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 item_count
535911 2llq 18084 cing 2-parsed STAR dipolar coupling 38


data_2llq_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_2llq 
    _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_2llq   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_2llq 
    _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   2llq   "Master copy"    parsed_2llq   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_2llq 
    _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   2llq.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"     0   parsed_2llq   1   
        1   2llq.mr   .   .    XPLOR/CNS     2    distance                  NOE                 simple             67   parsed_2llq   1   
        1   2llq.mr   .   .    XPLOR/CNS     3   "dihedral angle"          "Not applicable"    "Not applicable"    34   parsed_2llq   1   
        1   2llq.mr   .   .    XPLOR/CNS     4    distance                 "hydrogen bond"      simple             28   parsed_2llq   1   
        1   2llq.mr   .   .    XPLOR/CNS     5   "dipolar coupling"        "Not applicable"    "Not applicable"    38   parsed_2llq   1   
        1   2llq.mr   .   .   "MR format"    6   "nomenclature mapping"    "Not applicable"    "Not applicable"     0   parsed_2llq   1   
    stop_

save_


save_CNS/XPLOR_dipolar_coupling_5
    _RDC_constraint_list.Sf_category         RDC_constraints 
    _RDC_constraint_list.Entry_ID            parsed_2llq 
    _RDC_constraint_list.ID                  1 
    _RDC_constraint_list.Constraint_file_ID  1 
    _RDC_constraint_list.Block_ID            5 
    _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   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -4.818   .   .   .   .   A    83   .   N   A    83   .   HN   parsed_2llq   1   
         2   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -4.117   .   .   .   .   A    84   .   N   A    84   .   HN   parsed_2llq   1   
         3   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -15.644   .   .   .   .   A    85   .   N   A    85   .   HN   parsed_2llq   1   
         4   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -12.519   .   .   .   .   A    86   .   N   A    86   .   HN   parsed_2llq   1   
         5   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -2.935   .   .   .   .   A    87   .   N   A    87   .   HN   parsed_2llq   1   
         6   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     0.364   .   .   .   .   A    88   .   N   A    88   .   HN   parsed_2llq   1   
         7   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -12.064   .   .   .   .   A    89   .   N   A    89   .   HN   parsed_2llq   1   
         8   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -4.507   .   .   .   .   A    90   .   N   A    90   .   HN   parsed_2llq   1   
         9   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     8.311   .   .   .   .   A    91   .   N   A    91   .   HN   parsed_2llq   1   
        10   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -9.946   .   .   .   .   A    92   .   N   A    92   .   HN   parsed_2llq   1   
        11   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    20.344   .   .   .   .   A   102   .   N   A   102   .   HN   parsed_2llq   1   
        12   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    12.078   .   .   .   .   A   103   .   N   A   103   .   HN   parsed_2llq   1   
        13   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    11.662   .   .   .   .   A   104   .   N   A   104   .   HN   parsed_2llq   1   
        14   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    17.011   .   .   .   .   A   105   .   N   A   105   .   HN   parsed_2llq   1   
        15   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    18.412   .   .   .   .   A   106   .   N   A   106   .   HN   parsed_2llq   1   
        16   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    12.347   .   .   .   .   A   108   .   N   A   108   .   HN   parsed_2llq   1   
        17   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    19.729   .   .   .   .   A   109   .   N   A   109   .   HN   parsed_2llq   1   
        18   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    17.55    .   .   .   .   A   110   .   N   A   110   .   HN   parsed_2llq   1   
        19   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     6.868   .   .   .   .   A   111   .   N   A   111   .   HN   parsed_2llq   1   
        20   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    15.166   .   .   .   .   A   112   .   N   A   112   .   HN   parsed_2llq   1   
        21   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -15.732   .   .   .   .   A   118   .   N   A   118   .   HN   parsed_2llq   1   
        22   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -17.166   .   .   .   .   A   119   .   N   A   119   .   HN   parsed_2llq   1   
        23   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     9.445   .   .   .   .   A   120   .   N   A   120   .   HN   parsed_2llq   1   
        24   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -13.291   .   .   .   .   A   121   .   N   A   121   .   HN   parsed_2llq   1   
        25   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -14.187   .   .   .   .   A   122   .   N   A   122   .   HN   parsed_2llq   1   
        26   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -7.315   .   .   .   .   A   123   .   N   A   123   .   HN   parsed_2llq   1   
        27   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -5.901   .   .   .   .   A   124   .   N   A   124   .   HN   parsed_2llq   1   
        28   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -12.242   .   .   .   .   A   125   .   N   A   125   .   HN   parsed_2llq   1   
        29   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -15.178   .   .   .   .   A   126   .   N   A   126   .   HN   parsed_2llq   1   
        30   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -4.41    .   .   .   .   A   127   .   N   A   127   .   HN   parsed_2llq   1   
        31   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -7.828   .   .   .   .   A   128   .   N   A   128   .   HN   parsed_2llq   1   
        32   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    13.597   .   .   .   .   A   138   .   N   A   138   .   HN   parsed_2llq   1   
        33   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    19.195   .   .   .   .   A   139   .   N   A   139   .   HN   parsed_2llq   1   
        34   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    18.909   .   .   .   .   A   140   .   N   A   140   .   HN   parsed_2llq   1   
        35   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    16.271   .   .   .   .   A   141   .   N   A   141   .   HN   parsed_2llq   1   
        36   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    18.372   .   .   .   .   A   142   .   N   A   142   .   HN   parsed_2llq   1   
        37   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    24.777   .   .   .   .   A   143   .   N   A   143   .   HN   parsed_2llq   1   
        38   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    13.628   .   .   .   .   A   144   .   N   A   144   .   HN   parsed_2llq   1   
    stop_


    loop_
        _RDC_constraint_comment_org.ID 
        _RDC_constraint_comment_org.Comment_text 
        _RDC_constraint_comment_org.Comment_begin_line 
        _RDC_constraint_comment_org.Comment_begin_column 
        _RDC_constraint_comment_org.Comment_end_line 
        _RDC_constraint_comment_org.Comment_end_column 
        _RDC_constraint_comment_org.Entry_ID 
        _RDC_constraint_comment_org.RDC_constraint_list_ID 

        1   
;
Dipolar couplings measured in ~17mg/ml Pf1 at 20mM Tris-d11, 50mM NaCl,
5mM CaCl2, pH 7.0. The quadrapolar splitting of the liquid crystal
is 16.6 Hz
38 NH Couplings
;
   1   1   4   18   parsed_2llq   1   
    stop_

save_





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