Table 1.
Comparison between experimental and calculated data
| Force field | Criterion | Folded | Misfolded | All |
|---|---|---|---|---|
| ff03∗ | Sum of NOE violations (Å) | 1.92 | 30.93 | 1.20 |
| ff03w | Sum of NOE violations (Å) | 1.76 | 39.70 | 1.16 |
| ff99SB | Sum of NOE violations (Å) | 3.07 | 31.69 | 1.58 |
| C22/CMAP | Sum of NOE violations (Å) | 2.97 | 33.31 | 4.19 |
| NMR | Sum of NOE violations (Å) | 0.77 | ||
| ff03∗ | RMS Hα c.s.d. (ppm) | 0.31 | 0.34 | 0.21 |
| ff03w | RMS Hα c.s.d. (ppm) | 0.30 | 0.34 | 0.28 |
| ff99SB | RMS Hα c.s.d. (ppm) | 0.38 | 0.38 | 0.35 |
| C22/CMAP | RMS Hα c.s.d. (ppm) | 0.33 | 0.32 | 0.28 |
| NMR | RMS Hα c.s.d. (ppm) | 0.21 | ||
| ff03∗ | RMS 3JHNHα dev. (Hz) | 0.91 | 1.13 | 0.89 |
| ff03w | RMS 3JHNHα dev. (Hz) | 0.92 | 1.25 | 0.91 |
| ff99SB | RMS 3JHNHα dev. (Hz) | 1.32 | 1.80 | 1.41 |
| C22/CMAP | RMS 3JHNHα dev. (Hz) | 1.22 | 1.65 | 1.24 |
| NMR | RMS 3JHNHα dev. (Hz) | 0.96 | ||
| ff03∗ | RMS 3JHαHβ dev. (Hz) | 2.38 | 2.06 | 2.18 |
| ff03w | RMS 3JHαHβ dev. (Hz) | 2.35 | 2.04 | 2.08 |
| ff99SB | RMS 3JHαHβ dev. (Hz) | 2.36 | 2.09 | 2.09 |
| C22/CMAP | RMS 3JHαHβ dev. (Hz) | 2.56 | 2.97 | 2.13 |
| NMR | RMS 3JHαHβ dev. (Hz) | 2.02 |
Match of back-calculated data is estimated from the sum of the NOE violations (Å), and the RMS deviations of Hα chemical shifts at 293 K. Column 2: c.s.d., chemical shift deviation; dev., deviation.