NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type |
1688 | 1atx | 1206 | cing | 1-original | MR format | comment |
*HEADER R1ATXMR 14-MAY-90 *COMPND /ATX$ IA (/NMR$) *SOURCE SEA ANEMONE (ANEMONIA $SULCATA) *EXPDTA NMR *AUTHOR M.BILLETER,H.WIDMER,K.WUTHRICH *COORDS 1ATX *REMARK *REMARK HYDROGEN ATOMS IN THIS ENTRY HAVE BEEN ASSIGNED NAMES *REMARK CONSISTENT WITH THE RECOMMENDATIONS OF THE IUPAC-IUB *REMARK COMMISSION ON BIOCHEMICAL NOMENCLATURE (SEE,E.G., J.MOL. *REMARK BIOL. 52, 1 (1970)). THE PROTEIN DATA BANK HAS FOLLOWED *REMARK RULE 4.4 OF THE RECOMMENDATIONS WITH THE FOLLOWING *REMARK MODIFICATION - WHEN MORE THAN ONE HYDROGEN ATOM IS BONDED *REMARK TO A SINGLE NON-HYDROGEN ATOM, THE HYDROGEN ATOM NUMBER *REMARK DESIGNATION IS GIVEN AS THE FIRST CHARACTER OF THE ATOM *REMARK NAME RATHER THAN AS THE LAST CHARACTER (E.G. H*BETA*1 IS *REMARK DENOTED AS 1HB). *REMARK *REMARK THE FOLLOWING IS A LIST OF HYDROGEN ATOMS WHICH HAVE BEEN *REMARK RENAMED TO FOLLOW THE RULES GIVEN ABOVE. *REMARK ATOM SERIAL OLD NEW *REMARK NUMBER IN ATOM ATOM *REMARK ORIGINAL NAME NAME *REMARK DATA *REMARK HEADER SEA ANEMONE TOXIN 03-MAY-90 1ATX 1ATX 3 COMPND /ATX$ IA 1ATX 4 SOURCE ANEMONIA SULCATA 1ATX 5 AUTHOR M.BILLETER,H.WIDMER,K.WUTHRICH 1ATX 6 COORDS 1ATX 1ATX 7 REMARK 1 1ATX 8 REMARK 1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION 1ATX 9 REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF ATX Ia BY NUCLEAR 1ATX 10 REMARK 1 MAGNETIC RESONANCE IN SOLUTION. 1ATX 11 REMARK 1 THE DIFFERENT KINDS OF DATA TOGETHER WITH THE CORRESPONDING 1ATX 12 REMARK 1 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. SEE 1ATX 13 REMARK 1 REMARK 2 FOR DETAILS. 1ATX 14 REMARK 1 1ATX 15 REMARK 1 RECORD CONTENT UNIT 1ATX 16 REMARK 1 ------ ------------------------------------------- --------- 1ATX 17 REMARK 1 SHIFTS CHEMICAL SHIFTS OF THE ASSIGNED PROTONS PPM 1ATX 18 REMARK 1 JCOUPL VICINAL 1H-1H SCALAR COUPLING CONSTANTS HERTZ 1ATX 19 REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ATX 20 REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 1ATX 21 REMARK 1 HBUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ATX 22 REMARK 1 FOR HYDROGEN BONDS 1ATX 23 REMARK 1 SSUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ATX 24 REMARK 1 FOR DISULPHIDE BRIDGES 1ATX 25 REMARK 1 NOELOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ATX 26 REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 1ATX 27 REMARK 1 (NOT USED HERE) 1ATX 28 REMARK 1 HBLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ATX 29 REMARK 1 FOR HYDROGEN BONDS 1ATX 30 REMARK 1 SSLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ATX 31 REMARK 1 FOR DISULPHIDE BRIDGES 1ATX 32 REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS IN THE FORM OF DEGREES 1ATX 33 REMARK 1 AN ALLOWED INTERVAL 1ATX 34 REMARK 1 1ATX 35 REMARK 1 SEVERAL COMPUTATIONAL STEPS WERE USED FOR THE STRUCTURE 1ATX 36 REMARK 1 DETERMINATION OF ATX Ia. THE INITIAL STEPS RESULTED IN THE 1ATX 37 REMARK 1 DEFINITION OF THE ANGLE CONSTRAINTS (SEE H. WIDMER, 1ATX 37 REMARK 1 M. BILLETER AND K. WUTHRICH, PROTEINS, 6, 357 (1989). THE 1ATX 38 REMARK 1 TWO MAJOR STEPS ARE DISTANCE GEOMETRY CALCULATIONS WITH THE 1ATX 39 REMARK 1 PROGRAM DISMAN USING THE DATA LISTED UNDER NOEUPP, ANGLE, 1ATX 40 REMARK 1 HBUPP, HBLOW, SSUPP AND SSLOW, FOLLOWED BY A RESTRAINED 1ATX 41 REMARK 1 ENERGY REFINEMENT WITH THE PROGRAM AMBER WHICH USED ONLY 1ATX 42 REMARK 1 DATA LISTED UNDER NOEUPP AND ANGLE. 1ATX 43 REMARK 2 1ATX 44 REMARK 2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE 1ATX 45 REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE 1ATX 46 REMARK 2 MASTER RECORD. 