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 item_count
553916 2ls0 18404 cing 2-parsed STAR distance general distance ambi 12


data_2ls0_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_2ls0 
    _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_2ls0   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_2ls0 
    _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   2ls0   "Master copy"    parsed_2ls0   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_2ls0 
    _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   2ls0.mr   .   .   "MR format"    1    comment                  "Not applicable"      "Not applicable"       0   parsed_2ls0   1   
        1   2ls0.mr   .   .    XPLOR/CNS     2    distance                  NOE                   simple             1954   parsed_2ls0   1   
        1   2ls0.mr   .   .    XPLOR/CNS     3    distance                 "hydrogen bond"        simple               67   parsed_2ls0   1   
        1   2ls0.mr   .   .    XPLOR/CNS     4   "dihedral angle"          "Not applicable"      "Not applicable"     187   parsed_2ls0   1   
        1   2ls0.mr   .   .    XPLOR/CNS     5   "coupling constant"       "Not applicable"      "Not applicable"       0   parsed_2ls0   1   
        1   2ls0.mr   .   .    XPLOR/CNS     6   "chemical shift"          "Not applicable"      "Not applicable"       0   parsed_2ls0   1   
        1   2ls0.mr   .   .    XPLOR/CNS     7   "chemical shift"          "Not applicable"      "Not applicable"       0   parsed_2ls0   1   
        1   2ls0.mr   .   .    XPLOR/CNS     8    distance                 "general distance"     ambi                 12   parsed_2ls0   1   
        1   2ls0.mr   .   .   "MR format"    9   "nomenclature mapping"    "Not applicable"      "Not applicable"       0   parsed_2ls0   1   
    stop_

