Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype |
|
|
29424 | 1atx RC | 1206 | cing | 2-parsed | STAR | entry | full |
data_1atx_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1atx
_Study_list.ID 1
loop_
_Study.ID
_Study.Name
_Study.Type
_Study.Details
_Study.Entry_ID
_Study.Study_list_ID
1 "Conversion project" NMR . parsed_1atx 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1atx
_Entry.Title "Original constraint list(s)"
_Entry.Version_type original
_Entry.Submission_date .
_Entry.Accession_date .
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination .
_Entry.NMR_STAR_version 3.1
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 1atx "Master copy" parsed_1atx
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1atx
_Constraint_stat_list.ID 1
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 1atx.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1atx 1
1 1atx.mr . . n/a 2 "chemical shift" "Not applicable" "format 3" 0 parsed_1atx 1
1 1atx.mr . . "MR format" 3 "coupling constant" "Not applicable" "Not applicable" 0 parsed_1atx 1
1 1atx.mr . . "MR format" 4 distance NOE simple 0 parsed_1atx 1
1 1atx.mr . . "MR format" 5 distance "general distance" simple 0 parsed_1atx 1
1 1atx.mr . . "MR format" 6 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1atx 1
1 1atx.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1atx 1
stop_
save_
save_MR_file_comment_1
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1atx
_Org_constr_file_comment.ID 1
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 1
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
*HEADER R1ATXMR 14-MAY-90
*COMPND /ATX$ IA (/NMR$)
*SOURCE SEA ANEMONE (ANEMONIA $SULCATA)
*EXPDTA NMR
*AUTHOR M.BILLETER,H.WIDMER,K.WUTHRICH
*COORDS 1ATX
*REMARK
*REMARK HYDROGEN ATOMS IN THIS ENTRY HAVE BEEN ASSIGNED NAMES
*REMARK CONSISTENT WITH THE RECOMMENDATIONS OF THE IUPAC-IUB
*REMARK COMMISSION ON BIOCHEMICAL NOMENCLATURE (SEE,E.G., J.MOL.
*REMARK BIOL. 52, 1 (1970)). THE PROTEIN DATA BANK HAS FOLLOWED
*REMARK RULE 4.4 OF THE RECOMMENDATIONS WITH THE FOLLOWING
*REMARK MODIFICATION - WHEN MORE THAN ONE HYDROGEN ATOM IS BONDED
*REMARK TO A SINGLE NON-HYDROGEN ATOM, THE HYDROGEN ATOM NUMBER
*REMARK DESIGNATION IS GIVEN AS THE FIRST CHARACTER OF THE ATOM
*REMARK NAME RATHER THAN AS THE LAST CHARACTER (E.G. H*BETA*1 IS
*REMARK DENOTED AS 1HB).
*REMARK
*REMARK THE FOLLOWING IS A LIST OF HYDROGEN ATOMS WHICH HAVE BEEN
*REMARK RENAMED TO FOLLOW THE RULES GIVEN ABOVE.
