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 | position | type |
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2632 |
1cb1   |
390 | cing | 1-original | 2 | comment |
REMARK 3 REMARK 3 REMARK 3 NOE DERIVED DISTANCE UPPER BOUND CONSTRAINTS-- REMARK 3 ALL EXPERIMENTALLY DERIVED NOE DISTANCE UPPER-BOUNDS USED REMARK 3 FOR PORCINE CALBINDIN D9K STRUCTURE CALCULATIONS ARE GIVEN REMARK 3 BELOW. DISTANCE CONSTRAINTS ARE DERIVED FROM THESE DISTANCE REMARK 3 BOUNDS DIFFERENTLY FOR *DISGEO* AND *AMBER CALCULATIONS. REMARK 3 CONSTRAINTS EXACTLY AS WOULD BE USED FOR *DISGEO* AND REMARK 3 *AMBER* CALCULATIONS MAY BE OBTAINED VIA EMAIL FROM THE REMARK 3 AUTHORS: AKKE@SCRIPPS.EDU OR 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 BOTH PROTON AND 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 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 SINCE NO STEREO-SPECIFIC ASSIGNMENTS WERE MADE, REMARK 3 PSEUDOATOM NAMES ARE USED FOR ALL DIASTEREOTOPIC REMARK 3 PROTONS, INDICATED BY A LEADING "Q". REMARK 3 METHYL GROUPS ARE INDICATED BY "M", WHILE METHYLENE REMARK 3 PROTONS ARE INDICATED BY "H". REMARK 3 CHEMICAL SHIFTS ARE GIVEN IN PPM. REMARK 3 DISTANCE BOUNDS ARE GIVEN IN ANGSTROM. REMARK 3 REMARK 3 ATOM 1 ATOM 2 DIST CHEM CHEM REMARK 3 BND SHF1 SHF2 REMARK 3 -----------------------------------------------
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