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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|
31643 |
1erc   |
cing | 2-parsed | STAR | comment |
data_1erc_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1erc
_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_1erc 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1erc
_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 1erc "Master copy" parsed_1erc
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1erc
_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 1erc.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1erc 1
1 1erc.mr . . n/a 2 "chemical shift" "Not applicable" "format 3" 0 parsed_1erc 1
1 1erc.mr . . "MR format" 3 "coupling constant" "Not applicable" "Not applicable" 0 parsed_1erc 1
1 1erc.mr . . "MR format" 4 distance NOE simple 0 parsed_1erc 1
1 1erc.mr . . "MR format" 5 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1erc 1
1 1erc.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_1erc 1
1 1erc.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1erc 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_1erc
_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 PHEROMONE 14-FEB-94 1ERC
*COMPND PHEROMONE ER-1 (NMR, 20 STRUCTURES)
*SOURCE (EUPLOTES RAIKOVI)
*AUTHOR S.MRONGA,P.LUGINBUHL,L.R.BROWN,C.ORTENZI,P.LUPORINI,
*AUTHOR 2 R.A.BRADSHAW,K.WUTHRICH
*REVDAT 1 15-OCT-94 1ERC 0
HEADER PHEROMONE 10-FEB-94 1ER1
COMPND PHEROMONE ER-1 (NMR, 20 STRUCTURES)
SOURCE (EUPLOTES RAIKOVI)
COORDS 1ER1
REMARK 1
REMARK 1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION
REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF THE MATING PHEROMONE
REMARK 1 ER-1 BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY IN SOLUTION.
REMARK 1 THE DIFFERENT KINDS OF DATA, TOGETHER WITH THE CORRESPONDING
REMARK 1 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. SEE
REMARK 1 REMARK 2 FOR THE DETAILS.
REMARK 1
REMARK 1 RECORD CONTENT UNIT
REMARK 1 ------ ------------------------------------------- ---------
REMARK 1 SHIFTS CHEMICAL SHIFTS OF THE ASSIGNED PROTONS PPM
REMARK 1 JCOUPL VICINAL 1H-1H SCALAR COUPLING CONSTANTS HERTZ
REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS
REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS
REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS IN THE FORM OF DEGREES
REMARK 1 AN ALLOWED INTERVAL
REMARK 1
REMARK 1 ALL EXPERIMENTAL INPUT DATA (EXCEPT FOR THE AMINO ACID
REMARK 1 SEQUENCE) FOR THE FINAL REFINEMENT WITH OPAL IS GIVEN
REMARK 1 IN THE RECORDS NOEUPP, AND ANGLE. COUPLING CONSTANS AND
REMARK 1 ANGLE CONSTRAINTS THAT WERE NOT USED IN THE REFINEMENT
REMARK 1 ARE NOT LISTED.
REMARK 2
REMARK 2
REMARK 2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE
REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS.
REMARK 2
REMARK 2 RECORD CONTENTS (FORTRAN FORMAT)
REMARK 2 ------ -----------------------------------------------------
REMARK 2 SHIFTS RESIDUE NAME, RESIDUE NUMBER, ATOM NAME, CHEMICAL
REMARK 2 SHIFT(S), ATOM NAME, CHEMICAL SHIFT(S), ATOM NAME,
REMARK 2 CHEMICAL SHIFT(S)
REMARK 2 ('SHIFTS',2X,A4,I4,2X,3(A4,2F6.2,2X))
REMARK 2 JCOUPL RESIDUE NAME, RESIDUE NUMBER, FIRST AND SECOND ATOM
REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM
REMARK 2 NAME, J-COUPLING CONSTANT, FIRST AND SECOND ATOM
REMARK 2 NAME, J-COUPLING CONSTANT
REMARK 2 ('JCOUPL',2X,A4,I4,2X,3(A4,1X,A4,F6.2,3X))
REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER,
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM
REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER,
REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT
REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X))
REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND
REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND
REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X))
REMARK 3
REMARK 3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS
REMARK 3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY
REMARK 3 (1970) VOL. 9, 3471-3479, EXCEPT THAT BACKBONE AMIDE
REMARK 3 HYDROGENS ARE DENOTED BY HN INSTEAD OF H. THE HYDROGEN ATOM
REMARK 3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE
REMARK 3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER
REMARK 3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES.
REMARK 4
REMARK 4 PSEUDO-ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE
REMARK 4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS
REMARK 4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983)
REMARK 4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL
REMARK 4 GROUPS, AND THOSE GROUPS OF PROCHIRAL HYDROGEN ATOMS FOR
REMARK 4 WHICH NO STEREOSPECIFIC ASSIGNMENTS HAD BEEN OBTAINED.
REMARK 4 FOR ALL METHYLENE GROUPS, EVEN IN CASE OF IDENTICAL SHIFTS,
REMARK 4 TWO CHEMICAL SHIFTS ARE LISTED FOR THE TWO PROTONS.
REMARK 4 TWO CHEMICAL SHIFTS ARE ALSO ALWAYS GIVEN FOR THE TWO
REMARK 4 METHYLS IN THE ISOPROPYL GROUPS.
REMARK 5
REMARK 5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO-ATOMS ARE
REMARK 5 AS FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN
REMARK 5 ATOMS OF GLY. QB, QG, ... REPRESENT BETA, GAMMA, ...
REMARK 5 METHYLENE OR METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF
REMARK 5 BRANCHES IN THE SIDE CHAINS THE NUMBERS OF THE PSEUDO-ATOMS
REMARK 5 ARE THE SAME AS THE NUMBERS OF THE CARBONS TO WHICH THE
REMARK 5 HYDROGEN ATOMS ARE ATTACHED.
REMARK 5 QQG AND QQD DENOTE THE PSEUDO-ATOMS FOR THE 6 HYDROGEN
REMARK 5 ATOMS OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU, RESPEC-
REMARK 5 TIVELY. QR IS THE PSEUDO-ATOM FOR THE DELTA AND EPSILON
REMARK 5 HYDROGENS OF THE AROMATIC RINGS OF TYR AND PHE. WHERE THE
REMARK 5 DELTA AND EPSILON HYDROGENS OF THE AROMATIC RINGS HAVE BEEN
REMARK 5 INDIVIDUALLY IDENTIFIED BUT ARE DEGENERATE IN THE ONE AND
REMARK 5 TWO POSITIONS, THE CHEMICAL SHIFTS WERE LISTED UNDER CG AND
REMARK 5 CZ RESPECTIVELY.
;
save_
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