NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | position | type |
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10181 |
1pce   |
cing | 1-original | 1 | comment |
REMARK 1 1PEC 13
REMARK 1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION 1PEC 14
REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF PEC-60 BY NUCLEAR 1PEC 15
REMARK 1 MAGNETIC RESONANCE SPECTROSCOPY IN SOLUTION. 1PEC 16
REMARK 1 1PEC 17
REMARK 1 THE DIFFERENT KINDS OF DATA, TOGETHER WITH THE CORRESPONDING 1PEC 18
REMARK 1 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. SEE 1PEC 19
REMARK 1 REMARK 2 FOR THE DETAILS. 1PEC 20
REMARK 1 1PEC 21
REMARK 1 RECORD CONTENT UNIT 1PEC 22
REMARK 1 ------ ------------------------------------------- --------- 1PEC 23
REMARK 1 SHIFTS CHEMICAL SHIFTS OF THE ASSIGNED PROTONS PPM 1PEC 24
REMARK 1 JCOUPL VICINAL SCALAR COUPLING CONSTANTS HERTZ 1PEC 25
REMARK 1 DETERMINED FOR 1H-1H COUPLINGS 1PEC 26
REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1PEC 27
REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 1PEC 28
REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS IN THE FORM OF DEGREES 1PEC 29
REMARK 1 AN ALLOWED INTERVAL 1PEC 30
REMARK 1 1PEC 31
REMARK 1 ALL EXPERIMENTAL INPUT DATA (EXCEPT FOR THE AMINO ACID 1PEC 32
REMARK 1 SEQUENCE) FOR THE DISTANCE GEOMETRY CALCULATIONS WITH THE 1PEC 33
REMARK 1 PROGRAM DIANA AND REFINEMENT WITH OPAL IS GIVEN IN THE 1PEC 34
REMARK 1 RECORDS NOEUPP AND ANGLE. 1PEC 35
REMARK 2 1PEC 36
REMARK 2 1PEC 37
REMARK 2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE 1PEC 38
REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE 1PEC 39
REMARK 2 MASTER RECORD. 1PEC 40
REMARK 2 1PEC 41
REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) 1PEC 42
REMARK 2 ------ ----------------------------------------------------- 1PEC 43
REMARK 2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL 1PEC 44
REMARK 2 SHIFT(S), ATOM NAME, CHEMICAL SHIFT(S), ATOM NAME, 1PEC 45
REMARK 2 CHEMICAL SHIFT(S) 1PEC 46
REMARK 2 ('SHIFTS',2X,A4,I4,2X,3(A4,2F6.2,2X)) 1PEC 47
REMARK 2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM 1PEC 48
REMARK 2 NAME, J-COUPLING CONSTANT, UNCERTAINTY OF J-COUPLING 1PEC 49
REMARK 2 CONSTANT, FIRST AND SECOND ATOM NAME, J-COUPLING 1PEC 50
REMARK 2 CONSTANT, UNCERTAINTY OF J-COUPLING CONSTANT 1PEC 51
REMARK 2 ('JCOUPL',2X,A4,I4,2X,2(A4,1X,A4,2F6.2,3X)) 1PEC 52
REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 1PEC 53
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1PEC 54
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 1PEC 55
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1PEC 56
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 1PEC 57
REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 1PEC 58
REMARK 2 NOELOW FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 1PEC 59
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1PEC 60
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 1PEC 61
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1PEC 62
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 1PEC 63
REMARK 2 ('NOELOW',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 1PEC 64
REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND 1PEC 65
REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND 1PEC 66
REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X)) 1PEC 67
REMARK 2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS, 1PEC 68
REMARK 2 NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS, 1PEC 69
REMARK 2 NUMBER OF NOEUPP RECORDS, NUMBER OF NOELOW RECORDS, 1PEC 70
REMARK 2 NUMBER OF ANGLE RECORDS 1PEC 71
REMARK 2 ('MASTER',4X,8I5) 1PEC 72
REMARK 3 1PEC 73
REMARK 3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS 1PEC 74
REMARK 3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY 1PEC 75
REMARK 3 (1970) VOL. 9, 3471-3479. THE HYDROGEN ATOM 1PEC 76
REMARK 3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE 1PEC 77
REMARK 3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER 1PEC 78
REMARK 3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES. 1PEC 79
REMARK 3 THEY ARE IDENTICAL WITH THE ATOM NAMES USED IN THE 1PEC 80
REMARK 3 COORDINATE FILE 1PEC. 1PEC 81
REMARK 4 1PEC 82
REMARK 4 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE 1PEC 83
REMARK 4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS 1PEC 84
REMARK 4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983) 1PEC 85
REMARK 4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL 1PEC 86
REMARK 4 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR 1PEC 87
REMARK 4 WHICH NO INDIVIDUAL ASSIGNMENTS HAD BEEN OBTAINED. 1PEC 88
REMARK 5 1PEC 89
REMARK 5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE 1PEC 90
REMARK 5 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN 1PEC 91
REMARK 5 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ... 1PEC 92
REMARK 5 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF 1PEC 93
REMARK 5 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS 1PEC 94
REMARK 5 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE 1PEC 95
REMARK 5 HYDROGEN ATOMS ARE ATTACHED. QQG AND QQD DENOTE THE PSEUDO- 1PEC 96
REMARK 5 ATOMS FOR THE 6 HYDROGEN ATOMS OF THE ISOPROPYL METHYL 1PEC 97
REMARK 5 GROUPS OF VAL AND LEU, RESPECTIVELY. QQH DENOTES THE 1PEC 98
REMARK 5 PSEUDOATOM FOR THE 4 HYDROGEN ATOMS 1HH1, 2HH1, 1HH2 AND 1PEC 99
REMARK 5 2HH2 OF ARG. 1PEC 100
REMARK 5 THE DELTA AND EPSILON HYDROGENS OF THE AROMATIC RINGS OF 1PEC 101
REMARK 5 TYR HAVE BEEN INIDVIDUALLY IDENTIFIED BUT THEY ARE 1PEC 102
REMARK 5 DEGENERATE IN THE ONE AND TWO POSITIONS AND THEIR CHEMICAL 1PEC 103
REMARK 5 SHIFTS WERE LISTED UNDER CG AND CZ, RESPECTIVELY. 1PEC 104
REMARK 5 1PEC 105
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