mdtraj.chemical_shifts_ppm

mdtraj.chemical_shifts_ppm(trj)

Predict chemical shifts of a trajectory using ppm.

Parameters

trjTrajectory

Trajectory to predict shifts for.

Returns

resultspandas.DataFrame

Dataframe containing results, with index consisting of (resSeq, atom_name) pairs and columns for each frame in trj.

Notes

You must have ppm available on your path; see (http://spin.ccic.ohio-state.edu/index.php/download/index).

Chemical shift prediction is for PROTEIN atoms; trajectory objects with ligands, solvent, ions, or other non-protein components may give UNKNOWN RESULTS.

Please cite the appropriate reference below.

References

1

Li, DW, and Bruschweiler, R. “PPM: a side-chain and backbone chemical shift predictor for the assessment of protein conformational ensembles.” J Biomol NMR. 2012 Nov;54(3):257-65.