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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3943 |
1ego   |
2151 | cing | 1-original | MR format | comment |
*HEADER ELECTRON TRANSPORT 08-OCT-91 1EGO
*COMPND GLUTAREDOXIN (OXIDIZED) (NMR, 20 STRUCTURES)
*SOURCE (ESCHERICHIA COLI, STRAIN N4830/P/AHOB1)
*AUTHOR T.-H.XIA,J.H.BUSHWELLER,P.SODANO,M.BILLETER,O.BJORNBERG,
*AUTHOR 2 A.HOLMGREN,K.WUTHRICH
*REVDAT 1 31-OCT-93 1EGO 0
HEADER NMR DATA FOR 1EGO 19-AUG-91 0EGO 0EGO 3
REMARK 1 0EGO 8
REMARK 1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION 0EGO 9
REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF OXIDIZED E. COLI 0EGO 10
REMARK 1 GLUTAREDOXIN BY NUCLEAR MAGNETIC RESONANCE IN SOLUTION. 0EGO 11
REMARK 1 THE DIFFERENT KINDS OF DATA TOGETHER WITH THE CORRESPONDING 0EGO 12
REMARK 1 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. SEE 0EGO 13
REMARK 1 REMARK 2 FOR THE DETAILS. 0EGO 14
REMARK 1 0EGO 15
REMARK 1 RECORD CONTENT UNIT 0EGO 16
REMARK 1 ------ ------------------------------------------- --------- 0EGO 17
REMARK 1 SHIFTS CHEMICAL SHIFTS OF THE ASSIGNED PROTONS PPM 0EGO 18
REMARK 1 JCOUPL VICINAL 1H-1H SCALAR COUPLING CONSTANTS HERTZ 0EGO 19
REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 0EGO 20
REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 0EGO 21
REMARK 1 HBUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 0EGO 22
REMARK 1 FOR HYDROGEN BONDS (NOT USED HERE) 0EGO 23
REMARK 1 SSUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 0EGO 24
REMARK 1 FOR DISULPHIDE BRIDGES 0EGO 25
REMARK 1 NOELOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 0EGO 26
REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 0EGO 27
REMARK 1 (NOT USED HERE) 0EGO 28
REMARK 1 HBLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 0EGO 29
REMARK 1 FOR HYDROGEN BONDS (NOT USED HERE) 0EGO 30
REMARK 1 SSLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 0EGO 31
REMARK 1 FOR DISULPHIDE BRIDGES 0EGO 32
REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS IN THE FORM OF DEGREES 0EGO 33
REMARK 1 AN ALLOWED INTERVAL 0EGO 34
REMARK 1 0EGO 35
REMARK 1 ALL EXPERIMENTAL INPUT DATA (EXCEPT THE AMINO ACID SEQUENCE) 0EGO 36
REMARK 1 FOR THE DISTANCE GEOMETRY CALCULATIONS WITH THE PROGRAM 0EGO 37
REMARK 1 DIANA AND REFINEMENT WITH X-PLOR IS GIVEN IN THE RECORDS 0EGO 38
REMARK 1 NOEUPP, HBUPP, SSUPP, HBLOW, SSLOW AND ANGLE. 0EGO 38
REMARK 2 0EGO 40
REMARK 2 0EGO 41
REMARK 2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE 0EGO 42
REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE 0EGO 43
REMARK 2 MASTER RECORD. 0EGO 44
REMARK 2 0EGO 45
REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) 0EGO 46
REMARK 2 ------ ----------------------------------------------------- 0EGO 47
REMARK 2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL 0EGO 48
REMARK 2 SHIFT(S), ATOM NAME, CHEMICAL SHIFT(S), ATOM NAME, 0EGO 49
REMARK 2 CHEMICAL SHIFT(S) 0EGO 50
REMARK 2 ('SHIFTS',2X,A4,I4,2X,3(A4,2F6.2,2X)) 0EGO 51
REMARK 2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM 0EGO 52
REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 0EGO 53
REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 0EGO 54
REMARK 2 NAME, J-COUPLING CONSTANT 0EGO 55
REMARK 2 ('JCOUPL',2X,A4,I4,2X,3(A4,1X,A4,F6.2,3X)) 0EGO 56
REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 0EGO 57
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 0EGO 58
