Figure 6.

Comparison with experimental NMR chemical shift deviations (CSD).

The calculated H^α CSD (obtained experimentally by subtracting the random coil shift) is shown for 278 K replicas by using CamShift algorithm.⁶⁰ Black empty circles are the experimental data at 278 K.⁴⁹ α-Helical structure is usually associated with a negative CSD and extended structures with a positive CSD.⁶³ Note that although two α proton shifts can be measured for Gly, CamShift reports only a single value. [Color figure can be viewed in the online issue, which is available at wileyonlinelibrary.com.]