Table 1.

Folding and unfolding times (μs) and stabilities (kcal/mol) from simulation and experiment

Param.	Source	300 K		325 K		350 K
τF	expt	7.5		6.5		6.3
	sim:U-A	59.0	(26.0)	12.4	(12.0)	5.3	(1.0)
	sim:U-B	8.2	(3.0)	4.8	(2.0)	4.6	(1.0)
τF,1	sim:U-B	29.2	(8.0)	—		6.3	(1.0)
τF,2	sim:U-B	0.08	(0.1)	—		0.01	(0.02)
A1	sim:U-B	0.977	(0.005)	—		0.974	(0.004)
τU	expt	6.2		1.3		0.4
	sim:F	25.0	(14.4)	—		3.1	(1.1)
ΔGUF	expt	−0.11		−1.07		−1.95
ΔGUF	sim:τF/τU	−0.52	(0.44)	—		−0.48	(0.55)
ΔGUF	sim:REMD	0.28	(0.43)	—		−0.66	(0.56)

U-A and U-B refer to the initial conditions for folding time calculations; stabilities are calculated either from REMD simulations (51) or the ratio of folding times from U-A. Folding/unfolding times are estimated by maximum likelihood from first passage times, either by assuming single-exponential (τ^MFPT) or double-exponential kinetics p(t) = A₁ exp(-t/τ_F,1) + (1 - A₁) exp(-t/τ_F,2) (see SI Appendix).