NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
606408 |
5kiz   |
30118 | cing | 2-parsed | STAR | distance | hydrogen bond | simple | 28 |
data_5kiz_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_5kiz
_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_5kiz 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_5kiz
_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 5kiz "Master copy" parsed_5kiz
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_5kiz
_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 5kiz.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_5kiz 1
1 5kiz.mr . . XPLOR/CNS 2 distance NOE ambi 2215 parsed_5kiz 1
1 5kiz.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 186 parsed_5kiz 1
1 5kiz.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 28 parsed_5kiz 1
1 5kiz.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_5kiz 1
stop_
save_
save_CNS/XPLOR_distance_constraints_4
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_5kiz
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 4
_Distance_constraint_list.Details "Generated by Wattos"
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . parsed_5kiz 1
2 1 . . . parsed_5kiz 1
3 1 . . . parsed_5kiz 1
4 1 . . . parsed_5kiz 1
5 1 . . . parsed_5kiz 1
6 1 . . . parsed_5kiz 1
7 1 . . . parsed_5kiz 1
8 1 . . . parsed_5kiz 1
9 1 . . . parsed_5kiz 1
10 1 . . . parsed_5kiz 1
11 1 . . . parsed_5kiz 1
12 1 . . . parsed_5kiz 1
13 1 . . . parsed_5kiz 1
14 1 . . . parsed_5kiz 1
15 1 . . . parsed_5kiz 1
16 1 . . . parsed_5kiz 1
17 1 . . . parsed_5kiz 1
18 1 . . . parsed_5kiz 1
19 1 . . . parsed_5kiz 1
20 1 . . . parsed_5kiz 1
21 1 . . . parsed_5kiz 1
22 1 . . . parsed_5kiz 1
23 1 . . . parsed_5kiz 1
24 1 . . . parsed_5kiz 1
25 1 . . . parsed_5kiz 1
26 1 . . . parsed_5kiz 1
27 1 . . . parsed_5kiz 1
28 1 . . . parsed_5kiz 1
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Assembly_atom_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Seq_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Resonance_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 . . . . . . . . . 343 . HN parsed_5kiz 1
1 1 2 . . . . . . . . . 242 . O parsed_5kiz 1
2 1 1 . . . . . . . . . 343 . N parsed_5kiz 1
2 1 2 . . . . . . . . . 242 . O parsed_5kiz 1
3 1 1 . . . . . . . . . 258 . HN parsed_5kiz 1
3 1 2 . . . . . . . . . 245 . O parsed_5kiz 1
4 1 1 . . . . . . . . . 258 . N parsed_5kiz 1
4 1 2 . . . . . . . . . 245 . O parsed_5kiz 1
5 1 1 . . . . . . . . . 248 . HN parsed_5kiz 1
5 1 2 . . . . . . . . . 337 . O parsed_5kiz 1
6 1 1 . . . . . . . . . 248 . N parsed_5kiz 1
6 1 2 . . . . . . . . . 337 . O parsed_5kiz 1
7 1 1 . . . . . . . . . 252 . HN parsed_5kiz 1
7 1 2 . . . . . . . . . 249 . O parsed_5kiz 1
8 1 1 . . . . . . . . . 252 . N parsed_5kiz 1
8 1 2 . . . . . . . . . 249 . O parsed_5kiz 1
9 1 1 . . . . . . . . . 277 . HN parsed_5kiz 1
9 1 2 . . . . . . . . . 252 . O parsed_5kiz 1
10 1 1 . . . . . . . . . 277 . N parsed_5kiz 1
10 1 2 . . . . . . . . . 252 . O parsed_5kiz 1
11 1 1 . . . . . . . . . 263 . HN parsed_5kiz 1
11 1 2 . . . . . . . . . 260 . O parsed_5kiz 1
12 1 1 . . . . . . . . . 263 . N parsed_5kiz 1
12 1 2 . . . . . . . . . 260 . O parsed_5kiz 1
13 1 1 . . . . . . . . . 265 . HN parsed_5kiz 1
13 1 2 . . . . . . . . . 261 . O parsed_5kiz 1
14 1 1 . . . . . . . . . 265 . N parsed_5kiz 1
14 1 2 . . . . . . . . . 261 . O parsed_5kiz 1
15 1 1 . . . . . . . . . 271 . HN parsed_5kiz 1
15 1 2 . . . . . . . . . 268 . O parsed_5kiz 1
16 1 1 . . . . . . . . . 271 . N parsed_5kiz 1
16 1 2 . . . . . . . . . 268 . O parsed_5kiz 1
17 1 1 . . . . . . . . . 285 . HN parsed_5kiz 1
17 1 2 . . . . . . . . . 282 . O parsed_5kiz 1
18 1 1 . . . . . . . . . 285 . N parsed_5kiz 1
18 1 2 . . . . . . . . . 282 . O parsed_5kiz 1
19 1 1 . . . . . . . . . 290 . HN parsed_5kiz 1
19 1 2 . . . . . . . . . 287 . O parsed_5kiz 1
20 1 1 . . . . . . . . . 290 . N parsed_5kiz 1
20 1 2 . . . . . . . . . 287 . O parsed_5kiz 1
21 1 1 . . . . . . . . . 344 . HN parsed_5kiz 1
