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
46795 2fey cing 2-parsed STAR dipolar coupling 44


data_2fey_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_2fey 
    _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_2fey   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_2fey 
    _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   2fey   "Master copy"    parsed_2fey   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_2fey 
    _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   2fey.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"      0   parsed_2fey   1   
        1   2fey.mr   .   .    XPLOR/CNS     2    distance                  NOE                 simple             952   parsed_2fey   1   
        1   2fey.mr   .   .    XPLOR/CNS     3   "dihedral angle"          "Not applicable"    "Not applicable"    225   parsed_2fey   1   
        1   2fey.mr   .   .    XPLOR/CNS     4    distance                 "hydrogen bond"      simple              64   parsed_2fey   1   
        1   2fey.mr   .   .    XPLOR/CNS     5    planarity                "Not applicable"    "Not applicable"      0   parsed_2fey   1   
        1   2fey.mr   .   .    XPLOR/CNS     6   "dipolar coupling"        "Not applicable"    "Not applicable"     44   parsed_2fey   1   
        1   2fey.mr   .   .   "MR format"    7   "nomenclature mapping"    "Not applicable"    "Not applicable"      0   parsed_2fey   1   
    stop_

save_


save_CNS/XPLOR_dipolar_coupling_6
    _RDC_constraint_list.Sf_category         RDC_constraints 
    _RDC_constraint_list.Entry_ID            parsed_2fey 
    _RDC_constraint_list.ID                  1 
    _RDC_constraint_list.Constraint_file_ID  1 
    _RDC_constraint_list.Block_ID            6 
    _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   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    43.2    .   .   .   .   .   12   .   C6    .   12   .   H6     parsed_2fey   1   
         2   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    22.95   .   .   .   .   .   12   .   C5    .   12   .   H5     parsed_2fey   1   
         3   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     1.35   .   .   .   .   .   12   .   C1'   .   12   .   H1'    parsed_2fey   1   
         4   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    38      .   .   .   .   .   17   .   C8    .   17   .   H8     parsed_2fey   1   
         5   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     1.35   .   .   .   .   .   18   .   C8    .   18   .   H8     parsed_2fey   1   
         6   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -12.15   .   .   .   .   .   18   .   C1'   .   18   .   H1'    parsed_2fey   1   
         7   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    15      .   .   .   .   .   19   .   C6    .   19   .   H6     parsed_2fey   1   
         8   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -11      .   .   .   .   .   19   .   C1'   .   19   .   H1'    parsed_2fey   1   
         9   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    22      .   .   .   .   .   19   .   C3'   .   19   .   H3'    parsed_2fey   1   
        10   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    33.75   .   .   .   .   .   20   .   C8    .   20   .   H8     parsed_2fey   1   
        11   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    47.25   .   .   .   .   .   20   .   C2    .   20   .   H2     parsed_2fey   1   
        12   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     1.35   .   .   .   .   .   20   .   C1'   .   20   .   H1'    parsed_2fey   1   
        13   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    46      .   .   .   .   .   28   .   C6    .   28   .   H6     parsed_2fey   1   
        14   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -33      .   .   .   .   .   28   .   C1'   .   28   .   H1'    parsed_2fey   1   
        15   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    37.8    .   .   .   .   .   29   .   C8    .   29   .   H8     parsed_2fey   1   
        16   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    47.25   .   .   .   .   .   29   .   C2    .   29   .   H2     parsed_2fey   1   
        17   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -13.5    .   .   .   .   .   29   .   C1'   .   29   .   H1'    parsed_2fey   1   
