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 item_count
573159 2mh5 19619 cing 2-parsed STAR distance PRE 24


data_2mh5_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_2mh5 
    _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_2mh5   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_2mh5 
    _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   2mh5   "Master copy"    parsed_2mh5   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_2mh5 
    _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   2mh5.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"     0   parsed_2mh5   1   
        1   2mh5.mr   .   .    XPLOR/CNS     2   "dihedral angle"          "Not applicable"    "Not applicable"    25   parsed_2mh5   1   
        1   2mh5.mr   .   .    XPLOR/CNS     3    distance                  NOE                 simple             35   parsed_2mh5   1   
        1   2mh5.mr   .   .    XPLOR/CNS     4    distance                  PRE                "Not applicable"    24   parsed_2mh5   1   
        1   2mh5.mr   .   .   "MR format"    5   "nomenclature mapping"    "Not applicable"    "Not applicable"     0   parsed_2mh5   1   
    stop_

save_


save_CNS/XPLOR_distance_constraints_4
    _Distance_constraint_list.Sf_category         distance_constraints 
    _Distance_constraint_list.Entry_ID            parsed_2mh5 
    _Distance_constraint_list.ID                  1 
    _Distance_constraint_list.Constraint_type     PRE 
    _Distance_constraint_list.Constraint_file_ID  1 
    _Distance_constraint_list.Block_ID            4 
    _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_2mh5   1   
         2   1   .   .   .   parsed_2mh5   1   
         3   1   .   .   .   parsed_2mh5   1   
         4   1   .   .   .   parsed_2mh5   1   
         5   1   .   .   .   parsed_2mh5   1   
         6   1   .   .   .   parsed_2mh5   1   
         7   1   .   .   .   parsed_2mh5   1   
         8   1   .   .   .   parsed_2mh5   1   
         9   1   .   .   .   parsed_2mh5   1   
        10   1   .   .   .   parsed_2mh5   1   
        11   1   .   .   .   parsed_2mh5   1   
        12   1   .   .   .   parsed_2mh5   1   
        13   1   .   .   .   parsed_2mh5   1   
        14   1   .   .   .   parsed_2mh5   1   
        15   1   .   .   .   parsed_2mh5   1   
        16   1   .   .   .   parsed_2mh5   1   
        17   1   .   .   .   parsed_2mh5   1   
        18   1   .   .   .   parsed_2mh5   1   
        19   1   .   .   .   parsed_2mh5   1   
        20   1   .   .   .   parsed_2mh5   1   
        21   1   .   .   .   parsed_2mh5   1   
        22   1   .   .   .   parsed_2mh5   1   
        23   1   .   .   .   parsed_2mh5   1   
        24   1   .   .   .   parsed_2mh5   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   .   .   .   .   .   .   .   .   .     1   .   HA    parsed_2mh5   1   
         1   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
         2   1   1   .   .   .   .   .   .   .   .   .     2   .   HB    parsed_2mh5   1   
         2   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
         3   1   1   .   .   .   .   .   .   .   .   .     2   .   HG#   parsed_2mh5   1   
         3   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
         4   1   1   .   .   .   .   .   .   .   .   .     4   .   HB#   parsed_2mh5   1   
         4   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
         5   1   1   .   .   .   .   .   .   .   .   .     5   .   HB#   parsed_2mh5   1   
         5   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
         6   1   1   .   .   .   .   .   .   .   .   .     6   .   HA    parsed_2mh5   1   
         6   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
         7   1   1   .   .   .   .   .   .   .   .   .     6   .   HB#   parsed_2mh5   1   
         7   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
         8   1   1   .   .   .   .   .   .   .   .   .     9   .   HA    parsed_2mh5   1   
         8   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
         9   1   1   .   .   .   .   .   .   .   .   .     9   .   HD#   parsed_2mh5   1   