1ATX 47 REMARK 2 1ATX 48 REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) 1ATX 49 REMARK 2 ------ ----------------------------------------------------- 1ATX 50 REMARK 2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL 1ATX 51 REMARK 2 SHIFT(S), ATOM NAME, CHEMICAL SHIFT(S), ATOM NAME, 1ATX 52 REMARK 2 CHEMICAL SHIFT(S) 1ATX 53 REMARK 2 ('SHIFTS',2X,A4,I4,2X,3(A4,2F6.2,2X)) 1ATX 54 REMARK 2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM 1ATX 55 REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 1ATX 56 REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 1ATX 57 REMARK 2 NAME, J-COUPLING CONSTANT 1ATX 58 REMARK 2 ('JCOUPL',2X,A4,I4,2X,3(A4,1X,A4,F6.2,3X)) 1ATX 59 REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 1ATX 60 REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1ATX 61 REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 1ATX 62 REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1ATX 63 REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 1ATX 64 REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 1ATX 65 REMARK 2 HBUPP SIMILAR TO NOEUPP 1ATX 66 REMARK 2 SSUPP SIMILAR TO NOEUPP 1ATX 67 REMARK 2 NOELOW SIMILAR TO NOEUPP, BUT WITH LOWER DISTANCE LIMITS 1ATX 68 REMARK 2 HBLOW SIMILAR TO NOELOW 1ATX 69 REMARK 2 SSLOW SIMILAR TO NOELOW 1ATX 70 REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND 1ATX 71 REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND 1ATX 72 REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X)) 1ATX 73 REMARK 2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS, 1ATX 74 REMARK 2 NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS, 1ATX 75 REMARK 2 NUMBER OF NOEUPP, HBUPP AND SSUPP RECORDS, NUMBER OF 1ATX 76 REMARK 2 NOELOW, HBLOW AND SSLOW RECORDS, NUMBER OF ANGLE 1ATX 77 REMARK 2 RECORDS 1ATX 78 REMARK 2 ('MASTER',4X,7I5) 1ATX 79 REMARK 3 1ATX 80 REMARK 3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS 1ATX 81 REMARK 3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY 1ATX 82 REMARK 3 (1970) VOL. 9, 3471-3479, EXCEPT THAT BACKBONE AMIDE 1ATX 83 REMARK 3 HYDROGENS ARE DENOTED BY HN INSTEAD OF H. THE HYDROGEN ATOM 1ATX 84 REMARK 3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE 1ATX 85 REMARK 3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER 1ATX 86 REMARK 3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES. 1ATX 87 REMARK 3 THEY ARE IDENTICAL WITH THE ATOM NAMES USED IN THE CO- 1ATX 88 REMARK 3 ORDINATE FILE 1ATX. 1ATX 89 REMARK 4 1ATX 90 REMARK 4 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE 1ATX 91 REMARK 4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS 1ATX 92 REMARK 4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983) 1ATX 93 REMARK 4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL 1ATX 94 REMARK 4 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR 1ATX 95 REMARK 4 WHICH NO STEREOSPECIFIC ASSIGNMENTS HAD BEEN OBTAINED. FOR 1ATX 96 REMARK 4 ALL METHYLENE GROUPS, EVEN IN THE CASES OF IDENTICAL SHIFTS, 1ATX 97 REMARK 4 TWO CHEMICAL SHIFTS ARE LISTED FOR THE TWO PROTONS. 1ATX 98 REMARK 4 TWO CHEMICAL SHIFTS ARE ALSO ALWAYS GIVEN FOR THE TWO 1ATX 99 REMARK 4 METHYLS IN THE ISOPROPYL GROUPS. 1ATX 100 REMARK 5 1ATX 101 REMARK 5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE 1ATX 102 REMARK 5 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN 1ATX 103 REMARK 5 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ... 1ATX 104 REMARK 5 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF 1ATX 105 REMARK 5 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS 1ATX 106 REMARK 5 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE 1ATX 107 REMARK 5 HYDROGEN ATOMS ARE ATTACHED. 1ATX 108 REMARK 5 QQG AND QQD DENOTE THE PSEUDO-ATOMS FOR THE 6 HYDROGEN ATOMS 1ATX 109 REMARK 5 OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU, RESPECTIVELY. 1ATX 110 REMARK 5 QR IS THE PSEUDO-ATOM REPLACING THE DELTA AND EPSILON HYDRO- 1ATX 111 REMARK 5 GENS OF THE AROMATIC RINGS OF TYR AND PHE. IF THE DELTA AND 1ATX 112 REMARK 5 EPSILON PROTONS OF THE AROMATIC RINGS OF PHE AND TYR HAVE 1ATX 113 REMARK 5 DIFFERENT CHEMICAL SHIFTS, THE POSITIONS OF THE CARBON ATOMS 1ATX 114 REMARK 5 CG AND CZ, RESPECTIVELY, ARE USED AS PSEUDOATOM POSITIONS. 1ATX 115 REMARK 5 1ATX 116
Contact the webmaster for help, if required. Friday, March 29, 2024 8:37:40 AM GMT (wattos1)