NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type |
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3524 |
1dtk   |
66 | cing | 1-original | MR format | comment |
*HEADER PRESYNAPTIC NEUROTOXIN 02-APR-93 1DTK
*COMPND DENDROTOXIN K (NMR, 20 STRUCTURES)
*SOURCE BLACK MAMBA (DENDROASPIS POLYLEPIS POLYLEPIS)
*AUTHOR K.BERNDT,P.GUNTERT,K.WUTHRICH
*REVDAT 1 31-JAN-94 1DTK 0
HEADER NMR DATA FOR 1DTK 8-MAR-93 1DTK 1DTK 3
COMPND DENDROTOXIN K 1DTK 4
SOURCE BLACK MAMBA (DENDROASPIS POLYLEPIS POLYLEPIS) 1DTK 5
AUTHOR K.BERNDT,P.GUNTERT,K.WUTHRICH 1DTK 6
COORDS 1DTK 1DTK 7
REMARK 1 1DTK 8
REMARK 1 THIS FILE CONTAINS DATA THAT WERE USED IN THE DETERMINATION 1DTK 9
REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF THE DENDROTOXIN K 1DTK 10
REMARK 1 THE DIFFERENT KINDS OF DATA, TOGETHER WITH THE CORRESPONDING 1DTK 11
REMARK 1 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. SEE 1DTK 12
REMARK 1 REMARK 2 FOR THE DETAILS. 1DTK 13
REMARK 1 1DTK 14
REMARK 1 RECORD CONTENT UNIT 1DTK 15
REMARK 1 ------ ------------------------------------------- --------- 1DTK 16
REMARK 1 SHIFTS CHEMICAL SHIFTS RELATIVE TO TSP OF THE PPM 1DTK 17
REMARK 1 ASSIGNED PROTONS
REMARK 1 JCOUPL VICINAL 1H-1H SCALAR COUPLING CONSTANTS HERTZ 1DTK 18
REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1DTK 19
REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 1DTK 20
REMARK 1 SSUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1DTK 21
REMARK 1 FOR DISULPHIDE BRIDGES 1DTK 22
REMARK 1 SSLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1DTK 23
REMARK 1 FOR DISULPHIDE BRIDGES 1DTK 24
REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS GIVEN BY AN DEGREES 1DTK 25
REMARK 1 ALLOWED INTERVAL 1DTK 26
REMARK 1 1DTK 27
REMARK 1 ALL EXPERIMENTAL INPUT DATA (EXCLUDING THE AMINO ACID 1DTK 28
REMARK 1 SEQUENCE) FOR THE DISTANCE GEOMETRY CALCULATIONS WITH THE 1DTK 29
REMARK 1 PROGRAM DIANA AND ENERGY REFINEMENT WITH THE PROGRAM AMBER 1DTK 30
REMARK 1 IS GIVEN IN THE RECORDS NOEUPP, SSUPP, SSLOW AND ANGLE. 1DTK 31
REMARK 2 1DTK 32
REMARK 2 1DTK 33
REMARK 2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE 1DTK 34
REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND OF THE 1DTK 35
REMARK 2 MASTER RECORD. 1DTK 36
REMARK 2 1DTK 37
REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) 1DTK 38
REMARK 2 ------ ----------------------------------------------------- 1DTK 39
REMARK 2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL 1DTK 40
REMARK 2 SHIFT(S), ATOM NAME, CHEMICAL SHIFT(S), ATOM NAME, 1DTK 41
REMARK 2 CHEMICAL SHIFT(S) 1DTK 42
REMARK 2 ('SHIFTS',2X,A4,I4,2X,3(A4,2F6.2,2X)) 1DTK 43
REMARK 2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM 1DTK 44
REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 1DTK 45
REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 1DTK 46
REMARK 2 NAME, J-COUPLING CONSTANT 1DTK 47
REMARK 2 ('JCOUPL',2X,A4,I4,2X,3(A4,1X,A4,F6.2,3X)) 1DTK 48
REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 1DTK 49
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1DTK 50
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 1DTK 51
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1DTK 52
