Table S2.
Parameters for bi-exponential curves A exp(t/τ1) + B exp(t/τ2) + C fitted to the average solvent-accessible surface area of backbone C=0 atoms over time for each forcefield model and starting conformation.
| model | conf | A (nm2) | B (nm2) | C (nm2) | τ1(ns) | τ2 (ns) | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ff94 | 0 | 0.314 | ±0.06 | 0.263 | ±0.101 | 19.46 | ± 0.147 | 13.20 | ±1.22 | 191.22 | ±57.71 | ||
| 1 | 0.127 | 0.06 | 0.422 | 0.054 | 19.50 | 0.008 | 1.85 | 1.44 | 36.41 | 2.56 | |||
| 2 | 0.135 | 1.64 | 0.242 | 1.525 | 19.56 | 0.135 | 36.17 | 25.43 | 92.36 | 105.64 | |||
| 3 | 0.127 | 0.09 | 0.281 | 0.084 | 19.22 | 0.015 | 9.12 | 1.18 | 55.98 | 5.99 | |||
| 4 | 0.220 | 0.12 | 0.382 | 0.051 | 19.90 | 0.105 | 18.18 | 2.49 | 135.26 | 42.12 | |||
| 5 | −0.133 | 0.10 | −0.093 | 0.073 | 19.78 | 0.033 | 12.73 | 1.72 | 84.80 | 12.77 | |||
| 6 | 0.496 | 2.15 | 0.078 | 1.999 | 19.75 | 0.162 | 42.56 | 34.48 | 101.07 | 140.83 | |||
| 7 | 0.149 | 9.51 | −0.145 | 9.481 | 19.33 | 0.047 | 35.93 | 72.40 | 55.47 | 125.59 | |||
| 8 | 0.078 | 0.09 | 0.253 | 0.076 | 19.42 | 0.012 | 6.75 | 0.90 | 47.88 | 4.59 | |||
| 9 | 0.135 | 0.08 | 0.218 | 0.064 | 19.52 | 0.011 | 4.96 | 0.81 | 45.57 | 3.79 | |||
| ff96 | 0 | 0.112 | 0.10 | 0.638 | 0.084 | 20.46 | 0.025 | 10.10 | 1.41 | 67.55 | 9.27 | ||
| 1 | 0.270 | 0.10 | 0.541 | 0.054 | 20.28 | 0.069 | 13.07 | 1.82 | 110.48 | 25.30 | |||
| 2 | 0.265 | 0.14 | 0.442 | 0.075 | 20.16 | 0.179 | 18.05 | 3.11 | 155.05 | 71.44 | |||
| 3 | 0.268 | 0.15 | −0.314 | 0.082 | 20.56 | 0.201 | 19.13 | 3.39 | 160.73 | 82.07 | |||
| 4 | 0.032 | 0.03 | 0.756 | 0.078 | 20.81 | 0.095 | 0.62 | - | 168.33 | 30.95 | |||
| 5 | −0.408 | 0.16 | 0.139 | 0.108 | 20.54 | 0.066 | 16.06 | 2.90 | 98.79 | 26.95 | |||
| 6 | −0.203 | 0.06 | 0.301 | 0.048 | 20.71 | 0.010 | 0.04 | - | 43.51 | 3.10 | |||
| 7 | −0.199 | 0.14 | −0.451 | 0.103 | 20.29 | 0.047 | 12.97 | 2.28 | 84.86 | 18.38 | |||
| 8 | 0.412 | 0.12 | 0.215 | 0.286 | 19.91 | 0.399 | 19.35 | 3.04 | 233.22 | 178.51 | |||
| 9 | 0.043 | 0.05 | 0.523 | 0.221 | 19.91 | 0.242 | 0.70 | - | 258.40 | 98.31 | |||
| ff99 | 0 | 0.153 | 0.07 | 0.423 | 0.057 | 19.90 | 0.014 | 5.79 | 0.74 | 53.42 | 4.59 | ||
| 1 | 0.311 | 0.08 | 0.404 | 0.059 | 19.72 | 0.032 | 9.57 | 1.26 | 79.88 | 11.15 | |||
| 2 | 0.272 | 0.09 | 0.340 | 0.067 | 19.79 | 0.027 | 8.08 | 1.18 | 70.72 | 9.35 | |||
| 3 | 0.187 | 0.06 | 0.577 | 0.098 | 19.64 | 0.144 | 12.41 | 1.21 | 185.05 | 55.65 | |||
