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

<p>This dataset contains the raw data for the results shown in the paper, all in excel format, one sheet per file:</p> <ul> <li> <p>chemical_shifts.xlsx - Chemical shifts of FMN and residues (on optimized frames)</p> </li> <li> <p>excitation_energies.xlsx - Excitation energies of FMN (on optimized frames)</p> </li> <li> <p>Distance_H3.xlsx - Distance between ASN-OD1 and FMN-H3 (on optimized frames)</p> </li> <li> <p>CO_freq_QMMM_MD.xlsx - Average C=O frequencies and relevant distances for each QM/MM MD.</p> <p>&nbsp;</p> </li> </ul>