NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
618736 |
5kh8   |
30108 | cing | 2-parsed | STAR | dipolar coupling | 77 |
data_5kh8_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_5kh8
_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_5kh8 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_5kh8
_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 5kh8 "Master copy" parsed_5kh8
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_5kh8
_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 5kh8.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_5kh8 1
1 5kh8.mr . . XPLOR/CNS 2 "dipolar coupling" "Not applicable" "Not applicable" 77 parsed_5kh8 1
1 5kh8.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_5kh8 1
1 5kh8.mr . . XPLOR/CNS 4 distance NOE simple 0 parsed_5kh8 1
1 5kh8.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_5kh8 1
stop_
save_
save_CNS/XPLOR_dipolar_coupling_2
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_5kh8
_RDC_constraint_list.ID 1
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 2
_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 . . . . . . . . . . . . . . . . -15.743 -18.262 -13.224 . . . 1 . C8 . 1 . H8 parsed_5kh8 1
2 . . . . . . . . . . . . . . . . 18.583 13.470 23.696 . . . 1 . N1 . 1 . H1 parsed_5kh8 1
3 . . . . . . . . . . . . . . . . 28.015 25.496 30.534 . . . 2 . C8 . 2 . H8 parsed_5kh8 1
4 . . . . . . . . . . . . . . . . -22.500 -25.090 -19.910 . . . 2 . C1' . 2 . H1' parsed_5kh8 1
5 . . . . . . . . . . . . . . . . 44.928 39.815 50.041 . . . 2 . N1 . 2 . H1 parsed_5kh8 1
6 . . . . . . . . . . . . . . . . 10.545 8.026 13.064 . . . 4 . C8 . 4 . H8 parsed_5kh8 1
7 . . . . . . . . . . . . . . . . 27.815 25.225 30.405 . . . 4 . C1' . 4 . H1' parsed_5kh8 1
8 . . . . . . . . . . . . . . . . -20.120 -25.233 -15.007 . . . 4 . N1 . 4 . H1 parsed_5kh8 1
9 . . . . . . . . . . . . . . . . -3.819 -6.338 -1.300 . . . 5 . C2 . 5 . H2 parsed_5kh8 1
10 . . . . . . . . . . . . . . . . -28.342 -30.932 -25.752 . . . 5 . C1' . 5 . H1' parsed_5kh8 1
11 . . . . . . . . . . . . . . . . -9.152 -11.671 -6.633 . . . 6 . C6 . 6 . H6 parsed_5kh8 1
12 . . . . . . . . . . . . . . . . 0.790 -1.800 3.380 . . . 6 . C1' . 6 . H1' parsed_5kh8 1
13 . . . . . . . . . . . . . . . . -23.722 -26.241 -21.203 . . . 7 . C8 . 7 . H8 parsed_5kh8 1
14 . . . . . . . . . . . . . . . . 5.385 2.795 7.975 . . . 7 . C1' . 7 . H1' parsed_5kh8 1
15 . . . . . . . . . . . . . . . . -3.359 -8.472 1.754 . . . 7 . N1 . 7 . H1 parsed_5kh8 1
16 . . . . . . . . . . . . . . . . 5.491 2.972 8.010 . . . 8 . C8 . 8 . H8 parsed_5kh8 1
17 . . . . . . . . . . . . . . . . -5.969 -8.559 -3.379 . . . 8 . C1' . 8 . H1' parsed_5kh8 1
18 . . . . . . . . . . . . . . . . 33.322 28.209 38.435 . . . 8 . N1 . 8 . H1 parsed_5kh8 1
19 . . . . . . . . . . . . . . . . -5.281 -7.871 -2.691 . . . 9 . C1' . 9 . H1' parsed_5kh8 1
