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 spectrum of the Aurora-A kinase was measured in order to study the dynamics of the MTSL spin label attached within the activation loop, MD provided information about the different motional contributions to the overall dynamics of the MTSL and about interactions between the MTSL and the MD trajectories showing the MTSL exposed to the solvent and probing the C-lobe of the protein .