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. Author manuscript; available in PMC: 2012 Oct 17.
Published in final edited form as: J Am Chem Soc. 2008 Apr 16;130(19):6145–6158. doi: 10.1021/ja710366c

Figure 1.

Figure 1

13C and 1H chemical shifts from experiment and simulation for Aβ21–30. Experimental NMR shifts are calculated as difference between measured shifts and tabulated random coil values. For 13C, which is insensitive to temperature changes, we used the tabulated 25 °C random coil shifts, whereas for the amide proton shifts, we used the random coil values of 10 °C to account for the temperature used in this study. The predicted chemical shifts are SHIFTS calculations averaged over the full ensemble after subtracting SHIFTS calculations averaged over the unstructured subpopulations (as defined by lack of DSSP secondary structure for all residues to represent our calculated random coil population).