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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## 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
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