NMR CHEMICAL-SHIFTS AND STRUCTURE REFINEMENT IN PROTEINS

被引：43

作者：

LAWS, DD ^{[1
]}

DEDIOS, AC ^{[1
]}

OLDFIELD, E ^{[1
]}

机构：

[1] UNIV ILLINOIS,DEPT CHEM,505 S MATHEWS AVE,URBANA,IL 61801

来源：

JOURNAL OF BIOMOLECULAR NMR | 1993年 / 3卷 / 05期

关键词：

CHEMICAL SHIFT; AB-INITIO; CALMODULIN; STAPHYLOCOCCAL NUCLEASE;

D O I：

10.1007/BF00174614

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Computation of the C-13(alpha) chemical shifts (or shieldings) of glycine, alanine and valine residues in bovine and Drosophila calmodulins and Staphylococcal nuclease, and comparison with experimental values, is reported using a gauge-including atomic orbital quantum-chemical approach. The full approximately 24 ppm shielding range is reproduced (overall r.m.s.d. = 1.4 ppm) using 'optimized' protein structures, corrected for bond-length/bond-angle errors, and rovibrational effects.

引用

页码：607 / 612

页数：6

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