TABLE 2.

Comparison of 305-K equilibrium ensemble simulation results to experimental values

	AMBER-94		AMBER-GS		AMBER-99		AMBER-99φ
Metric	A21	Fs	A21	Fs	A21	Fs	A21	Fs	Experimental (Fs)
v*	0.35	0.36	0.68	0.70	0.06	0.06	0.26	0.26	0.036
w*	1.66	1.67	3.70	3.70	0.70	0.70	1.27	1.26	∼1.3
〈% 310〉eq	6.40	6.40	0.15	0.04	16.0	16.5	17.8	17.3	∼16%
	0.15	0.11	0.12	0.08	0.00	0.00	0.06	0.05	0.06
〈τcoil (ns)〉	0.21	0.24	0.32	0.38	0.81	0.89	0.26	0.28	0.3
〈Rg (Å)〉eq	9.32	9.40	9.56	9.55	7.32	7.97	9.02	9.24	9†
〈RMSD (Å)〉eq	3.60	4.00	1.88	2.59	7.85	7.68	5.13	5.31	–

^*Calculated using 30° cutoffs as described in the text.

^†Measured at ∼283 K.