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Combining multinuclear high-resolution solid-state MAS NMR and computational methods for resonance assignment of glutathione tripeptide

Journal of Physical Chemistry A, ISSN: 1089-5639, Vol: 116, Issue: 25, Page: 6711-6719
2012
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Article Description

We present a complete set of experimental approaches for the NMR assignment of powdered tripeptide glutathione at natural isotopic abundance, based on J-coupling and dipolar NMR techniques combined with H CRAMPS decoupling. To fully assign the spectra, two-dimensional (2D) high-resolution methods, such as H- C INEPT-HSQC/PRESTO heteronuclear correlations (HETCOR), H- H double-quantum (DQ), and H- N D-HMQC correlation experiments, have been used. To support the interpretation of the experimental data, periodic density functional theory calculations together with the GIPAW approach have been used to calculate the H and C chemical shifts. It is found that the shifts calculated with two popular plane wave codes (CASTEP and Quantum ESPRESSO) are in excellent agreement with the experimental results. © 2012 American Chemical Society.

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