NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype |
|
|
36580 |
1ntx   |
132 | cing | 2-parsed | STAR | entry | full |
data_1ntx_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1ntx
_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_1ntx 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1ntx
_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 1ntx "Master copy" parsed_1ntx
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1ntx
_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 1ntx.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1ntx 1
1 1ntx.mr . . n/a 2 "chemical shift" "Not applicable" "format 3" 0 parsed_1ntx 1
1 1ntx.mr . . "MR format" 3 "coupling constant" "Not applicable" "Not applicable" 0 parsed_1ntx 1
1 1ntx.mr . . "MR format" 4 distance NOE simple 0 parsed_1ntx 1
1 1ntx.mr . . "MR format" 5 distance "disulfide bond" simple 0 parsed_1ntx 1
1 1ntx.mr . . "MR format" 6 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1ntx 1
1 1ntx.mr . . n/a 7 comment "Not applicable" "Not applicable" 0 parsed_1ntx 1
1 1ntx.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1ntx 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_1ntx
_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 NEUROTOXIN 30-APR-92 1NTX
*COMPND ALPHA-NEUROTOXIN (NMR, 20 STRUCTURES)
*SOURCE BLACK MAMBA (DENDROASPIS POLYLEPIS POLYLEPIS)
*AUTHOR L.R.BROWN,K.WUTHRICH
*REVDAT 1 31-JAN-94 1NTX 0
REMARK 1 1NTX 8
REMARK 1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION 1NTX 9
REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF THE ALPHA-NEUROTOXIN 1NTX 10
REMARK 1 BY NUCLEAR MAGNETIC RESONANCE IN SOLUTION. 1NTX 11
REMARK 1 THE DIFFERENT KINDS OF DATA TOGETHER WITH THE CORRESPONDING 1NTX 12
REMARK 1 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. SEE 1NTX 13
REMARK 1 REMARK 2 FOR THE DETAILS. 1NTX 14
REMARK 1 1NTX 15
REMARK 1 RECORD CONTENT UNIT 1NTX 16
REMARK 1 ------ ------------------------------------------- --------- 1NTX 17
REMARK 1 SHIFTS CHEMICAL SHIFTS OF THE ASSIGNED PROTONS PPM 1NTX 18
REMARK 1 JCOUPL VICINAL 1H-1H SCALAR COUPLING CONSTANTS HERTZ 1NTX 19
REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1NTX 20
REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 1NTX 21
REMARK 1 SSUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1NTX 24
REMARK 1 FOR DISULPHIDE BRIDGES 1NTX 25
REMARK 1 SSLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1NTX 31
REMARK 1 FOR DISULPHIDE BRIDGES 1NTX 32
REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS IN THE FORM OF DEGREES 1NTX 33
REMARK 1 AN ALLOWED INTERVAL 1NTX 34
REMARK 1 1NTX 35
REMARK 1 ALL EXPERIMENTAL INPUT DATA (EXCEPT THE AMINO ACID SEQUENCE) 1NTX 36
REMARK 1 FOR THE DISTANCE GEOMETRY CALCULATIONS WITH THE PROGRAM 1NTX 37
REMARK 1 DIANA AND REFINEMENT WITH AMBER IS GIVEN IN THE RECORDS 1NTX 38
REMARK 1 NOEUPP,SSUPP,SSLOW AND ANGLE. 1NTX 39
REMARK 2 1NTX 40
REMARK 2 1NTX 41
REMARK 2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE 1NTX 42
REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE 1NTX 43
REMARK 2 MASTER RECORD. 1NTX 44
REMARK 2 1NTX 45
REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) 1NTX 46
REMARK 2 ------ ----------------------------------------------------- 1NTX 47
REMARK 2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL 1NTX 48
REMARK 2 SHIFT(S), ATOM NAME, CHEMICAL SHIFT(S), ATOM NAME, 1NTX 49
REMARK 2 CHEMICAL SHIFT(S) 1NTX 50
REMARK 2 ('SHIFTS',2X,A4,I4,2X,3(A4,2F6.2,2X)) 1NTX 51
REMARK 2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM 1NTX 52
REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 1NTX 53
REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 1NTX 54
REMARK 2 NAME, J-COUPLING CONSTANT 1NTX 55
REMARK 2 ('JCOUPL',2X,A4,I4,2X,3(A4,1X,A4,F6.2,3X)) 1NTX 56
REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 1NTX 57
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1NTX 58
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 1NTX 59
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1NTX 60
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 1NTX 61
REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 1NTX 62
REMARK 2 SSUPP SIMILAR TO NOEUPP 1NTX 64
REMARK 2 SSLOW SIMILAR TO NOELOW 1NTX 67
REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND 1NTX 68
REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND 1NTX 69
REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X)) 1NTX 70
REMARK 2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS, 1NTX 71
REMARK 2 NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS, 1NTX 72
REMARK 2 NUMBER OF NOEUPP, HBUPP AND SSUPP RECORDS, NUMBER OF 1NTX 73
REMARK 2 NOELOW, HBLOW AND SSLOW RECORDS, NUMBER OF ANGLE 1NTX 74
REMARK 2 RECORDS 1NTX 75
REMARK 2 ('MASTER',4X,7I5) 1NTX 76
REMARK 3 1NTX 77
REMARK 3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS 1NTX 78
REMARK 3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY 1NTX 79
REMARK 3 (1970) VOL. 9, 3471-3479, EXCEPT THAT BACKBONE AMIDE 1NTX 80
REMARK 3 HYDROGENS ARE DENOTED BY HN INSTEAD OF H. THE HYDROGEN ATOM 1NTX 81
REMARK 3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE 1NTX 82
REMARK 3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER 1NTX 83
REMARK 3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES. 1NTX 84
REMARK 3 THEY ARE IDENTICAL WITH THE ATOM NAMES USED IN THE CO- 1NTX 85
REMARK 3 ORDINATE FILE 1NTX. 1NTX 86
REMARK 4 1NTX 87
REMARK 4 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE 1NTX 88
REMARK 4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS 1NTX 89
REMARK 4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983) 1NTX 90
REMARK 4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL 1NTX 91
REMARK 4 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR 1NTX 92
REMARK 4 WHICH NO STEREOSPECIFIC ASSIGNMENTS HAD BEEN OBTAINED. 1NTX 93
REMARK 4 FOR ALL METHYLENE GROUPS, EVEN IN CASE OF IDENTICAL SHIFTS, 1NTX 94
REMARK 4 TWO CHEMICAL SHIFTS ARE LISTED FOR THE TWO PROTONS. 1NTX 95
REMARK 4 TWO CHEMICAL SHIFTS ARE ALSO ALWAYS GIVEN FOR THE TWO 1NTX 96
REMARK 4 METHYLS IN THE ISOPROPYL GROUPS. 1NTX 97
REMARK 5 1NTX 98
REMARK 5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE 1NTX 99
REMARK 5 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN 1NTX 100
REMARK 5 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ... 1NTX 101
REMARK 5 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF 1NTX 102
REMARK 5 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS 1NTX 103
REMARK 5 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE 1NTX 104
REMARK 5 HYDROGEN ATOMS ARE ATTACHED. 1NTX 105
REMARK 5 QQG AND QQD DENOTE THE PSEUDO-ATOMS FOR THE 6 HYDROGEN 1NTX 106
REMARK 5 ATOMS OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU, RESPEC- 1NTX 107
REMARK 5 TIVELY. QR IS THE PSEUDO-ATOM FOR THE DELTA AND EPSILON 1NTX 108
REMARK 5 HYDROGENS OF THE AROMATIC RINGS OF TYR AND PHE. WHERE THE 1NTX 109
REMARK 5 DELTA AND EPSILON HYDROGENS OF THE AROMATIC RINGS HAVE BEEN 1NTX 110
REMARK 5 INDIVIDUALLY IDENTIFIED BUT ARE DEGENERATE IN THE ONE AND 1NTX 111
REMARK 5 TWO POSITIONS, THE CHEMICAL SHIFTS WERE LISTED UNDER CG AND 1NTX 112
REMARK 5 CZ RESPECTIVELY. 1NTX 113
REMARK 5 1NTX 113
;
save_
save_MR_file_comment_7
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1ntx
_Org_constr_file_comment.ID 2
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 7
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
MASTER 0 0 132 49 343 8 93 1NTX 633
END 1NTX 634
;
save_
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