Table 4. Comparison of chemical shifts predicted using various methods to experimental values measured for ubiquitin corrected for random coil effects.
The RMSD values are computed after linear regression. The predictions are done using a single X-ray structure (1UBQ) and five NMR-derived ensembles of varying size (indicated in parentheses for 1UBQ) without further refinement of the structure.
| Cα | Cβ | C′ | Hα | HN | N | |
|---|---|---|---|---|---|---|
| RMSD (r) | RMSD (r) | RMSD (r) | RMSD (r) | RMSD (r) | RMSD (r) | |
| ProCS15 | ||||||
| 1UBQ (1) | 1.7 (0.74) | 2.0 (0.50) | 1.7 (0.85) | 0.3 (0.80) | 0.6 (0.94) | 3.7 (0.80) |
| 1D3Z (10) | 1.3 (0.81) | 1.7 (0.62) | 1.7 (0.76) | 0.3 (0.81) | 0.5 (0.66) | 3.2 (0.83) |
| 2K39 (116) | 1.1 (0.84) | 1.7 (0.52) | 1.7 (0.69) | 0.3 (0.81) | 0.5 (0.61) | 3.6 (0.69) |
| 1XQQ (128) | 1.1 (0.84) | 1.8 (0.49) | 1.6 (0.74) | 0.3 (0.82) | 0.5 (0.61) | 3.7 (0.73) |
| 2LJ5 (301) | 1.1 (0.86) | 1.7 (0.55) | 1.6 (0.69) | 0.3 (0.82) | 0.6 (0.58) | 3.6 (0.74) |
| 2KOX (640) | 1.0 (0.89) | 1.7 (0.56) | 1.6 (0.71) | 0.2 (0.86) | 0.5 (0.65) | 3.5 (0.78) |
| CheShift-2 | ||||||
| 1UBQ | 1.9 (0.58) | 1.9 (0.47) | ||||
| 1D3Z | 1.3 (0.76) | 1.3 (0.70) | ||||
| 2K39 | 1.3 (0.80) | 1.5 (0.62) | ||||
| 1XQQ | 1.3 (0.81) | 1.6 (0.56) | ||||
| 2LJ5 | 1.2 (0.82) | 1.4 (0.65) | ||||
| 2KOX | 1.2 (0.83) | 1.4 (0.66) | ||||
| CamShift | ||||||
| 1UBQ | 1.7 (0.75) | 1.9 (0.58) | 1.2 (0.74) | 0.3 (0.71) | 0.6 (0.52) | 4.5 (0.54) |
| 1D3Z | 1.0 (0.87) | 1.2 (0.75) | 0.9 (0.85) | 0.3 (0.80) | 0.5 (0.70) | 2.7 (0.72) |
| 2K39 | 1.1 (0.84) | 1.2 (0.80) | 1.0 (0.83) | 0.2 (0.87) | 0.4 (0.73) | 2.9 (0.65) |
| 1XQQ | 1.1 (0.84) | 1.2 (0.77) | 0.9 (0.85) | 0.2 (0.87) | 0.5 (0.68) | 2.9 (0.64) |
| 2LJ5 | 1.0 (0.86) | 1.4 (0.68) | 0.9 (0.85) | 0.2 (0.87) | 0.5 (0.71) | 3.1 (0.59) |
| 2KOX | 1.0 (0.88) | 1.1 (0.78) | 0.9 (0.85) | 0.2 (0.85) | 0.4 (0.73) | 2.8 (0.67) |
| PPM_One | ||||||
| 1UBQ | 0.7 (0.94) | 1.1 (0.84) | 0.9 (0.85) | 0.2 (0.87) | 0.6 (0.49) | 2.2 (0.81) |