        18   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    28.35   .   .   .   .   .   31   .   C6    .   31   .   H6     parsed_2fey   1   
        19   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     1.35   .   .   .   .   .   31   .   C1'   .   31   .   H1'    parsed_2fey   1   
        20   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    31.05   .   .   .   .   .   32   .   C8    .   32   .   H8     parsed_2fey   1   
        21   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    44.55   .   .   .   .   .   32   .   C2    .   32   .   H2     parsed_2fey   1   
        22   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    47.25   .   .   .   .   .   33   .   C8    .   33   .   H8     parsed_2fey   1   
        23   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    45.9    .   .   .   .   .   33   .   C2    .   33   .   H2     parsed_2fey   1   
        24   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    23      .   .   .   .   .   34   .   C6    .   34   .   H6     parsed_2fey   1   
        25   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -7      .   .   .   .   .   34   .   C1'   .   34   .   H1'    parsed_2fey   1   
        26   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    33      .   .   .   .   .   35   .   C8    .   35   .   H8     parsed_2fey   1   
        27   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    -1      .   .   .   .   .    1   .   C8    .    1   .   H8     parsed_2fey   1   
        28   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    31.05   .   .   .   .   .    2   .   C8    .    2   .   H8     parsed_2fey   1   
        29   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    49.95   .   .   .   .   .    2   .   C2    .    2   .   H2     parsed_2fey   1   
        30   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .     3      .   .   .   .   .    3   .   C8    .    3   .   H8     parsed_2fey   1   
        31   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    29.7    .   .   .   .   .    4   .   C8    .    4   .   H8     parsed_2fey   1   
        32   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    36.45   .   .   .   .   .    4   .   C2    .    4   .   H2     parsed_2fey   1   
        33   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -48.6    .   .   .   .   .    4   .   C1'   .    4   .   H1'    parsed_2fey   1   
        34   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    40.5    .   .   .   .   .    5   .   C6    .    5   .   H6     parsed_2fey   1   
        35   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    12.15   .   .   .   .   .    5   .   C5    .    5   .   H5     parsed_2fey   1   
        36   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -24.3    .   .   .   .   .    5   .   C1'   .    5   .   H1'    parsed_2fey   1   
        37   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -17.6    .   .   .   .   .    5   .   C2'   .    5   .   H2''   parsed_2fey   1   
        38   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    29      .   .   .   .   .   39   .   C8    .   39   .   H8     parsed_2fey   1   
        39   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    14      .   .   .   .   .   40   .   C1'   .   40   .   H1'    parsed_2fey   1   
        40   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    33.75   .   .   .   .   .   41   .   C5    .   41   .   H5     parsed_2fey   1   
        41   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   -13.5    .   .   .   .   .   43   .   C6    .   43   .   H6     parsed_2fey   1   
        42   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    37.8    .   .   .   .   .   43   .   C5    .   43   .   H5     parsed_2fey   1   
        43   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    33.75   .   .   .   .   .   43   .   C2'   .   43   .   H2''   parsed_2fey   1   
        44   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .    12.15   .   .   .   .   .   43   .   C3'   .   43   .   H3'    parsed_2fey   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   
;
tet43 RDCs measured in aprox 14mg/ml phage
fully labeled sample, 10 mM NaHPO4 buffer
with 0 mM NaCl, starting Da/R
has all 13C RDCs
V. Good 1.2, Good 1.6, Fair 2.0, Some OL 2.4

