Infrared absorbances of protein side chains.

The spectral parameters of amino acid residue side chain and peptide bond absorptions in the region 1800-1440 cm-1 have been obtained by using an inverse matrix method applied to the infrared spectra of 42 amino acids, dipeptides, and higher peptides in aqueous solution. In addition the pH-dependent extinction coefficients of the amino acid and peptide COO-/NH3+ end groups were derived. It is shown that the secondary structure prediction accuracy of proteins by multivariate data analysis methods increases slightly, if the side chain absorbances of the residues asparagine, glutamine, aspartic acid, glutamic acid, arginine, tyrosine, and lysine are subtracted from the amide I and amide II region.