| The Impact of Hydrogen Bonding on Amide 1H Chemical Shift Anisotropy Studied by Cross-Correlated Relaxation and Liquid Crystal NMR Spectroscopy | |
| Yao Lishan; Grishaev Alexander; Cornilescu Gabriel | |
| 2010 | |
| 发表期刊 | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
 |
| 卷号 | 132期号:31页码:10866-10875 |
| 摘要 | Site-specific (1)H chemical shift anisotropy (CSA) tensors have been derived for the well-ordered backbone amide moieties in the B3 domain of protein G (GB3). Experimental input data include residual chemical shift anisotropy (RCSA), measured in six mutants that align differently relative to the static magnetic field when dissolved in a liquid crystalline Pf1 suspension, and cross-correlated relaxation rates between the (1)H(N) CSA tensor and either the (1)H-(15)N, the (1)H-(13)C', or the (1)H-(13)C(alpha) dipolar interactions. Analyses with the assumption that the (1)H(N) CSA tensor is symmetric with respect to the peptide plane (three-parameter fit) or without this premise (five-parameter fit) yield very similar results, confirming the robustness of the experimental input data, and that, to a good approximation, one of the principal components orients orthogonal to the peptide plane. (1)H(N) CSA tensors are found to deviate strongly from axial symmetry, with the most shielded tensor component roughly parallel to the N-H vector, and the least shielded component orthogonal to the peptide plane. DFT calculations on pairs of N-methyl acetamide and acetamide in H-bonded geometries taken from the GB3 X-ray structure correlate with experimental data and indicate that H-bonding effects dominate variations in the (1)H(N) CSA. Using experimentally derived (1)H(N) CSA tensors, the optimal relaxation interference effect needed for narrowest (1)H(N) TROSY line widths is found at similar to 1200 MHz. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.qibebt.ac.cn/handle/337004/598 |
| 专题 | 蛋白质设计研究组 |
| 推荐引用方式 GB/T 7714 | Yao Lishan,Grishaev Alexander,Cornilescu Gabriel. The Impact of Hydrogen Bonding on Amide 1H Chemical Shift Anisotropy Studied by Cross-Correlated Relaxation and Liquid Crystal NMR Spectroscopy[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY ,2010,132(31):10866-10875 . |
| APA | Yao Lishan,Grishaev Alexander,&Cornilescu Gabriel.(2010).The Impact of Hydrogen Bonding on Amide 1H Chemical Shift Anisotropy Studied by Cross-Correlated Relaxation and Liquid Crystal NMR Spectroscopy.JOURNAL OF THE AMERICAN CHEMICAL SOCIETY ,132(31),10866-10875 . |
| MLA | Yao Lishan,et al."The Impact of Hydrogen Bonding on Amide 1H Chemical Shift Anisotropy Studied by Cross-Correlated Relaxation and Liquid Crystal NMR Spectroscopy".JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 132.31(2010):10866-10875 . |
| 条目包含的文件 | 下载所有文件 | |||||
| 文件名称/大小 | 文献类型 | 版本类型 | 开放类型 | 使用许可 | ||
| The Impact of Hydrog（1517KB） | 开放获取 | CC BY-NC-SA | 浏览 下载 | |||
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。
修改评论