NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type |
5472 | 1hic | 1128 | cing | 1-original | MR format | comment |
*HEADER HIRUDIN 30-APR-92 1HIC *COMPND HIRUDIN VARIANT 1 (RESIDUES 1 - 51) (NMR, 20 STRUCTURES) *SOURCE (HIRUDO MEDICINALIS) *AUTHOR T.SZYPERSKI,P.GUNTERT,S.R.STONE,K.WUTHRICH *REVDAT 1 31-JAN-94 1HIC 0 REMARK 1 1HIC 8 REMARK 1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION 1HIC 9 REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF HIRUDIN(1-51) OF 1HIC 10 REMARK 1 HIRUDIN VARIANT HV-1 BY NUCLEAR MAGNETIC RESONANCE IN 1HIC 11 REMARK 1 SOLUTION. 1HIC 12 REMARK 1 THE DIFFERENT KINDS OF DATA TOGETHER WITH THE CORRESPONDING 1HIC 13 REMARK 1 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. SEE 1HIC 14 REMARK 1 REMARK 2 FOR THE DETAILS. 1HIC 15 REMARK 1 1HIC 16 REMARK 1 RECORD CONTENT UNIT 1HIC 17 REMARK 1 ------ ------------------------------------------- --------- 1HIC 18 REMARK 1 SHIFTS CHEMICAL SHIFTS OF THE ASSIGNED PROTONS PPM 1HIC 19 REMARK 1 JCOUPL VICINAL 1H-1H SCALAR COUPLING CONSTANTS HERTZ 1HIC 20 REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1HIC 21 REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 1HIC 22 REMARK 1 SSUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1HIC 23 REMARK 1 FOR DISULPHIDE BRIDGES 1HIC 24 REMARK 1 SSLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1HIC 25 REMARK 1 FOR DISULPHIDE BRIDGES 1HIC 26 REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS IN THE FORM OF DEGREES 1HIC 27 REMARK 1 AN ALLOWED INTERVAL 1HIC 28 REMARK 1 1HIC 29 REMARK 1 ALL EXPERIMENTAL INPUT DATA (EXCEPT THE AMINO ACID SEQUENCE) 1HIC 30 REMARK 1 FOR THE DISTANCE GEOMETRY CALCULATIONS WITH THE PROGRAM 1HIC 31 REMARK 1 DIANA AND REFINEMENT WITH AMBER IS GIVEN IN THE RECORDS 1HIC 32 REMARK 1 NOEUPP, SSUPP, SSLOW AND ANGLE. 1HIC 33 REMARK 2 1HIC 34 REMARK 2 1HIC 35 REMARK 2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE 1HIC 36 REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE 1HIC 37 REMARK 2 MASTER RECORD. 1HIC 38 REMARK 2 1HIC 39 REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) 1HIC 40 REMARK 2 ------ ----------------------------------------------------- 1HIC 41 REMARK 2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL 1HIC 42 REMARK 2 SHIFT(S), ATOM NAME, CHEMICAL SHIFT(S), ATOM NAME, 1HIC 43 REMARK 2 CHEMICAL SHIFT(S) 1HIC 44 REMARK 2 ('SHIFTS',2X,A4,I4,2X,3(A4,2F6.2,2X)) 1HIC 45 REMARK 2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM 1HIC 46 REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 1HIC 47 REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 1HIC 48 REMARK 2 NAME, J-COUPLING CONSTANT 1HIC 49 REMARK 2 ('JCOUPL',2X,A4,I4,2X,3(A4,1X,A4,F6.2,3X)) 1HIC 50 REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 1HIC 51 REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1HIC 52 REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 1HIC 53 REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1HIC 54 REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 1HIC 55 REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 1HIC 56 REMARK 2 SSUPP SIMILAR TO NOEUPP 1HIC 57 REMARK 2 SSLOW SIMILAR TO NOEUPP 1HIC 58 REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND 1HIC 59 REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND 1HIC 60 REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X)) 1HIC 61 REMARK 2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS, 1HIC 62 REMARK 2 NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS, 1HIC 63 REMARK 2 NUMBER OF NOEUPP, HBUPP AND SSUPP RECORDS, NUMBER OF 1HIC 64 REMARK 2 NOELOW, HBLOW AND SSLOW RECORDS, NUMBER OF ANGLE 1HIC 65 REMARK 2 RECORDS 1HIC 66 REMARK 2 ('MASTER',4X,7I5) 1HIC 67 REMARK 3 1HIC 68 REMARK 3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS 1HIC 69 REMARK 3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY 1HIC 70 REMARK 3 (1970) VOL. 9, 3471-3479, EXCEPT THAT BACKBONE AMIDE 1HIC 71 REMARK 3 HYDROGENS ARE DENOTED BY HN INSTEAD OF H. THE HYDROGEN ATOM 1HIC 72 REMARK 3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE 1HIC 73 REMARK 3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER 1HIC 74 REMARK 3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES. 1HIC 75 REMARK 3 THEY ARE IDENTICAL WITH THE ATOM NAMES USED IN THE CO- 1HIC 76 REMARK 3 ORDINATE FILE 1HIC. 1HIC 77 REMARK 4 1HIC 78 REMARK 4 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE 1HIC 79 REMARK 4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS 1HIC 80 REMARK 4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983) 1HIC 81 REMARK 4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL 1HIC 82 REMARK 4 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR 1HIC 83 REMARK 4 WHICH NO STEREOSPECIFIC ASSIGNMENTS HAD BEEN OBTAINED. 1HIC 84 REMARK 4 FOR ALL METHYLENE GROUPS, EVEN IN CASE OF IDENTICAL SHIFTS, 1HIC 85 REMARK 4 TWO CHEMICAL SHIFTS ARE LISTED FOR THE TWO PROTONS. 1HIC 86 REMARK 4 TWO CHEMICAL SHIFTS ARE ALSO ALWAYS GIVEN FOR THE TWO 1HIC 87 REMARK 4 METHYLS IN THE ISOPROPYL GROUPS. 1HIC 88 REMARK 5 1HIC 89 REMARK 5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE 1HIC 90 REMARK 5 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN 1HIC 91 REMARK 5 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ... 1HIC 92 REMARK 5 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF 1HIC 93 REMARK 5 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS 1HIC 94 REMARK 5 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE 1HIC 95 REMARK 5 HYDROGEN ATOMS ARE ATTACHED. 1HIC 96 REMARK 5 QQG AND QQD DENOTE THE PSEUDO-ATOMS FOR THE 6 HYDROGEN 1HIC 97 REMARK 5 ATOMS OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU, RESPEC- 1HIC 98 REMARK 5 TIVELY. QR IS THE PSEUDO-ATOM FOR THE DELTA AND EPSILON 1HIC 99 REMARK 5 HYDROGENS OF THE AROMATIC RINGS OF TYR AND PHE. WHERE THE 1HIC 100 REMARK 5 DELTA AND EPSILON HYDROGENS OF THE AROMATIC RINGS HAVE BEEN 1HIC 101 REMARK 5 INDIVIDUALLY IDENTIFIED BUT ARE DEGENERATE IN THE ONE AND 1HIC 102 REMARK 5 TWO POSITIONS, THE CHEMICAL SHIFTS WERE LISTED UNDER CG AND 1HIC 103 REMARK 5 CZ RESPECTIVELY. 1HIC 104 REMARK 5 1HIC 105
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