Raw NMR Data - A Dataset of Simple 1-D and 2-D NMR Spectra of Peptides, Including all Encoded Amino Acids
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A dataset of <sup>1</sup>H NMR spectra of a series of simple peptides that include all canonical amino acids. Peptides examined include Ac-<b>X</b>(S/pS)-NH<sub>2</sub>, Ac-<b>X</b>(T/pT)-NH<sub>2</sub>, and Ac-<b>X</b>PPGY-NH<sub>2</sub>, where <b>X</b> = 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 H<sup>N</sup>, aromatic, Ha, and aliphatic regions); identification of spin systems and residue assignment via TOCSY spectra; analysis of conformational features including amide H<sub>N</sub> chemical shift dispersion and changes due to hydrogen bonding or post-translational modifications; the <sup>3</sup><i>J</i>aN coupling constant that reports on the <i>f</i> 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 <i>cis</i>-<i>trans</i> isomerism. In addition, for a limited number of peptides, NOESY spectra are included to allow sequential resonance assignment and for assignment of <i>trans</i> versus <i>cis</i> proline conformations. The data can be used by instructors for problem sets and exams.
