For the MFU-4l dynamics model, the NMR parameters are obtained by performing 18 NMR-DFT calculations on samples taken at 100 ps intervals from a 2 ns MD simulation, following a 200ps warmup, run with 0.5 fs time steps. For the KHCO 3 (s) model, the NMR parameters are obtained by performing 120 NMR-DFT calculations on samples from a 900 ps MD simulation, run with 0.5 fs time steps.