Table 3:

Comparisons of Asp, Glu, and His pK_a’s from the GPU single-pH simulations and CPU replica-exchange simulations and experiment^a

Res	N	maxd	mud	rmsd	R
Single vs. REX
Asp	48	2.0	0.49	0.66	0.84
Glu	54	1.3	0.28	0.42	0.84
His	18	1.1	0.35	0.44	0.90
Single (REX) vs. experiment
Asp	42	2.7 (2.1)	0.69 (0.75)	0.92 (1.06)	0.78 (0.71)
Glu	54	2.1 (1.2)	0.45 (0.54)	0.61 (0.70)	0.64 (0.53)
His	18	1.6 (1.5)	0.90 (0.67)	1.04 (0.81)	−0.08 (0.16)b

^aThe maximum unsigned deviation (maxd), mean unsigned deviation (mud), root-mean-square deviation (rmsd), and Pearson’s correlation coefficient (R) are listed. The replica-exchange (REX) statistics for His is taken from our previous work,³⁵ and those for Asp and Glu are recalculated. Only residues with NMR determined pK_a’s are included.

^bSee main text for discussion.