NMR Restraints Grid

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

image mrblock_id pdb_id cing stage program type item_count
652929 6jpd cing 2-parsed STAR dihedral angle 37


data_6jpd_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_6jpd 
    _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_6jpd   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_6jpd 
    _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   6jpd   "Master copy"    parsed_6jpd   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_6jpd 
    _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   6jpd.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"     0   parsed_6jpd   1   
        1   6jpd.mr   .   .    XPLOR/CNS     2    distance                  NOE                 simple             88   parsed_6jpd   1   
        1   6jpd.mr   .   .    XPLOR/CNS     3    distance                 "hydrogen bond"      simple             12   parsed_6jpd   1   
        1   6jpd.mr   .   .    XPLOR/CNS     4    distance                  NOE                 simple             10   parsed_6jpd   1   
        1   6jpd.mr   .   .    XPLOR/CNS     5    distance                  NOE                 ambi               31   parsed_6jpd   1   
        1   6jpd.mr   .   .    XPLOR/CNS     6   "dihedral angle"          "Not applicable"    "Not applicable"    37   parsed_6jpd   1   
        1   6jpd.mr   .   .   "MR format"    7   "nomenclature mapping"    "Not applicable"    "Not applicable"     0   parsed_6jpd   1   
    stop_

save_


save_CNS/XPLOR_dihedral_6
    _Torsion_angle_constraint_list.Sf_category         torsion_angle_constraints 
    _Torsion_angle_constraint_list.Entry_ID            parsed_6jpd 
    _Torsion_angle_constraint_list.ID                  1 
    _Torsion_angle_constraint_list.Constraint_file_ID  1 
    _Torsion_angle_constraint_list.Block_ID            6 
    _Torsion_angle_constraint_list.Details            "Generated by Wattos" 

    loop_
        _Torsion_angle_constraint.ID 
        _Torsion_angle_constraint.Torsion_angle_name 
        _Torsion_angle_constraint.Assembly_atom_ID_1 
        _Torsion_angle_constraint.Entity_assembly_ID_1 
        _Torsion_angle_constraint.Entity_ID_1 
        _Torsion_angle_constraint.Comp_index_ID_1 
        _Torsion_angle_constraint.Seq_ID_1 
        _Torsion_angle_constraint.Comp_ID_1 
        _Torsion_angle_constraint.Atom_ID_1 
        _Torsion_angle_constraint.Resonance_ID_1 
        _Torsion_angle_constraint.Assembly_atom_ID_2 
        _Torsion_angle_constraint.Entity_assembly_ID_2 
        _Torsion_angle_constraint.Entity_ID_2 
        _Torsion_angle_constraint.Comp_index_ID_2 
        _Torsion_angle_constraint.Seq_ID_2 
        _Torsion_angle_constraint.Comp_ID_2 
        _Torsion_angle_constraint.Atom_ID_2 
        _Torsion_angle_constraint.Resonance_ID_2 
        _Torsion_angle_constraint.Assembly_atom_ID_3 
        _Torsion_angle_constraint.Entity_assembly_ID_3 
        _Torsion_angle_constraint.Entity_ID_3 
        _Torsion_angle_constraint.Comp_index_ID_3 
        _Torsion_angle_constraint.Seq_ID_3 
        _Torsion_angle_constraint.Comp_ID_3 
        _Torsion_angle_constraint.Atom_ID_3 
        _Torsion_angle_constraint.Resonance_ID_3 
        _Torsion_angle_constraint.Assembly_atom_ID_4 
        _Torsion_angle_constraint.Entity_assembly_ID_4 
        _Torsion_angle_constraint.Entity_ID_4 
        _Torsion_angle_constraint.Comp_index_ID_4 
        _Torsion_angle_constraint.Seq_ID_4 
        _Torsion_angle_constraint.Comp_ID_4 
        _Torsion_angle_constraint.Atom_ID_4 
        _Torsion_angle_constraint.Resonance_ID_4 
        _Torsion_angle_constraint.Angle_lower_bound_val 
        _Torsion_angle_constraint.Angle_upper_bound_val 
        _Torsion_angle_constraint.Source_experiment_ID 
        _Torsion_angle_constraint.Auth_asym_ID_1 
        _Torsion_angle_constraint.Auth_seq_ID_1 
        _Torsion_angle_constraint.Auth_comp_ID_1 
        _Torsion_angle_constraint.Auth_atom_ID_1 
        _Torsion_angle_constraint.Auth_asym_ID_2 
        _Torsion_angle_constraint.Auth_seq_ID_2 
        _Torsion_angle_constraint.Auth_comp_ID_2 
        _Torsion_angle_constraint.Auth_atom_ID_2 
        _Torsion_angle_constraint.Auth_asym_ID_3 
        _Torsion_angle_constraint.Auth_seq_ID_3 
        _Torsion_angle_constraint.Auth_comp_ID_3 
        _Torsion_angle_constraint.Auth_atom_ID_3 
        _Torsion_angle_constraint.Auth_asym_ID_4 
        _Torsion_angle_constraint.Auth_seq_ID_4 
        _Torsion_angle_constraint.Auth_comp_ID_4 
        _Torsion_angle_constraint.Auth_atom_ID_4 
        _Torsion_angle_constraint.Entry_ID 
        _Torsion_angle_constraint.Torsion_angle_constraint_list_ID 

