Table 3.

Overview of the prediction accuracy of the Small Dataset (242 Residues) I. The table shows the RMSD values for each of the residues from the whole dataset and the dataset following removal of non-physical values and of all outliers outside of a range of 3, 5, 7 and 10 pH units. Figures marked in bold indicate significant results (P = 0.05).

	AMBER COMPLETE	TRUE	WITHIN10	WITHIN7	WITHIN5	WITHIN3	PARSE COMPLETE	TRUE	WITHIN10	WITHIN7	WITHIN5	WITHIN3
ARG	*	*	*	*	*	*	*	*	*	*	*	*
ASP	2.078	1.787	2.079	2.077	1.691	1.781	3.774	1.582	2.142	1.912	1.53	1.267
CYS	*	*	*	*	*		*	*	*	*	*
GLU	1.641	1.416	1.603	1.603	1.294	1.047	3.041	1.474	1.71	1.71	1.334	1.051
HIS	2.786	1.689	1.689	1.689	1.347	1.118	2.736	1.809	1.81	1.81	1.488	1.402
LYS	1.291	1.29	1.291	1.291	1.291	1.291	1.278	1.278	1.278	1.278	1.278	1.278
TYR	2.06	1.297	1.297	1.297	1.933	0.766	2.368	1.262	1.262	1.262	1.871	0.792
	MCCE COMPLETE	TRUE	WITHIN10	WITHIN7	WITHIN5	WITHIN3	UHBD COMPLETE	TRUE	WITHIN10	WITHIN7	WITHIN5	WITHIN3
ARG	*	*	*	*	*	*	*	*	*	*	*	*
ASP	1.915	1.735	1.921	1.731	1.319	1.419	0.95	0.824	0.838	0.842	0.89	0.641
CYS	*	*	*	*	*		*	*	*	*	*
GLU	1.575	1.185	1.237	1.237	1.188	0.893	0.508	0.478	0.493	0.493	0.442	0.395
HIS	1.985	1.584	1.584	1.584	1.056	1.593	0.634	0.453	0.453	0.453	0.494	0.428
LYS	1.152	1.152	1.152	1.152	1.152	1.152	0.412	0.412	0.412	0.412	0.412	0.412
TYR	6.027	1.373	1.373	1.373	1.456	1.419	0.687	0.582	0.582	0.582	0.61	0.631
	PROPKA COMPLETE	TRUE	WITHIN10	WITHIN7	WITHIN5	WITHIN3
ARG	*	*	*	*	*	*
ASP	1.827	1.826	1.806	1.809	0.879	0.745
CYS	*	*	*	*	*
GLU	0.987	0.773	0.959	0.959	0.781	0.632
HIS	2.235	2.11	2.11	2.11	1.724	2.172
LYS	0.394	0.394	0.394	0.394	0.394	0.394
TYR	1.533	0.992	0.991	0.991	0.572	1.011

Outliers

COMPLETE 0 removed

TRUE 25 removed

WITHIN 10 11 removed

WITHIN 7 13 removed

WITHIN 5 34 removed

WITHIN 3 54 removed