NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type |
30522 | 1cqg | cing | 2-parsed | STAR | comment |
data_1cqg_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_1cqg _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_1cqg 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_1cqg _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 1cqg "Master copy" parsed_1cqg stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_1cqg _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 1cqg.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1cqg 1 1 1cqg.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_1cqg 1 1 1cqg.mr . . XPLOR/CNS 3 distance NOE ambi 0 parsed_1cqg 1 1 1cqg.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_1cqg 1 1 1cqg.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1cqg 1 1 1cqg.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1cqg 1 1 1cqg.mr . . XPLOR/CNS 7 "coupling constant" "Not applicable" "Not applicable" 0 parsed_1cqg 1 1 1cqg.mr . . n/a 8 comment "Not applicable" "Not applicable" 0 parsed_1cqg 1 1 1cqg.mr . . XPLOR/CNS 9 "chemical shift" "Not applicable" "Not applicable" 0 parsed_1cqg 1 1 1cqg.mr . . n/a 10 comment "Not applicable" "Not applicable" 0 parsed_1cqg 1 1 1cqg.mr . . XPLOR/CNS 11 "chemical shift" "Not applicable" "Not applicable" 0 parsed_1cqg 1 1 1cqg.mr . . n/a 12 comment "Not applicable" "Not applicable" 0 parsed_1cqg 1 1 1cqg.mr . . PIPP 13 "chemical shift" "Not applicable" "Not applicable" 0 parsed_1cqg 1 1 1cqg.mr . . "MR format" 14 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1cqg 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_1cqg _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 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 sigma**-1/6 sums 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. B. Torsion angle restraints The torsion angle restraints are derived from coupling constant and NOE data using the conformational grid search program STEREOSEARCH [Nilges, M., Clore, G.M. & Gronenborn, A.M. (1990) Biopolymers 29, 813-822]. They are represented by a square well potential [Clore et al. (1986) EMBO J. 5, 2729-2735]. The upper and lower limits are given by i+j and i-j respectively, where the numbers are entered in the order x,i,j,m. x is the force constant and m the exponent used to compute the torsion angle restraints target function. C. Three-bond HN-HA coupling constant restraints. The value of the coupling constant is given by the first number, and the second number has no meaning. D. Ca and Cb carbon chemical shift restraints: the Ca shift is given by the first number and the Cb one by the second. E 1H shift restraint: in cases of non-stereoassigned methylene or methyl protons, the value given is the average of the 2 shifts. F. 1H, 15N and 13C resonance assignments. A. Interproton distance restraints ; save_
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