Chinese Journal of Magnetic Resonance ›› 2005, Vol. 22 ›› Issue (2): 163-172.

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Calculation of 13C Chemical Shifts of Amino Acids Using Atomic Electronegativity Interaction Vector

  

  1. 1.Key Laboratory of Biomedical Engineering of Ministry of Education and Chongqing City, Chongqing 400044, China; 
    2.College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China; 
    3.College of Bioengineering, Chongqing University, Chongqing 400044, China
  • Received:2004-11-29 Revised:2005-02-21 Online:2005-06-05 Published:2005-06-05
  • Supported by:

    霍英东基金(1998-7-6),国家春晖计划教育部启动基金(1999-1-4/38)及重庆大学创新基金(2003-5-6)资助项目.

Abstract:

A novel method based on atomic electronegativity interaction vector (AEIV) was developed to describe chemical environment and atomic state in amino acids, and to predict 13C chemical shifts. One hundred and three 13C chemical shifts for twenty natural amino acids were calculated by the method. The precision of calculation is cross-validated using the chemical shifts calculated by established methods, including molecular modeling, the leave-one-out (LOO) method and the leave-molecule-out (LMO) method. The correlation coefficients (R) obtained are RMM=0.966, RLOO=0.958 and RLOO=0.950, respectively. The model developed was also applied to predict fifteen 13C NMR chemical shifts for two newly discovered natural amino acids.

Key words: nuclear magnetic resonance,  13C NMR, atomic electronegativity interaction vector, amino acid, chemical shif

CLC Number: