NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type |
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37291 |
1pba   |
cing | 2-parsed | STAR | comment |
data_1pba_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1pba
_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_1pba 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1pba
_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 1pba "Master copy" parsed_1pba
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1pba
_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 1pba.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1pba 1
1 1pba.mr . . "MR format" 2 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1pba 1
1 1pba.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1pba 1
1 1pba.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1pba 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_1pba
_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 HYDROLASE(C-TERMINAL PEPTIDASE) 18-NOV-91 1PBA
*COMPND PROCARBOXYPEPTIDASE B (E.C.3.4.17.2) (ACTIVATION DOMAIN)
*COMPND 2 (NMR, 19 STRUCTURES)
*SOURCE PORCINE (SUS SCROFA) PANCREAS
*AUTHOR J.VENDRELL,G.WIDER,M.BILLETER,F.X.AVILES,K.WUTHRICH
*REVDAT 1 31-OCT-93 1PBA 0
HEADER NMR DATA FOR 1ADB 14-OCT-91 ADB. ADB. 3
COMPND ACTIVATION DOMAIN OF PROCARBOXYPEPTIDASE B 1ADB 4
SOURCE PORCINE 1ADB 5
AUTHOR J.VENDRELL,G.WIDER,M.BILLETER,F.X.AVILES,K.WUTHRICH 1ADB 6
COORDS 1ADB ADB. 6
REMARK 1 1ADB 8
REMARK 1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION 1ADB 9
REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF THE ACTIVATION DOMAIN 1ADB 10
REMARK 1 OF PROCARBOXYPEPTIDASE B BY NUCLEAR MAGNETIC RESONANCE IN 1ADB 11
REMARK 1 SOLUTION. THE DIFFERENT KINDS OF DATA TOGETHER WITH THE 1ADB 12
REMARK 1 CORRESPONDING RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING 1ADB 13
REMARK 1 TABLE. SEE REMARK 2 FOR THE DETAILS. 1ADB 14
REMARK 1 1ADB 15
REMARK 1 RECORD CONTENT UNIT 1ADB 16
REMARK 1 ------ ------------------------------------------- --------- 1ADB 17
REMARK 1 SHIFTS CHEMICAL SHIFTS OF THE ASSIGNED PROTONS PPM 1ADB 18
REMARK 1 JCOUPL VICINAL 1H-1H SCALAR COUPLING CONSTANTS HERTZ 1ADB 19
REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ADB 20
REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 1ADB 21
REMARK 1 HBUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ADB 22
REMARK 1 FOR HYDROGEN BONDS 1ADB 23
REMARK 1 SSUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ADB 24
REMARK 1 FOR DISULPHIDE BRIDGES 1ADB 25
REMARK 1 NOELOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ADB 26
REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 1ADB 27
REMARK 1 (NOT USED HERE) 1ADB 28
REMARK 1 HBLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ADB 29
REMARK 1 FOR HYDROGEN BONDS 1ADB 30
REMARK 1 SSLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1ADB 31
REMARK 1 FOR DISULPHIDE BRIDGES 1ADB 32
REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS IN THE FORM OF DEGREES 1ADB 33
REMARK 1 AN ALLOWED INTERVAL 1ADB 34
REMARK 1 1ADB 35
REMARK 1 ALL EXPERIMENTAL INPUT DATA (EXCEPT THE AMINO ACID SEQUENCE) 1ADB 36
REMARK 1 FOR THE DISTANCE GEOMETRY CALCULATIONS WITH THE PROGRAM 1ADB 37
REMARK 1 DISMAN AND REFINEMENT WITH AMBER IS GIVEN IN THE RECORDS 1ADB 38
REMARK 1 NOEUPP, HBUPP, SSUPP, HBLOW,SSLOW AND ANGLE. 1ADB 39
REMARK 2 1ADB 40
REMARK 2 1ADB 41
REMARK 2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE 1ADB 42
REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE 1ADB 43
REMARK 2 MASTER RECORD. 1ADB 44
REMARK 2 1ADB 45
REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) 1ADB 46
REMARK 2 ------ ----------------------------------------------------- 1ADB 47
REMARK 2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL 1ADB 48
REMARK 2 SHIFT(S), ATOM NAME, CHEMICAL SHIFT(S), ATOM NAME, 1ADB 49
REMARK 2 CHEMICAL SHIFT(S) 1ADB 50
REMARK 2 ('SHIFTS',2X,A4,I4,2X,3(A4,2F6.2,2X)) 1ADB 51
