NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype |
|
|
30493 |
1cnp   |
4430 | cing | 2-parsed | STAR | entry | full |
data_1cnp_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1cnp
_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_1cnp 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1cnp
_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 1cnp "Master copy" parsed_1cnp
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1cnp
_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 1cnp.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1cnp 1
1 1cnp.mr . . "MR format" 2 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1cnp 1
1 1cnp.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1cnp 1
1 1cnp.mr . . "MR format" 4 distance "general distance" simple 0 parsed_1cnp 1
1 1cnp.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1cnp 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_1cnp
_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 CALCIUM-BINDING PROTEIN 31-AUG-95 1CNP
*TITLE THE STRUCTURE OF CALCYCLIN REVEALS A NOVEL HOMODIMERIC FOLD
*TITLE 2 FOR S100 CA2+-BINDING PROTEINS, NMR, 22 STRUCTURES
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: CALCYCLIN (RABBIT, APO);
*COMPND 3 CHAIN: A, B;
*COMPND 4 SYNONYM: 2A9, CACY, S100A6, PRA;
*COMPND 5 OTHER_DETAILS: PH 7.0, 300 K
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: ORYCTOLAGUS CUNICULUS;
*SOURCE 3 ORGANISM_COMMON: RABBIT;
*SOURCE 4 ORGAN: LUNG
*KEYWDS EF-HAND, CALCIUM-BINDING PROTEIN, S-100 PROTEIN
*EXPDTA NMR, 22 STRUCTURES
*AUTHOR B.C.M.POTTS,J.SMITH,M.AKKE,T.J.MACKE,K.OKAZAKI,H.HIDAKA,
*AUTHOR 2 D.A.CASE,W.J.CHAZIN
*REVDAT 1 14-OCT-96 1CNP 0
AUTHOR B.C.M.POTTS,W.J.CHAZIN
REVDAT
REMARK 2
REMARK 2 HYDROGEN ATOMS IN THIS RESTRAINT SET HAVE BEEN GIVEN
REMARK 2 NAMES CONSISTENT WITH THE RECOMMENDATIONS OF THE IUPAC-IUB
REMARK 2 COMMISSION ON BIOCHEMICAL NOMENCLATURE (SEE, E.G., J.MOL.
REMARK 2 BIOL. 52, 1 (1970)).
REMARK 2
REMARK 3
REMARK 3 APO CALCYCLIN NMR RESTRAINTS USED IN STRUCTURE
REMARK 3 DETERMINATION. COMPLETE LIST OF NOE AND DIHEDRAL ANGLE
REMARK 3 RESTRAINTS.
REMARK 3
REMARK 3 DIHEDRAL ANGLE RESTRAINTS--
REMARK 3 FOR EACH SUBUNIT:
REMARK 3 LOOSE BACKBONE DIHEDRAL ANGLE RESTRAINTS WERE IMPOSED
REMARK 3 FOR 50 RESIDUES WITHIN ELEMENTS OF SECONDARY STRUCTURE.
REMARK 3 NEGATIVE PHI VALUES WERE IMPOSED FOR 6 OTHER RESIDUES
REMARK 3 ON THE BASIS OF THE RATIO OF THE INTRARESIDUE TO SEQUENTIAL
REMARK 3 AMIDE PROTON-ALPHA PROTON NOES BEING > 1
REMARK 3
REMARK 3 TABLE OF DIHEDRAL ANGLE RESTRAINT BOUNDS
REMARK 3 -------------------------------------------------------
;
save_
save_MR_file_comment_3
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1cnp
_Org_constr_file_comment.ID 2
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 3
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
REMARK 3
REMARK 3
REMARK 3
REMARK 3 NOE DERIVED DISTANCE UPPER BOUND RESTRAINTS--
REMARK 3 THE COMPLETE SET OF DISTANCE UPPER-BOUNDS DERIVED FROM NOES
REMARK 3 FOR APO CALCYCLIN ARE GIVEN BELOW.
REMARK 3 THESE ARE THE "RAW" CONSTRAINTS WITHOUT ANY CORRECTIONS
REMARK 3 APPLIED TO BOUNDS INVOLVING NON-STEREO-SPECIFICALLY
REMARK 3 ASSIGNED PROTONS.
REMARK 3 THE BOUNDS ARE DERIVED DIFFERENTLY FOR *DISGEO* AND *AMBER
REMARK 3 CALCULATIONS, DEPENDING ON THE TREATMENT OF NON-STEREO-
REMARK 3 SPECIFICALLY ASSIGNED PROTONS.
REMARK 3
REMARK 3 RESTRAINTS EXACTLY AS WOULD BE USED FOR *DISGEO* AND
REMARK 3 *AMBER* CALCULATIONS MAY BE OBTAINED VIA EMAIL FROM THE
REMARK 3 AUTHORS: CHAZIN@SCRIPPS.EDU
REMARK 3
REMARK 3 *DISGEO*- A MIXED PSEUDO-ATOM/ALL-ATOM REPRESENTATION WAS
REMARK 3 USED IN WHICH ALL ALPHA, BETA, GAMMA, AND DELTA
REMARK 3 METHYLENE PROTONS ARE REPRESENTED BY EITHER PROTON OR
REMARK 3 PSEUDO-ATOM POINTS.
REMARK 3
REMARK 3 *AMBER*- ALL-ATOM STRUCTURES WERE USED. (R**-6) DISTANCE
REMARK 3 WEIGHTING WAS USED FOR ALL NON-STEREO-SPECIFICALLY
REMARK 3 ASSIGNED DIASTEREOTOPIC PROTONS, INCLUDING METHYL
REMARK 3 GROUPS. AMBIGUOUS NOE RESTRAINTS (CHEMICAL-SHIFT
REMARK 3 DEGENERATE VAL AND LEU METHYLS, OR WHEN ONLY ONE OF
REMARK 3 TWO NON-STEREO-ASSIGNED METHYLS EXHIBITS AN NOE),
REMARK 3 ARE REFERRED TO COMMON CB OR CG ATOMS, RESPECTIVELY.
REMARK 3
REMARK 3 PSEUDOATOM NAMES ARE USED FOR DIASTEREOTOPIC PROTONS,
REMARK 3 FOR WHICH STEREOSPECIFIC ASSIGNMENTS COULD NOT BE MADE,
REMARK 3 AS INDICATED BY A LEADING "Q". METHYL GROUPS ARE
REMARK 3 INDICATED BY "M".
REMARK 3
REMARK 3 THE FOLLOWING LIST CONTAINS
REMARK 3 784 INTRAMOLECULAR NOES PER SUBUNIT (BOTH SETS LISTED)
REMARK 3 54 INTERMOLECULAR NOES
REMARK 3
REMARK 3 TABLE OF DISTANCE RESTRAINT UPPER BOUNDS (IN ANGSTROMS)
REMARK 3 ATOM 1 ATOM 2 DISTBND
REMARK 3 -----------------------------------------------
;
save_
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