Figure 4
From: MISPR: an open-source package for high-throughput multiscale molecular simulations
NMR workflow (a) diagram of the standard steps of the workflow that only requires the structure as input but the user can customize parameters and operations as needed, and linear regression of sample (b) 13C and (c) 1H chemical shifts obtained from the MISPR workflow versus experimental NMR chemical shifts. R2 indicates the correlation coefficient.
