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 | position | type |
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10302 |
1pit   |
45 | cing | 1-original | 1 | comment |
HEADER NMR DATA FOR 9PTI 15-APR-92 9PTI 9PTI 3
COMPND BOVINE PANCREATIC TRYPSIN INHIBITOR 9PTI 4
SOURCE BOVINE (BOS TAURUS) PANCREAS 9PTI 5
AUTHOR K.BERNDT,P.GUNTERT,L.P.M.ORBONS,K.WUTHRICH 9PTI 6
COORDS 9PTI 9PTI 7
REMARK 1 9PTI 8
REMARK 1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION 9PTI 9
REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF THE BOVINE 9PTI 10
REMARK 1 PANCREATIC TRYPSIN INHIBITOR BY NUCLEAR MAGNETIC RESONANCE 9PTI 11
REMARK 1 SPECTROSCOPY IN SOLUTION.
REMARK 1 THE DIFFERENT KINDS OF DATA, TOGETHER WITH THE CORRESPONDING 9PTI 13
REMARK 1 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. SEE 9PTI 14
REMARK 1 REMARK 2 FOR THE DETAILS. 9PTI 15
REMARK 1 9PTI 16
REMARK 1 RECORD CONTENT UNIT 9PTI 17
REMARK 1 ------ ------------------------------------------- --------- 9PTI 18
REMARK 1 SHIFTS CHEMICAL SHIFTS OF THE ASSIGNED PROTONS PPM 9PTI 19
REMARK 1 JCOUPL VICINAL 1H-1H SCALAR COUPLING CONSTANTS HERTZ 9PTI 20
REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 9PTI 21
REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 9PTI 22
REMARK 1 SSUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 9PTI 23
REMARK 1 FOR DISULPHIDE BRIDGES (NOT USED HERE) 9PTI 24
REMARK 1 SSLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 9PTI 25
REMARK 1 FOR DISULPHIDE BRIDGES (NOT USED HERE) 9PTI 26
REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS IN THE FORM OF DEGREES 9PTI 27
REMARK 1 AN ALLOWED INTERVAL 9PTI 28
REMARK 1 9PTI 29
REMARK 1 ALL EXPERIMENTAL INPUT DATA (EXCEPT FOR THE AMINO ACID 9PTI 30
REMARK 1 SEQUENCE) FOR THE DISTANCE GEOMETRY CALCULATIONS WITH THE 9PTI 31
REMARK 1 PROGRAM DIANA AND REFINEMENT WITH AMBER IS GIVEN IN THE 9PTI 32
REMARK 1 RECORDS NOEUPP, SSUPP, SSLOW AND ANGLE. 9PTI 33
REMARK 2 9PTI 34
REMARK 2 9PTI 35
REMARK 2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE 9PTI 36
REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE 9PTI 37
REMARK 2 MASTER RECORD. 9PTI 38
REMARK 2 9PTI 39
REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) 9PTI 40
REMARK 2 ------ ----------------------------------------------------- 9PTI 41
REMARK 2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL 9PTI 42
REMARK 2 SHIFT(S), ATOM NAME, CHEMICAL SHIFT(S), ATOM NAME, 9PTI 43
REMARK 2 CHEMICAL SHIFT(S) 9PTI 44
REMARK 2 ('SHIFTS',2X,A4,I4,2X,3(A4,2F6.2,2X)) 9PTI 45
REMARK 2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM 9PTI 46
REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 9PTI 47
REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 9PTI 48
REMARK 2 NAME, J-COUPLING CONSTANT 9PTI 49
REMARK 2 ('JCOUPL',2X,A4,I4,2X,3(A4,1X,A4,F6.2,3X)) 9PTI 50
REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 9PTI 51
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 9PTI 52
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 9PTI 53
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 9PTI 54
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 9PTI 55
REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 9PTI 56
REMARK 2 SSUPP SIMILAR TO NOEUPP 9PTI 57
REMARK 2 SSLOW SIMILAR TO NOEUPP 9PTI 58
REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND 9PTI 59
REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND 9PTI 60
REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X)) 9PTI 61
REMARK 2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS, 9PTI 62
REMARK 2 NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS, 9PTI 63
REMARK 2 NUMBER OF NOEUPP, HBUPP AND SSUPP RECORDS, NUMBER OF 9PTI 64
REMARK 2 NOELOW, HBLOW AND SSLOW RECORDS, NUMBER OF ANGLE 9PTI 65
REMARK 2 RECORDS 9PTI 66
REMARK 2 ('MASTER',4X,7I5) 9PTI 67
REMARK 3 9PTI 68
REMARK 3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS 9PTI 69
REMARK 3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY 9PTI 70
REMARK 3 (1970) VOL. 9, 3471-3479, EXCEPT THAT BACKBONE AMIDE 9PTI 71
REMARK 3 HYDROGENS ARE DENOTED BY HN INSTEAD OF H. THE HYDROGEN ATOM 9PTI 72
REMARK 3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE 9PTI 73
REMARK 3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER 9PTI 74
REMARK 3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES. 9PTI 75
REMARK 3 THEY ARE IDENTICAL WITH THE ATOM NAMES USED IN THE 9PTI 76
REMARK 3 COORDINATE FILE 9PTI. 9PTI 77
REMARK 4 9PTI 78
REMARK 4 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE 9PTI 79
REMARK 4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS 9PTI 80
REMARK 4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983) 9PTI 81
REMARK 4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL 9PTI 82
REMARK 4 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR 9PTI 83
REMARK 4 WHICH NO STEREOSPECIFIC ASSIGNMENTS HAD BEEN OBTAINED. 9PTI 84
REMARK 4 FOR ALL METHYLENE GROUPS, EVEN IN CASE OF IDENTICAL SHIFTS, 9PTI 85
REMARK 4 TWO CHEMICAL SHIFTS ARE LISTED FOR THE TWO PROTONS. 9PTI 86
REMARK 4 TWO CHEMICAL SHIFTS ARE ALSO ALWAYS GIVEN FOR THE TWO 9PTI 87
REMARK 4 METHYLS IN THE ISOPROPYL GROUPS. 9PTI 88
REMARK 5 9PTI 89
REMARK 5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE 9PTI 90
REMARK 5 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN 9PTI 91
REMARK 5 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ... 9PTI 92
REMARK 5 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF 9PTI 93
REMARK 5 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS 9PTI 94
REMARK 5 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE 9PTI 95
REMARK 5 HYDROGEN ATOMS ARE ATTACHED. 9PTI 96
REMARK 5 QQG AND QQD DENOTE THE PSEUDO-ATOMS FOR THE 6 HYDROGEN 9PTI 97
REMARK 5 ATOMS OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU, RESPEC- 9PTI 98
REMARK 5 TIVELY. QR IS THE PSEUDO-ATOM FOR THE DELTA AND EPSILON 9PTI 99
REMARK 5 HYDROGENS OF THE AROMATIC RINGS OF TYR AND PHE. WHERE THE 9PTI 100
REMARK 5 DELTA AND EPSILON HYDROGENS OF THE AROMATIC RINGS HAVE BEEN 9PTI 101
REMARK 5 INDIVIDUALLY IDENTIFIED BUT ARE DEGENERATE IN THE ONE AND 9PTI 102
REMARK 5 TWO POSITIONS, THE CHEMICAL SHIFTS WERE LISTED UNDER CG AND 9PTI 103
REMARK 5 CZ RESPECTIVELY. 9PTI 104
REMARK 5 9PTI 105
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