NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage program type subtype item_count
497414 2ku1 cing 2-parsed STAR distance PRE 40


data_2ku1_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_2ku1 
    _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_2ku1   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_2ku1 
    _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   2ku1   "Master copy"    parsed_2ku1   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_2ku1 
    _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   2ku1.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"     0   parsed_2ku1   1   
        1   2ku1.mr   .   .    XPLOR/CNS     2    distance                  PRE                "Not applicable"    40   parsed_2ku1   1   
        1   2ku1.mr   .   .    XPLOR/CNS     3    distance                  PRE                "Not applicable"     0   parsed_2ku1   1   
        1   2ku1.mr   .   .   "MR format"    4   "nomenclature mapping"    "Not applicable"    "Not applicable"     0   parsed_2ku1   1   
    stop_

save_


save_CNS/XPLOR_distance_constraints_2
    _Distance_constraint_list.Sf_category         distance_constraints 
    _Distance_constraint_list.Entry_ID            parsed_2ku1 
    _Distance_constraint_list.ID                  1 
    _Distance_constraint_list.Constraint_type     PRE 
    _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_2ku1   1   
         2   1   .   .   .   parsed_2ku1   1   
         3   1   .   .   .   parsed_2ku1   1   
         4   1   .   .   .   parsed_2ku1   1   
         5   1   .   .   .   parsed_2ku1   1   
         6   1   .   .   .   parsed_2ku1   1   
         7   1   .   .   .   parsed_2ku1   1   
         8   1   .   .   .   parsed_2ku1   1   
         9   1   .   .   .   parsed_2ku1   1   
        10   1   .   .   .   parsed_2ku1   1   
        11   1   .   .   .   parsed_2ku1   1   
        12   1   .   .   .   parsed_2ku1   1   
        13   1   .   .   .   parsed_2ku1   1   
        14   1   .   .   .   parsed_2ku1   1   
        15   1   .   .   .   parsed_2ku1   1   
        16   1   .   .   .   parsed_2ku1   1   
        17   1   .   .   .   parsed_2ku1   1   
        18   1   .   .   .   parsed_2ku1   1   
        19   1   .   .   .   parsed_2ku1   1   
        20   1   .   .   .   parsed_2ku1   1   
        21   1   .   .   .   parsed_2ku1   1   
        22   1   .   .   .   parsed_2ku1   1   
        23   1   .   .   .   parsed_2ku1   1   
        24   1   .   .   .   parsed_2ku1   1   
        25   1   .   .   .   parsed_2ku1   1   
        26   1   .   .   .   parsed_2ku1   1   
        27   1   .   .   .   parsed_2ku1   1   
        28   1   .   .   .   parsed_2ku1   1   
        29   1   .   .   .   parsed_2ku1   1   
        30   1   .   .   .   parsed_2ku1   1   
        31   1   .   .   .   parsed_2ku1   1   
        32   1   .   .   .   parsed_2ku1   1   
        33   1   .   .   .   parsed_2ku1   1   
        34   1   .   .   .   parsed_2ku1   1   
        35   1   .   .   .   parsed_2ku1   1   
        36   1   .   .   .   parsed_2ku1   1   
        37   1   .   .   .   parsed_2ku1   1   
        38   1   .   .   .   parsed_2ku1   1   
        39   1   .   .   .   parsed_2ku1   1   
        40   1   .   .   .   parsed_2ku1   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   .   .   .   .   .   .   .   .   A    99   .   HE1   parsed_2ku1   1   
         1   1   2   .   .   .   .   .   .   .   .   .   120   .   OS1   parsed_2ku1   1   
         2   1   1   .   .   .   .   .   .   .   .   A   101   .   HE1   parsed_2ku1   1   
         2   1   2   .   .   .   .   .   .   .   .   .   120   .   OS1   parsed_2ku1   1   
         3   1   1   .   .   .   .   .   .   .   .   A   106   .   HE1   parsed_2ku1   1   
         3   1   2   .   .   .   .   .   .   .   .   .   120   .   OS1   parsed_2ku1   1   
         4   1   1   .   .   .   .   .   .   .   .   A    99   .   HE1   parsed_2ku1   1   
