Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.
J Am Chem Soc. 2009 Nov 18;131(45):16332-3. doi: 10.1021/ja904937a.
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 (13)C(alpha), 0.37 ppm for (13)C(beta), 0.31 ppm for (13)CO, 0.68 ppm for (15)N, 0.09 ppm for (1)H, and 0.04 ppm for (1)H(alpha).
我们提出了一种计算蛋白质准确的无规卷曲化学位移值的方法。这些值是通过分析天然状态下柔性环区域的氨基酸序列与相应的实验测量化学位移之间的关系获得的。我们估计无规卷曲化学位移标度的误差为：(13)C(alpha)为 0.31 ppm，(13)C(beta)为 0.37 ppm，(13)CO 为 0.31 ppm，(15)N 为 0.68 ppm，(1)H 为 0.09 ppm，(1)H(alpha)为 0.04 ppm。
