AAfromCaCb

Jupyter Notebook that calculate the probabilities of a $C_{\alpha}$ and $C_{\beta}$ of chemical shifts belongs to a specific amino acid.

Uses the derivations from: Grzesiek, S., Bax, A. Amino acid type determination in the sequential assignment procedure of uniformly 13C/15N-enriched proteins. J Biomol NMR 3, 185–204 (1993). https://doi.org/10.1007/BF00178261

Uses $C_{\alpha}$ and $C_{\beta}$ chemical shifts from BMRB