Table 2.

Quantitative analysis of Ramachandran maps obtained using the PACSY approach, focusing on chemical-shift combinations of confined helix and sheet, Points 1–5, and the full heterogeneous GGAGG peak (bold). Since for the PACSY approach in clean cases no population of incorrect secondary structure is produced, the R values tend to be infinity (division by 0) or very high, which hence represents a clean prediction. N stands for the number of PACS entries at the respective chemical-shift grid point. The underlining in the sec. structure column denotes the excess of helical content

Scenario	Sec. struct	N	Circular variance V		Entropy S				Flatness F	R
			ϕ	ψ	ϕ	ψ	Total	ΔStotal
Conf. H	H	2030	0.04	0.06	0.96	1.16	2.02	0.00	0.666	115.9
Conf. E	E	105	0.12	0.08	1.70	1.55	3.04	1.02	0.911	inf
Point 1	H	1303	0.02	0.04	0.88	0.99	1.83	− 0.19	0.645	419.6
Point 2	E	60	0.09	0.09	1.51	1.45	2.61	0.59	0.786	inf
Point 3	H	6	0.28	0.22	1.36	1.09	1.36	− 0.66	0.671	0.72
Point 4	E	20	0.06	0.07	1.31	1.0.37	2.26	0.24	0.790	inf
Point 5	H + E	422	0.17	0.74	1.64	2.45	3.71	1.70	0.860	1.54
Whole sample	H + E	13,565	0.17	0.80	1.78	2.36	3.94	1.92	0.869	1.52