Table S1.
Parameters for bi-exponential curves A exp(t/τ1) + B exp(t/τ2) + C fitted to the average radius of gyration over time for each forcefield model and starting conformation.
model | conf | A (Å) | B(Å) | C(Å) | τ1(ns) | τ2 (ns) | |||||
---|---|---|---|---|---|---|---|---|---|---|---|
ff94 | 0 | 5.033 | ± 0.345 | 0.794 | ± 0.004 | 7.795 | ± 0.001 | 2.493 | ± 0.360 | 57.757 | ±0.354 |
l | 5.006 | 0.704 | 0.517 | 0.004 | 7.820 | 0.001 | 1.967 | 0.473 | 48.438 | 0.259 | |
2 | 4.950 | 0.374 | 0.461 | 0.003 | 8.147 | 0.002 | 2.507 | 0.389 | 84.182 | 0.751 | |
3 | 5.018 | 0.397 | 0.846 | 0.005 | 8.133 | 0.001 | 2.506 | 0.426 | 45.982 | 0.345 | |
4 | 4.981 | 0.744 | 1.107 | 0.007 | 8.240 | 0.001 | 2.187 | 0.623 | 40.717 | 0.362 | |
5 | 5.070 | 41.314 | 0.561 | 0.003 | 7.656 | 0.004 | 0.867 | 5.824 | 134.93 | 1.281 | |
6 | 5.014 | - | 1.404 | 0.004 | 7.948 | 0.001 | 0.157 | - | 61.837 | 0.449 | |
7 | 4.952 | - | 0.460 | 0.002 | 7.678 | 0.001 | 0.370 | - | 81.967 | 0.448 | |
8 | 5.032 | 0.693 | 0.663 | 0.004 | 7.864 | 0.001 | 1.953 | 0.460 | 49.997 | 0.282 | |
9 | 5.020 | 1.677 | 0.444 | 0.004 | 8.241 | 0.001 | 1.533 | 0.717 | 42.272 | 0.256 | |
ff96 | 0 | 5.043 | 0.662 | 0.992 | 0.009 | 9.350 | 0.002 | 2.454 | 0.688 | 43.309 | 0.563 |
1 | 4.955 | 0.587 | 0.566 | 0.008 | 8.929 | 0.002 | 2.456 | 0.606 | 43.875 | 0.476 | |
2 | 4.979 | 4.446 | 0.500 | 0.006 | 9.163 | 0.002 | 1.442 | 1.670 | 50.432 | 0.543 | |
3 | 4.837 | 0.832 | 0.239 | 0.004 | 9.379 | 0.005 | 2.177 | 0.668 | 99.665 | 1.574 | |
4 | 4.807 | 0.364 | 1.074 | 0.007 | 9.697 | 0.004 | 3.115 | 0.583 | 74.105 | 1.387 | |
5 | −1.262 | 1.172 | 1.304 | 1.176 | 9.037 | 0.004 | 26.411 | 7.628 | 41.577 | 11.188 | |
6 | −1.433 | 0.108 | 1.515 | 0.019 | 8.750 | 0.001 | 4.805 | 0.474 | 36.572 | 0.632 | |
7 | −1.541 | 0.962 | 1.045 | 0.964 | 8.997 | 0.005 | 31.123 | 7.958 | 51.380 | 13.122 | |
8 | 0.550 | 0.016 | 0.400 | 0.010 | 8.444 | 0.012 | 18.133 | 0.522 | 124.259 | 5.210 | |
9 | 0.522 | 0.028 | 0.404 | 0.030 | 8.628 | 0.001 | 7.164 | 0.402 | 30.423 | 0.610 | |
ff99 | 0 | 1.113 | 0.027 | 0.779 | 0.006 | 7.840 | 0.002 | 7.309 | 0.227 | 66.321 | 0.655 |
1 | 0.963 | 0.014 | 0.332 | 0.004 | 7.921 | 0.008 | 10.618 | 0.227 | 138.224 | 2.921 | |
2 | 0.771 | 0.016 | 0.561 | 0.005 | 8.095 | 0.007 | 11.026 | 0.286 | 114.416 | 2.380 | |
3 | 1.067 | 0.026 | 0.672 | 0.007 | 8.477 | 0.003 | 7.963 | 0.268 | 79.218 | 1.161 | |
