NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)
image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
34827 1kkw 5253 cing 2-parsed STAR distance hydrogen bond simple 

data_1kkw_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_1kkw 
    _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_1kkw   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_1kkw 
    _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   1kkw   "Master copy"    parsed_1kkw   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_1kkw 
    _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   1kkw.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"    0   parsed_1kkw   1   
        1   1kkw.mr   .   .    DISCOVER      2    stereochemistry           chirality          "Not applicable"    0   parsed_1kkw   1   
        1   1kkw.mr   .   .    XPLOR/CNS     3    distance                 "hydrogen bond"      simple             0   parsed_1kkw   1   
        1   1kkw.mr   .   .    XPLOR/CNS     4    distance                  NOE                 simple             0   parsed_1kkw   1   
        1   1kkw.mr   .   .   "MR format"    5   "nomenclature mapping"    "Not applicable"    "Not applicable"    0   parsed_1kkw   1   
    stop_

save_


save_CNS/XPLOR_distance_constraints_3
    _Distance_constraint_list.Sf_category         distance_constraints 
    _Distance_constraint_list.Entry_ID            parsed_1kkw 
    _Distance_constraint_list.ID                  1 
    _Distance_constraint_list.Constraint_type    "hydrogen bond" 
    _Distance_constraint_list.Constraint_file_ID  1 
    _Distance_constraint_list.Block_ID            3 
    _Distance_constraint_list.Details            "Generated by Wattos" 

    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   
;
hydrogen bonding restraints between the base pairs. These were determined
from the imino spectra.
;
   2   1   5   11   parsed_1kkw   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   
;
#distance         
!         
!hydrogen bonding restraints between the base pairs. These were determined
!from the imino spectra.      
!         
1:C_1:O2 1:G_10B:H22 1.74 2.1 50 50 1000   
1:C_1:N3 1:G_10B:H1 1.74 2.1 50 50 1000   
1:C_1:H42 1:G_10B:O6 1.74 2.1 50 50 1000   
1:C_2:O2 1:G_9B:H22 1.74 2.1 50 50 1000   
1:C_2:N3 1:G_9B:H1 1.74 2.1 50 50 1000
1:C_2:H42 1:G_9B:O6 1.74 2.1 50 50 1000
1:A_3:N1 1:T_8B:H3 1.74 2.1 50 50 1000
1:A_3:H61 1:T_8B:O4 1.74 2.1 50 50 1000
1:T_4:O2 1:G_7B:H1 1.74 2.1 50 50 1000
1:T_4:H3 1:G_7B:O6 1.74 2.1 50 50 1000
1:G_5:H22 1:C_6B:O2 1.74 2.1 50 50 1000
1:G_5:H1 1:C_6B:N3 1.74 2.1 50 50 1000
1:G_5:O6 1:C_6B:H42 1.74 2.1 50 50 1000
1:C_6:O2 1:G_5B:H22 1.74 2.1 50 50 1000
1:C_6:N3 1:G_5B:H1 1.74 2.1 50 50 1000
1:C_6:H42 1:G_5B:O6 1.74 2.1 50 50 1000
1:G_7:H1 1:T_4B:O2 1.74 2.1 50 50 1000
1:G_7:O6 1:T_4B:H3 1.74 2.1 50 50 1000
1:T_8:H3 1:A_3B:N1 1.74 2.1 50 50 1000
1:T_8:O4 1:A_3B:H61 1.74 2.1 50 50 1000
1:G_9:H22 1:C_2B:O2 1.74 2.1 50 50 1000
1:G_9:H1 1:C_2B:N3 1.74 2.1 50 50 1000
1:G_9:O6 1:C_2B:H42 1.74 2.1 50 50 1000
1:G_10:H22 1:C_1B:O2 1.74 2.1 50 50 1000
1:G_10:H1 1:C_1B:N3 1.74 2.1 50 50 1000
1:G_10:O6 1:C_1B:H42 1.74 2.1 50 50 1000
;
   1   1   31   40   parsed_1kkw   1   
    stop_

save_

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