Before revision:  The theoretical 9 GHz EPR spectra were calculated using configurations representing interactions between MTSL and water and the tyrosine residue 208 in the C-lobe and the comparison with experimental EPR spectra produced fits that successfully reproduced the experimental spectra in agreement with the average structures obtained from the MD trajectories showing the MTSL exposed to the solvent and probing the C-lobe of the protein .
After revision:  The theoretical 9 GHz EPR spectra were calculated using configurations representing interactions between MTSL and water and the tyrosine residue 208 in the C-lobe and the comparison with experimental EPR spectra produced fits that successfully reproduced the experimental spectra in agreement with the average structures obtained from the residues of the protein. Data obtained from MD were seen to be in good agreement with those obtained from QM performed in previous work and with the experimental EPR data. This work is a starting point for deeper experimental and theoretical studies of the rotational and translational diffusion properties of the Aurora-A kinase protein related to its overall tumbling and biological activity .