Correlation between 15N NMR chemical shifts in proteins and secondary structure

J Biomol NMR. 1994 May;4(3):341-8. doi: 10.1007/BF00179345.

Abstract

An empirical correlation between the peptide 15N chemical shift, delta 15Ni, and the backbone torsion angles phi i, psi i-1 is reported. By using two-dimensional shielding surfaces delta (phi i, psi i-1), it is possible in many cases to make reasonably accurate predictions of 15N chemical shifts for a given structure. On average, the rms error between experiment and prediction is about 3.5 ppm. Results for threonine, valine and isoleucine are worse (approximately 4.8 ppm), due presumably to chi 1-distribution/gamma-gauche effects. The rms errors for the other amino acids are approximately 3 ppm, for a typical maximal chemical shift range of approximately 15-20 ppm. Thus, there is a significant correlation between 15N chemical shift and secondary structure.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Amino Acids
  • Databases, Factual
  • Enzymes / chemistry
  • Magnetic Resonance Spectroscopy / methods*
  • Mathematics
  • Nitrogen Isotopes
  • Protein Structure, Secondary*
  • Proteins / chemistry*

Substances

  • Amino Acids
  • Enzymes
  • Nitrogen Isotopes
  • Proteins