NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype |
54720 | 9pcy | cing | 2-parsed | STAR | entry | full |
data_9pcy_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_9pcy _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_9pcy 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_9pcy _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 9pcy "Master copy" parsed_9pcy stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_9pcy _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 9pcy.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_9pcy 1 1 9pcy.mr . . "MR format" 2 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_9pcy 1 1 9pcy.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_9pcy 1 1 9pcy.mr . . "MR format" 4 distance NOE simple 0 parsed_9pcy 1 1 9pcy.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_9pcy 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_9pcy _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 ELECTRON TRANSPORT 18-MAR-91 9PCY *COMPND PLASTOCYANIN (REDUCED FORM) (NMR, 16 STRUCTURES) *SOURCE FRENCH BEAN (PHASEOLUS VULGARIS) *AUTHOR J.M.MOORE,C.A.LEPRE,G.P.GIPPERT,W.J.CHAZIN,D.A.CASE, *AUTHOR 2 P.E.WRIGHT *REVDAT 1 31-OCT-93 9PCY 0 REMARK 2 REMARK 3 REMARK 3 FRENCH BEAN PC NMR RESTRAINTS USED IN STRUCTURE DETERMINATION. REMARK 3 COMPLETE LIST OF HYDROGEN-BOND, NOE AND DIHEDRAL ANGLE REMARK 3 CONSTRAINTS. REMARK 3 REMARK 3 HYDROGEN BONDS-- REMARK 3 21 HYDROGEN BOND DISTANCE CONSTRAINTS WERE USED FOR REMARK 3 *DISGEO* CALCULATIONS. NO HYDROGEN BOND CONSTRAINTS WERE REMARK 3 USED FOR *AMBER* RESTRAINED ENERGY MINIMIZATION OR REMARK 3 DYNAMICS CALCULATIONS. REMARK 3 REMARK 3 DISTANCE BOUNDS (A) REMARK 3 DONOR ACCEPTOR LOWER UPPER REMARK 3 ------------------------------------------------ REMARK 3 H O 1.8 2.0 REMARK 3 N O 2.7 3.0 REMARK 3 REMARK 3 DONOR ACCEPTOR REMARK 3 --------------------------- REMARK 3 3 VAL 28 VAL REMARK 3 4 LEU 15 VAL REMARK 3 5 LEU 30 LYS REMARK 3 6 GLY 13 VAL REMARK 3 15 VAL 4 LEU REMARK 3 19 PHE 95 LYS REMARK 3 27 ILE 72 VAL REMARK 3 29 PHE 70 TYR REMARK 3 30 LYS 3 VAL REMARK 3 40 VAL 83 TYR REMARK 3 63 LEU 37 HIS REMARK 3 70 TYR 29 PHE REMARK 3 72 VAL 27 ILE REMARK 3 80 TYR 96 VAL REMARK 3 82 PHE 94 GLY REMARK 3 83 TYR 40 VAL REMARK 3 94 GLY 82 PHE REMARK 3 95 LYS 17 SER REMARK 3 96 VAL 80 TYR REMARK 3 97 THR 19 PHE REMARK 3 98 VAL 78 GLY REMARK 3 REMARK 3 DIHEDRAL ANGLE CONSTRAINTS-- REMARK 3 PHI DIHEDRAL ANGLE CONSTRAINTS ARE DERIVED FROM MEASURED REMARK 3 3JHNA SCALAR COUPLING CONSTANTS. REMARK 3 REMARK 3 CHI1 DIHEDRAL ANGLE CONSTRAINTS ARE DERIVED FROM MEASURED REMARK 3 3JAB SCALAR COUPLING CONSTANTS AND INTRA-RESIDUE AND REMARK 3 SEQUENTIAL NOES. REMARK 3 REMARK 3 BOTH *DISGEO* AND *AMBER* CALCULATIONS UTILIZE THESE REMARK 3 DIHEDRAL ANGLE CONSTRAINTS, THOUGH FOR *DISGEO* THE REMARK 3 PHI CONSTRAINTS GIVEN BELOW AS -90 < PHI < 40 ARE GIVEN REMARK 3 A MORE RESTRICTIVE RANGE -90 < PHI < -40. SEE REFERENCE REMARK 3 2 FOR MORE DETAILS. REMARK 3 REMARK 3 DIHEDRAL CONSTRAINTS USED FOR FINAL STRUCTURE REFINEMENT REMARK 