NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type |
4102 | 1erc | cing | 1-original | MR format | comment |
*HEADER PHEROMONE 14-FEB-94 1ERC *COMPND PHEROMONE ER-1 (NMR, 20 STRUCTURES) *SOURCE (EUPLOTES RAIKOVI) *AUTHOR S.MRONGA,P.LUGINBUHL,L.R.BROWN,C.ORTENZI,P.LUPORINI, *AUTHOR 2 R.A.BRADSHAW,K.WUTHRICH *REVDAT 1 15-OCT-94 1ERC 0 HEADER PHEROMONE 10-FEB-94 1ER1 COMPND PHEROMONE ER-1 (NMR, 20 STRUCTURES) SOURCE (EUPLOTES RAIKOVI) COORDS 1ER1 REMARK 1 REMARK 1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF THE MATING PHEROMONE REMARK 1 ER-1 BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY IN SOLUTION. REMARK 1 THE DIFFERENT KINDS OF DATA, TOGETHER WITH THE CORRESPONDING REMARK 1 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. SEE REMARK 1 REMARK 2 FOR THE DETAILS. REMARK 1 REMARK 1 RECORD CONTENT UNIT REMARK 1 ------ ------------------------------------------- --------- REMARK 1 SHIFTS CHEMICAL SHIFTS OF THE ASSIGNED PROTONS PPM REMARK 1 JCOUPL VICINAL 1H-1H SCALAR COUPLING CONSTANTS HERTZ REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS IN THE FORM OF DEGREES REMARK 1 AN ALLOWED INTERVAL REMARK 1 REMARK 1 ALL EXPERIMENTAL INPUT DATA (EXCEPT FOR THE AMINO ACID REMARK 1 SEQUENCE) FOR THE FINAL REFINEMENT WITH OPAL IS GIVEN REMARK 1 IN THE RECORDS NOEUPP, AND ANGLE. COUPLING CONSTANS AND REMARK 1 ANGLE CONSTRAINTS THAT WERE NOT USED IN THE REFINEMENT REMARK 1 ARE NOT LISTED. REMARK 2 REMARK 2 REMARK 2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS. REMARK 2 REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) REMARK 2 ------ ----------------------------------------------------- REMARK 2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL REMARK 2 SHIFT(S), ATOM NAME, CHEMICAL SHIFT(S), ATOM NAME, REMARK 2 CHEMICAL SHIFT(S) REMARK 2 ('SHIFTS',2X,A4,I4,2X,3(A4,2F6.2,2X)) REMARK 2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM REMARK 2 NAME, J-COUPLING CONSTANT REMARK 2 ('JCOUPL',2X,A4,I4,2X,3(A4,1X,A4,F6.2,3X)) REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X)) REMARK 3 REMARK 3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS REMARK 3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY REMARK 3 (1970) VOL. 9, 3471-3479, EXCEPT THAT BACKBONE AMIDE REMARK 3 HYDROGENS ARE DENOTED BY HN INSTEAD OF H. THE HYDROGEN ATOM REMARK 3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE REMARK 3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER REMARK 3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES. REMARK 4 REMARK 4 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE REMARK 4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS REMARK 4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983) REMARK 4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL REMARK 4 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR REMARK 4 WHICH NO STEREOSPECIFIC ASSIGNMENTS HAD BEEN OBTAINED. REMARK 4 FOR ALL METHYLENE GROUPS, EVEN IN CASE OF IDENTICAL SHIFTS, REMARK 4 TWO CHEMICAL SHIFTS ARE LISTED FOR THE TWO PROTONS. REMARK 4 TWO CHEMICAL SHIFTS ARE ALSO ALWAYS GIVEN FOR THE TWO REMARK 4 METHYLS IN THE ISOPROPYL GROUPS. REMARK 5 REMARK 5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE REMARK 5 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN REMARK 5 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ... REMARK 5 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF REMARK 5 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS REMARK 5 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE REMARK 5 HYDROGEN ATOMS ARE ATTACHED. REMARK 5 QQG AND QQD DENOTE THE PSEUDO-ATOMS FOR THE 6 HYDROGEN REMARK 5 ATOMS OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU, RESPEC- REMARK 5 TIVELY. QR IS THE PSEUDO-ATOM FOR THE DELTA AND EPSILON REMARK 5 HYDROGENS OF THE AROMATIC RINGS OF TYR AND PHE. WHERE THE REMARK 5 DELTA AND EPSILON HYDROGENS OF THE AROMATIC RINGS HAVE BEEN REMARK 5 INDIVIDUALLY IDENTIFIED BUT ARE DEGENERATE IN THE ONE AND REMARK 5 TWO POSITIONS, THE CHEMICAL SHIFTS WERE LISTED UNDER CG AND REMARK 5 CZ RESPECTIVELY.
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