Table 5.
Results on NMR assignment and final structure calculation for five proteins, ubiquitin, hSRI, pol η UBZ, GB1 and FF2, using the Hα chemical shifts predicted by Hash. A: Summary of the Hα resonance assignment results computed by Nasca, using the Hα chemical shifts predicted by Hash. B: Summary of side-chain resonance assignment results, computed by Nasca using the Hα chemical shifts predicted by Hash. Nasca (Zeng et al., 2010, 2011b) does not use any TOCSY data, but assigns the side-chain resonances using the NOESY data. C: Summary of NOE assignment results, computed by Nasca using the Hα chemical shifts predicted by Hash. D: Summary of final calculated structures, using the Hα chemical shifts predicted by Hash.
| A: Summary of Hα resonance assignments | |||||
|---|---|---|---|---|---|
| ubiquitin | hSRI | pol η UBZ | GB1 | FF2 | |
| Percentage of correct Hα resonance assignments (%) |
90.3 | 81.8 | 93.8 | 77.6 | 84.5 |
| B: Summary of side-chain resonance assignments | |||||
| ubiquitin | hSRI | pol η UBZ | GB1 | FF2 | |
| Completeness (%) | 90.5 | 88.2 | 88.1 | 99.3 | 92.2 |
| Correctness (%) | 80.2 | 75.8 | 87.0 | 78.9 | 74.1 |
| C: Summary of NOE assignments | |||||
| ubiquitin | hSRI | pol η UBZ | GB1 | FF2 | |
| Total # of assigned NOEs | 1588 | 3367 | 898 | 1537 | 1331 |
| Percentage of correct NOE assignments (%) | 80.1 | 84.6 | 87.4 | 86.1 | 80.8 |
| D: Summary of final calculated structures | |||||
| ubiquitin | hSRI | pol η UBZ | GB1 | FF2 | |
| Average RMSD to mean coordinates SSE region (backbone, heavy) (Å) Ordered region (backbone, heavy) (Å) |
0.33, 0.71 0.41, 0.79 |
0.29, 0.78 0.38, 0.82 |
0.17, 0.44 0.19, 0.51 |
0.46, 0.71 0.50, 0.72 |
0.33, 0.74 0.37, 0.96 |
| RMSD to reference structure SSE region (backbone, heavy) (Å) Ordered region (backbone, heavy) (Å) |
0.65, 1.80 1.33, 2.64 |
1.70, 2.65 1.84, 2.85 |
0.80, 1.46 1.15, 2.02 |
1.26, 2.40 1.54, 2.32 |
0.96, 1.94 1.77, 3.15 |