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. 2009 Mar 10;10(3):1013–1030. doi: 10.3390/ijms10031013

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).