3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; save_ save_MR_file_comment_3 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID parsed_9pcy _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 3 REMARK 3 NOE DERIVED DISTANCE UPPER BOUND CONSTRAINTS-- REMARK 3 ALL EXPERIMENTALLY-DERIVED NOE DISTANCE UPPER-BOUNDS USED FOR REMARK 3 FRB PC STRUCTURE CALCULATIONS ARE GIVEN BELOW. DISTANCE REMARK 3 CONSTRAINTS ARE DERIVED FROM THESE DISTANCE BOUNDS DIFFERENTLY REMARK 3 FOR *DISGEO* AND *AMBER CALCULATIONS. CONSTRAINTS EXACTLY AS REMARK 3 WOULD BE USED FOR *DISGEO* AND *AMBER* CALCULATIONS MAY BE REMARK 3 OBTAINED VIA EMAIL FROM THE AUTHORS: GARRY@SCRIPPS.EDU OR REMARK 3 CASE@SCRIPPS.EDU. REMARK 3 REMARK 3 *DISGEO*- A MIXED PSEUDO-ATOM/ALL-ATOM REPRESENTATION WAS REMARK 3 USED IN WHICH ALL BETA METHYLENES, GLY ALPHA METHYLENES REMARK 3 PRO DELTA METHYLENES AND ILE GAMMA METHYLENES ARE REMARK 3 REPRESENTED BY BOTH PROTON AND PSEUDO-ATOM POINTS. REMARK 3 ALL OTHER ATOMIC NOMENCLATURE AND PSEUDO-ATOM CORRECTIONS REMARK 3 ARE TAKEN FROM WUETHRICH, BILLETER AND BRAUN, J.MOL.BIOL. REMARK 3 (1983) 169, 949. REMARK 3 REMARK 3 *AMBER*- ALL-ATOM STRUCTURES WERE USED. (R**-6) DISTANCE REMARK 3 WEIGHTING WAS USED FOR ALL NON-STEREO-SPECIFICALLY REMARK 3 ASSIGNED CHEMICALLY DEGENERATE PROTONS, INCLUDING REMARK 3 METHYL GROUPS. AMBIGUOUS NOE CONSTRAINTS TO CHEMICAL-SHIFT REMARK 3 DEGENERATE VAL AND LEU METHYLS, OR WHERE ONLY ONE OF REMARK 3 THE TWO METHYLS IS OBSERVED TO EXHIBIT AN NOE, REMARK 3 ARE REFERRED TO COMMON CB OR CG ATOMS, RESPECTIVELY, REMARK 3 WITH A 2.2 ANGSTROMS CORRECTION. REMARK 3 REMARK 3 NOE DISTANCE BOUND NOMENCLATURE- REMARK 3 ATOM 1 ATOM 2 BOUND CHEMSHIFT 1 CHEMSHIFT 2 REMARK 3 UNIQUE PROTON & PSEUDOATOM NAMES ARE USED WHERE AVAILABLE REMARK 3 I.E., WHERE UNIQUE PROTONS EXIST IN THE PROTEIN AND WHERE REMARK 3 STEREO-CHEMICAL ASSIGNMENTS HAVE BEEN MADE. BOUNDS THAT REMARK 3 CANNOT BE DISTINGUISHED DUE TO CHEMICAL SHIFT DEGENERACY OR REMARK 3 NEAR-DEGENERACY ARE GIVEN ATOM NAMES BEGINNING WITH Q. REMARK 3 (A COMPLETE LIST OF STEREO-ASSIGNMENTS MADE FOR FRENCH BEAN REMARK 3 PC IS GIVEN IN THE JRNL ENTRY. ALL OTHER ASSIGNMENTS ARE REMARK 3 GIVEN IN REFERENCE 1.) THE DISTANCE BOUND IS GIVEN IN REMARK 3 ANGSTROM UNITS. CHEMICAL SHIFTS ARE GIVEN IN PPM. NEAR- REMARK 3 DEGENERATE CHEMICAL SHIFTS ARE SEPARATED BY A "|" SYMBOL. REMARK 3 REMARK 3 AS NOTED IN THE JRNL PAPER, THE 8PCY STRUCTURES REPORTED REMARK 3 WERE COMPUTED WITH THE INCORRECT (REVERSE) STEREO-CHEMICAL REMARK 3 ASSIGNMENT OF THE 82 PHE BETA PROTONS. THE ERROR HAS BEEN REMARK 3 CORRECTED IN THE NOE BOUNDS GIVEN HERE. INCLUDED HERE ARE REMARK 3 ADDITIONAL STEREO-CHEMICAL ASSIGNMENTS FOR BETA PROTONS OF REMARK 3 5 LEU, 32 ASN AND 87 HIS THAT WERE MADE AFTER STRUCTURE REMARK 3 CALCULATIONS. 22 PRO BETA PROTON STEREO-CHEMICAL ASSIGNMENTS REMARK 3 ARE ALSO INCLUDED IN THIS NOE LIST. REMARK 3 REMARK 3 ATOM 1 ATOM 2 DIST CHEM CHEM REMARK 3 BND SHF 1 SHF 2 REMARK 3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; save_
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