Journal of Structural and Functional Genomics

, Volume 6, Issue 4, pp 281–285

Estimation of protein secondary structure content directly from NMR spectra using an improved empirical correlation with averaged chemical shift

Article

DOI: 10.1007/s10969-005-9002-8

Cite this article as:
Mielke, S.P. & Krishnan, V.V. J Struct Funct Genomics (2005) 6: 281. doi:10.1007/s10969-005-9002-8

Abstract

We have recently shown that the averaged chemical shift (ACS) of a nucleus in the protein backbone correlates well empirically to its secondary structure content (SSC). This allows the estimation of SSC directly from the NMR spectrum without the time intensive process of chemical shift assignment. Here, we present an empirical correlation that accounts both for contributions to the relevant protein and chemical shift databases made subsequent to the original analysis, and for missing or inconsistently referenced resonances. Our results affirm that this method provides a significant tool for initial structural prediction from NMR data prior to complete chemical shift assignment.

Keywords

NMRchemical shiftproteinssecondary structure content

Copyright information

© Springer Science+Business Media, Inc. 2005

Authors and Affiliations

  1. 1.Biophysics Graduate GroupUniversity of CaliforniaDavisUSA
  2. 2.L-448 Biosciences Director ate Lawrence Livermore National LaboratoryLivermoreUSA