NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype |
|
|
54720 |
9pcy   |
cing | 2-parsed | STAR | entry | full |
data_9pcy_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_9pcy
_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_9pcy 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_9pcy
_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 9pcy "Master copy" parsed_9pcy
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_9pcy
_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 9pcy.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_9pcy 1
1 9pcy.mr . . "MR format" 2 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_9pcy 1
1 9pcy.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_9pcy 1
1 9pcy.mr . . "MR format" 4 distance NOE simple 0 parsed_9pcy 1
1 9pcy.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_9pcy 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_9pcy
_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 ELECTRON TRANSPORT 18-MAR-91 9PCY
*COMPND PLASTOCYANIN (REDUCED FORM) (NMR, 16 STRUCTURES)
*SOURCE FRENCH BEAN (PHASEOLUS VULGARIS)
*AUTHOR J.M.MOORE,C.A.LEPRE,G.P.GIPPERT,W.J.CHAZIN,D.A.CASE,
*AUTHOR 2 P.E.WRIGHT
*REVDAT 1 31-OCT-93 9PCY 0
REMARK 2
REMARK 3
REMARK 3 FRENCH BEAN PC NMR RESTRAINTS USED IN STRUCTURE DETERMINATION.
REMARK 3 COMPLETE LIST OF HYDROGEN-BOND, NOE AND DIHEDRAL ANGLE
REMARK 3 CONSTRAINTS.
REMARK 3
REMARK 3 HYDROGEN BONDS--
REMARK 3 21 HYDROGEN BOND DISTANCE CONSTRAINTS WERE USED FOR
REMARK 3 *DISGEO* CALCULATIONS. NO HYDROGEN BOND CONSTRAINTS WERE
REMARK 3 USED FOR *AMBER* RESTRAINED ENERGY MINIMIZATION OR
REMARK 3 DYNAMICS CALCULATIONS.
REMARK 3
REMARK 3 DISTANCE BOUNDS (A)
REMARK 3 DONOR ACCEPTOR LOWER UPPER
REMARK 3 ------------------------------------------------
REMARK 3 H O 1.8 2.0
REMARK 3 N O 2.7 3.0
REMARK 3
REMARK 3 DONOR ACCEPTOR
REMARK 3 ---------------------------
REMARK 3 3 VAL 28 VAL
REMARK 3 4 LEU 15 VAL
REMARK 3 5 LEU 30 LYS
REMARK 3 6 GLY 13 VAL
REMARK 3 15 VAL 4 LEU
REMARK 3 19 PHE 95 LYS
REMARK 3 27 ILE 72 VAL
REMARK 3 29 PHE 70 TYR
REMARK 3 30 LYS 3 VAL
REMARK 3 40 VAL 83 TYR
REMARK 3 63 LEU 37 HIS
REMARK 3 70 TYR 29 PHE
REMARK 3 72 VAL 27 ILE
REMARK 3 80 TYR 96 VAL
REMARK 3 82 PHE 94 GLY
REMARK 3 83 TYR 40 VAL
REMARK 3 94 GLY 82 PHE
REMARK 3 95 LYS 17 SER
REMARK 3 96 VAL 80 TYR
REMARK 3 97 THR 19 PHE
REMARK 3 98 VAL 78 GLY
REMARK 3
REMARK 3 DIHEDRAL ANGLE CONSTRAINTS--
REMARK 3 PHI DIHEDRAL ANGLE CONSTRAINTS ARE DERIVED FROM MEASURED
REMARK 3 3JHNA SCALAR COUPLING CONSTANTS.
REMARK 3
REMARK 3 CHI1 DIHEDRAL ANGLE CONSTRAINTS ARE DERIVED FROM MEASURED
REMARK 3 3JAB SCALAR COUPLING CONSTANTS AND INTRA-RESIDUE AND
REMARK 3 SEQUENTIAL NOES.
REMARK 3
REMARK 3 BOTH *DISGEO* AND *AMBER* CALCULATIONS UTILIZE THESE
REMARK 3 DIHEDRAL ANGLE CONSTRAINTS, THOUGH FOR *DISGEO* THE
REMARK 3 PHI CONSTRAINTS GIVEN BELOW AS -90 < PHI < 40 ARE GIVEN
REMARK 3 A MORE RESTRICTIVE RANGE -90 < PHI < -40. SEE REFERENCE
REMARK 3 2 FOR MORE DETAILS.
