Source Data for the publication "From crystallographic data to solution structure of photoreceptors: the case of AppA BLUF domain"

This dataset contains the raw data for the results shown in the paper, all in excel format, one sheet per file:

chemical_shifts.xlsx - Chemical shifts of FMN and residues (on optimized frames)

excitation_energies.xlsx - Excitation energies of FMN (on optimized frames)

Distance_H3.xlsx - Distance between ASN-OD1 and FMN-H3 (on optimized frames)

CO_freq_QMMM_MD.xlsx - Average C=O frequencies and relevant distances for each QM/MM MD.