TABLE 5.

O–D stretching frequencies (in cm⁻¹) of W402 in ASR

Donor…acceptor	FTIRa	Deprotonated Asp-75
		QM/MM	Empirical equation
W402…Asp-75	>2500	2376	2392
W402…Tyr-51	>2500	2573	2583

^a See Ref. 11.