Classification of RNA backbone conformations into rotamers using 13 C′ chemical shifts: exploring how far we can go

ICAZATTI, ALEJANDRO A.; LOYOLA, JUAN M.; SZLEIFER, IGAL; VILA, JORGE A.; MARTIN, OSVALDO A.

PeerJ

PeerJ

Año: 2019 vol. 7

The conformational space of the ribose-phosphate backbone is very complex asit is defined in terms of six torsional angles. To help delimit the RNA backboneconformational preferences, 46 rotamers have been defined in terms of these torsionalangles. In the present work, we use the ribose experimental and theoretical13C′chemicalshifts data and machine learning methods to classify RNA backbone conformationsinto rotamers and families of rotamers. We show to what extent the experimental13C′chemical shifts can be used to identify rotamers and discuss some problem with thetheoretical computations of 13C´ chemical shifts.