         9   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
        10   1   1   .   .   .   .   .   .   .   .   .    11   .   HA    parsed_2mh5   1   
        10   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
        11   1   1   .   .   .   .   .   .   .   .   .    11   .   HB#   parsed_2mh5   1   
        11   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
        12   1   1   .   .   .   .   .   .   .   .   .    12   .   HB    parsed_2mh5   1   
        12   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
        13   1   1   .   .   .   .   .   .   .   .   .    17   .   HA#   parsed_2mh5   1   
        13   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
        14   1   1   .   .   .   .   .   .   .   .   .    20   .   HA    parsed_2mh5   1   
        14   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
        15   1   1   .   .   .   .   .   .   .   .   .    20   .   HB#   parsed_2mh5   1   
        15   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
        16   1   1   .   .   .   .   .   .   .   .   .    21   .   HA    parsed_2mh5   1   
        16   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
        17   1   1   .   .   .   .   .   .   .   .   .    21   .   HB#   parsed_2mh5   1   
        17   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
        18   1   1   .   .   .   .   .   .   .   .   .    22   .   HA    parsed_2mh5   1   
        18   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
        19   1   1   .   .   .   .   .   .   .   .   .    22   .   HB#   parsed_2mh5   1   
        19   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
        20   1   1   .   .   .   .   .   .   .   .   .    22   .   HD#   parsed_2mh5   1   
        20   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
        21   1   1   .   .   .   .   .   .   .   .   .    23   .   HA    parsed_2mh5   1   
        21   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
        22   1   1   .   .   .   .   .   .   .   .   .    23   .   HB#   parsed_2mh5   1   
        22   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
        23   1   1   .   .   .   .   .   .   .   .   .    24   .   HA    parsed_2mh5   1   
        23   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   1   
        24   1   1   .   .   .   .   .   .   .   .   .    24   .   HB#   parsed_2mh5   1   
        24   1   2   .   .   .   .   .   .   .   .   .   100   .   X     parsed_2mh5   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   .   .   .   .   .   21.98   20.98    22.98   parsed_2mh5   1   
         2   1   .   .   .   .   .   20.96   19.96    21.96   parsed_2mh5   1   
         3   1   .   .   .   .   .   20.01   19.01    21.01   parsed_2mh5   1   
         4   1   .   .   .   .   .   18.10   17.10    19.10   parsed_2mh5   1   
         5   1   .   .   .   .   .   17.70   16.20    19.20   parsed_2mh5   1   
         6   1   .   .   .   .   .   19.15   18.15    20.15   parsed_2mh5   1   
         7   1   .   .   .   .   .   17.35   15.85    18.85   parsed_2mh5   1   
         8   1   .   .   .   .   .   22.65   21.65    23.65   parsed_2mh5   1   
         9   1   .   .   .   .   .   21.36   19.86    22.86   parsed_2mh5   1   
        10   1   .   .   .   .   .   22.33   21.33    23.33   parsed_2mh5   1   
        11   1   .   .   .   .   .   22.42   20.92    23.92   parsed_2mh5   1   
        12   1   .   .   .   .   .   22.60   22.60   121.60   parsed_2mh5   1   
        13   1   .   .   .   .   .   22.60   22.60   121.60   parsed_2mh5   1   
        14   1   .   .   .   .   .   22.60   22.60   121.60   parsed_2mh5   1   
        15   1   .   .   .   .   .   22.60   22.60   121.60   parsed_2mh5   1   
        16   1   .   .   .   .   .   22.60   22.60   121.60   parsed_2mh5   1   
        17   1   .   .   .   .   .   22.60   22.60   121.60   parsed_2mh5   1   
        18   1   .   .   .   .   .   22.60   22.60   121.60   parsed_2mh5   1   
        19   1   .   .   .   .   .   22.23   22.23   121.23   parsed_2mh5   1   
        20   1   .   .   .   .   .   22.60   22.60   121.60   parsed_2mh5   1   
