Table 1.
Validation of ASTEROIDS ensembles by prediction of independent observables
| Passivea | ΔRamab | χ2CV,ASTc | χ2CV,COILd |
|---|---|---|---|
| 1D(NH) | ≥0 | 1.81 (259)e | 3.71 (259) |
| 1D(NH) | >0.05 | 1.66 (134) | 4.05 (134) |
| 1D(NH) | >0.1 | 1.69 (57) | 4.09 (57) |
| Δδ(N) | ≥0 | 1.39 (463) | 17.59 (463) |
| Δδ(N) | >0.05 | 1.72 (207) | 19.79 (207) |
| Δδ(N) | >0.1 | 1.46 (90) | 25.14 (90) |
a Experimental data against which the validity of the ensemble is tested (not included in the selection).
b Amino acids are only included if ΔRama is greater than the reported threshold.
c Reduced χ2 of passive data set compared with the ASTEROIDS selection, calculated with the uncertainty of 1 Hz for 1D(NH) and 0.3 ppm for Δδ(N).
d Reduced χ2 of passive data set compared with the statistical coil description of the protein, calculated with the uncertainty of 1 Hz for 1D(NH) and 0.3 ppm for Δδ(N).
e Number in parentheses refers to number of residues included in the selection.