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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2383 |
1bus   |
53 | cing | 1-original | MR format | comment |
*HEADER R1BUSMR 14-MAY-90
*COMPND PROTEINASE INHIBITOR /IIA$ (/BUSI$ /IIA$) (/NMR$)
*SOURCE BOVINE (BOS $TAURUS) SEMINAL PLASMA
*EXPDTA NMR
*AUTHOR P.GUNTERT,M.P.WILLIAMSON,T.F.HAVEL,K.WUTHRICH
*COORDS 1BUS,2BUS
*REMARK
*REMARK HYDROGEN ATOMS IN THIS ENTRY HAVE BEEN ASSIGNED NAMES
*REMARK CONSISTENT WITH THE RECOMMENDATIONS OF THE IUPAC-IUB
*REMARK COMMISSION ON BIOCHEMICAL NOMENCLATURE (SEE,E.G., J.MOL.
*REMARK BIOL. 52, 1 (1970)). THE PROTEIN DATA BANK HAS FOLLOWED
*REMARK RULE 4.4 OF THE RECOMMENDATIONS WITH THE FOLLOWING
*REMARK MODIFICATION - WHEN MORE THAN ONE HYDROGEN ATOM IS BONDED
*REMARK TO A SINGLE NON-HYDROGEN ATOM, THE HYDROGEN ATOM NUMBER
*REMARK DESIGNATION IS GIVEN AS THE FIRST CHARACTER OF THE ATOM
*REMARK NAME RATHER THAN AS THE LAST CHARACTER (E.G. H*BETA*1 IS
*REMARK DENOTED AS 1HB).
*REMARK
*REMARK THE FOLLOWING IS A LIST OF HYDROGEN ATOMS WHICH HAVE BEEN
*REMARK RENAMED TO FOLLOW THE RULES GIVEN ABOVE.
*REMARK ATOM SERIAL OLD NEW
*REMARK NUMBER IN ATOM ATOM
*REMARK ORIGINAL NAME NAME
*REMARK DATA
*REMARK
HEADER NMR DATA FOR 1BUS 03-MAY-90 1BUS 1BUS 3
COMPND PROTEINASE INHIBITOR IIA FROM BULL SEMINAL PLASMA (BUSI IIA) 1BUS 4
SOURCE BOS TAURUS 1BUS 5
AUTHOR P.GUNTERT,M.P.WILLIAMSON,T.F.HAVEL,K.WUTHRICH 1BUS 6
COORDS 1BUS 1BUS 7
JRNL AUTH M.P.WILLIAMSON,T.F.HAVEL,K.WUTHRICH 1BUS 8
JRNL TITL SOLUTION CONFORMATION OF PROTEINASE INHIBITOR IIA 1BUS 9
JRNL TITL 2 FROM BULL SEMINAL PLASMA BY 1H NUCLEAR MAGNETIC 1BUS 10
JRNL TITL 3 RESONANCE AND DISTANCE GEOMETRY 1BUS 11
JRNL REF J.MOL.BIOL. V. 182 295 1985 1BUS 12
JRNL REFN ASTM JMOBAK UK ISSN 0022-2863 070 1BUS 13
REMARK 1 1BUS 14
REMARK 1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION 1BUS 15
REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF BUSI IIA BY NUCLEAR 1BUS 16
REMARK 1 MAGNETIC RESONANCE IN SOLUTION. 1BUS 17
REMARK 1 THE DIFFERENT KINDS OF DATA TOGETHER WITH THE CORRESPONDING 1BUS 18
REMARK 1 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. SEE 1BUS 19
REMARK 1 REMARK 2 FOR THE DETAILS. 1BUS 20
REMARK 1 1BUS 21
REMARK 1 RECORD CONTENT UNIT 1BUS 22
REMARK 1 ------ ------------------------------------------- --------- 1BUS 23
REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1BUS 24
REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 1BUS 25
REMARK 1 HBUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1BUS 26
REMARK 1 FOR HYDROGEN BONDS 1BUS 27
REMARK 1 SSUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1BUS 28
REMARK 1 FOR DISULPHIDE BRIDGES 1BUS 29
REMARK 1 NOELOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1BUS 30
REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 1BUS 31
REMARK 1 (NOT USED HERE) 1BUS 32
REMARK 1 HBLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1BUS 33
REMARK 1 FOR HYDROGEN BONDS 1BUS 34
REMARK 1 SSLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1BUS 35
REMARK 1 FOR DISULPHIDE BRIDGES 1BUS 36
REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS IN THE FORM OF DEGREES 1BUS 37
REMARK 1 AN ALLOWED INTERVAL 1BUS 38
REMARK 1 1BUS 39
REMARK 1 ALL EXPERIMENTAL INPUT DATA (EXCEPT THE AMINO ACID SEQUENCE) 1BUS 40
REMARK 1 FOR THE DISTANCE GEOMETRY CALCULATIONS WITH THE PROGRAM 1BUS 41
REMARK 1 DISGEO IS GIVEN IN THE RECORDS NOEUPP, HBUPP, SSUPP, HBLOW, 1BUS 42
REMARK 1 SSLOW AND ANGLE. 1BUS 43
REMARK 2 1BUS 44
REMARK 2 1BUS 45
REMARK 2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE 1BUS 46
REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE 1BUS 47
REMARK 2 MASTER RECORD. 1BUS 48
REMARK 2 1BUS 49
REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) 1BUS 50
REMARK 2 ------ ----------------------------------------------------- 1BUS 51
REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 1BUS 52
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1BUS 53
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 1BUS 54
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1BUS 55
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 1BUS 56
REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 1BUS 57
REMARK 2 HBUPP SIMILAR TO NOEUPP 1BUS 58
REMARK 2 SSUPP SIMILAR TO NOEUPP 1BUS 59
REMARK 2 NOELOW SIMILAR TO NOEUPP, BUT WITH LOWER DISTANCE LIMITS 1BUS 60
REMARK 2 HBLOW SIMILAR TO NOELOW 1BUS 61
REMARK 2 SSLOW SIMILAR TO NOELOW 1BUS 62
REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND 1BUS 63
REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND 1BUS 64
REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X)) 1BUS 65
REMARK 2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS, 1BUS 66
REMARK 2 NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS, 1BUS 67
REMARK 2 NUMBER OF NOEUPP, HBUPP AND SSUPP RECORDS, NUMBER OF 1BUS 68
REMARK 2 NOELOW, HBLOW AND SSLOW RECORDS, NUMBER OF ANGLE 1BUS 69
REMARK 2 RECORDS 1BUS 70
REMARK 2 ('MASTER',4X,7I5) 1BUS 71
REMARK 3 1BUS 72
REMARK 3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS 1BUS 73
REMARK 3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY 1BUS 74
REMARK 3 (1970) VOL. 9, 3471-3479, EXCEPT THAT BACKBONE AMIDE 1BUS 75
REMARK 3 HYDROGENS ARE DENOTED BY HN INSTEAD OF H. THE HYDROGEN ATOM 1BUS 76
REMARK 3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE 1BUS 77
REMARK 3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER 1BUS 78
REMARK 3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES. 1BUS 79
REMARK 3 THEY ARE IDENTICAL WITH THE ATOM NAMES USED IN THE CO- 1BUS 80
REMARK 3 ORDINATE FILE 1AIT. 1BUS 81
REMARK 4 1BUS 82
REMARK 4 PSEUDO ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE 1BUS 83
REMARK 4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS 1BUS 84
REMARK 4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983) 1BUS 85
REMARK 4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL 1BUS 86
REMARK 4 GROUPS, AND THE GROUPS OF PROCHIRAL HYDROGEN ATOMS THAT 1BUS 87
REMARK 4 WERE NOT STEREOSPECIFICLY ASSIGNED. 1BUS 88
REMARK 5 1BUS 89
REMARK 5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO ATOMS ARE AS 1BUS 90
REMARK 5 FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN ATOMS OF 1BUS 91
REMARK 5 GLY. QB, QG,... REPRESENT BETA, GAMMA,... METHYLENE OR 1BUS 92
REMARK 5 METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF BRANCHES IN THE 1BUS 93
REMARK 5 SIDE CHAINS THE NUMBERS OF THE PSEUDO ATOMS ARE THE SAME AS 1BUS 94
REMARK 5 THE NUMBERS OF THE CARBONS TO WHICH THE HYDROGEN ATOMS ARE 1BUS 95
REMARK 5 ATTACHED. 1BUS 96
REMARK 5 QQG AND QQD DENOTE THE PSEUDO ATOMS FOR THE 6 HYDROGEN ATOMS 1BUS 97
REMARK 5 OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU, RESPECTIVELY. 1BUS 98
REMARK 5 QR IS THE PSEUDO ATOM REPLACING THE DELTA AND EPSILON 1BUS 99
REMARK 5 HYDROGENS OF THE AROMATIC RINGS OF TYR AND PHE. IF THE DELTA 1BUS 100
REMARK 5 EPSILON PROTONS OF THE AROMATIC RINGS OF PHE AND TYR HAVE 1BUS 101
REMARK 5 DIFFERENT CHEMICAL SHIFTS, THE POSITIONS OF THE CARBON ATOMS 1BUS 102
REMARK 5 CG AND CZ, RESPECTIVELY, ARE USED AS PSEUDO ATOM POSITIONS. 1BUS 103
REMARK 5 1BUS 104
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