NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype |
30254 | 1c5a | 421 | cing | 2-parsed | STAR | entry | full |
data_1c5a_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_1c5a _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_1c5a 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_1c5a _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 1c5a "Master copy" parsed_1c5a stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_1c5a _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 1c5a.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1c5a 1 1 1c5a.mr . . unknown 2 distance NOE simple 0 parsed_1c5a 1 1 1c5a.mr . . unknown 3 distance "hydrogen bond" simple 0 parsed_1c5a 1 1 1c5a.mr . . unknown 4 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1c5a 1 1 1c5a.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1c5a 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_1c5a _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 R1C5AMR 12-JUN-90 *COMPND DES-ARG==74==-COMPLEMENT C5A *SOURCE PIG (SUS $SCROFA $DOMESTICA) *EXPDTA NMR *AUTHOR M.P.WILLIAMSON,V.S.MADISON *COORDS 1C5A *REMARK *REMARK HYDROGEN ATOMS IN THIS ENTRY HAVE BEEN ASSIGNED NAMES *REMARK CONSISTENT WITH THE RECOMMENDATIONS OF THE IUPAC-IUB *REMARK COMMISSION ON BIOCHEMICAL NOMENCLATURE (SEE,E.G., J.MOL. *REMARK BIOL. 52, 1 (1970)). THE PROTEIN DATA BANK HAS FOLLOWED *REMARK RULE 4.4 OF THE RECOMMENDATIONS WITH THE FOLLOWING *REMARK MODIFICATION - WHEN MORE THAN ONE HYDROGEN ATOM IS BONDED *REMARK TO A SINGLE NON-HYDROGEN ATOM, THE HYDROGEN ATOM NUMBER *REMARK DESIGNATION IS GIVEN AS THE FIRST CHARACTER OF THE ATOM *REMARK NAME RATHER THAN AS THE LAST CHARACTER (E.G. H*BETA*1 IS *REMARK DENOTED AS 1HB). *REMARK *REMARK THE FOLLOWING IS A LIST OF HYDROGEN ATOMS WHICH HAVE BEEN *REMARK RENAMED TO FOLLOW THE RULES GIVEN ABOVE. *REMARK ATOM SERIAL OLD NEW *REMARK NUMBER IN ATOM ATOM *REMARK ORIGINAL NAME NAME *REMARK DATA *REMARK CONSTRAINTS ARE GIVEN IN A FORMAT SUITABLE FOR CHARMM. FOR DISTANCE CONSTRAINTS, THEY ARE GIVEN AS ATOM 1, ATOM 2, TARGET DISTANCE, LOWER BOUND ERROR, UPPER BOUND ERROR. FOR LEU 18, THE TWO DELTA METHYLS ARE DISTINGUISHED AS U AND D (UPFIELD AND DOWNFIELD) AND CHARMM SELECTED THE STEREOSPECIFIC ASSIGNMENT THAT BEST FITTED THE DATA. FOR VAL 48, THE TWO GAMMA METHYLS WERE STEREOSPECIFICALLY ASSIGNED BY INSPECTION AND GIVEN AS STEREOSPECIFIC ASSIGNMENTS IN THE CONSTRAINTS LIST. NON-UNIQUE ATOMS ARE GIVEN AS HB*, HD* ETC. IF THEY ARE PART OF A DIASTEREOTOPIC PAIR (INCLUDING PHE AND TYR AROMATICS), AND HB%, HG2%, ETC. IF THEY ARE METHYL PROTONS. ! ; save_
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