Table 1.

Average calculated S-values under different conditions compared with experimental Φ-values

T (K)	〈tTS〉 (nsec)	〈S a〉	R (298 K)b	R (343 K)c
333d	1.8 ± 0.2	0.47 ± 0.03	0.69	0.74
373	12.5 ± 10.4	0.41 ± 0.05	0.74	0.75
398	6.1 ± 3.1	0.45 ± 0.05	0.69	0.73
448	1.0 ± 0.5	0.43 ± 0.04	0.73	0.75
473	0.4 ± 0.2	0.43 ± 0.04	0.72	0.72
498	0.2 ± 0.1	0.40 ± 0.03	0.63	0.65
Average	—	0.43	0.71	0.73

^a Average S for the 26 positions considered in Oliveberg et al. (1998). Errors are based on deviations within randomly chosen ensembles from a set of 100 simulations at 498 K (see Materials and Methods).

^b Correlation between average S-values and 298 K Φ-values from Oliveberg et al. (1998).

^c Correlation between average S-values and extrapolated 343 K Φ-values from Oliveberg et al. (1998).

^d 333 K simulations were solvated in 8 M urea.