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 1DTK 53
REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 1DTK 54
REMARK 2 SSUPP SIMILAR TO NOEUPP 1DTK 55
REMARK 2 SSLOW SIMILAR TO NOEUPP 1DTK 56
REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND 1DTK 57
REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND 1DTK 58
REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X)) 1DTK 59
REMARK 2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS, 1DTK 60
REMARK 2 NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS, 1DTK 61
REMARK 2 NUMBER OF NOEUPP, HBUPP AND SSUPP RECORDS, NUMBER OF 1DTK 62
REMARK 2 NOELOW, HBLOW AND SSLOW RECORDS, NUMBER OF ANGLE 1DTK 63
REMARK 2 RECORDS 1DTK 64
REMARK 2 ('MASTER',4X,7I5) 1DTK 65
REMARK 3 1DTK 66
REMARK 3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS 1DTK 67
REMARK 3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY 1DTK 68
REMARK 3 (1970) VOL. 9, 3471-3479, EXCEPT THAT BACKBONE AMIDE 1DTK 69
REMARK 3 HYDROGENS ARE DENOTED BY HN INSTEAD OF H. THE HYDROGEN ATOM 1DTK 70
REMARK 3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE 1DTK 71
REMARK 3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER 1DTK 72
REMARK 3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES. 1DTK 73
REMARK 3 THEY ARE IDENTICAL WITH THE ATOM NAMES USED IN THE 1DTK 74
REMARK 3 COORDINATE FILE 1DTK. 1DTK 75
REMARK 4 1DTK 76
REMARK 4 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE 1DTK 77
REMARK 4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS 1DTK 78
REMARK 4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983) 1DTK 79
REMARK 4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL 1DTK 80
REMARK 4 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR 1DTK 81
REMARK 4 WHICH NO STEREOSPECIFIC ASSIGNMENTS HAVE BEEN OBTAINED. 1DTK 82
REMARK 4 FOR ALL METHYLENE GROUPS, EVEN IN CASE OF IDENTICAL SHIFTS, 1DTK 83
REMARK 4 TWO CHEMICAL SHIFTS ARE LISTED FOR THE TWO PROTONS. 1DTK 84
REMARK 4 TWO CHEMICAL SHIFTS ARE ALSO ALWAYS GIVEN FOR THE TWO 1DTK 85
REMARK 4 METHYLS IN THE ISOPROPYL GROUPS. 1DTK 86
REMARK 5 1DTK 87
REMARK 5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE 1DTK 88
REMARK 5 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN 1DTK 89
REMARK 5 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ... 1DTK 90
REMARK 5 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF 1DTK 91
REMARK 5 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS 1DTK 92
REMARK 5 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE 1DTK 93
REMARK 5 HYDROGEN ATOMS ARE ATTACHED. 1DTK 94
REMARK 5 QQG AND QQD DENOTE THE PSEUDO-ATOMS FOR THE 6 HYDROGEN 1DTK 95
REMARK 5 ATOMS OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU, RESPEC- 1DTK 96
REMARK 5 TIVELY. QR IS THE PSEUDO-ATOM FOR THE DELTA AND EPSILON 1DTK 97
REMARK 5 HYDROGENS OF THE AROMATIC RINGS OF TYR AND PHE. WHERE THE 1DTK 98
REMARK 5 DELTA AND EPSILON HYDROGENS OF THE AROMATIC RINGS HAVE BEEN 1DTK 99
REMARK 5 INDIVIDUALLY IDENTIFIED BUT ARE DEGENERATE IN THE ONE AND 1DTK 100
REMARK 5 TWO POSITIONS, THE CHEMICAL SHIFTS WERE LISTED UNDER CG AND 1DTK 101
REMARK 5 CZ RESPECTIVELY. 1DTK 102
REMARK 5 1DTK 103
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