REMARK 2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM 1ADB 52
REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 1ADB 53
REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM 1ADB 54
REMARK 2 NAME, J-COUPLING CONSTANT 1ADB 55
REMARK 2 ('JCOUPL',2X,A4,I4,2X,3(A4,1X,A4,F6.2,3X)) 1ADB 56
REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 1ADB 57
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1ADB 58
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 1ADB 59
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1ADB 60
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 1ADB 61
REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 1ADB 62
REMARK 2 HBUPP SIMILAR TO NOEUPP 1ADB 63
REMARK 2 SSUPP SIMILAR TO NOEUPP 1ADB 64
REMARK 2 NOELOW SIMILAR TO NOEUPP, BUT WITH LOWER DISTANCE LIMITS 1ADB 65
REMARK 2 HBLOW SIMILAR TO NOELOW 1ADB 66
REMARK 2 SSLOW SIMILAR TO NOELOW 1ADB 67
REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND 1ADB 68
REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND 1ADB 69
REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X)) 1ADB 70
REMARK 2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS, 1ADB 71
REMARK 2 NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS, 1ADB 72
REMARK 2 NUMBER OF NOEUPP, HBUPP AND SSUPP RECORDS, NUMBER OF 1ADB 73
REMARK 2 NOELOW, HBLOW AND SSLOW RECORDS, NUMBER OF ANGLE 1ADB 74
REMARK 2 RECORDS 1ADB 75
REMARK 2 ('MASTER',4X,7I5) 1ADB 76
REMARK 3 1ADB 77
REMARK 3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS 1ADB 78
REMARK 3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY 1ADB 79
REMARK 3 (1970) VOL. 9, 3471-3479, EXCEPT THAT BACKBONE AMIDE 1ADB 80
REMARK 3 HYDROGENS ARE DENOTED BY HN INSTEAD OF H. THE HYDROGEN ATOM 1ADB 81
REMARK 3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE 1ADB 82
REMARK 3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER 1ADB 83
REMARK 3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES. 1ADB 84
REMARK 3 THEY ARE IDENTICAL WITH THE ATOM NAMES USED IN THE CO- 1ADB 85
REMARK 3 ORDINATE FILE 1ADB. 1ADB 86
REMARK 4 1ADB 87
REMARK 4 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE 1ADB 88
REMARK 4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS 1ADB 89
REMARK 4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983) 1ADB 90
REMARK 4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL 1ADB 91
REMARK 4 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR 1ADB 92
REMARK 4 WHICH NO STEREOSPECIFIC ASSIGNMENTS HAD BEEN OBTAINED. 1ADB 93
REMARK 4 FOR ALL METHYLENE GROUPS, EVEN IN CASE OF IDENTICAL SHIFTS, 1ADB 94
REMARK 4 TWO CHEMICAL SHIFTS ARE LISTED FOR THE TWO PROTONS. 1ADB 95
REMARK 4 TWO CHEMICAL SHIFTS ARE ALSO ALWAYS GIVEN FOR THE TWO 1ADB 96
REMARK 4 METHYLS IN THE ISOPROPYL GROUPS. 1ADB 97
REMARK 5 1ADB 98
REMARK 5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE 1ADB 99
REMARK 5 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN 1ADB 100
REMARK 5 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ... 1ADB 101
REMARK 5 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF 1ADB 102
REMARK 5 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS 1ADB 103
REMARK 5 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE 1ADB 104
REMARK 5 HYDROGEN ATOMS ARE ATTACHED. 1ADB 105
REMARK 5 QQG AND QQD DENOTE THE PSEUDO-ATOMS FOR THE 6 HYDROGEN 1ADB 106
REMARK 5 ATOMS OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU, RESPEC- 1ADB 107
REMARK 5 TIVELY. QR IS THE PSEUDO-ATOM FOR THE DELTA AND EPSILON 1ADB 108
REMARK 5 HYDROGENS OF THE AROMATIC RINGS OF TYR AND PHE. IN THE CASE 1ADB 109
REMARK 5 THE DELTA AND EPSILON PROTONS OF THE AROMATIC RINGS 1ADB 110
REMARK 5 ARE DEGENERATE, THE CHEMICAL SHIFTS ARE LISTED UNDER CG 1ADB 111
REMARK 5 AND CZ, RESPECTIVELY. 1ADB 112
REMARK 5 1ADB 113
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save_
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