parsed_2kqk 1
17 1 19 39 19 40 parsed_2kqk 1
18 1 20 40 20 41 parsed_2kqk 1
19 1 21 40 21 41 parsed_2kqk 1
20 1 22 40 22 41 parsed_2kqk 1
21 1 23 39 23 40 parsed_2kqk 1
22 1 24 41 24 42 parsed_2kqk 1
23 1 25 40 25 41 parsed_2kqk 1
24 1 26 39 26 40 parsed_2kqk 1
25 1 27 39 27 40 parsed_2kqk 1
26 1 28 39 28 40 parsed_2kqk 1
27 1 29 39 29 40 parsed_2kqk 1
28 1 30 40 30 41 parsed_2kqk 1
29 1 31 40 31 41 parsed_2kqk 1
30 1 32 41 32 42 parsed_2kqk 1
31 1 33 39 33 40 parsed_2kqk 1
32 1 34 40 34 41 parsed_2kqk 1
33 1 35 41 35 42 parsed_2kqk 1
34 1 36 39 36 40 parsed_2kqk 1
35 1 37 39 37 40 parsed_2kqk 1
36 1 38 41 38 42 parsed_2kqk 1
37 1 39 41 39 42 parsed_2kqk 1
38 1 40 40 40 41 parsed_2kqk 1
39 1 41 40 41 41 parsed_2kqk 1
40 1 42 40 42 41 parsed_2kqk 1
41 1 43 73 43 74 parsed_2kqk 1
42 1 44 39 44 40 parsed_2kqk 1
43 1 45 40 45 41 parsed_2kqk 1
44 1 46 39 46 40 parsed_2kqk 1
45 1 47 40 47 41 parsed_2kqk 1
46 1 48 40 48 41 parsed_2kqk 1
47 1 49 73 49 74 parsed_2kqk 1
48 1 50 73 50 74 parsed_2kqk 1
49 1 51 42 51 43 parsed_2kqk 1
50 1 52 41 52 42 parsed_2kqk 1
51 1 53 41 53 42 parsed_2kqk 1
52 1 54 42 54 43 parsed_2kqk 1
53 1 55 42 55 43 parsed_2kqk 1
54 1 56 42 56 43 parsed_2kqk 1
55 1 57 42 57 43 parsed_2kqk 1
56 1 58 42 58 43 parsed_2kqk 1
57 1 59 42 59 43 parsed_2kqk 1
58 1 60 73 60 74 parsed_2kqk 1
59 1 61 42 61 43 parsed_2kqk 1
60 1 62 42 62 43 parsed_2kqk 1
61 1 63 42 63 43 parsed_2kqk 1
62 1 64 42 64 43 parsed_2kqk 1
63 1 65 41 65 42 parsed_2kqk 1
stop_
save_
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