         4   1   2   .   .   .   .   .   .   .   .   .   172   .   OS1   parsed_2ku1   1   
         5   1   1   .   .   .   .   .   .   .   .   A   101   .   HE1   parsed_2ku1   1   
         5   1   2   .   .   .   .   .   .   .   .   .   172   .   OS1   parsed_2ku1   1   
         6   1   1   .   .   .   .   .   .   .   .   A   106   .   HE1   parsed_2ku1   1   
         6   1   2   .   .   .   .   .   .   .   .   .   172   .   OS1   parsed_2ku1   1   
         7   1   1   .   .   .   .   .   .   .   .   A    99   .   HE1   parsed_2ku1   1   
         7   1   2   .   .   .   .   .   .   .   .   .   195   .   OS1   parsed_2ku1   1   
         8   1   1   .   .   .   .   .   .   .   .   A   101   .   HE1   parsed_2ku1   1   
         8   1   2   .   .   .   .   .   .   .   .   .   195   .   OS1   parsed_2ku1   1   
         9   1   1   .   .   .   .   .   .   .   .   A   106   .   HE1   parsed_2ku1   1   
         9   1   2   .   .   .   .   .   .   .   .   .   195   .   OS1   parsed_2ku1   1   
        10   1   1   .   .   .   .   .   .   .   .   A    99   .   HE1   parsed_2ku1   1   
        10   1   2   .   .   .   .   .   .   .   .   .   207   .   OS1   parsed_2ku1   1   
        11   1   1   .   .   .   .   .   .   .   .   A   101   .   HE1   parsed_2ku1   1   
        11   1   2   .   .   .   .   .   .   .   .   .   207   .   OS1   parsed_2ku1   1   
        12   1   1   .   .   .   .   .   .   .   .   A   106   .   HE1   parsed_2ku1   1   
        12   1   2   .   .   .   .   .   .   .   .   .   207   .   OS1   parsed_2ku1   1   
        13   1   1   .   .   .   .   .   .   .   .   A    99   .   HE1   parsed_2ku1   1   
        13   1   2   .   .   .   .   .   .   .   .   .   215   .   OS1   parsed_2ku1   1   
        14   1   1   .   .   .   .   .   .   .   .   A   101   .   HE1   parsed_2ku1   1   
        14   1   2   .   .   .   .   .   .   .   .   .   215   .   OS1   parsed_2ku1   1   
        15   1   1   .   .   .   .   .   .   .   .   A   106   .   HE1   parsed_2ku1   1   
        15   1   2   .   .   .   .   .   .   .   .   .   215   .   OS1   parsed_2ku1   1   
        16   1   1   .   .   .   .   .   .   .   .   A    99   .   HE1   parsed_2ku1   1   
        16   1   2   .   .   .   .   .   .   .   .   .   243   .   OS1   parsed_2ku1   1   
        17   1   1   .   .   .   .   .   .   .   .   A   101   .   HE1   parsed_2ku1   1   
        17   1   2   .   .   .   .   .   .   .   .   .   243   .   OS1   parsed_2ku1   1   
        18   1   1   .   .   .   .   .   .   .   .   A   106   .   HE1   parsed_2ku1   1   
        18   1   2   .   .   .   .   .   .   .   .   .   243   .   OS1   parsed_2ku1   1   
        19   1   1   .   .   .   .   .   .   .   .   G    99   .   HE1   parsed_2ku1   1   
        19   1   2   .   .   .   .   .   .   .   .   .   120   .   OS1   parsed_2ku1   1   
        20   1   1   .   .   .   .   .   .   .   .   G   101   .   HE1   parsed_2ku1   1   
        20   1   2   .   .   .   .   .   .   .   .   .   120   .   OS1   parsed_2ku1   1   
        21   1   1   .   .   .   .   .   .   .   .   G   106   .   HE1   parsed_2ku1   1   
        21   1   2   .   .   .   .   .   .   .   .   .   120   .   OS1   parsed_2ku1   1   
        22   1   1   .   .   .   .   .   .   .   .   G    99   .   HE1   parsed_2ku1   1   
        22   1   2   .   .   .   .   .   .   .   .   .   172   .   OS1   parsed_2ku1   1   
        23   1   1   .   .   .   .   .   .   .   .   G   101   .   HE1   parsed_2ku1   1   
        23   1   2   .   .   .   .   .   .   .   .   .   172   .   OS1   parsed_2ku1   1   
        24   1   1   .   .   .   .   .   .   .   .   G   106   .   HE1   parsed_2ku1   1   
        24   1   2   .   .   .   .   .   .   .   .   .   172   .   OS1   parsed_2ku1   1   
        25   1   1   .   .   .   .   .   .   .   .   G    99   .   HE1   parsed_2ku1   1   
