13C-NMR chemical shift tensor and hydrogen-bonded structure of glycine-containing peptides in a single crystal
13C-NMR chemical shift tensor and hydrogen-bonded structure of glycine-containing peptides in a single crystal
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单晶中含甘氨酸肽的 13C-NMR 化学位移张量和氢键结构
DOI：
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发表时间：
1999
期刊：
影响因子：
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通讯作者：
I. Ando
中科院分区：
文献类型：
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作者：
N. Takeda;S. Kuroki;H. Kurosu;I. Ando
报道了甘氨酸（Gly1Gly2）单晶、GlyGly·HNO3单晶和GlyGly·HCl·H2O单晶中13c标记的Gly1酰胺羰基碳的13c核磁共振化学位移张量分量，并通过x射线衍射确定了其三维晶体结构。本文设计了用于常规13C交叉极化/魔角自旋核磁共振探针的测角仪，通过改变晶体平面与外加磁场之间的夹角来测量张量分量。根据这些实验数据，确定了Gly1酰胺羰基碳的13C化学位移张量的主值及其方向。结果表明，GlyGly和GlyGly·HNO3中Gly1酰胺羰基碳的13C化学位移张量为δ11、δ22和δ33，键轴为>NH···OC CO。此外，偏离键轴的大小取决于氢键角。进一步讨论了具有OH··OC<型氢键的GlyGly·HCl·H2O的实验结果。©1999 John Wiley & Sons, Inc生物工程学报，1999 (5):369 - 369
13C-nmr chemical shift tensor components are reported for a 13C-labeled Gly1 amide carbonyl carbon of a glycylglycine (Gly1Gly2) single crystal, a GlyGly · HNO3 single crystal and a GlyGly · HCl · H2O single crystal, for which the three-dimensional crystal structures have already been determined by x-ray diffraction. The tensor components were measured by changing the angle between the crystal plane and the applied magnetic field by using a goniometer designed in this work for use in conventional 13C cross-polarization/magic angle spinning nmr probe. From these experimental data, the principal values of the 13C chemical shift tensor and its directions for the Gly1 amide carbonyl carbon were determined. It was found that the 13C chemical shift tensor components (δ11, δ22, and δ33) for the Gly1 amide carbonyl carbon in GlyGly and GlyGly · HNO3 with a >NH · · · OC CO bond axis. In addition, the magnitude of the deviation from the bond axis depends on the hydrogen-bond angle. Further, the experimental result for GlyGly · HCl · H2O with a OH · · ·OC< type of hydrogen bond was discussed. © 1999 John Wiley & Sons, Inc. Biopoly 50: 61–69, 1999