Table 2.
Correlations between Experimental and Calculated NMR Chemical Shifts
| Nucleus | R | n |
|---|---|---|
| HN | 0.63 | 19 |
| Hα | 0.96 | 20 |
| Hβ1 | 1.00 | 4 |
| Hβ2 | 0.99 | 16 |
| Hβ3 | 0.99 | 16 |
| NH | 0.93 | 19 |
| Cα | 0.99 | 20 |
| Cβ | 1.00 | 19 |
| C′ | 0.95 | 20 |
| Overall | 1.00 | 153 |
Experimental data for the AAXAA peptides generated by Prestegard et al. was for the 1HN and 15NH nuclei in 8 M urea at pH 2.5 (43). For the other nuclei, the data of Schwarzinger et al. for GGXGG peptides in 8 M urea at pH 2.3 were used (51). Calculated NMR chemical shifts were for the 8 M urea MD simulations.