NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype |
|
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520498 |
108d   |
cing | 2-parsed | STAR | entry | full |
data_108d_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_108d
_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_108d 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_108d
_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 108d "Master copy" parsed_108d
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_108d
_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 108d.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_108d 1
1 108d.mr . . "MR format" 2 distance "hydrogen bond" simple 0 parsed_108d 1
1 108d.mr . . "MR format" 3 comment "Not applicable" "Not applicable" 0 parsed_108d 1
1 108d.mr . . "MR format" 4 distance NOE simple 0 parsed_108d 1
1 108d.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_108d 1
stop_
save_
save_MR_file_comment_1
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_108d
_Org_constr_file_comment.ID 1
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 1
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
*HEADER DEOXYRIBONUCLEIC ACID 31-JAN-95 108D
*COMPND DNA (5'-D(*CP*GP*CP*TP*AP*GP*CP*G-3') COMPLEXED WITH THE
*COMPND 2 BISINTERCALATING DYE 1,1-(4,4,8,8-TETRAMETHYL-4,8-
*COMPND 3 DIAZAUNDECAMETHYLENE)-BIS-4-(3-METHYL-2,3-DIHYDRO-(BENZO-
*COMPND 4 1,3-THIAZOLE)-2-METHYLIDENE)-QUINOLINIUM TETRAIODIDE (TOTO)
*COMPND 5 (NMR, 40 STRUCTURES)
*SOURCE SYNTHETIC
*EXPDTA NMR, 40 STRUCTURES
*AUTHOR H.P.SPIELMANN,D.E.WEMMER,J.P.JACOBSEN
*REVDAT 1 03-JUN-95 108D 0
REMARK
REMARK start NOE derived interpronon distance restraints.
REMARK BOUNDS DISTANCES ARE IN ANGSTROMS
REMARK FORMAT FOR ATOM NAME IS SEVEN CHAR
REMARK CONSISTING OF FOUR CHAR (a4) FOR THE SPECIFIC ATOM
REMARK FOLLOWED BY THREE CHAR (i3) FOR THE SPECIFIC RESIDUE
REMARK RESIDUES MAP TO THE PDB FILE AS FOLLOWS:
REMARK
REMARK CONSTRAINT PDB
REMARK FILE FILE
REMARK RESIDUE RESIDUE
REMARK NUMBER NUMBER
REMARK 1 == 1
REMARK 2 == 2
REMARK 3 == 3
REMARK 4 == 4
REMARK 5 == 5
REMARK 6 == 6
REMARK 7 == 7
REMARK 8 == 8
REMARK 9 == 1B
REMARK 10 == 2B
REMARK 11 == 3B
REMARK 12 == 4B
REMARK 13 == 5B
REMARK 14 == 6B
REMARK 15 == 7B
REMARK 16 == 8B
REMARK 17 == 1C
REMARK 18 == 2C
REMARK 19 == 3C
REMARK 20 == 4C
REMARK 21 == 5C
REMARK 22 == 6C
REMARK 23 == 7C
REMARK
REMARK restraints generated by direct inspection of spectra
REMARK
REMARK LOWER UPPER
REMARK ATOM 1 ATOM 2 BOUND BOUND
;
save_
save_MR_file_comment_3
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_108d
_Org_constr_file_comment.ID 2
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 3
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
REMARK
REMARK H2* 4 is a pseudo atom at the geometric center of
REMARK the thymidine residue 4 1H2' and 2H2' protons.
REMARK
REMARK H2* 12 is a pseudo atom at the geometric center of
REMARK the thymidine residue 12 1H2' and 2H2' protons.
REMARK
REMARK restraints generated by using the randmardi
REMARK procedure of the program MARDIGRAS. NOESY data for both upper
REMARK and lower sides of the diagonal for five mixing times (25 ms, 50
REMARK ms, 100 ms, 150 ms, 200 ms) corrected for T1 relaxation was
REMARK used. Randmardi was implemented using 30 cycles for each of the
REMARK ten data sets where the random noise level was set to between
REMARK one and five times the integrated intensity of the smallest
REMARK cross peak in the spectrum. The results were combined using the
REMARK program AVGBNDS (Liu, H., James, T.L. University of California,
REMARK San Francisco), and the lower and upper bounds expressed as the
REMARK average calculated interproton distance +/- one standard
REMARK deviation for that proton pair. The upper bounds were furthur
REMARK modified by adding an extra 0.2 Angsroms to them. The bounds for
REMARK symmetry related restraints were averaged. The correlation time
REMARK used in the relaxation matrix calculations was 3.75ns.
REMARK
REMARK
REMARK LOWER UPPER
REMARK ATOM 1 ATOM 2 BOUND BOUND
;
save_
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