        25   1   2   .   .   .   .   .   .   .   .   .   195   .   OS1   parsed_2ku1   1   
        26   1   1   .   .   .   .   .   .   .   .   G   101   .   HE1   parsed_2ku1   1   
        26   1   2   .   .   .   .   .   .   .   .   .   195   .   OS1   parsed_2ku1   1   
        27   1   1   .   .   .   .   .   .   .   .   G   106   .   HE1   parsed_2ku1   1   
        27   1   2   .   .   .   .   .   .   .   .   .   195   .   OS1   parsed_2ku1   1   
        28   1   1   .   .   .   .   .   .   .   .   G    99   .   HE1   parsed_2ku1   1   
        28   1   2   .   .   .   .   .   .   .   .   .   207   .   OS1   parsed_2ku1   1   
        29   1   1   .   .   .   .   .   .   .   .   G   101   .   HE1   parsed_2ku1   1   
        29   1   2   .   .   .   .   .   .   .   .   .   207   .   OS1   parsed_2ku1   1   
        30   1   1   .   .   .   .   .   .   .   .   G   106   .   HE1   parsed_2ku1   1   
        30   1   2   .   .   .   .   .   .   .   .   .   207   .   OS1   parsed_2ku1   1   
        31   1   1   .   .   .   .   .   .   .   .   G    99   .   HE1   parsed_2ku1   1   
        31   1   2   .   .   .   .   .   .   .   .   .   215   .   OS1   parsed_2ku1   1   
        32   1   1   .   .   .   .   .   .   .   .   G   101   .   HE1   parsed_2ku1   1   
        32   1   2   .   .   .   .   .   .   .   .   .   215   .   OS1   parsed_2ku1   1   
        33   1   1   .   .   .   .   .   .   .   .   G   106   .   HE1   parsed_2ku1   1   
        33   1   2   .   .   .   .   .   .   .   .   .   215   .   OS1   parsed_2ku1   1   
        34   1   1   .   .   .   .   .   .   .   .   G   106   .   HE1   parsed_2ku1   1   
        34   1   2   .   .   .   .   .   .   .   .   .   243   .   OS1   parsed_2ku1   1   
        35   1   1   .   .   .   .   .   .   .   .   .   140   .   HE1   parsed_2ku1   1   
        35   1   2   .   .   .   .   .   .   .   .   .   120   .   OS1   parsed_2ku1   1   
        36   1   1   .   .   .   .   .   .   .   .   .   140   .   HE1   parsed_2ku1   1   
        36   1   2   .   .   .   .   .   .   .   .   .   172   .   OS1   parsed_2ku1   1   
        37   1   1   .   .   .   .   .   .   .   .   .   140   .   HE1   parsed_2ku1   1   
        37   1   2   .   .   .   .   .   .   .   .   .   195   .   OS1   parsed_2ku1   1   
        38   1   1   .   .   .   .   .   .   .   .   .   140   .   HE1   parsed_2ku1   1   
        38   1   2   .   .   .   .   .   .   .   .   .   207   .   OS1   parsed_2ku1   1   
        39   1   1   .   .   .   .   .   .   .   .   .   140   .   HE1   parsed_2ku1   1   
        39   1   2   .   .   .   .   .   .   .   .   .   215   .   OS1   parsed_2ku1   1   
        40   1   1   .   .   .   .   .   .   .   .   .   140   .   HE1   parsed_2ku1   1   
        40   1   2   .   .   .   .   .   .   .   .   .   243   .   OS1   parsed_2ku1   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   .   .   .   .   .   24.0   1.8   26.0   parsed_2ku1   1   
         2   1   .   .   .   .   .   23.5   1.8   25.5   parsed_2ku1   1   
         3   1   .   .   .   .   .   20.6   1.8   22.6   parsed_2ku1   1   
         4   1   .   .   .   .   .   20.1   1.8   22.1   parsed_2ku1   1   
         5   1   .   .   .   .   .   20.5   1.8   22.5   parsed_2ku1   1   
         6   1   .   .   .   .   .   18.9   1.8   20.9   parsed_2ku1   1   
         7   1   .   .   .   .   .   17.5   1.8   19.5   parsed_2ku1   1   
         8   1   .   .   .   .   .   18.0   1.8   20.0   parsed_2ku1   1   
         9   1   .   .   .   .   .   17.3   1.8   19.3   parsed_2ku1   1   
        10   1   .   .   .   .   .   21.0   1.8   23.0   parsed_2ku1   1   
        11   1   .   .   .   .   .   21.9   1.8   23.9   parsed_2ku1   1   
        12   1   .   .   .   .   .   20.7   1.8   22.7   parsed_2ku1   1   
        13   1   .   .   .   .   .   17.6   1.8   19.6   parsed_2ku1   1   
        14   1   .   .   .   .   .   18.2   1.8   20.2   parsed_2ku1   1   