| 1D3Z | 0.6 (0.96) | 0.9 (0.88) | 0.8 (0.89) | 0.2 (0.89) | 0.4 (0.78) | 1.8 (0.89) |
| 2K39 | 0.8 (0.95) | 1.0 (0.88) | 0.8 (0.89) | 0.2 (0.92) | 0.4 (0.78) | 2.2 (0.81) |
| 1XQQ | 0.8 (0.91) | 1.1 (0.84) | 0.8 (0.88) | 0.2 (0.92) | 0.4 (0.73) | 2.2 (0.82) |
| 2LJ5 | 0.6 (0.95) | 0.9 (0.88) | 0.8 (0.89) | 0.2 (0.93) | 0.4 (0.74) | 2.1 (0.84) |
| 2KOX | 0.6 (0.96) | 0.9 (0.89) | 0.8 (0.89) | 0.2 (0.93) | 0.4 (0.78) | 2.0 (0.85) |
| Sparta+ | ||||||
| 1UBQ | 0.7 (0.94) | 1.0 (0.85) | 0.9 (0.86) | 0.2 (0.85) | 0.6 (0.48) | 2.0 (0.84) |
| 1D3Z | 0.6 (0.95) | 0.9 (0.87) | 1.0 (0.83) | 0.2 (0.86) | 0.4 (0.77) | 1.8 (0.88) |
| 2K39 | 0.7 (0.95) | 0.9 (0.88) | 1.0 (0.85) | 0.2 (0.89) | 0.4 (0.78) | 2.2 (0.83) |
| 1XQQ | 0.7 (0.93) | 1.0 (0.86) | 1.0 (0.84) | 0.2 (0.92) | 0.4 (0.72) | 2.2 (0.82) |
| 2LJ5 | 0.6 (0.96) | 0.9 (0.88) | 1.0 (0.84) | 0.2 (0.91) | 0.4 (0.76) | 2.1 (0.84) |
| 2KOX | 0.6 (0.96) | 0.9 (0.89) | 1.0 (0.84) | 0.2 (0.91) | 0.4 (0.77) | 2.0 (0.86) |
| shAIC | ||||||
| 1UBQ | 0.7 (0.93) | 1.1 (0.83) | 0.8 (0.89) | 0.3 (0.82) | 0.5 (0.69) | 2.0 (0.84) |
| 1D3Z | 0.6 (0.95) | 1.0 (0.85) | 0.7 (0.91) | 0.2 (0.85) | 0.4 (0.77) | 1.8 (0.87) |
| 2K39 | 0.7 (0.94) | 1.0 (0.84) | 0.7 (0.92) | 0.2 (0.85) | 0.4 (0.78) | 2.1 (0.83) |
| 1XQQ | 0.7 (0.94) | 1.1 (0.80) | 0.7 (0.91) | 0.2 (0.85) | 0.4 (0.72) | 2.2 (0.82) |
| 2LJ5 | 0.6 (0.95) | 1.0 (0.86) | 0.7 (0.91) | 0.2 (0.86) | 0.4 (0.75) | 2.1 (0.84) |
| 2KOX | 0.7 (0.94) | 1.0 (0.85) | 0.7 (0.91) | 0.2 (0.85) | 0.4 (0.74) | 2.0 (0.86) |
| ShiftX2 | ||||||
| 1UBQ | 0.5 (0.97) | 0.4 (0.97) | 0.4 (0.97) | 0.1 (0.99) | 0.1 (0.98) | 1.3 (0.94) |
| 1D3Z | 0.4 (0.98) | 0.7 (0.94) | 0.6 (0.95) | 0.1 (0.96) | 0.2 (0.93) | 1.6 (0.91) |
| 2K39 | 0.4 (0.98) | 0.7 (0.93) | 0.7 (0.93) | 0.1 (0.98) | 0.2 (0.92) | 2.1 (0.85) |
| 1XQQ | 0.5 (0.97) | 0.8 (0.91) | 0.7 (0.93) | 0.1 (0.99) | 0.3 (0.90) | 2.0 (0.86) |
| 2LJ5 | 0.4 (0.98) | 0.6 (0.95) | 0.7 (0.94) | 0.1 (0.98) | 0.3 (0.92) | 1.9 (0.87) |
| 2KOX | 0.4 (0.98) | 0.6 (0.95) | 0.7 (0.93) | 0.1 (0.98) | 0.2 (0.92) | 1.8 (0.88) |