Table 3.
Results of curve fitting of simulations started in various starting structures. In the “Group” column we list entries of the form “X, structural metric,” where X stands for trajectories started in structures 4, 7, 8, or the remaining structures Γ. “Folding metric” refers to the characteristics displayed in the Figures. “Structural” is folding as assessed by the requirement that all three helices and all three core phenylalanine contacts be present. “W-H dist” refers to the formation of nativelike (<7.25 Å) distances between Trp23 and His27, the spectroscopic probe used in experiments. “Total amplitude” refers to the zeroth-order term in the exponential fit, and “A” is the amplitude of each exponential. The rates k are reported with values defining the 95 % confidence intervals reported by the fitting procedure.
Group | Figure | Total amplitude | A | (k ± ki) / μs-1 | τ/ns |
---|---|---|---|---|---|
4, W-H dist | 5(a) | 0.748 | -0.227 | 1.84±0.31 | 543 |
-0.320 | 29.63±2.34 | 34 | |||
4, structural | 6(a) | 0.658 | -0.639 | 1.34±0.06 | 746 |
| |||||
7, W-H dist | 5(b) | 0.810 | -0.266 | 2.85±0.42 | 351 |
-0.557 | 16.63±0.90 | 60 | |||
7, structural | 6(b) | 0.756 | -0.487 | 2.40±0.16 | 417 |
-0.309 | 24.31±1.71 | 41 | |||
| |||||
8, W-H dist | 5(c) | 0.950 | -0.541 | 0.44±0.27 | 2272 |
-0.335 | 28.17 ± 1.72 | 36 | |||
8, structural | 6(c) | 0.578 | -0.589 | 0.22±0.15 | 4618 |
Γ, W-H dist | 5(d) | 0.674 | -0.450 | 0.63±0.11 | 1589 |
-0.113 | 21.26 ± 1.58 | 47 | |||
Γ, structural | 6(d) | 0.025 | -0.025 | 0.24±0.47 | 4167 |