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.