| 4 | 0.355 | 0.08 | 0.482 | 0.111 | 19.97 | 0.172 | 14.40 | 1.62 | 183.55 | 67.44 | |||
| 5 | −0.301 | 1.18 | 0.330 | 1.162 | 19.83 | 0.028 | 22.91 | 12.15 | 52.47 | 29.19 | |||
| 6 | 0.306 | 15.03 | 0.421 | 14.842 | 20.03 | 0.204 | 53.59 | 174.55 | 87.42 | 398.29 | |||
| 7 | 0.084 | 0.29 | 0.065 | 0.205 | 19.58 | 0.102 | 23.27 | 5.61 | 109.14 | 47.79 | |||
| 8 | 0.262 | 0.11 | 0.173 | 0.068 | 19.89 | 0.061 | 14.83 | 2.11 | 105.48 | 23.74 | |||
| 9 | 0.309 | 0.13 | 0.445 | 0.062 | 19.82 | 0.093 | 16.30 | 2.56 | 121.68 | 36.46 | |||
| ff99ϕ | 0 | 0.691 | 0.39 | 0.444 | 0.008 | 19.92 | 0.010 | 3.35 | 0.72 | 95.62 | 3.01 | ||
| 1 | 1.018 | 0.21 | 0.758 | 0.022 | 19.80 | 0.005 | 4.52 | 0.78 | 51.41 | 1.65 | |||
| 2 | 1.599 | 0.99 | −0.574 | 0.997 | 20.00 | 0.012 | 25.66 | 9.87 | 50.49 | 18.24 | |||
| 3 | 0.601 | 1.39 | 0.681 | 0.009 | 19.85 | 0.007 | 2.18 | 1.14 | 76.76 | 1.99 | |||
| 4 | 0.985 | 0.13 | 0.461 | 0.011 | 20.23 | 0.016 | 5.78 | 0.67 | 108.88 | 5.16 | |||
| 5 | 0.522 | - | 0.188 | 0.009 | 19.80 | 0.008 | 0.14 | - | 80.45 | 2.28 | |||
| 6 | 0.520 | - | 0.919 | 0.011 | 19.99 | 0.014 | 0.32 | - | 123.03 | 4.24 | |||
| 7 | 0.511 | - | 0.196 | 0.008 | 19.65 | 0.009 | 0.32 | - | 90.98 | 2.56 | |||
| 8 | 0.567 | 0.19 | 0.339 | 0.068 | 19.91 | 0.076 | 4.86 | 0.67 | 255.40 | 31.96 | |||
| 9 | 0.587 | 0.06 | 0.520 | 0.025 | 19.91 | 0.040 | 9.23 | 0.80 | 160.88 | 14.86 | |||
| ffO3 | 0 | 0.402 | 0.11 | 0.372 | 0.056 | 19.74 | 0.134 | 18.01 | 2.42 | 147.19 | 52.60 | ||
| 1 | 0.413 | 0.06 | 0.435 | 0.112 | 19.53 | 0.153 | 10.09 | 1.04 | 181.95 | 55.88 | |||
| 2 | 0.279 | 0.14 | 0.579 | 0.345 | 19.35 | 0.474 | 20.10 | 3.35 | 237.59 | 212.92 | |||
| 3 | 0.134 | 0.09 | 0.294 | 0.044 | 19.50 | 0.080 | 13.43 | 1.60 | 120.90 | 28.45 | |||
| 4 | 0.159 | 0.07 | 0.653 | 0.047 | 19.97 | 0.042 | 10.26 | 1.19 | 92.81 | 14.30 | |||
| 5 | −0.121 | 0.06 | −0.047 | 0.047 | 19.77 | 0.079 | 8.39 | 1.04 | 131.58 | 26.29 | |||
| 6 | 0.169 | 0.45 | 0.626 | 0.346 | 19.70 | 0.775 | 35.17 | 11.06 | 230.31 | 399.18 | |||
| 7 | −0.127 | 0.20 | −0.154 | 0.114 | 19.54 | 0.108 | 19.30 | 3.82 | 114.75 | 44.76 | |||
| 8 | 0.163 | 0.12 | 0.313 | 0.091 | 19.55 | 0.039 | 12.76 | 1.95 | 81.74 | 15.11 | |||
| 9 | 0.141 | 0.08 | −0.012 | 0.048 | 19.48 | 0.057 | 10.94 | 1.45 | 103.82 | 19.78 | |||
Blank error estimates represent cases where the fitted τ1 was very close to zero, which our error model treats poorly (see Methods).