*REMARK ATOM SERIAL OLD NEW
*REMARK NUMBER IN ATOM ATOM
*REMARK ORIGINAL NAME NAME
*REMARK DATA
*REMARK
HEADER SEA ANEMONE TOXIN 03-MAY-90 1ATX 1ATX 3
COMPND /ATX$ IA 1ATX 4
SOURCE ANEMONIA SULCATA 1ATX 5
AUTHOR M.BILLETER,H.WIDMER,K.WUTHRICH 1ATX 6
COORDS 1ATX 1ATX 7
REMARK 1 1ATX 8
REMARK 1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION 1ATX 9
REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF ATX Ia BY NUCLEAR 1ATX 10
REMARK 1 MAGNETIC RESONANCE IN SOLUTION. 1ATX 11
REMARK 1 THE DIFFERENT KINDS OF DATA TOGETHER WITH THE CORRESPONDING 1ATX 12
REMARK 1 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. SEE 1ATX 13
REMARK 1 REMARK 2 FOR DETAILS. 1ATX 14
REMARK 1 1ATX 15
REMARK 1 RECORD CONTENT UNIT 1ATX 16
REMARK 1 ------ ------------------------------------------- --------- 1ATX 17
REMARK 1 SHIFTS CHEMICAL SHIFTS OF THE ASSIGNED PROTONS PPM 1ATX 18
REMARK 1 JCOUPL VICINAL 1H-1H SCALAR COUPLING CONSTANTS HERTZ 1ATX 19
REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ATX 20
REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 1ATX 21
REMARK 1 HBUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ATX 22
REMARK 1 FOR HYDROGEN BONDS 1ATX 23
REMARK 1 SSUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ATX 24
REMARK 1 FOR DISULPHIDE BRIDGES 1ATX 25
REMARK 1 NOELOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ATX 26
REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 1ATX 27
REMARK 1 (NOT USED HERE) 1ATX 28
REMARK 1 HBLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ATX 29
REMARK 1 FOR HYDROGEN BONDS 1ATX 30
REMARK 1 SSLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ATX 31
REMARK 1 FOR DISULPHIDE BRIDGES 1ATX 32
REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS IN THE FORM OF DEGREES 1ATX 33
REMARK 1 AN ALLOWED INTERVAL 1ATX 34
REMARK 1 1ATX 35
REMARK 1 SEVERAL COMPUTATIONAL STEPS WERE USED FOR THE STRUCTURE 1ATX 36
REMARK 1 DETERMINATION OF ATX Ia. THE INITIAL STEPS RESULTED IN THE 1ATX 37
REMARK 1 DEFINITION OF THE ANGLE CONSTRAINTS (SEE H. WIDMER, 1ATX 37
REMARK 1 M. BILLETER AND K. WUTHRICH, PROTEINS, 6, 357 (1989). THE 1ATX 38
REMARK 1 TWO MAJOR STEPS ARE DISTANCE GEOMETRY CALCULATIONS WITH THE 1ATX 39
REMARK 1 PROGRAM DISMAN USING THE DATA LISTED UNDER NOEUPP, ANGLE, 1ATX 40
REMARK 1 HBUPP, HBLOW, SSUPP AND SSLOW, FOLLOWED BY A RESTRAINED 1ATX 41
REMARK 1 ENERGY REFINEMENT WITH THE PROGRAM AMBER WHICH USED ONLY 1ATX 42
REMARK 1 DATA LISTED UNDER NOEUPP AND ANGLE. 1ATX 43
REMARK 2 1ATX 44
REMARK 2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE 1ATX 45
REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE 1ATX 46
REMARK 2 MASTER RECORD. 1ATX 47
REMARK 2 1ATX 48
REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) 1ATX 49
REMARK 2 ------ ----------------------------------------------------- 1ATX 50
REMARK 2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL 1ATX 51
REMARK 2 SHIFT(S), ATOM NAME, CHEMICAL SHIFT(S), ATOM NAME, 1ATX 52
REMARK 2 CHEMICAL SHIFT(S) 1ATX 53
REMARK 2 ('SHIFTS',2X,A4,I4,2X,3(A4,2F6.2,2X)) 1ATX 54
REMARK 2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM 1ATX 55
REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 1ATX 56
REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 1ATX 57
REMARK 2 NAME, J-COUPLING CONSTANT 1ATX 58
REMARK 2 ('JCOUPL',2X,A4,I4,2X,3(A4,1X,A4,F6.2,3X)) 1ATX 59
REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 1ATX 60
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1ATX 61
