All molecular dynamics and ab initio calculations were performed at the National Energy Research Scientific Computing (NERSC) facility Cray XC40 computer running an Intel Xeon Processor E5-2698 v3 node with 128 GB of memory. For each compound, a conformer search was performed using the Conformer-Rotamer Ensemble Sampling Tool (CREST) simulating a solvent environment of CHCl 3 . The ground state conformer found via CREST was optimized, and the NMR shielding tensors and J -coupling tensors were calculated using approximate density functional theory (DFT) in QChem v6.0.1. A generalized gradient approximation (GGA) density functional was used following an implementation of Becke's B3LYP GGA functional. Dunning's correlation consistent triple-ζ cc-PVTZ basis set was used to optimize the geometry of the structure and calculate the shielding tensor, as suggested by Flaig et al. Jensen's polarization consistent pcJ-2 basis set was used for the J -coupling calculation.