Table 8.

Average percent BII as a function of base-step for EcoR1, from experiments and simulations.

Base Step	Exper	C27		C27_2b		Amber bsc0
		Ave	Diff	Ave	Diff	Ave	Diff
C1pG2	46.7	53.2±4.7	6.5	73.9±8.1	27.2	50.1±13.9	3.4
G2pC3	34.3	3.0±1.3	−31.3	20.0±10.6	−14.3	22.0±5.8	−12.3
C3pG4	56.9	14.8±1.8	−42.1	32.8±7.8	−24.2	13.7±5.1	−43.2
G4pA5	35.6	9.6±0.8	−26.0	32.6±6.5	−3.0	46.6±7.1	11.0
A5pA6	21.1	1.8±0.4	−19.3	8.1±1.6	−13.0	8.0±2.1	−13.2
A6pT7	6.6	0.4±0.2	−6.2	1.0±0.3	−5.6	1.7±0.9	−4.9
T7pT8	7.9	0.6±0.2	−7.3	1.6±0.5	−6.3	0.1±0.1	−7.8
T8pC9	22.3	3.6±0.6	−18.7	11.1±1.4	−11.2	1.6±0.3	−20.8
C9pG10	64.8	8.7±0.5	−56.1	34.6±6.1	−30.2	12.8±3.8	−52.0
G10pC11	47.9	4.1±1.6	−43.9	12.7±3.8	−35.2	42.1±11.3	−5.8
C11pG12’	65.0	20.2±14.5	−44.8	42.9±5.9	−22.1	1.4±0.5	−63.6
Average Difference Correlation			−26.3±5.8 0.47		−12.5±5.1 0.69		−19.0±7.2 0.31

Results obtained over 100 ns simulations. Statistical analysis for the individual base steps accounting for the symmetry of the sequence based on 5 20 ns blocks from which the averages and standard deviations were calculated. The errors for the average differences are the standard error over all the base steps. Correlations are between the experimental and average simulation values over the base steps. Experimental data from reference²⁴ at 297.2 K.