20 . . . . . . . . . . . . . . . . 42.627 37.514 47.740 . . . 9 . N3 . 9 . H3 parsed_5kh8 1
21 . . . . . . . . . . . . . . . . 36.345 33.826 38.864 . . . 10 . C8 . 10 . H8 parsed_5kh8 1
22 . . . . . . . . . . . . . . . . 3.326 0.736 5.916 . . . 10 . C1' . 10 . H1' parsed_5kh8 1
23 . . . . . . . . . . . . . . . . 10.280 5.167 15.393 . . . 10 . N1 . 10 . H1 parsed_5kh8 1
24 . . . . . . . . . . . . . . . . 41.547 39.028 44.066 . . . 11 . C5 . 11 . H5 parsed_5kh8 1
25 . . . . . . . . . . . . . . . . 7.784 5.194 10.374 . . . 11 . C1' . 11 . H1' parsed_5kh8 1
26 . . . . . . . . . . . . . . . . -17.683 -22.796 -12.570 . . . 11 . N3 . 11 . H3 parsed_5kh8 1
27 . . . . . . . . . . . . . . . . 4.703 2.184 7.222 . . . 12 . C5 . 12 . H5 parsed_5kh8 1
28 . . . . . . . . . . . . . . . . -39.235 -44.348 -34.122 . . . 12 . N3 . 12 . H3 parsed_5kh8 1
29 . . . . . . . . . . . . . . . . -16.582 -19.172 -13.992 . . . 13 . C1' . 13 . H1' parsed_5kh8 1
30 . . . . . . . . . . . . . . . . 13.135 10.616 15.654 . . . 14 . C8 . 14 . H8 parsed_5kh8 1
31 . . . . . . . . . . . . . . . . 40.375 35.262 45.488 . . . 14 . N1 . 14 . H1 parsed_5kh8 1
32 . . . . . . . . . . . . . . . . 32.570 30.051 35.089 . . . 16 . C5 . 16 . H5 parsed_5kh8 1
33 . . . . . . . . . . . . . . . . 12.615 10.025 15.205 . . . 16 . C1' . 16 . H1' parsed_5kh8 1
34 . . . . . . . . . . . . . . . . -13.489 -16.008 -10.970 . . . 23 . C8 . 23 . H8 parsed_5kh8 1
35 . . . . . . . . . . . . . . . . -15.876 -18.466 -13.286 . . . 23 . C1' . 23 . H1' parsed_5kh8 1
36 . . . . . . . . . . . . . . . . -14.002 -19.115 -8.889 . . . 23 . N1 . 23 . H1 parsed_5kh8 1
37 . . . . . . . . . . . . . . . . 36.335 33.816 38.854 . . . 25 . C6 . 25 . H6 parsed_5kh8 1
38 . . . . . . . . . . . . . . . . -16.163 -18.682 -13.644 . . . 25 . C5 . 25 . H5 parsed_5kh8 1
39 . . . . . . . . . . . . . . . . 28.909 23.796 34.022 . . . 25 . N3 . 25 . H3 parsed_5kh8 1
40 . . . . . . . . . . . . . . . . 2.887 0.368 5.406 . . . 26 . C5 . 26 . H5 parsed_5kh8 1
41 . . . . . . . . . . . . . . . . 39.801 37.282 42.320 . . . 27 . C5 . 27 . H5 parsed_5kh8 1
42 . . . . . . . . . . . . . . . . 16.618 14.099 19.137 . . . 28 . C5 . 28 . H5 parsed_5kh8 1
43 . . . . . . . . . . . . . . . . 2.184 -0.335 4.703 . . . 28 . C6 . 28 . H6 parsed_5kh8 1
44 . . . . . . . . . . . . . . . . 15.748 13.158 18.338 . . . 28 . C1' . 28 . H1' parsed_5kh8 1
45 . . . . . . . . . . . . . . . . -20.222 -22.741 -17.703 . . . 29 . C5 . 29 . H5 parsed_5kh8 1
46 . . . . . . . . . . . . . . . . -2.791 -5.381 -0.201 . . . 30 . C1' . 30 . H1' parsed_5kh8 1
47 . . . . . . . . . . . . . . . . 34.101 28.988 39.214 . . . 30 . N1 . 30 . H1 parsed_5kh8 1
48 . . . . . . . . . . . . . . . . 31.447 28.928 33.966 . . . 31 . C8 . 31 . H8 parsed_5kh8 1
49 . . . . . . . . . . . . . . . . -27.953 -30.543 -25.363 . . . 31 . C1' . 31 . H1' parsed_5kh8 1