4 | 1.440 | 0.014 | 0.604 | 0.006 | 8.258 | 0.013 | 14.344 | 0.403 | 141.921 | 5.159 | |
5 | 1.009 | - | 0.612 | 0.002 | 7.829 | 0.002 | 0.055 | - | 81.050 | 0.513 | |
6 | 1.096 | - | 1.305 | 0.004 | 8.079 | 0.001 | 0.149 | - | 45.977 | 0.327 | |
7 | −1.639 | 0.077 | 0.604 | 0.003 | 7.716 | 0.005 | 3.980 | 0.195 | 125.616 | 1.470 | |
8 | 1.128 | 0.022 | 0.494 | 0.014 | 7.866 | 0.001 | 7.816 | 0.279 | 41.492 | 0.485 | |
9 | 0.533 | 0.021 | 0.089 | 0.010 | 8.270 | 0.017 | 23.216 | 0.601 | 143.168 | 7.718 | |
ff99ϕ | 0 | 1.020 | 0.028 | 0.630 | 0.021 | 8.386 | 0.035 | 8.861 | 0.622 | 77.890 | 14.298 |
1 | 1.160 | 0.029 | 0.437 | 0.017 | 7.850 | 0.030 | 12.616 | 0.599 | 174.122 | 11.908 | |
2 | 0.708 | 0.138 | 0.639 | 0.154 | 8.289 | 0.006 | 17.907 | 2.385 | 53.769 | 4.931 | |
3 | 1.388 | 0.240 | 0.942 | 0.013 | 8.387 | 0.008 | 4.552 | 0.780 | 80.028 | 2.651 | |
4 | 1.479 | 0.199 | 1.406 | 0.114 | 8.655 | 0.003 | 5.569 | 1.561 | 23.287 | 1.543 | |
5 | 0.358 | - | 0.872 | 0.006 | 7.841 | 0.008 | 0.095 | - | 116.315 | 2.487 | |
6 | 0.587 | 0.049 | 1.159 | 0.056 | 7.737 | 0.073 | 11.707 | 0.863 | 232.291 | 31.895 | |
7 | 0.497 | - | 0.437 | 0.012 | 7.852 | 0.015 | 0.128 | - | 155.409 | 4.771 | |
8 | 1.197 | 0.031 | 0.332 | 0.009 | 7.963 | 0.016 | 12.026 | 0.645 | 123.404 | 5.806 | |
9 | 0.545 | - | 0.624 | 0.008 | 8.160 | 0.003 | 0.482 | - | 47.257 | 0.713 | |
ff03 | 0 | 1.285 | 0.027 | 0.630 | 0.011 | 8.386 | 0.006 | 8.861 | 0.381 | 77.890 | 2.070 |
1 | 0.931 | 0.024 | 0.533 | 0.009 | 7.943 | 0.014 | 8.203 | 0.255 | 140.234 | 4.637 | |
2 | 0.583 | 0.015 | 0.218 | 0.008 | 8.442 | 0.018 | 13.182 | 0.433 | 128.283 | 6.417 | |
3 | 0.382 | 0.016 | 0.825 | 0.057 | 8.213 | 0.068 | 12.315 | 0.392 | 251.316 | 29.238 | |
4 | 1.795 | 0.049 | 0.839 | 0.018 | 8.550 | 0.004 | 6.876 | 0.450 | 52.116 | 1.267 | |
5 | 0.657 | 0.356 | 0.361 | 0.005 | 8.190 | 0.003 | 2.423 | 0.369 | 58.054 | 0.680 | |
6 | 0.834 | 0.044 | 0.664 | 0.019 | 8.273 | 0.042 | 22.166 | 1.213 | 143.512 | 17.958 | |
7 | −0.681 | 0.026 | 0.352 | 0.033 | 8.085 | 0.002 | 9.314 | 0.451 | 38.338 | 1.003 | |
8 | 0.525 | 0.019 | 0.833 | 0.020 | 8.202 | 0.005 | 11.543 | 0.452 | 67.408 | 1.962 | |
9 | 0.448 | 0.275 | 0.571 | 0.008 | 8.487 | 0.002 | 2.592 | 0.343 | 35.544 | 0.396 |
Blank error estimates represent cases where the fitted τ1 was very close to zero, which our error model treats poorly (see Methods).