        21   1   .   .   .   .   .   22.30   22.30   121.30   parsed_2mh5   1   
        22   1   .   .   .   .   .   22.60   22.60   121.60   parsed_2mh5   1   
        23   1   .   .   .   .   .   22.60   22.60   121.60   parsed_2mh5   1   
        24   1   .   .   .   .   .   22.60   22.60   121.60   parsed_2mh5   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   
;
The following coordinates for the ANI pseudo atoms define an alignment frame
that is important to the interpretation of some of the constraint data (RDCs).
However, according to PDB policy these coordinates are not included in the PDB file.
from here on contraints derived by PREs from atoms to the micelle center (introduced as pseudoatom X res ANI 100)
Each model's ANI - one per model
HETATM  282  X   ANI A 100       0.658  -1.728 -12.395  1.00 25.00           X
HETATM 4530  X   ANI A 100      -3.144  -5.979 -10.420  1.00 25.00           X
HETATM 8778  X   ANI A 100      -5.421  -8.439   3.294  1.00 25.00           X
HETATM13026  X   ANI A 100       2.242   5.163 -13.644  1.00 25.00           X
HETATM17274  X   ANI A 100      -4.928  -5.530   6.243  1.00 25.00           X
HETATM21522  X   ANI A 100     -10.189 -12.240   1.684  1.00 25.00           X
HETATM25770  X   ANI A 100      -3.620  -3.494 -15.010  1.00 25.00           X
HETATM30018  X   ANI A 100      -9.734 -11.513  -0.407  1.00 25.00           X
HETATM34266  X   ANI A 100      -6.829 -10.165  -6.194  1.00 25.00           X
HETATM38514  X   ANI A 100      -0.601  -3.346  -5.042  1.00 25.00           X
HETATM42762  X   ANI A 100      -0.327  -3.275   0.567  1.00 25.00           X
HETATM47010  X   ANI A 100      -9.632 -11.160  -0.310  1.00 25.00           X
HETATM51258  X   ANI A 100      -2.049  -5.644   0.467  1.00 25.00           X
HETATM55506  X   ANI A 100      -9.965 -12.059  -1.858  1.00 25.00           X
HETATM59754  X   ANI A 100      -1.455  -5.645   0.303  1.00 25.00           X
HETATM64002  X   ANI A 100      -6.958 -10.464  -6.829  1.00 25.00           X
HETATM68250  X   ANI A 100     -20.780   2.127  17.638  1.00 25.00           X
HETATM72498  X   ANI A 100      -9.605 -11.537  -8.639  1.00 25.00           X
HETATM76746  X   ANI A 100      -0.327  -3.276   0.567  1.00 25.00           X
HETATM80994  X   ANI A 100      -2.063  -4.758   1.872  1.00 25.00           X
;
    1    1   26   80   parsed_2mh5   1   
         2   "UPL+ LOL"    29   77   29   87   parsed_2mh5   1   
         3   "UPL+ LOL"    30   77   30   87   parsed_2mh5   1   
         4   "UPL+ LOL"    31   77   31   87   parsed_2mh5   1   
         5   "UPL+ LOL"    32   77   32   87   parsed_2mh5   1   
         6   "UPL+ LOL"    33   77   33   88   parsed_2mh5   1   
         7   "UPL+ LOL"    34   77   34   87   parsed_2mh5   1   
         8   "UPL+ LOL"    35   77   35   88   parsed_2mh5   1   
         9   "UPL+ LOL"    36   77   36   87   parsed_2mh5   1   
        10   "UPL+ LOL"    37   77   37   88   parsed_2mh5   1   
        11   "UPL+ LOL"    38   77   38   87   parsed_2mh5   1   
        12   
;
UPL+ LOL
from here on pure lol (outside micelle)
;
   39   77   40   42   parsed_2mh5   1   
        13    lol          41   77   41   83   parsed_2mh5   1   
        14    lol          42   77   42   83   parsed_2mh5   1   
        15    lol          43   77   43   83   parsed_2mh5   1   
        16    lol          44   77   44   83   parsed_2mh5   1   
        17    lol          45   77   45   83   parsed_2mh5   1   
        18    lol          46   77   46   83   parsed_2mh5   1   
        19    lol          47   77   47   83   parsed_2mh5   1   
        20    lol          48   77   48   83   parsed_2mh5   1   
        21    lol          49   77   49   83   parsed_2mh5   1   
        22    lol          50   77   50   83   parsed_2mh5   1   
        23    lol          51   77   51   83   parsed_2mh5   1   
        24    lol          52   77   52   83   parsed_2mh5   1   
        25    lol          53   77   53   83   parsed_2mh5   1   
    stop_

save_





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