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 | subtype |
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29493 |
1axj   |
cing | 2-parsed | STAR | entry | full |
data_1axj_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1axj
_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_1axj 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1axj
_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 1axj "Master copy" parsed_1axj
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1axj
_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 1axj.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1axj 1
1 1axj.mr . . "MR format" 2 "stereospecific assignment" "Not applicable" "Not applicable" 0 parsed_1axj 1
1 1axj.mr . . n/a 3 "chemical shift" "Not applicable" "format 3" 0 parsed_1axj 1
1 1axj.mr . . "MR format" 4 "coupling constant" "Not applicable" "Not applicable" 0 parsed_1axj 1
1 1axj.mr . . "MR format" 5 distance NOE simple 0 parsed_1axj 1
1 1axj.mr . . "MR format" 6 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1axj 1
1 1axj.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1axj 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_1axj
_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 BINDING PROTEIN 16-OCT-97 1AXJ
*TITLE FMN-BINDING PROTEIN FROM DESULFOVIBRIO VULGARIS
*TITLE 2 (MIYAZAKI F), NMR, 20 STRUCTURES
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: FMN-BINDING PROTEIN;
*COMPND 3 CHAIN: NULL;
*COMPND 4 ENGINEERED: YES;
*COMPND 5 BIOLOGICAL_UNIT: MONOMER
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: DESULFOVIBRIO VULGARIS;
*SOURCE 3 STRAIN: MIYAZAKI F;
*SOURCE 4 CELLULAR_LOCATION: CYTOPLASM;
*SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE 6 EXPRESSION_SYSTEM_STRAIN: JM109;
*SOURCE 7 EXPRESSION_SYSTEM_CELLULAR_LOCATION: CYTOPLASM;
*SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PMKBT-100
*KEYWDS FMN-BINDING PROTEIN, BINDING PROTEIN
*EXPDTA NMR, 20 STRUCTURES
*AUTHOR E.LIEPINSH,G.OTTING
*REVDAT 1 14-JAN-98 1AXJ 0
HEADER NMR DATA FOR FMN-BINDING PROTEIN 16-APRIL-1997 4
COMPND FMN-BINDING PROTEIN 5
SOURCE DESULFOVIBRIO VULGARIS (MIYAZAKI F) 6
AUTHOR E.LIEPINSH,G.OTTING 7
JRNL AUTH E.LIEPINSH,M.KITAMURA,T.MURAKAMI,T.NAKAYA,G.OTTING
JRNL TITL PATHWAY OF CHYMOTRYPSIN EVOLUTION SUGGESTED BY THE
JRNL TITL 2 STRUCTURE OF THE FMN-BINDING PROTEIN FROM
JRNL TITL 3 DESULFOVIBRIO VULGARIS (MIYAZAKI F)
JRNL REF NAT.STRUCT.BIOL. V. 4 975 1997
REMARK 1 13
REMARK 1 THIS FILE CONTAINS THE CHEMICAL SHIFTS, COUPLING CONSTANTS, 14
REMARK 1 DISTANCE AND DIHEDRAL ANGLE CONSTRAINTS USED IN THE 15
REMARK 1 DETERMINATION OF THE NMR STRUCTURE OF THE FMN-BINDING 16
REMARK 1 PROTEIN. THE DATA WERE RECORDED AT PH 6.8, 36 DEGREES 17
REMARK 1 CENTIGRADE. 18
REMARK 1 19
REMARK 1 RECORD CONTENT UNIT 20
REMARK 1 ------ ------------------------------------------- --------- 21
REMARK 1 STEREO STEREO-SPECIFIC RESONANCE ASSIGNMENTS. THE 22
REMARK 1 PART OF THE ATOM NAME COMMON TO THE STEREO- 23
REMARK 1 SPECIFICALLY ASSIGNED ATOM PAIRS IS GIVEN, 24
REMARK 1 E.G. HB FOR HB2 AND HB3. 25
REMARK 1 SHIFTS CHEMICAL SHIFTS OF THE ASSIGNED ATOMS PPM 26
REMARK 1 JCOUPL VICINAL SCALAR COUPLING CONSTANTS HERTZ 27
REMARK 1 DETERMINED FOR 1H-1H COUPLINGS 28
REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 29
REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 30
REMARK 1 AND HYDROGEN BONDS 31
REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS IN THE FORM OF DEGREES 32
REMARK 1 AN ALLOWED INTERVAL 33
REMARK 2 34
REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE 35
REMARK 2 MASTER RECORD: 36
REMARK 2 37
REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) 38
REMARK 2 ------ ----------------------------------------------------- 39
REMARK 2 STEREO RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, ATOM NAME, 40
REMARK 2 ATOM NAME 41
REMARK 2 ('STEREO',2X,A4,I4,3(1X,A3)) 42
REMARK 2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL 43
REMARK 2 SHIFT, ATOM NAME, CHEMICAL SHIFT, ATOM NAME, CHEMICAL 44
REMARK 2 SHIFT, ATOM NAME, CHEMICAL SHIFT 45
REMARK 2 ('SHIFTS',2X,A4,I4,2X,3(A4,1X,F6.2,3X),A4,1X,F6.2) 46
REMARK 2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM 47
REMARK 2 NAME, J-COUPLING CONSTANT, UNCERTAINTY OF J-COUPLING 48
REMARK 2 CONSTANT, FIRST AND SECOND ATOM NAME, J-COUPLING 49
REMARK 2 CONSTANT, UNCERTAINTY OF J-COUPLING CONSTANT 50
REMARK 2 ('JCOUPL',2X,A4,I4,2X,2(A4,1X,A4,2F6.2,3X)) 51
REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 52
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 53
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 54
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 55
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 56
REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 57
REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND 58
REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND 59
REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X)) 60
REMARK 2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF STEREO RECORDS, 61
REMARK 2 NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS, 62
REMARK 2 NUMBER OF NOEUPP RECORDS, NUMBER OF ANGLE RECORDS 63
REMARK 2 ('MASTER',4X,6I5) 64
REMARK 3 65
REMARK 3 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE 66
REMARK 3 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS 67
REMARK 3 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983) 68
REMARK 3 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL 69
REMARK 3 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR 70
REMARK 3 WHICH NO INDIVIDUAL ASSIGNMENTS HAD BEEN OBTAINED. 71
REMARK 4 72
REMARK 4 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE 73
REMARK 4 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN 74
REMARK 4 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ... 75
REMARK 4 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF 76
REMARK 4 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS 77
REMARK 4 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE 78
REMARK 4 HYDROGEN ATOMS ARE ATTACHED. QQG AND QQD DENOTE THE PSEUDO- 79
REMARK 4 ATOMS FOR THE 6 HYDROGEN ATOMS OF THE ISOPROPYL METHYL 80
REMARK 4 GROUPS OF VAL AND LEU, RESPECTIVELY. QQH DENOTES THE 81
REMARK 4 PSEUDOATOM FOR THE 4 HYDROGEN ATOMS 1HH1, 2HH1, 1HH2 AND 82
REMARK 4 2HH2 OF ARG. 83
REMARK 4 THE DELTA AND EPSILON HYDROGENS OF THE AROMATIC RINGS OF 84
REMARK 4 TYR AND PHE ARE NAMED QD and QE, RESPECTIVELY, IF THEY ARE 85
REMARK 4 PAIRWISE DEGENERATE, E.G. BECAUSE OF RING ROTATION. 86
;
save_
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