Protein energetic conformational analysis from NMR chemical shifts (PECAN) and its use in determining secondary structural elements

Toward direct determination of conformat

Toward direct determination of conformations of protein building units from multidimensional NMR experiments VI. Chemical shift analysis of his to gain 3D structure and protonation state information

✍ Péter Hudáky; András Perczel 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 428 KB

## 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