NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type |
|
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30336 |
1cfe   |
4301 | cing | recoord | 2-parsed | STAR | comment |
data_1cfe_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1cfe
_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_1cfe 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1cfe
_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 1cfe "Master copy" parsed_1cfe
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1cfe
_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 1cfe.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1cfe 1
1 1cfe.mr . . DYANA/DIANA 2 distance NOE simple 0 parsed_1cfe 1
1 1cfe.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1cfe 1
1 1cfe.mr . . DYANA/DIANA 4 distance "disulfide bond" simple 0 parsed_1cfe 1
1 1cfe.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1cfe 1
1 1cfe.mr . . DYANA/DIANA 6 distance "disulfide bond" simple 0 parsed_1cfe 1
1 1cfe.mr . . n/a 7 comment "Not applicable" "Not applicable" 0 parsed_1cfe 1
1 1cfe.mr . . DYANA/DIANA 8 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1cfe 1
1 1cfe.mr . . n/a 9 comment "Not applicable" "Not applicable" 0 parsed_1cfe 1
1 1cfe.mr . . "MR format" 10 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1cfe 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_1cfe
_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 PATHOGENESIS-RELATED PROTEIN 08-NOV-96 1CFE
*TITLE P14A, NMR, 20 STRUCTURES
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: PATHOGENESIS-RELATED PROTEIN P14A;
*COMPND 3 CHAIN: NULL;
*COMPND 4 FRAGMENT: RESIDUES 1 - 135;
*COMPND 5 SYNONYM: PATHOGENESIS-RELATED LEAF PROTEIN 6, ETHYLENE
*COMPND 6 INDUCED PROTEIN P1, P14;
*COMPND 7 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: LYCOPERSICON ESCULENTUM;
*SOURCE 3 ORGANISM_COMMON: TOMATO;
*SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI
*KEYWDS PATHOGENESIS-RELATED PROTEIN, PR-1 PROTEINS,
*KEYWDS 2 PLANT DEFENSE
*EXPDTA NMR, 20 STRUCTURES
*AUTHOR C.FERNANDEZ,T.SZYPERSKI,T.BRUYERE,P.RAMAGE,E.MOSINGER,
*AUTHOR 2 K.WUTHRICH
*REVDAT 1 12-NOV-97 1CFE 0
JRNL AUTH C.FERNANDEZ,T.SZYPERSKI,T.BRUYERE,P.RAMAGE,
JRNL AUTH 2 E.MOSINGER,K.WUTHRICH
JRNL TITL NMR SOLUTION STRUCTURE OF THE PATHOGENESIS-RELATED
JRNL TITL 2 PROTEIN P14A
JRNL REF J.MOL.BIOL. V. 266 576 1997
JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 0070
REMARK 1
REMARK 1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION
REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF THE PATHOGENESIS-
REMARK 1 RELATED PROTEIN P14A FROM TOMATO BY NUCLEAR MAGNETIC
REMARK 1 RESONANCE SPECTROSCOPY IN SOLUTION
REMARK 2
REMARK 2 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE
REMARK 2 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS. THEY ARE
REMARK 2 PLACED IN THE CENTER OF THE POSITIONS OF THE HYDROGEN ATOMS
REMARK 2 THEY REPRESENT. QA REPRESENTS THE TWO METHYLENE HYDROGEN
REMARK 2 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ...
REMARK 2 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF
REMARK 2 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS
REMARK 2 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE
REMARK 2 HYDROGEN ATOMS ARE ATTACHED.
REMARK 2 QQG AND QQD DENOTE THE PSEUDO-ATOMS FOR THE 6 HYDROGEN
REMARK 2 ATOMS OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU.
REMARK 2 QR IS THE PSEUDO-ATOM FOR THE DELTA AND EPSILON HYDROGENS
REMARK 2 OF THE AROMATIC RINGS OF TYR AND PHE.
REMARK 2 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983)
REMARK 2 VOL. 169, 949-961)
REMARK 2
REMARK 3 DISTANCE GEOMETRY CALCULATIONS WERE PERFORMED WITH THE
REMARK 3 PROGRAM DIANA (P.GUENTERT, W.BRAUN, K.WUTHRICH, J.MOL.BIOL.
REMARK 3 (1991) VOL. 217, 517-530). FOR THE RESTRAINED ENERGY
REMARK 3 MINIMIZATION THE PROGRAM OPAL (P.LUGINBUHL ET AL.,1996,
REMARK 3 TO BE PUBLISHED) WAS USED. FOR THE PRESENT STRUCTURES
REMARK 3 THE NMR DISTANCE CONSTRAINTS WERE WEIGHTED SUCH THAT A
REMARK 3 VIOLATION OF AN UPPER DISTANCE LIMIT OF 0.1 ANGSTROM
REMARK 3 CORRESPONDS TO AN ENERGY OF KT/2. THE CONSTRAINTS ON
REMARK 3 DIHEDRAL ANGLES RESULTING FROM MEASUREMENTS OF VICINAL
REMARK 3 COUPLING CONSTANTS WERE WEIGHTED SUCH THAT A VIOLATION OF
REMARK 3 2.5 DEGREES CORRESPONDS TO AN ENERGY OF KT/2.
REMARK 3
REMARK 4 NOE UPPER AND LOWER DISTANCE CONSTRAINTS, AND ANGLE
REMARK 4 CONSTRAINTS ARE GIVEN IN THE FORMAT FOR THE PROGRAMS DIANA
REMARK 4 (P. GUNTERT, W. BRAUN, AND K. WUTHRICH (1991) J. MOL. BIOL.
REMARK 4 VOL. 217, 517-530) AND HABAS (P. GUNTERT, W. BRAUN
REMARK 4 M. BILLETER, AND K. WUTHRICH (1989) J. AM. CHEM. SOC.
REMARK 4 VOL. 111, 3997-4004)
REMARK 4
REMARK 5 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES IN ANGSTROMS
REMARK 5 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS
REMARK 5 NOELOW LOWER LIMITS FOR INTERATOMIC DISTANCES IN ANGSTROMS
REMARK 5 USED TO CONSTRAINTS THE ATOMS INVOLVED IN DISULFIDE
REMARK 5 BONDS
REMARK 5 ANGCON ANGLE CONSTRAINTS IN HABAS FORMAT
REMARK 5
REMARK 6 RECORD CONTENTS:
REMARK 6 NOEUPP FIRST RESIDUE NUMBER, FIRST RESIDUE NAME, FIRST ATOM
REMARK 6 NAME, SECOND RESIDUE NUMBER, SECOND RESIDUE NAME,
REMARK 6 SECOND ATOM NAME, UPPER DISTANCE LIMIT IN ANGSTROM
REMARK 6 NOELOW FIRST RESIDUE NUMBER, FIRST RESIDUE NAME, FIRST ATOM
REMARK 6 NAME, SECOND RESIDUE NUMBER, SECOND RESIDUE NAME,
REMARK 6 SECOND ATOM NAME, LOWER DISTANCE LIMIT IN ANGSTROM
REMARK 6 ANGCON RESIDUE NUMBER, RESIDUE NAME, DIHEDRAL ANGLE, DIHEDRAL
REMARK 6 ANGLE CONSTRAINT IN DEGREES
REMARK 6
NOEUPP
NOEUPP UPPER LIMIT CONSTRAINTS
NOEUPP
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save_
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