Table 1.

Average S² from MD and NMR

	TEM-1			PSE-4		TEM-1/BZP	PSE-4/CBC
	MD1∗	MD2†	NMR‡	MD2†	NMR§	MD2†	MD2†
All residues¶	0.853	0.873	0.886	0.868	0.861	0.876	0.868
α-Helices	0.896	0.907	0.904	0.897	0.881	0.908	0.900
β-Strands	0.876	0.889	0.877	0.878	0.855	0.894	0.877
All loops	0.797	0.829	0.869	0.805	0.824	0.835	0.799
Ω Loop||	0.748	0.834	0.899	0.849	0.885	0.843	0.813

^∗Previous simulations from our group (31).

^†Present work.

^‡NMR relaxation from our group (18) and its reanalysis (31).

^§NMR relaxation from our group (19).

^¶Except N-terminus and prolines.

^||The Ω loop spans residues 161–179.