. Author manuscript; available in PMC: 2014 Dec 10.

Published in final edited form as: J Chem Theory Comput. 2013 Dec 10;9(12):5430–5449. doi: 10.1021/ct400781b

Table 2.

Comparison of experimental and calculated NMR ³J-couplings for and the percent secondary structures for (Ala)₅ in aqueous solution.

		χ²	α+	C5	PPII
Drude-1	Average	6.3	99.6	0.1	6.3
	Std error	0.1	0.1	0.1	0.1

Drude-2	Average	4.3	0.3	89.0	10.5
	Std error	0.3	0.2	2.2	2.1

Drude-3	Average	2.3	2.1	72.9	24.6
	Std error	0.3	0.6	2.8	2.3

C36	Reference ⁵	1.2	13.1	30.8	51.9
			1.3	1.3	1.1

χ² values calculated following the approach of Best and Hummer⁵⁷ with values averaged over residues 2 through 4. Statistical analysis from block error analysis using 2 ns blocks from 2 – 10 ns with Drude-1 and 2 – 12 ns with Drude-2 and 3.