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 0EGO 59
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 0EGO 60
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 0EGO 61
REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 0EGO 62
REMARK 2 HBUPP SIMILAR TO NOEUPP 0EGO 63
REMARK 2 SSUPP SIMILAR TO NOEUPP 0EGO 64
REMARK 2 NOELOW SIMILAR TO NOEUPP, BUT WITH LOWER DISTANCE LIMITS 0EGO 65
REMARK 2 HBLOW SIMILAR TO NOELOW 0EGO 66
REMARK 2 SSLOW SIMILAR TO NOELOW 0EGO 67
REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND 0EGO 68
REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND 0EGO 69
REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X)) 0EGO 70
REMARK 2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS, 0EGO 71
REMARK 2 NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS, 0EGO 72
REMARK 2 NUMBER OF NOEUPP, HBUPP AND SSUPP RECORDS, NUMBER OF 0EGO 73
REMARK 2 NOELOW, HBLOW AND SSLOW RECORDS, NUMBER OF ANGLE 0EGO 74
REMARK 2 RECORDS 0EGO 75
REMARK 2 ('MASTER',4X,7I5) 0EGO 76
REMARK 3 0EGO 77
REMARK 3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS 0EGO 78
REMARK 3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY 0EGO 79
REMARK 3 (1970) VOL. 9, 3471-3479, EXCEPT THAT BACKBONE AMIDE 0EGO 80
REMARK 3 HYDROGENS ARE DENOTED BY HN INSTEAD OF H. THE HYDROGEN ATOM 0EGO 81
REMARK 3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE 0EGO 82
REMARK 3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER 0EGO 83
REMARK 3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES. 0EGO 84
REMARK 3 THEY ARE IDENTICAL WITH THE ATOM NAMES USED IN THE CO- 0EGO 85
REMARK 3 ORDINATE FILE 0EGO. 0EGO 86
REMARK 4 0EGO 87
REMARK 4 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE 0EGO 88
REMARK 4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS 0EGO 89
REMARK 4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983) 0EGO 90
REMARK 4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL 0EGO 91
REMARK 4 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR 0EGO 92
REMARK 4 WHICH NO STEREOSPECIFIC ASSIGNMENTS HAD BEEN OBTAINED. 0EGO 93
REMARK 4 FOR ALL METHYLENE GROUPS, EVEN IN CASE OF IDENTICAL SHIFTS, 0EGO 94
REMARK 4 TWO CHEMICAL SHIFTS ARE LISTED FOR THE TWO PROTONS. 0EGO 95
REMARK 4 TWO CHEMICAL SHIFTS ARE ALSO ALWAYS GIVEN FOR THE TWO 0EGO 96
REMARK 4 METHYLS IN THE ISOPROPYL GROUPS. 0EGO 97
REMARK 5 0EGO 98
REMARK 5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE 0EGO 99
REMARK 5 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN 0EGO 100
REMARK 5 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ... 0EGO 101
REMARK 5 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF 0EGO 102
REMARK 5 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS 0EGO 103
REMARK 5 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE 0EGO 104
REMARK 5 HYDROGEN ATOMS ARE ATTACHED. 0EGO 105
REMARK 5 QQG AND QQD DENOTE THE PSEUDO-ATOMS FOR THE 6 HYDROGEN 0EGO 106
REMARK 5 ATOMS OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU, RESPEC- 0EGO 107
REMARK 5 TIVELY. QR IS THE PSEUDO-ATOM FOR THE DELTA AND EPSILON 0EGO 108
REMARK 5 HYDROGENS OF THE AROMATIC RINGS OF TYR AND PHE. IN THE CASE 0EGO 109
REMARK 5 THE DELTA AND EPSILON PROTONS OF THE AROMATIC RINGS 0EGO 110
REMARK 5 ARE DEGENERATE, THE CHEMICAL SHIFTS ARE LISTED UNDER CG 0EGO 111
REMARK 5 AND CZ, RESPECTIVELY. 0EGO 112
REMARK 5 0EGO 113
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