save_


save_CNS/XPLOR_distance_constraints_8
    _Distance_constraint_list.Sf_category         distance_constraints 
    _Distance_constraint_list.Entry_ID            parsed_2ls0 
    _Distance_constraint_list.ID                  1 
    _Distance_constraint_list.Constraint_type    "general distance" 
    _Distance_constraint_list.Constraint_file_ID  1 
    _Distance_constraint_list.Block_ID            8 
    _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_2ls0   1   
         2   1   .   .   .   parsed_2ls0   1   
         3   1   .   .   .   parsed_2ls0   1   
         4   1   .   .   .   parsed_2ls0   1   
         5   1   .   .   .   parsed_2ls0   1   
         6   1   .   .   .   parsed_2ls0   1   
         7   1   .   .   .   parsed_2ls0   1   
         8   1   .   .   .   parsed_2ls0   1   
         9   1   .   .   .   parsed_2ls0   1   
        10   1   .   .   .   parsed_2ls0   1   
        11   1   .   .   .   parsed_2ls0   1   
        12   1   .   .   .   parsed_2ls0   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   .   .   .   .   .   .   .   .   .    22   .   HB2    parsed_2ls0   1   
         1   1   2   .   .   .   .   .   .   .   .   .   126   .   CD2    parsed_2ls0   1   
         1   1   2   .   .   .   .   .   .   .   .   .   126   .   CE1    parsed_2ls0   1   
         2   1   1   .   .   .   .   .   .   .   .   .    24   .   HB1    parsed_2ls0   1   
         2   1   2   .   .   .   .   .   .   .   .   .    81   .   CD2    parsed_2ls0   1   
         2   1   2   .   .   .   .   .   .   .   .   .    81   .   CE1    parsed_2ls0   1   
         3   1   1   .   .   .   .   .   .   .   .   .    30   .   HB2    parsed_2ls0   1   
         3   1   2   .   .   .   .   .   .   .   .   .    50   .   CD1    parsed_2ls0   1   
         3   1   2   .   .   .   .   .   .   .   .   .    50   .   CD2    parsed_2ls0   1   
         3   1   2   .   .   .   .   .   .   .   .   .    50   .   CE2    parsed_2ls0   1   
         4   1   1   .   .   .   .   .   .   .   .   .    31   .   HB2    parsed_2ls0   1   
         4   1   2   .   .   .   .   .   .   .   .   .    36   .   CD1    parsed_2ls0   1   
         4   1   2   .   .   .   .   .   .   .   .   .    36   .   CH2    parsed_2ls0   1   
         4   1   2   .   .   .   .   .   .   .   .   .    36   .   CZ3    parsed_2ls0   1   
         5   1   1   .   .   .   .   .   .   .   .   .    31   .   HG2    parsed_2ls0   1   
         5   1   2   .   .   .   .   .   .   .   .   .    36   .   CD1    parsed_2ls0   1   
         5   1   2   .   .   .   .   .   .   .   .   .    36   .   CH2    parsed_2ls0   1   
         5   1   2   .   .   .   .   .   .   .   .   .    36   .   CZ3    parsed_2ls0   1   
         6   1   1   .   .   .   .   .   .   .   .   .    32   .   HD1#   parsed_2ls0   1   
         6   1   2   .   .   .   .   .   .   .   .   .    50   .   CD1    parsed_2ls0   1   
         6   1   2   .   .   .   .   .   .   .   .   .    50   .   CH2    parsed_2ls0   1   
         6   1   2   .   .   .   .   .   .   .   .   .    50   .   CZ3    parsed_2ls0   1   
         7   1   1   .   .   .   .   .   .   .   .   .    39   .   HG#    parsed_2ls0   1   
         7   1   2   .   .   .   .   .   .   .   .   .    48   .   CD2    parsed_2ls0   1   
         7   1   2   .   .   .   .   .   .   .   .   .    48   .   CE1    parsed_2ls0   1   
         8   1   1   .   .   .   .   .   .   .   .   .    55   .   HD#    parsed_2ls0   1   
         8   1   2   .   .   .   .   .   .   .   .   .   108   .   CD2    parsed_2ls0   1   
         8   1   2   .   .   .   .   .   .   .   .   .   108   .   CE1    parsed_2ls0   1   
         9   1   1   .   .   .   .   .   .   .   .   .    65   .   HA     parsed_2ls0   1   
         9   1   2   .   .   .   .   .   .   .   .   .    80   .   CD2    parsed_2ls0   1   
         9   1   2   .   .   .   .   .   .   .   .   .    80   .   CE1    parsed_2ls0   1   
        10   1   1   .   .   .   .   .   .   .   .   .   105   .   HB2    parsed_2ls0   1   
        10   1   2   .   .   .   .   .   .   .   .   .   115   .   CD1    parsed_2ls0   1   
        10   1   2   .   .   .   .   .   .   .   .   .   115   .   CH2    parsed_2ls0   1   
        10   1   2   .   .   .   .   .   .   .   .   .   115   .   CZ3    parsed_2ls0   1   
        11   1   1   .   .   .   .   .   .   .   .   .   105   .   HG#    parsed_2ls0   1   
        11   1   2   .   .   .   .   .   .   .   .   .   115   .   CD1    parsed_2ls0   1   
        11   1   2   .   .   .   .   .   .   .   .   .   115   .   CH2    parsed_2ls0   1   
        11   1   2   .   .   .   .   .   .   .   .   .   115   .   CZ3    parsed_2ls0   1   
        12   1   1   .   .   .   .   .   .   .   .   .   106   .   HG1#   parsed_2ls0   1   
        12   1   2   .   .   .   .   .   .   .   .   .   108   .   CD2    parsed_2ls0   1   
        12   1   2   .   .   .   .   .   .   .   .   .   108   .   CE1    parsed_2ls0   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   .   .   .   .   .   2.5   2.5   4.0   parsed_2ls0   1   
         2   1   .   .   .   .   .   2.5   2.5   4.0   parsed_2ls0   1   
         3   1   .   .   .   .   .   2.5   2.5   4.0   parsed_2ls0   1   
         4   1   .   .   .   .   .   2.0   2.0   3.5   parsed_2ls0   1   
         5   1   .   .   .   .   .   2.0   2.0   3.5   parsed_2ls0   1   
         6   1   .   .   .   .   .   2.0   2.0   3.5   parsed_2ls0   1   
         7   1   .   .   .   .   .   2.0   2.0   3.5   parsed_2ls0   1   
         8   1   .   .   .   .   .   2.5   2.5   4.0   parsed_2ls0   1   
         9   1   .   .   .   .   .   2.5   2.5   4.0   parsed_2ls0   1   
        10   1   .   .   .   .   .   2.0   2.0   3.5   parsed_2ls0   1   
        11   1   .   .   .   .   .   2.0   2.0   3.5   parsed_2ls0   1   
        12   1   .   .   .   .   .   2.5   2.5   4.0   parsed_2ls0   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   
;
center average distance constraints to force protons over
aromatic ring currents.  MUST use CENTER averaging for these
K22 HB2 over Y126 ring
;
    1   1    4   24   parsed_2ls0   1   
         2   "Y24 HB1 over F81 ring"             7   1    7   23   parsed_2ls0   1   
         3   "Q30 HB2 over W50 5-ring"          10   1   10   25   parsed_2ls0   1   
         4   "K31 over W36 ring"                13   1   13   19   parsed_2ls0   1   
         5   "I32 over W50 ring"                17   1   17   21   parsed_2ls0   1   
         6   "R39 over F48 ring"                20   1   20   21   parsed_2ls0   1   
         7   "I55 methyl HD# over F108 ring"    23   1   23   31   parsed_2ls0   1   
         8   "S65 HA over Y80 ring"             26   1   26   22   parsed_2ls0   1   
         9   "Q105 over W115 ring"              29   1   29   21   parsed_2ls0   1   
        10   "V106 over 108 ring"               33   1   33   20   parsed_2ls0   1   
    stop_

save_





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