Table I.
Correlations between experimental and calculated NMR chemical shifts for the GGXGG series in 8 M urea
| Nucleus | R | n | RMSD (ppm) |
|---|---|---|---|
| HN | 0.77 | 19 | 0.20 |
| Hα | 0.94 | 20 | 0.07 |
| Hβ1 | >0.99 | 4 | 0.06 |
| Hβ2 | >0.99 | 16 | 0.10 |
| Hβ3 | 0.99 | 16 | 0.09 |
| NH | 0.97 | 19 | 1.36 |
| Cα | 0.99 | 20 | 0.69 |
| Cβ | >0.99 | 19 | 1.14 |
| C′ | 0.95 | 20 | 0.64 |
| Overall | >0.99 | 153 | 0.72 |
Experimental data for the GGXGG peptides were determined by Schwarzinger et al. (2000) in 8 M urea at pH 2.3. Calculated NMR chemical shifts were obtained using SHIFTX2 (see Materials and Methods) for the 8 M urea MD simulations.