Table 2.

Peak positions (Å^-1) from experimental and computed solution X-ray scattering profiles.

	Experiment		MD Simulation
	Assignmenta	First Derivativeb	Drude-2013c	Drude-New
EcoRI (12 bp)
P1	0.48	0.46	0.51	0.49
P2d	-	0.76	0.79	0.76
P3	1.14	1.12	1.12	1.07
P4	1.54	1.51	1.49	1.50
P5	1.87	1.83	1.80	1.88
1DCV (8 bp)
P1		0.51	0.52	0.52
P2d		0.76	0.82	0.81
P3		1.18	1.11	1.09
P4		1.53	1.50	1.47
P5		1.79	1.80	1.86

^aAssigned peak positions for EcoRI are from work by Zuo and Tiede,⁹⁰ as reported by Schwieters and Clore.⁸¹

^bComputed from zero-crossing points in the first derivative of the scattering profiles.

^cDrude-2013 results are taken from a previous study by Savelyev and MacKerell.²⁸

^dPlateau position estimated from first-derivative plots.