C12
;
     1   1     7   6   parsed_2fey   1   
         2   
;
A13, U14 RDC not observed
U15
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  15  and name C1' )
( resid  15  and name H1' )  18  2.0
U16 RDC not observed
G17
;
    29   1    41   7   parsed_2fey   1   
         3    A18    49   1    49   6   parsed_2fey   1   
         4    U19    64   1    64   6   parsed_2fey   1   
         5    A20    86   1    86   6   parsed_2fey   1   
         6   
;
C21
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  21  and name C6 )
( resid  21  and name H6 )   16.2  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  21  and name C5 )
( resid  21  and name H5 )   36.45  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  21  and name C2' )
( resid  21  and name H2'' )   29.7  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  21  and name C3' )
( resid  21  and name H3' )   28.35  2.0
A22
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  22  and name C8 )
( resid  22  and name H8 )   20.25  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  22  and name C2 )
( resid  22  and name H2 )   4.05  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  22  and name C1' )
( resid  22  and name H1' )  -12.15  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  22  and name C2' )
( resid  22  and name H2'' )   36.45  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  22  and name C3' )
( resid  22  and name H3' )   16.2  2.0
C23
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  23  and name C6 )
( resid  23  and name H6 )   9.45  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  23  and name C1' )
( resid  23  and name H1' )  -2.7  2.0
U24
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  24  and name C6 )
( resid  24  and name H6 )   0.0  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  24  and name C1' )
( resid  24  and name H1' )  14  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  24  and name C2' )
( resid  24  and name H2'' )   3  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  24  and name C3' )
( resid  24  and name H3' )   -18  2.0
A25
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  25  and name C8 )
( resid  25  and name H8 )   12.15  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  25  and name C1' )
( resid  25  and name H1' )   17.55  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  25  and name C2' )
( resid  25  and name H2'' )   -14.85  2.0
U26
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  26  and name C1' )
( resid  26  and name H1' )  -15  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  26  and name C2' )
( resid  26  and name H2'' )   3  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  26  and name C3' )
( resid  26  and name H3' )   -23  2.0
U27
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  27  and name C1' )
( resid  27  and name H1' )  55  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  27  and name C3' )
( resid  27  and name H3' )   -15  2.0
U28
;
   108   1   276   6   parsed_2fey   1   
         7    A29   291   1   291   6   parsed_2fey   1   
         8   
;
U30
C31
;
   313   1   315   6   parsed_2fey   1   
         9    A32   330   1   330   6   parsed_2fey   1   
        10    A33   345   1   345   6   parsed_2fey   1   
        11    U34   360   1   360   6   parsed_2fey   1   
        12    G35   375   1   375   6   parsed_2fey   1   
        13   
;
tet43 RDCs measured in aprox 14mg/ml phage
fully labeled sample, 10 mM NaHPO4 buffer
with 0 mM NaCl, starting Da/R
has all 13C RDCs
V. Good 1.2, Good 1.6, Fair 2.0, Some OL 2.4

G1
;
   382   1   388   5   parsed_2fey   1   
        14    A2    396   1   396   5   parsed_2fey   1   
        15    G3    411   1   411   5   parsed_2fey   1   
        16    A4    419   1   419   5   parsed_2fey   1   
        17    C5    441   1   441   5   parsed_2fey   1   
        18   
;
U6 RDC not observed
A7 RDC not used
U8 RDC not observed
C9
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  9  and name C6 )
( resid  9  and name H6 )   33.75  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  9  and name C5 )
( resid  9  and name H5 )   24.3  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  9  and name C1' )
( resid  9  and name H1' )   9.45  2.0
G10
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  10  and name C8 )
( resid  10  and name H8 )   13  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  10  and name C1' )
( resid  10  and name H1' )  -6  2.0
A11
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  11  and name C8 )
( resid  11  and name H8 )   45.9  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  11  and name C1' )
( resid  11  and name H1' )  2.7  2.0
G36
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  36  and name C8 )
( resid  36  and name H8 )   15  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  36  and name C2' )
( resid  36  and name H2'' )  16  2.0
A37
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  37  and name C8 )
( resid  37  and name H8 )   10.8  2.0
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  37  and name C2 )
( resid  37  and name H2 )   14.85  2.0
U38
assign ( resid  44  and name OO  )
( resid  44  and name Z   )
( resid  44  and name X   )
( resid  44  and name Y   )
( resid  38  and name C6 )
( resid  38  and name H6 )   36  2.0
G39
;
   470   1   564   6   parsed_2fey   1   
        19    U40   572   1   572   6   parsed_2fey   1   
        20    C41   580   1   580   6   parsed_2fey   1   
        21   
;
U42 RDC not observed
C43
;
   588   1   590   6   parsed_2fey   1   
    stop_

save_





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