NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
515773 |
1yjj   |
cing | 2-parsed | STAR | distance | general distance | simple | 28 |
data_1yjj_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1yjj
_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_1yjj 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1yjj
_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 1yjj "Master copy" parsed_1yjj
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1yjj
_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 1yjj.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1yjj 1
1 1yjj.mr . . XPLOR/CNS 2 distance "general distance" simple 28 parsed_1yjj 1
1 1yjj.mr . . XPLOR/CNS 3 distance NOE simple 0 parsed_1yjj 1
1 1yjj.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_1yjj 1
1 1yjj.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1yjj 1
1 1yjj.mr . . XPLOR/CNS 6 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_1yjj 1
1 1yjj.mr . . XPLOR/CNS 7 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_1yjj 1
1 1yjj.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1yjj 1
stop_
save_
save_CNS/XPLOR_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1yjj
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "general distance"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 2
_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_1yjj 1
2 1 . . . parsed_1yjj 1
3 1 . . . parsed_1yjj 1
4 1 . . . parsed_1yjj 1
5 1 . . . parsed_1yjj 1
6 1 . . . parsed_1yjj 1
7 1 . . . parsed_1yjj 1
8 1 . . . parsed_1yjj 1
9 1 . . . parsed_1yjj 1
10 1 . . . parsed_1yjj 1
11 1 . . . parsed_1yjj 1
12 1 . . . parsed_1yjj 1
13 1 . . . parsed_1yjj 1
14 1 . . . parsed_1yjj 1
15 1 . . . parsed_1yjj 1
16 1 . . . parsed_1yjj 1
17 1 . . . parsed_1yjj 1
18 1 . . . parsed_1yjj 1
19 1 . . . parsed_1yjj 1
20 1 . . . parsed_1yjj 1
21 1 . . . parsed_1yjj 1
22 1 . . . parsed_1yjj 1
23 1 . . . parsed_1yjj 1
24 1 . . . parsed_1yjj 1
25 1 . . . parsed_1yjj 1
26 1 . . . parsed_1yjj 1
27 1 . . . parsed_1yjj 1
28 1 . . . parsed_1yjj 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 . . . . . . . . . 38 . N parsed_1yjj 1
1 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
2 1 1 . . . . . . . . . 39 . N parsed_1yjj 1
2 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
3 1 1 . . . . . . . . . 40 . N parsed_1yjj 1
3 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
4 1 1 . . . . . . . . . 41 . N parsed_1yjj 1
4 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
5 1 1 . . . . . . . . . 42 . N parsed_1yjj 1
5 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
6 1 1 . . . . . . . . . 43 . N parsed_1yjj 1
6 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
7 1 1 . . . . . . . . . 44 . N parsed_1yjj 1
7 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
8 1 1 . . . . . . . . . 45 . N parsed_1yjj 1
8 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
9 1 1 . . . . . . . . . 46 . N parsed_1yjj 1
9 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
10 1 1 . . . . . . . . . 47 . N parsed_1yjj 1
10 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
11 1 1 . . . . . . . . . 48 . N parsed_1yjj 1
11 1 2 . . . . . . . . . 107 . FE2 parsed_1yjj 1
12 1 1 . . . . . . . . . 84 . N parsed_1yjj 1
12 1 2 . . . . . . . . . 107 . FE2 parsed_1yjj 1
13 1 1 . . . . . . . . . 85 . N parsed_1yjj 1
13 1 2 . . . . . . . . . 107 . FE2 parsed_1yjj 1
14 1 1 . . . . . . . . . 86 . N parsed_1yjj 1
14 1 2 . . . . . . . . . 107 . FE2 parsed_1yjj 1
15 1 1 . . . . . . . . . 87 . N parsed_1yjj 1
15 1 2 . . . . . . . . . 107 . FE2 parsed_1yjj 1
16 1 1 . . . . . . . . . 38 . C parsed_1yjj 1
