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 |
|
|
476173 |
1kr8   |
5282 | cing | 2-parsed | STAR | distance | NOE | simple | 10 |
data_1kr8_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1kr8
_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_1kr8 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1kr8
_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 1kr8 "Master copy" parsed_1kr8
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1kr8
_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 1kr8.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1kr8 1
1 1kr8.mr . . AMBER 2 distance NOE simple 10 parsed_1kr8 1
1 1kr8.mr . . AMBER 3 distance NOE simple 0 parsed_1kr8 1
1 1kr8.mr . . AMBER 4 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1kr8 1
1 1kr8.mr . . AMBER 5 distance NOE simple 0 parsed_1kr8 1
1 1kr8.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_1kr8 1
1 1kr8.mr . . AMBER 7 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_1kr8 1
1 1kr8.mr . . n/a 8 comment "Not applicable" "Not applicable" 0 parsed_1kr8 1
1 1kr8.mr . . "MR format" 9 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1kr8 1
stop_
save_
save_AMBER_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1kr8
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_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_1kr8 1
2 1 . . . parsed_1kr8 1
3 1 . . . parsed_1kr8 1
4 1 . . . parsed_1kr8 1
5 1 . . . parsed_1kr8 1
6 1 . . . parsed_1kr8 1
7 1 . . . parsed_1kr8 1
8 1 . . . parsed_1kr8 1
9 1 . . . parsed_1kr8 1
10 1 . . . parsed_1kr8 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 . . . . . . . . 1kr8_ambr001 1 G H1 parsed_1kr8 1
1 1 2 . . . . . . . . 1kr8_ambr001 7 C N3 parsed_1kr8 1
2 1 1 . . . . . . . . 1kr8_ambr001 1 G H21 parsed_1kr8 1
2 1 2 . . . . . . . . 1kr8_ambr001 7 C O2 parsed_1kr8 1
3 1 1 . . . . . . . . 1kr8_ambr001 1 G N1 parsed_1kr8 1
3 1 2 . . . . . . . . 1kr8_ambr001 7 C N3 parsed_1kr8 1
4 1 1 . . . . . . . . 1kr8_ambr001 1 G O6 parsed_1kr8 1
4 1 2 . . . . . . . . 1kr8_ambr001 7 C H42 parsed_1kr8 1
5 1 1 . . . . . . . . 1kr8_ambr001 1 G O6 parsed_1kr8 1
5 1 2 . . . . . . . . 1kr8_ambr001 7 C N4 parsed_1kr8 1
6 1 1 . . . . . . . . 1kr8_ambr001 2 C H41 parsed_1kr8 1
6 1 2 . . . . . . . . 1kr8_ambr001 6 G O6 parsed_1kr8 1
7 1 1 . . . . . . . . 1kr8_ambr001 2 C N3 parsed_1kr8 1
7 1 2 . . . . . . . . 1kr8_ambr001 6 G H1 parsed_1kr8 1
8 1 1 . . . . . . . . 1kr8_ambr001 2 C N3 parsed_1kr8 1
8 1 2 . . . . . . . . 1kr8_ambr001 6 G N1 parsed_1kr8 1
9 1 1 . . . . . . . . 1kr8_ambr001 2 C N4 parsed_1kr8 1
9 1 2 . . . . . . . . 1kr8_ambr001 6 G O6 parsed_1kr8 1
10 1 1 . . . . . . . . 1kr8_ambr001 2 C O2 parsed_1kr8 1
10 1 2 . . . . . . . . 1kr8_ambr001 6 G H21 parsed_1kr8 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 . . . . . 2.04 1.84 2.54 parsed_1kr8 1
2 1 . . . . . 1.95 1.75 2.45 parsed_1kr8 1
3 1 . . . . . 3.05 2.85 3.55 parsed_1kr8 1
4 1 . . . . . 2.00 1.80 2.50 parsed_1kr8 1
5 1 . . . . . 3.01 2.81 3.51 parsed_1kr8 1
6 1 . . . . . 2.00 1.80 2.50 parsed_1kr8 1
7 1 . . . . . 2.04 1.84 2.54 parsed_1kr8 1
8 1 . . . . . 3.05 2.85 3.55 parsed_1kr8 1
9 1 . . . . . 3.01 2.81 3.51 parsed_1kr8 1
10 1 . . . . . 1.95 1.75 2.45 parsed_1kr8 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
;
The atomnumbering does not correspond to the one in 1KR8.pdb. Instead the
atom numbers, as well as atom/residue names, correspond to default
naming/numbering convention in AMBER 6.0, the exception being the NOE
restraints converted by program mardi2amber (search for string "mardi" and
see the note). Nevertheless, all restraints are in SANDER6 readable format.
###################################################################
WC retraints, WC by Saenger
GA sheared mismatch is switched off
##################################################################
1 GUA H1 7 CYT N3 1.84 2.04
;
1 1 13 45 parsed_1kr8 1
2 "1 GUA H21 7 CYT O2 1.75 1.95" 18 1 19 45 parsed_1kr8 1
3 "1 GUA N1 7 CYT N3 2.85 3.05" 22 1 23 45 parsed_1kr8 1
4 "1 GUA O6 7 CYT H42 1.80 2.00" 26 1 27 45 parsed_1kr8 1
5 "1 GUA O6 7 CYT N4 2.81 3.01" 30 1 31 45 parsed_1kr8 1
6 "2 CYT H41 6 GUA O6 1.80 2.00" 34 1 35 45 parsed_1kr8 1
7 "2 CYT N3 6 GUA H1 1.84 2.04" 38 1 39 45 parsed_1kr8 1
8 "2 CYT N3 6 GUA N1 2.85 3.05" 42 1 43 45 parsed_1kr8 1
9 "2 CYT N4 6 GUA O6 2.81 3.01" 46 1 47 45 parsed_1kr8 1
10 "2 CYT O2 6 GUA H21 1.75 1.95" 50 1 51 45 parsed_1kr8 1
11
;
3 GUA H22 5 ADE N7 1.80 2.10
&rst
ixpk= 0, nxpk= 0, iat= 86, 142, r1= 1.30, r2= 1.80, r3= 2.10, r4= 2.60, &end
3 GUA N2 5 ADE N7 2.80 3.10
&rst
ixpk= 0, nxpk= 0, iat= 84, 142, r1= 2.30, r2= 2.80, r3= 3.10, r4= 3.60, &end
3 GUA N3 5 ADE H62 1.80 2.10
&rst
ixpk= 0, nxpk= 0, iat= 87, 147, r1= 1.30, r2= 1.80, r3= 2.10, r4= 2.60, &end
3 GUA N3 5 ADE N6 2.80 3.10
&rst
ixpk= 0, nxpk= 0, iat= 87, 145, r1= 2.30, r2= 2.80, r3= 3.10, r4= 3.60, &end
;
54 1 69 82 parsed_1kr8 1
stop_
save_
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