For better comparison to the spectra calculated for LsAA9 in ref., 40 the input structures for LsAA9 and TaAA9 in the TD-DFT calculations were slightly truncated compared to the QM system that was employed for the structure optimizations and energy calculations. For LsAA9, Thr2 was removed to the amide N, and for TaAA9 only the amide-group of residue Gly2 was included. The cut bonds were saturated with a hydrogen atom (see Fig. in the SI). Calculated oscillator strengths and energies were convoluted using a Gaussian function and a broadening factor of 0.3 eV. To prope the electrostatic effect of the environment, we in one case (for 2 of TaAA9 in the triplet state) added point-charges from the QM/MM calculations.