REMARK 3
REMARK 3 DIHEDRAL CONSTRAINTS USED FOR FINAL STRUCTURE REFINEMENT
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_9pcy
_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 NOE DERIVED DISTANCE UPPER BOUND CONSTRAINTS--
REMARK 3 ALL EXPERIMENTALLY-DERIVED NOE DISTANCE UPPER-BOUNDS USED FOR
REMARK 3 FRB PC STRUCTURE CALCULATIONS ARE GIVEN BELOW. DISTANCE
REMARK 3 CONSTRAINTS ARE DERIVED FROM THESE DISTANCE BOUNDS DIFFERENTLY
REMARK 3 FOR *DISGEO* AND *AMBER CALCULATIONS. CONSTRAINTS EXACTLY AS
REMARK 3 WOULD BE USED FOR *DISGEO* AND *AMBER* CALCULATIONS MAY BE
REMARK 3 OBTAINED VIA EMAIL FROM THE AUTHORS: GARRY@SCRIPPS.EDU OR
REMARK 3 CASE@SCRIPPS.EDU.
REMARK 3
REMARK 3 *DISGEO*- A MIXED PSEUDO-ATOM/ALL-ATOM REPRESENTATION WAS
REMARK 3 USED IN WHICH ALL BETA METHYLENES, GLY ALPHA METHYLENES
REMARK 3 PRO DELTA METHYLENES AND ILE GAMMA METHYLENES ARE
REMARK 3 REPRESENTED BY BOTH PROTON AND PSEUDO-ATOM POINTS.
REMARK 3 ALL OTHER ATOMIC NOMENCLATURE AND PSEUDO-ATOM CORRECTIONS
REMARK 3 ARE TAKEN FROM WUETHRICH, BILLETER AND BRAUN, J.MOL.BIOL.
REMARK 3 (1983) 169, 949.
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 CHEMICALLY DEGENERATE PROTONS, INCLUDING
REMARK 3 METHYL GROUPS. AMBIGUOUS NOE CONSTRAINTS TO CHEMICAL-SHIFT
REMARK 3 DEGENERATE VAL AND LEU METHYLS, OR WHERE ONLY ONE OF
REMARK 3 THE TWO METHYLS IS OBSERVED TO EXHIBIT AN NOE,
REMARK 3 ARE REFERRED TO COMMON CB OR CG ATOMS, RESPECTIVELY,
REMARK 3 WITH A 2.2 ANGSTROMS CORRECTION.
REMARK 3
REMARK 3 NOE DISTANCE BOUND NOMENCLATURE-
REMARK 3 ATOM 1 ATOM 2 BOUND CHEMSHIFT 1 CHEMSHIFT 2
REMARK 3 UNIQUE PROTON & PSEUDOATOM NAMES ARE USED WHERE AVAILABLE
REMARK 3 I.E., WHERE UNIQUE PROTONS EXIST IN THE PROTEIN AND WHERE
REMARK 3 STEREO-CHEMICAL ASSIGNMENTS HAVE BEEN MADE. BOUNDS THAT
REMARK 3 CANNOT BE DISTINGUISHED DUE TO CHEMICAL SHIFT DEGENERACY OR
REMARK 3 NEAR-DEGENERACY ARE GIVEN ATOM NAMES BEGINNING WITH Q.
REMARK 3 (A COMPLETE LIST OF STEREO-ASSIGNMENTS MADE FOR FRENCH BEAN
REMARK 3 PC IS GIVEN IN THE JRNL ENTRY. ALL OTHER ASSIGNMENTS ARE
REMARK 3 GIVEN IN REFERENCE 1.) THE DISTANCE BOUND IS GIVEN IN
REMARK 3 ANGSTROM UNITS. CHEMICAL SHIFTS ARE GIVEN IN PPM. NEAR-
REMARK 3 DEGENERATE CHEMICAL SHIFTS ARE SEPARATED BY A "|" SYMBOL.
REMARK 3
REMARK 3 AS NOTED IN THE JRNL PAPER, THE 8PCY STRUCTURES REPORTED
REMARK 3 WERE COMPUTED WITH THE INCORRECT (REVERSE) STEREO-CHEMICAL
REMARK 3 ASSIGNMENT OF THE 82 PHE BETA PROTONS. THE ERROR HAS BEEN
REMARK 3 CORRECTED IN THE NOE BOUNDS GIVEN HERE. INCLUDED HERE ARE
REMARK 3 ADDITIONAL STEREO-CHEMICAL ASSIGNMENTS FOR BETA PROTONS OF
REMARK 3 5 LEU, 32 ASN AND 87 HIS THAT WERE MADE AFTER STRUCTURE
REMARK 3 CALCULATIONS. 22 PRO BETA PROTON STEREO-CHEMICAL ASSIGNMENTS
REMARK 3 ARE ALSO INCLUDED IN THIS NOE LIST.
REMARK 3
REMARK 3 ATOM 1 ATOM 2 DIST CHEM CHEM
REMARK 3 BND SHF 1 SHF 2
REMARK 3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
;
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 11:52:52 PM GMT (wattos1)