. Author manuscript; available in PMC: 2008 Jul 15.

Published in final edited form as: J Phys Chem B. 2008 Apr 10;112(17):5470–5478. doi: 10.1021/jp711484f

TABLE 3.

Mean Absolute Deviations (MADs) and Root-Mean-Square Deviations (RMSDs) of Dipole Moments for Ac–X–NHMe, Not Used for Parametrization, Calculated by the EPAC Method

group	X	no.^a		mad^b	rmsd^c
aliphatic	Ala	5		0.41	0.44
	Val	4		0.17	0.20
	Leu	15		0.14	0.20
	Ile	14		0.18	0.22
			av.^d	0.19	0.25
nonpolar	Gly	2		0.58	0.58
	Pro	4		0.47	0.52
	Cys	10		0.27	0.38
	Met	15		0.41	0.54
			av.^d	0.38	0.49
aromatic	His(δ)^k	2		1.07	1.09
	His(ε)^k	8		0.58	0.71
	Phe	5		0.27	0.34
	Tyr	4		1.22	1.23
	Trp	8		1.30	1.45
			av.^d	0.87	1.05
polar	Asn	3		0.28	0.36
	Gln	4		0.36	0.54
	Ser	4		0.28	0.30
	Thr	2		0.27	0.28
			av.^d	0.30	0.40
charged-neutral	Lys	15		0.53	0.64
	Arg	5		1.15	1.44
	Asp	8		0.42	0.49
	Glu	12		0.40	0.45
			av.^d	0.55	0.72
charged-ionized	Lys⁺	3		2.16	2.64
	Arg⁺	5		0.91	1.08
	His⁺	5		1.49	1.70
	Asp⁻	5		0.45	0.50
	Glu⁻	5		0.60	0.79
			av.^d	1.03	1.41
			overall av.^e	0.54	0.79

Number of conformations considered.

Mean absolute deviations from dipole moments calculated at the B3LYP/6-31G(d,p)//HF/6-31G(d,p) level.

Root-mean-square deviations from dipole moments calculated at the B3LYP/6-31G(d,p)//HF/6-31G(d,p) level.

Average values for each group.

Overall mean values for all 172 conformations.