NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)
image mrblock_id pdb_id bmrb_id cing in_dress stage program type
31319 1e5b 4623 cing dress 2-parsed STAR comment 

data_1e5b_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_1e5b 
    _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_1e5b   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_1e5b 
    _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   1e5b   "Master copy"    parsed_1e5b   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_1e5b 
    _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   1e5b.mr   .   .   "MR format"     1    comment                  "Not applicable"    "Not applicable"    0   parsed_1e5b   1   
        1   1e5b.mr   .   .    n/a            2    comment                  "Not applicable"    "Not applicable"    0   parsed_1e5b   1   
        1   1e5b.mr   .   .    XPLOR/CNS      3    distance                  NOE                 simple             0   parsed_1e5b   1   
        1   1e5b.mr   .   .    XPLOR/CNS      4    distance                  NOE                 simple             0   parsed_1e5b   1   
        1   1e5b.mr   .   .    XPLOR/CNS      5    distance                 "hydrogen bond"      simple             0   parsed_1e5b   1   
        1   1e5b.mr   .   .    n/a            6    comment                  "Not applicable"    "Not applicable"    0   parsed_1e5b   1   
        1   1e5b.mr   .   .    XPLOR/CNS      7    distance                  NOE                 ambi               0   parsed_1e5b   1   
        1   1e5b.mr   .   .    n/a            8    comment                  "Not applicable"    "Not applicable"    0   parsed_1e5b   1   
        1   1e5b.mr   .   .    XPLOR/CNS      9   "dihedral angle"          "Not applicable"    "Not applicable"    0   parsed_1e5b   1   
        1   1e5b.mr   .   .    n/a           10    comment                  "Not applicable"    "Not applicable"    0   parsed_1e5b   1   
        1   1e5b.mr   .   .    XPLOR/CNS     11   "dihedral angle"          "Not applicable"    "Not applicable"    0   parsed_1e5b   1   
        1   1e5b.mr   .   .    n/a           12    comment                  "Not applicable"    "Not applicable"    0   parsed_1e5b   1   
        1   1e5b.mr   .   .   "MR format"    13   "nomenclature mapping"    "Not applicable"    "Not applicable"    0   parsed_1e5b   1   
    stop_

save_


save_MR_file_comment_2
    _Org_constr_file_comment.Sf_category         org_constr_file_comment 
    _Org_constr_file_comment.Entry_ID            parsed_1e5b 
    _Org_constr_file_comment.ID                  1 
    _Org_constr_file_comment.Constraint_file_ID  1 
    _Org_constr_file_comment.Block_ID            2 
    _Org_constr_file_comment.Details            "Generated by Wattos" 
    _Org_constr_file_comment.Comment            
;
!Complete list of all XPLOR constraints used for R262G calculations
! Order of file is: NOEs (including Hbond constraints near the end);
! then ambiguous NOEs; then dihedral restraints.
!V269nh - S269ha constraint changed after 29jun99 run! (to S268ha)
!New constraints added after 29jun99 run from stereoassignments only.
!  removed duplicated constraint t303nh - r302hb1
!  H-bonds from XBD secondary structure added as is clearly identical from
!   first round of structure calculations
!
!Some adjustments made after looking at 3D - some corrections made after
!found 2D signal was actually due to more than one NOE (2-3 corrections)
!plus some added when found another NOE in 3D to second member of a stereopair
!etc.
!
! 359 constraints added from 3D!
! Changed typo T305hn-T304hn 10p to T305NH-v304HA !
! Removed NOE E257hn-hb1 as it is completely spurious - can't explain how it got
! in constraints list as it is a) ambiguous and b) the wrong intensity!!
!Used for 05aug99 run
!
!Added more stereoassignments after and also corrected another typo found
!K319 nh-m318bprime 4 and k319 nh-m318b 3 had not been combined for sum
!averaging and the second constraint had been written as k319 b+ - m318 b+
!
!Added more constraints 12aug99 from resolved aromatic resonances
!and 3D NOESY
!
;

save_

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