NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | position | type |
|
|
28764 |
9pcy   |
cing | 1-original | 2 | 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 - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Contact the webmaster for help, if required. Tuesday, April 23, 2024 7:01:30 PM GMT (wattos1)