Fig. 4: Setup of a pseudocontact shift simulation in solution state NMR.

A highlights the key points required for setup, which are marked. i: Lab-frame simulation, ii: Tumbling model in solution, iii: Lindblad thermalization, iv: tilted-frame relaxation with orientation-specific thermalization. v and vi are more standard settings, highlighting where the temperature gets changed (v) and where the experiment is propagated and plotted (vi, including downmixing from the lab-frame to the rotating frame). B shows the shift in resonance frequency resulting from the pseudocontact shift as a function of temperature, where decreasing temperature increases the nuclear signal, and also increases the size of the shift due to increasing electron polarization. Source data for B is provided as a Source Data file.