         1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -141.4    -71.4   .   .    1   .   C   .    2   .   N    .    2   .   CA   .    2   .   C     parsed_6jpd   1   
         2   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     94.8    164.8   .   .    2   .   N   .    2   .   CA   .    2   .   C    .    3   .   N     parsed_6jpd   1   
         3   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -139.7     -7.3   .   .    2   .   C   .    3   .   N    .    3   .   CA   .    3   .   C     parsed_6jpd   1   
         4   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     94.5    176.7   .   .    3   .   N   .    3   .   CA   .    3   .   C    .    4   .   N     parsed_6jpd   1   
         5   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -189.0    -41.8   .   .    3   .   C   .    4   .   N    .    4   .   CA   .    4   .   C     parsed_6jpd   1   
         6   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -188.6    -48.2   .   .    5   .   C   .    6   .   N    .    6   .   CA   .    6   .   C     parsed_6jpd   1   
         7   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    128.9    198.9   .   .    6   .   N   .    6   .   CA   .    6   .   C    .    7   .   N     parsed_6jpd   1   
         8   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     21.4     91.4   .   .    6   .   C   .    7   .   N    .    7   .   CA   .    7   .   C     parsed_6jpd   1   
         9   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .      6.7     76.7   .   .    7   .   N   .    7   .   CA   .    7   .   C    .    8   .   N     parsed_6jpd   1   
        10   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -138.7    -94.1   .   .    7   .   C   .    8   .   N    .    8   .   CA   .    8   .   C     parsed_6jpd   1   
        11   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    109.3    180.9   .   .    8   .   N   .    8   .   CA   .    8   .   C    .    9   .   N     parsed_6jpd   1   
        12   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -163.0    -69.4   .   .    8   .   C   .    9   .   N    .    9   .   CA   .    9   .   C     parsed_6jpd   1   
        13   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    102.6    176.6   .   .    9   .   N   .    9   .   CA   .    9   .   C    .   10   .   N     parsed_6jpd   1   
        14   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -150.0    -78.6   .   .    9   .   C   .   10   .   N    .   10   .   CA   .   10   .   C     parsed_6jpd   1   
        15   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     89.5    159.5   .   .   10   .   N   .   10   .   CA   .   10   .   C    .   11   .   N     parsed_6jpd   1   
        16   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    116.6    221.0   .   .   11   .   N   .   11   .   CA   .   11   .   C    .   12   .   N     parsed_6jpd   1   
        17   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -177.0    -26.8   .   .   11   .   C   .   12   .   N    .   12   .   CA   .   12   .   C     parsed_6jpd   1   
        18   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    122.2    192.2   .   .   12   .   N   .   12   .   CA   .   12   .   C    .   13   .   N     parsed_6jpd   1   
        19   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     28.6     98.6   .   .   12   .   C   .   13   .   N    .   13   .   CA   .   13   .   C     parsed_6jpd   1   
        20   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -10.6     67.6   .   .   13   .   N   .   13   .   CA   .   13   .   C    .   14   .   N     parsed_6jpd   1   
        21   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -113.2    -41.2   .   .   13   .   C   .   14   .   N    .   14   .   CA   .   14   .   C     parsed_6jpd   1   
        22   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -170.8    -60.0   .   .   14   .   C   .   15   .   N    .   15   .   CA   .   15   .   C     parsed_6jpd   1   