50 . . . . . . . . . . . . . . . . 38.698 33.585 43.811 . . . 31 . N1 . 31 . H1 parsed_5kh8 1
51 . . . . . . . . . . . . . . . . 30.789 28.270 33.308 . . . 32 . C2 . 32 . H2 parsed_5kh8 1
52 . . . . . . . . . . . . . . . . 15.214 12.624 17.804 . . . 33 . C1' . 33 . H1' parsed_5kh8 1
53 . . . . . . . . . . . . . . . . 22.224 19.705 24.743 . . . 33 . C8 . 33 . H8 parsed_5kh8 1
54 . . . . . . . . . . . . . . . . -3.226 -8.339 1.887 . . . 33 . N1 . 33 . H1 parsed_5kh8 1
55 . . . . . . . . . . . . . . . . -15.133 -17.652 -12.614 . . . 36 . C2 . 36 . H2 parsed_5kh8 1
56 . . . . . . . . . . . . . . . . 4.181 1.662 6.700 . . . 36 . C8 . 36 . H8 parsed_5kh8 1
57 . . . . . . . . . . . . . . . . 0.462 -2.128 3.052 . . . 36 . C1' . 36 . H1' parsed_5kh8 1
58 . . . . . . . . . . . . . . . . -8.802 -11.392 -6.212 . . . 37 . C1' . 37 . H1' parsed_5kh8 1
59 . . . . . . . . . . . . . . . . -30.086 -32.605 -27.567 . . . 38 . C5 . 38 . H5 parsed_5kh8 1
60 . . . . . . . . . . . . . . . . 37.127 34.608 39.646 . . . 38 . C6 . 38 . H6 parsed_5kh8 1
61 . . . . . . . . . . . . . . . . -33.417 -36.007 -30.827 . . . 38 . C1' . 38 . H1' parsed_5kh8 1
62 . . . . . . . . . . . . . . . . 31.903 26.790 37.016 . . . 38 . N3 . 38 . H3 parsed_5kh8 1
63 . . . . . . . . . . . . . . . . -11.927 -14.446 -9.408 . . . 39 . C8 . 39 . H8 parsed_5kh8 1
64 . . . . . . . . . . . . . . . . -38.780 -43.893 -33.667 . . . 39 . N1 . 39 . H1 parsed_5kh8 1
65 . . . . . . . . . . . . . . . . -29.104 -31.623 -26.585 . . . 40 . C2 . 40 . H2 parsed_5kh8 1
66 . . . . . . . . . . . . . . . . -30.292 -32.882 -27.702 . . . 41 . C1' . 41 . H1' parsed_5kh8 1
67 . . . . . . . . . . . . . . . . -5.436 -7.955 -2.917 . . . 42 . C2 . 42 . H2 parsed_5kh8 1
68 . . . . . . . . . . . . . . . . 32.323 29.804 34.842 . . . 42 . C8 . 42 . H8 parsed_5kh8 1
69 . . . . . . . . . . . . . . . . -26.463 -29.053 -23.873 . . . 42 . C1' . 42 . H1' parsed_5kh8 1
70 . . . . . . . . . . . . . . . . 23.082 20.563 25.601 . . . 43 . C6 . 43 . H6 parsed_5kh8 1
71 . . . . . . . . . . . . . . . . -11.196 -13.786 -8.606 . . . 43 . C1' . 43 . H1' parsed_5kh8 1
72 . . . . . . . . . . . . . . . . 14.633 12.114 17.152 . . . 43 . C5 . 43 . H5 parsed_5kh8 1
73 . . . . . . . . . . . . . . . . 1.519 -1.071 4.109 . . . 44 . C1' . 44 . H1' parsed_5kh8 1
74 . . . . . . . . . . . . . . . . 41.385 38.866 43.904 . . . 44 . C5 . 44 . H5 parsed_5kh8 1
75 . . . . . . . . . . . . . . . . 3.333 0.743 5.923 . . . 45 . C1' . 45 . H1' parsed_5kh8 1
76 . . . . . . . . . . . . . . . . -23.116 -28.229 -18.003 . . . 45 . N3 . 45 . H3 parsed_5kh8 1
77 . . . . . . . . . . . . . . . . -22.506 -25.025 -19.987 . . . 45 . C6 . 45 . H6 parsed_5kh8 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 "# Restraints file 1: FSW_Apo_RDC_total.xplr" 1 1 1 43 parsed_5kh8 1
stop_
save_
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