Determination of accurate 1H positions of an alanine tripeptide with anti-parallel and parallel β-sheet structures by high resolution 1H solid state NMR and GIPAW chemical shift calculation

Koji Yazawa; Furitsu Suzuki; Yusuke Nishiyama; Takuya Ohata; Akihiro Aoki; Katsuyuki Nishimura; Hironori Kaji; Tadashi Shimizu; Tetsuo Asakura

doi:10.1039/C2CC36300C

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Determination of accurate ¹H positions of an alaninetripeptide with anti-parallel and parallel β-sheet structures by high resolution ¹H solid state NMR and GIPAW chemical shift calculation†

Koji Yazawa,^a Furitsu Suzuki,^b Yusuke Nishiyama,^c Takuya Ohata,^a Akihiro Aoki,^a Katsuyuki Nishimura,^d Hironori Kaji,^b Tadashi Shimizu^e and Tetsuo Asakura*^a

Author affiliations

* Corresponding authors

^a Department of Biotechnology, Tokyo University of Agriculture and Technology, 2-24-16 Koganei, Tokyo, Japan
E-mail: asakura@cc.tuat.ac.jp
Tel: +81-42-388-7025

^b Institute for Chemical Research, Kyoto University, Uji, Kyoto 611-0011, Japan

^c JEOL RESONANCE Inc., 3-1-2 Musashino, Akishima, Tokyo 196-8558, Japan

^d Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585, Japan

^e National Institute for Materials Science, 3-13 Sakura, Tsukuba, Ibaraki 305-0003, Japan

Abstract

The accurate ¹H positions of alanine tripeptide, A₃, with anti-parallel and parallel β-sheet structures could be determined by highly resolved ¹H DQMAS solid-state NMR spectra and ¹H chemical shift calculation with gauge-including projector augmented wave calculations.

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Article information

DOI: https://doi.org/10.1039/C2CC36300C
Article type: Communication
Submitted: 30 Aug 2012
Accepted: 27 Sep 2012
First published: 27 Sep 2012

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Chem. Commun., 2012,48, 11199-11201

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Determination of accurate ¹H positions of an alanine tripeptide with anti-parallel and parallel β-sheet structures by high resolution ¹H solid state NMR and GIPAW chemical shift calculation

K. Yazawa, F. Suzuki, Y. Nishiyama, T. Ohata, A. Aoki, K. Nishimura, H. Kaji, T. Shimizu and T. Asakura, Chem. Commun., 2012, 48, 11199 DOI: 10.1039/C2CC36300C

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Chemical Communications