Predicted Interaction and Associated Carbonyl C Chemical Shifts.

Abstract

<p>(<b>A</b>) Residues Asn155 and Phe189 from the x-ray structure of <i>Bacillus amyloliquefaciens</i> subtillisin BPN’ (PDB ID: 1v5i) illustrating the structural features for an optimal interaction between carbonyl groups. (<b>B</b>) 2D contour plot of carbonyl C chemical shift differences relative to random coil values as a function of the distance () and angle () between carbonyls. A Gaussian smoothing function was applied to the data with and of 0.3 Å and 1.5°, respectively. A transparency mask based on the density of experimental data (see also <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0042075#pone.0042075.s001" target="_blank">Figure S1</a>) is overlaid on the contour plot. Regions lacking experimental data are white. Positive values indicate downfield shifts.</p