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Toward direct determination of conformations of protein building units from multidimensional NMR experiments III

✍ Scribed by A. Perczel; A.G. Császár


Book ID
111627031
Publisher
Springer
Year
2002
Tongue
English
Weight
765 KB
Volume
20
Category
Article
ISSN
1434-6060

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Toward direct determination of conformat
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## Abstract NMR–chemical shift structure correlations were investigated by using GIAO‐RB3LYP/6‐311++G(2d,2p) formalism. Geometries and chemical shifts (CSI values) of 103 different conformers of N′‐formyl‐L‐histidinamide were determined including both neutral and charged protonation forms. Correlat

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Knowledge of chemical shift-structure relationships could greatly facilitate the NMR chemical shift assignment and structure refinement processes that occur during peptide/protein structure determination via NMR spectroscopy. To determine whether such correlations exist for polar side chain containi