Figure 4.

Schematic representation of sampling structures of two diastereomers, A and B, from harmonic potentials (black curves) with weak (a) or strong (b) force constants on NMR parameter violations and the corresponding likelihood functions (orange curves). The (averaged) expectation values (i.e., the integrals $\langle E\rangle ={{\displaystyle \int }}^{ }E\left(X\right)p\left(X\right)dX$) and the rDG energy differences $\langle \mathsf{\Delta }E\rangle =\langle E_B\rangle -\langle E_A\rangle$ (dashed horizontal orange lines) then become independent of the force constants applied.