        15   1   .   .   .   .   .   17.6   1.8   19.6   parsed_2ku1   1   
        16   1   .   .   .   .   .   23.2   1.8   25.2   parsed_2ku1   1   
        17   1   .   .   .   .   .   23.8   1.8   25.8   parsed_2ku1   1   
        18   1   .   .   .   .   .   21.8   1.8   23.8   parsed_2ku1   1   
        19   1   .   .   .   .   .   19.3   1.8   21.3   parsed_2ku1   1   
        20   1   .   .   .   .   .   19.5   1.8   21.5   parsed_2ku1   1   
        21   1   .   .   .   .   .   19.1   1.8   21.1   parsed_2ku1   1   
        22   1   .   .   .   .   .   31.6   1.8   33.6   parsed_2ku1   1   
        23   1   .   .   .   .   .   31.4   1.8   33.4   parsed_2ku1   1   
        24   1   .   .   .   .   .   28.7   1.8   30.7   parsed_2ku1   1   
        25   1   .   .   .   .   .   31.0   1.8   33.0   parsed_2ku1   1   
        26   1   .   .   .   .   .   29.1   1.8   31.1   parsed_2ku1   1   
        27   1   .   .   .   .   .   27.2   1.8   29.2   parsed_2ku1   1   
        28   1   .   .   .   .   .   33.6   1.8   35.7   parsed_2ku1   1   
        29   1   .   .   .   .   .   32.2   1.8   34.4   parsed_2ku1   1   
        30   1   .   .   .   .   .   29.9   1.8   31.9   parsed_2ku1   1   
        31   1   .   .   .   .   .   31.7   1.8   33.7   parsed_2ku1   1   
        32   1   .   .   .   .   .   29.9   1.8   31.9   parsed_2ku1   1   
        33   1   .   .   .   .   .   28.9   1.8   30.9   parsed_2ku1   1   
        34   1   .   .   .   .   .   35.5   1.8   41.4   parsed_2ku1   1   
        35   1   .   .   .   .   .   22.6   1.8   24.6   parsed_2ku1   1   
        36   1   .   .   .   .   .   16.5   1.8   18.5   parsed_2ku1   1   
        37   1   .   .   .   .   .   18.5   1.8   20.5   parsed_2ku1   1   
        38   1   .   .   .   .   .   16.9   1.8   18.9   parsed_2ku1   1   
        39   1   .   .   .   .   .   21.6   1.8   23.6   parsed_2ku1   1   
        40   1   .   .   .   .   .   15.9   1.8   17.9   parsed_2ku1   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   31.2/1.38   51   76   51   87   parsed_2ku1   1   
        2   22.8/1.38   52   76   52   87   parsed_2ku1   1   
        3   25.5/1.38   53   76   53   87   parsed_2ku1   1   
        4   23.3/1.38   54   76   54   87   parsed_2ku1   1   
        5   29.8/1.38   55   76   55   87   parsed_2ku1   1   
        6   22.0/1.38   56   76   56   87   parsed_2ku1   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   
;
# 2010-02-10
# IN.A.tbl
# These are the original restraints extracted from the PRE measurements on 'B' peak.
# They represent the 'IN' state of the gate.
# In the final PDB the chains go A,B...G, in 1PMA, they go A,C,D..H (B is beta subunit) 
# Substract 100 from the residue number to get the 1PMA (Lowe et al. 1995). 
# residue numbering. The OS1 atom does not exist in the submitted structure - it came
# from the MTSL spin label, which was removed for the PDB submission
;
    1   1    8   68   parsed_2ku1   1   
        2   
;
# OUT.G.tbl
# These are the original restraints extracted from the PRE measurements on 'A' peak
# They represent the 'OUT' state of the gate.
;
   28   1   30   45   parsed_2ku1   1   
        3   
;
# M40.tbl
# These are the original restraints extracted from the PRE measurements on 'M40' peak
# They were used to restrain the spin label to reasonable configuration
;
   47   1   49   71   parsed_2ku1   1   
        4   
;
# amide.tbl
# These are the original restraints extracted from the PRE measurements of amide spectra
# when TEMPO spin label was attached to position 4 (G4C mutant)
# As above, the O2 atom does not exist in the structure - the spin label was removed for 
# the PDB submission and Gly HA atom added in the place of the removed spin label.
# Substract 100 to get the original 1PMA atom numbering. 
# This data was acquired on the alphaSR WT
;
   57   1   63   42   parsed_2ku1   1   
    stop_

save_





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