        23   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     74.8    181.2   .   .   15   .   N   .   15   .   CA   .   15   .   C    .   16   .   N     parsed_6jpd   1   
        24   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -145.8    -60.8   .   .   15   .   C   .   16   .   N    .   16   .   CA   .   16   .   C     parsed_6jpd   1   
        25   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     94.6    164.6   .   .   16   .   N   .   16   .   CA   .   16   .   C    .   17   .   N     parsed_6jpd   1   
        26   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     86.0    182.8   .   .   17   .   N   .   17   .   CA   .   17   .   C    .   18   .   N     parsed_6jpd   1   
        27   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -114.2    -23.4   .   .   17   .   C   .   18   .   N    .   18   .   CA   .   18   .   C     parsed_6jpd   1   
        28   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     99.6    194.2   .   .   18   .   N   .   18   .   CA   .   18   .   C    .   19   .   N     parsed_6jpd   1   
        29   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -96.4    -26.4   .   .   18   .   C   .   19   .   N    .   19   .   CA   .   19   .   C     parsed_6jpd   1   
        30   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    112.4    182.4   .   .   19   .   N   .   19   .   CA   .   19   .   C    .   20   .   N     parsed_6jpd   1   
        31   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -99.4    -29.4   .   .   19   .   C   .   20   .   N    .   20   .   CA   .   20   .   C     parsed_6jpd   1   
        32   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    116.1    186.1   .   .   20   .   N   .   20   .   CA   .   20   .   C    .   21   .   N     parsed_6jpd   1   
        33   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -64.7    -51.5   .   .   10   .   n   .   10   .   ca   .   10   .   cb   .   10   .   cg1   parsed_6jpd   1   
        34   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -65.2    -40.6   .   .   13   .   n   .   13   .   ca   .   13   .   cb   .   13   .   cg    parsed_6jpd   1   
        35   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -81.2    -57.6   .   .   14   .   n   .   14   .   ca   .   14   .   cb   .   14   .   cg    parsed_6jpd   1   
        36   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    169.9    185.9   .   .   16   .   n   .   16   .   ca   .   16   .   cb   .   16   .   cg    parsed_6jpd   1   
        37   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -194.6   -160.6   .   .   17   .   n   .   17   .   ca   .   17   .   cb   .   17   .   cg1   parsed_6jpd   1   
    stop_


    loop_
        _TA_constraint_comment_org.ID 
        _TA_constraint_comment_org.Comment_text 
        _TA_constraint_comment_org.Comment_begin_line 
        _TA_constraint_comment_org.Comment_begin_column 
        _TA_constraint_comment_org.Comment_end_line 
        _TA_constraint_comment_org.Comment_end_column 
        _TA_constraint_comment_org.Entry_ID 
        _TA_constraint_comment_org.Torsion_angle_constraint_list_ID 

        1   
;
Phi/Psi Angles From 'Strong' TALOS-N Predictions (from CDIH4.tbl) and Chi:
error margins are set to conservative default values of double the
standard deviation observed in TALOS-N capped at a minimum of +/-20 degree.
removed values not consistent with TALOS+ more than +/- 20 degree. add 15 degree error for the rest. remove ones with error bigger than 100
;
    1   1    4   142   parsed_6jpd   1   
        2   
;
!chi
!10
;
   77   1   79     7   parsed_6jpd   1   
        3    !13   82   3   82     7   parsed_6jpd   1   
        4    !14   85   3   85     7   parsed_6jpd   1   
        5    !16   89   3   89     7   parsed_6jpd   1   
        6    !17   92   3   92     7   parsed_6jpd   1   
    stop_

save_





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