TY - DATA T1 - Vibrational Assignment of the 4-Hydroxycinnamyl Chromophore in Photoactive Yellow Protein PY - 2007/03/15 AU - Masashi Unno AU - Masato Kumauchi AU - Fumio Tokunaga AU - Seigo Yamauchi UR - https://acs.figshare.com/articles/journal_contribution/Vibrational_Assignment_of_the_4_Hydroxycinnamyl_Chromophore_in_Photoactive_Yellow_Protein/3018913 DO - 10.1021/jp066434j.s001 L4 - https://ndownloader.figshare.com/files/4720222 KW - vibrational spectroscopy KW - future investigations KW - ring carbon atoms KW - Vibrational Assignment KW - 13 C KW - isotope shifts KW - carbonyl carbon atom KW - chromophore KW - Raman spectra KW - Raman bands KW - Photoactive Yellow ProteinPhotoactive KW - PYP KW - mode calculations KW - D 2O KW - photocycle mechanism N2 - Photoactive yellow protein (PYP) is a bacterial photoreceptor containing a 4-hydroxycinnamyl chromophore. We report the Raman spectra for the dark state of PYP whose chromophore is isotopically labeled with 13C at the carbonyl carbon atom or at the ring carbon atoms. Spectra have been also measured with PYP in D2O where the exchangeable protons are deuterated. Most of the observed Raman bands are assigned on the basis of the observed isotope shifts and normal mode calculations using a density functional theory. We discuss the implication for the analysis of the infrared spectra of PYP. The comprehensive assignment provides a satisfactory framework for future investigations of the photocycle mechanism in PYP by vibrational spectroscopy. ER -