16 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
17 1 1 . . . . . . . . . 39 . C parsed_1yjj 1
17 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
18 1 1 . . . . . . . . . 40 . C parsed_1yjj 1
18 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
19 1 1 . . . . . . . . . 41 . C parsed_1yjj 1
19 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
20 1 1 . . . . . . . . . 42 . C parsed_1yjj 1
20 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
21 1 1 . . . . . . . . . 43 . C parsed_1yjj 1
21 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
22 1 1 . . . . . . . . . 44 . C parsed_1yjj 1
22 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
23 1 1 . . . . . . . . . 45 . C parsed_1yjj 1
23 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
24 1 1 . . . . . . . . . 46 . C parsed_1yjj 1
24 1 2 . . . . . . . . . 107 . FE1 parsed_1yjj 1
25 1 1 . . . . . . . . . 48 . C parsed_1yjj 1
25 1 2 . . . . . . . . . 107 . FE2 parsed_1yjj 1
26 1 1 . . . . . . . . . 84 . C parsed_1yjj 1
26 1 2 . . . . . . . . . 107 . FE2 parsed_1yjj 1
27 1 1 . . . . . . . . . 85 . C parsed_1yjj 1
27 1 2 . . . . . . . . . 107 . FE2 parsed_1yjj 1
28 1 1 . . . . . . . . . 86 . C parsed_1yjj 1
28 1 2 . . . . . . . . . 107 . FE2 parsed_1yjj 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 . . . . . 4.5 4.0 5.0 parsed_1yjj 1
2 1 . . . . . 4.4 3.9 4.9 parsed_1yjj 1
3 1 . . . . . 4.7 4.2 5.2 parsed_1yjj 1
4 1 . . . . . 3.9 3.4 4.4 parsed_1yjj 1
5 1 . . . . . 4.7 4.2 5.2 parsed_1yjj 1
6 1 . . . . . 4.5 4.0 5.0 parsed_1yjj 1
7 1 . . . . . 4.5 4.0 5.0 parsed_1yjj 1
8 1 . . . . . 4.0 3.5 4.5 parsed_1yjj 1
9 1 . . . . . 4.5 4.0 5.0 parsed_1yjj 1
10 1 . . . . . 4.4 3.9 4.9 parsed_1yjj 1
11 1 . . . . . 4.8 4.3 5.3 parsed_1yjj 1
12 1 . . . . . 4.7 4.2 5.2 parsed_1yjj 1
13 1 . . . . . 4.7 4.2 5.2 parsed_1yjj 1
14 1 . . . . . 4.6 4.1 5.1 parsed_1yjj 1
15 1 . . . . . 4.6 4.1 5.1 parsed_1yjj 1
16 1 . . . . . 5.7 4.9 6.5 parsed_1yjj 1
17 1 . . . . . 5.3 4.5 6.1 parsed_1yjj 1
18 1 . . . . . 5.5 4.7 6.3 parsed_1yjj 1
19 1 . . . . . 5.5 4.7 6.3 parsed_1yjj 1
20 1 . . . . . 5.8 5.0 6.6 parsed_1yjj 1
21 1 . . . . . 5.2 4.4 6.0 parsed_1yjj 1
22 1 . . . . . 5.2 4.4 6.0 parsed_1yjj 1
23 1 . . . . . 4.7 3.9 5.5 parsed_1yjj 1
24 1 . . . . . 5.3 4.5 6.1 parsed_1yjj 1
25 1 . . . . . 5.9 5.1 6.7 parsed_1yjj 1
26 1 . . . . . 6.3 5.5 7.1 parsed_1yjj 1
27 1 . . . . . 6.3 5.5 7.1 parsed_1yjj 1
28 1 . . . . . 5.9 5.1 6.7 parsed_1yjj 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
;
NOE table for oxidized Pdx.
NOE to side-chains of Tyr33, Trp106 have been removed
Paramagnetic 13C and 15N distance constraints to the metal center have been added
GaPdx restraints have been removed
Artificial broadening restraints have been removed
Table is set up in order of first residue of the constraint,
all constraints (N-C). N,ha,hb1,hb2,hg.... order of restraints.
Commented constraints were not identified unambigously
and are not used in the calculations.
Constraints which involve methyl groups, add 1 A
for each methyl involved. Constraints involving phe and tyr
ring protons, add 2.4 A.
Use sums of van der waals radii (1.8 A) for inner limit. Use a range of
1.8-3.0 A for strong, 1.8-4.0 for medium and 1.8-5.0 for weak NOEs.
Interresidue constraints, with 3d noes added 5A
15N - FE oxidized constraints
------------------------------------------------------------
;
2 1 21 63 parsed_1yjj 1
2
;
13C - FE oxidized constraints
------------------------------------------------------------
;
38 1 39 63 parsed_1yjj 1
stop_
save_
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