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 1ATX 62
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1ATX 63
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 1ATX 64
REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 1ATX 65
REMARK 2 HBUPP SIMILAR TO NOEUPP 1ATX 66
REMARK 2 SSUPP SIMILAR TO NOEUPP 1ATX 67
REMARK 2 NOELOW SIMILAR TO NOEUPP, BUT WITH LOWER DISTANCE LIMITS 1ATX 68
REMARK 2 HBLOW SIMILAR TO NOELOW 1ATX 69
REMARK 2 SSLOW SIMILAR TO NOELOW 1ATX 70
REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND 1ATX 71
REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND 1ATX 72
REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X)) 1ATX 73
REMARK 2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS, 1ATX 74
REMARK 2 NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS, 1ATX 75
REMARK 2 NUMBER OF NOEUPP, HBUPP AND SSUPP RECORDS, NUMBER OF 1ATX 76
REMARK 2 NOELOW, HBLOW AND SSLOW RECORDS, NUMBER OF ANGLE 1ATX 77
REMARK 2 RECORDS 1ATX 78
REMARK 2 ('MASTER',4X,7I5) 1ATX 79
REMARK 3 1ATX 80
REMARK 3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS 1ATX 81
REMARK 3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY 1ATX 82
REMARK 3 (1970) VOL. 9, 3471-3479, EXCEPT THAT BACKBONE AMIDE 1ATX 83
REMARK 3 HYDROGENS ARE DENOTED BY HN INSTEAD OF H. THE HYDROGEN ATOM 1ATX 84
REMARK 3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE 1ATX 85
REMARK 3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER 1ATX 86
REMARK 3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES. 1ATX 87
REMARK 3 THEY ARE IDENTICAL WITH THE ATOM NAMES USED IN THE CO- 1ATX 88
REMARK 3 ORDINATE FILE 1ATX. 1ATX 89
REMARK 4 1ATX 90
REMARK 4 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE 1ATX 91
REMARK 4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS 1ATX 92
REMARK 4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983) 1ATX 93
REMARK 4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL 1ATX 94
REMARK 4 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR 1ATX 95
REMARK 4 WHICH NO STEREOSPECIFIC ASSIGNMENTS HAD BEEN OBTAINED. FOR 1ATX 96
REMARK 4 ALL METHYLENE GROUPS, EVEN IN THE CASES OF IDENTICAL SHIFTS, 1ATX 97
REMARK 4 TWO CHEMICAL SHIFTS ARE LISTED FOR THE TWO PROTONS. 1ATX 98
REMARK 4 TWO CHEMICAL SHIFTS ARE ALSO ALWAYS GIVEN FOR THE TWO 1ATX 99
REMARK 4 METHYLS IN THE ISOPROPYL GROUPS. 1ATX 100
REMARK 5 1ATX 101
REMARK 5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE 1ATX 102
REMARK 5 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN 1ATX 103
REMARK 5 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ... 1ATX 104
REMARK 5 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF 1ATX 105
REMARK 5 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS 1ATX 106
REMARK 5 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE 1ATX 107
REMARK 5 HYDROGEN ATOMS ARE ATTACHED. 1ATX 108
REMARK 5 QQG AND QQD DENOTE THE PSEUDO-ATOMS FOR THE 6 HYDROGEN ATOMS 1ATX 109
REMARK 5 OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU, RESPECTIVELY. 1ATX 110
REMARK 5 QR IS THE PSEUDO-ATOM REPLACING THE DELTA AND EPSILON HYDRO- 1ATX 111
REMARK 5 GENS OF THE AROMATIC RINGS OF TYR AND PHE. IF THE DELTA AND 1ATX 112
REMARK 5 EPSILON PROTONS OF THE AROMATIC RINGS OF PHE AND TYR HAVE 1ATX 113
REMARK 5 DIFFERENT CHEMICAL SHIFTS, THE POSITIONS OF THE CARBON ATOMS 1ATX 114
REMARK 5 CG AND CZ, RESPECTIVELY, ARE USED AS PSEUDOATOM POSITIONS. 1ATX 115
REMARK 5 1ATX 116
;
save_