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

doi:10.1039/c2cc36300c

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, Hironori Kaji + Show 7 more

https://doi.org/10.1039/c2cc36300c

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Journal: Journal of the Chemical Society Chemical Communications	Publication Date: Jan 1, 2012
Citations: 24

Affiliation: Tokyo University of Agriculture and Technology, Kyoto Bunkyo University, Kyoto University, National Institute for Materials Science, JEOL (Japan), Institute for Molecular Science

#Parallel Β-sheet Structures #Gauge-including Projector Augmented Wave Calculations + Show 8 more

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Abstract

The accurate (1)H positions of alanine tripeptide, A(3), with anti-parallel and parallel β-sheet structures could be determined by highly resolved (1)H DQMAS solid-state NMR spectra and (1)H chemical shift calculation with gauge-including projector augmented wave calculations.

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