This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• verinurad_TopSpin_data.zip: Raw NMR data of the experimental spectra measured.
• verinurad_pip_TopSpin_data.zip: Raw NMR data of the experimental spectra measured and used as input for PIPNet.
• Probabilistic_assignment.zip: The input files used for the Bayesian probabilistic assignment and the complete output data generated
• ShiftML2_predictions.zip: SXRD structure of verinurad with proton relaxed positions used as input for ShiftML2 and the Excel sheet showing the chemical shielding to chemical shift conversion
• GIPAW_calculations.zip: Input/output files for proton optimization and NMR calculation