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Updated: Aug 22, 2026

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale
Published on: April 19, 2021
A GIAO/DFT study of 1H, 13C and 15N shieldings in amines and its relevance in conformational analysis
1Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid, Spain. ibon@iqm.csic.es
Abstract:
The 1H, 13C and 15N absolute shieldings of 13 amines were calculated at the GIAO/B3LYP/6-311++G** level. For some compounds (ethylamine, piperidine and 1-methylpiperidine) two conformations were calculated. The 13C and 15N data could be correctly correlated with experimental chemical shifts, allowing the conformation of 1-methylpiperidine to be established. The 1H NMR absolute shieldings, although less well correlated with delta values, were used to account for the anisotropy effects of the N lone pair.
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