Processed NMR Data - A Dataset of Simple 1-D and 2-D NMR Spectra of Peptides, Including all Encoded Amino Acids

A dataset of 1H NMR spectra of a series of simple peptides that include all canonical amino acids. Peptides examined include Ac-X(S/pS)-NH2, Ac-X(T/pT)-NH2, and Ac-XPPGY-NH2, where X = all encoded amino acids, pS = phosphorylated Ser, and pT = phosphorylated Thr. The characterization of each peptide includes a 1-D spectrum and a TOCSY spectrum, with the processed data and the raw data available. The spectra can be used for instructional applications including analysis of regions of the spectra (e.g. amide HN, aromatic, Ha, and aliphatic regions); identification of spin systems and residue assignment via TOCSY spectra; analysis of conformational features including amide HN chemical shift dispersion and changes due to hydrogen bonding or post-translational modifications; the 3JaN coupling constant that reports on the f torsion angle and on order versus disorder at a given residue; conformational preferences at Ha via chemical shift index analysis; understanding of diastereotopic hydrogens; dynamic processes, including hydrogen exchange; and identification of proline cis-trans isomerism. In addition, for a limited number of peptides, NOESY spectra are included to allow sequential resonance assignment and for assignment of trans versus cis proline conformations. The data can be used by instructors for problem sets and exams.