21 1 2 . . . . . . . . . 318 . O parsed_5kiz 1
22 1 1 . . . . . . . . . 344 . N parsed_5kiz 1
22 1 2 . . . . . . . . . 318 . O parsed_5kiz 1
23 1 1 . . . . . . . . . 345 . HN parsed_5kiz 1
23 1 2 . . . . . . . . . 318 . O parsed_5kiz 1
24 1 1 . . . . . . . . . 345 . N parsed_5kiz 1
24 1 2 . . . . . . . . . 318 . O parsed_5kiz 1
25 1 1 . . . . . . . . . 342 . HN parsed_5kiz 1
25 1 2 . . . . . . . . . 320 . O parsed_5kiz 1
26 1 1 . . . . . . . . . 342 . N parsed_5kiz 1
26 1 2 . . . . . . . . . 320 . O parsed_5kiz 1
27 1 1 . . . . . . . . . 326 . HN parsed_5kiz 1
27 1 2 . . . . . . . . . 336 . O parsed_5kiz 1
28 1 1 . . . . . . . . . 326 . N parsed_5kiz 1
28 1 2 . . . . . . . . . 336 . O parsed_5kiz 1
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . 1.80 1.80 2.30 parsed_5kiz 1
2 1 . . . . . 2.80 2.80 3.30 parsed_5kiz 1
3 1 . . . . . 1.80 1.80 2.30 parsed_5kiz 1
4 1 . . . . . 2.80 2.80 3.30 parsed_5kiz 1
5 1 . . . . . 1.80 1.80 2.30 parsed_5kiz 1
6 1 . . . . . 2.80 2.80 3.30 parsed_5kiz 1
7 1 . . . . . 1.80 1.80 2.30 parsed_5kiz 1
8 1 . . . . . 2.80 2.80 3.30 parsed_5kiz 1
9 1 . . . . . 1.80 1.80 2.30 parsed_5kiz 1
10 1 . . . . . 2.80 2.80 3.30 parsed_5kiz 1
11 1 . . . . . 1.80 1.80 2.30 parsed_5kiz 1
12 1 . . . . . 2.80 2.80 3.30 parsed_5kiz 1
13 1 . . . . . 1.80 1.80 2.30 parsed_5kiz 1
14 1 . . . . . 2.80 2.80 3.30 parsed_5kiz 1
15 1 . . . . . 1.80 1.80 2.30 parsed_5kiz 1
16 1 . . . . . 2.80 2.80 3.30 parsed_5kiz 1
17 1 . . . . . 1.80 1.80 2.30 parsed_5kiz 1
18 1 . . . . . 2.80 2.80 3.30 parsed_5kiz 1
19 1 . . . . . 1.80 1.80 2.30 parsed_5kiz 1
20 1 . . . . . 2.80 2.80 3.30 parsed_5kiz 1
21 1 . . . . . 1.80 1.80 2.30 parsed_5kiz 1
22 1 . . . . . 2.80 2.80 3.30 parsed_5kiz 1
23 1 . . . . . 1.80 1.80 2.30 parsed_5kiz 1
24 1 . . . . . 2.80 2.80 3.30 parsed_5kiz 1
25 1 . . . . . 1.80 1.80 2.30 parsed_5kiz 1
26 1 . . . . . 2.80 2.80 3.30 parsed_5kiz 1
27 1 . . . . . 1.80 1.80 2.30 parsed_5kiz 1
28 1 . . . . . 2.80 2.80 3.30 parsed_5kiz 1
stop_
loop_
_Dist_constraint_comment_org.ID
_Dist_constraint_comment_org.Comment_text
_Dist_constraint_comment_org.Comment_begin_line
_Dist_constraint_comment_org.Comment_begin_column
_Dist_constraint_comment_org.Comment_end_line
_Dist_constraint_comment_org.Comment_end_column
_Dist_constraint_comment_org.Entry_ID
_Dist_constraint_comment_org.Distance_constraint_list_ID
1
;
List of hydrogen bond restraint generated based on previous calculations and deuterium exchange experiments
Analysis made on: 20150731
Hydrogen bound between residue 108 and residue 7
;
2 1 5 50 parsed_5kiz 1
2 "Hydrogen bound between residue 23 and residue 10" 11 1 11 50 parsed_5kiz 1
3 "Hydrogen bound between residue 13 and residue 102" 17 1 17 51 parsed_5kiz 1
4 "Hydrogen bound between residue 17 and residue 14" 23 1 23 50 parsed_5kiz 1
5 "Hydrogen bound between residue 42 and residue 17" 29 1 29 50 parsed_5kiz 1
6 "Hydrogen bound between residue 28 and residue 25" 35 1 35 50 parsed_5kiz 1
7 "Hydrogen bound between residue 30 and residue 26" 41 1 41 50 parsed_5kiz 1
8 "Hydrogen bound between residue 36 and residue 33" 47 1 47 50 parsed_5kiz 1
9 "Hydrogen bound between residue 50 and residue 47" 53 1 53 50 parsed_5kiz 1
10 "Hydrogen bound between residue 55 and residue 52" 59 1 59 50 parsed_5kiz 1
11 "Hydrogen bound between residue 109 and residue 83" 65 1 65 51 parsed_5kiz 1
12 "Hydrogen bound between residue 110 and residue 83" 71 1 71 51 parsed_5kiz 1
13 "Hydrogen bound between residue 107 and residue 85" 77 1 77 51 parsed_5kiz 1
14 "Hydrogen bound between residue 91 and residue 101" 83 1 83 51 parsed_5kiz 1
stop_
loop_
_Dist_constraint_parse_err.ID
_Dist_constraint_parse_err.Content
_Dist_constraint_parse_err.Begin_line
_Dist_constraint_parse_err.Begin_column
_Dist_constraint_parse_err.End_line
_Dist_constraint_parse_err.End_column
_Dist_constraint_parse_err.Entry_ID
_Dist_constraint_parse_err.Distance_constraint_list_ID
1 "# Restraints file 4: hbonds.tbl" 1 1 1 31 parsed_5kiz 1
stop_
save_
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