NMR Restraints Grid

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

image	mrblock_id	pdb_id	cing	stage	program	type
	43724	2bbm	cing	2-parsed	STAR	comment

data_2bbm_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_2bbm 
    _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_2bbm   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_2bbm 
    _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   2bbm   "Master copy"    parsed_2bbm   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_2bbm 
    _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   2bbm.mr   .   .   "MR format"     1    comment                  "Not applicable"    "Not applicable"    0   parsed_2bbm   1   
        1   2bbm.mr   .   .    n/a            2    comment                  "Not applicable"    "Not applicable"    0   parsed_2bbm   1   
        1   2bbm.mr   .   .    XPLOR/CNS      3    distance                  NOE                 simple             0   parsed_2bbm   1   
        1   2bbm.mr   .   .    XPLOR/CNS      4    distance                 "hydrogen bond"      simple             0   parsed_2bbm   1   
        1   2bbm.mr   .   .    XPLOR/CNS      5    distance                  NOE                 simple             0   parsed_2bbm   1   
        1   2bbm.mr   .   .    XPLOR/CNS      6    distance                 "hydrogen bond"      simple             0   parsed_2bbm   1   
        1   2bbm.mr   .   .    XPLOR/CNS      7    distance                  NOE                 simple             0   parsed_2bbm   1   
        1   2bbm.mr   .   .    XPLOR/CNS      8    distance                 "hydrogen bond"      simple             0   parsed_2bbm   1   
        1   2bbm.mr   .   .    n/a            9    comment                  "Not applicable"    "Not applicable"    0   parsed_2bbm   1   
        1   2bbm.mr   .   .    XPLOR/CNS     10   "dihedral angle"          "Not applicable"    "Not applicable"    0   parsed_2bbm   1   
        1   2bbm.mr   .   .   "MR format"    11   "nomenclature mapping"    "Not applicable"    "Not applicable"    0   parsed_2bbm   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_2bbm 
    _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            
;
A. NOE interproton distance restraints

The restraints are represented by square-well potentials with the upper (u)
and lower (l) limits given  by u=i+k and l=i-j where the numbers are
entered in the order i,j,k. [Clore et al. (1986) EMBO J. 5, 2729-2735]

The NOEs are classified into three distance ranges corresponding to
strong, medium and weak NOEs.  These are 1.8-2.7 A, 1.8-3.3 A and 1.8-5.0 A,
respectively.  Appropriate corrections to the upper limits for distances
involving methyl, methylene and Tyr and Phe aromatic ring protons, to account
for centre averaging, are carried out as described by Wuthrich et al. 
[J. Mol. Biol. 169, 949-961 (1983)].  In addition, an extra 0.5 A is added
to the upper limits of distances involving methyl protons [Clore et al.
(1983) Biochemistry 26, 8012-8023; Wagner et al. (1987) 
J. Mol. Biol. 196, 611-640].

The atom notation follows standard PDB format.  The # indicates a single
wild card, and the * a full wild card. e.g. For Leu, HD* representes all the
methyl protons; for a normal methylene beta proton, HB# represents the 
two protons.  In these cases, the distances are calculated as centre 
 averages.

Note that the hard sphere van der Waals repulsion term ensures that
the minimum lower limit for all distances is the sum of the relevant
hard sphere atom radii.


;

save_

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