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. 2010 Mar 9;78(8):1950–1958. doi: 10.1002/prot.22711

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Copyright © 2010 Wiley-Liss, Inc., A Wiley Company

Re-use of this article is permitted in accordance with the Creative Commons Deed, Attribution 2.5, which does not permit commercial exploitation.

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Comparison of experimental residual dipolar couplings and values calculated from the MD simulations of (A) GB3 and (B) HEWL. In A, we show a comparison between experiment and simulation for C^β–H^β1,2 RDCs in GB3 for Asp (circles) and Asn (triangles) residues. In B, we show a comparison between experiment and simulation for N^δ–H^δ1,2 RDCs in HEWL for Asn (triangles) residues. The experimental values were reported as the sum of the couplings to the two side-chain amide protons, and so we calculated the same sum from the MD simulations. In both A and B, the results are shown for both simulations with ff99SB (black symbols) and with ff99SB-ILDN (red symbols). Each panel is labeled with the RMSD between the experimental couplings, and the values calculated using the two force fields.