Accurate Random Coil Chemical Shifts from an Analysis of Loop Regions in Native States of Proteins
Accurate Random Coil Chemical Shifts from an Analysis of Loop Regions in Native States of Proteins
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DOI：
10.1021/ja904937a
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发表时间：
2009-11-18
影响因子：
15
通讯作者：
Vendruscolo, Michele
中科院分区：
文献类型：
--
作者：
De Simone, Alfonso;Cavalli, Andrea;Vendruscolo, Michele
提出了一种精确计算蛋白质随机卷曲化学位移的方法。这些值是通过分析自然态柔性环区的氨基酸序列与相应的实验测量的化学位移之间的关系获得的。我们估计C-13(A)的随机线圈化学位移标度的误差为0.31ppm，C-13(B)的误差为0.37ppm，(CO)-C-13的误差为0.31ppm，N-15的误差为0.68ppm，H-1的误差为0.09ppm，H-1(A)的误差为0.04ppm。
We present a method for calculating accurate random coil chemical shift values of proteins. These values are obtained by analyzing the relationship between the amino acid sequences in flexible loop regions of native states and the corresponding experimentally measured chemical shifts. We estimate the errors in the random coil chemical shift scales to be 0.31 ppm for C-13(a), 0.37 ppm for C-13(B), 0.31 ppm for (CO)-C-13, 0.68 ppm for N-15, 0.09 ppm for H-1, and 0.04 ppm for H-1(a).