Table 1.

The relative binding energy ΔΔG_bind and the effective sulfation energy E^eff are computed for different tyrosines of interest for HIV antibodies, 412d and 47e

Antibody	Index	ΔΔGbind	EαPα	EβPβ	−ErsaPrsa	Eeff
47e	Y100a	−1.51	0	0	−2.94	−19.05
	Y100g	24.54	0	0	−2.61	7.33
	Y100h	22.21	0	0	−2.39	5.22
412d	Y96	31.60	0	10.99	−1.76	26.23
	Y100	25.59	0	0	−2.83	8.16
	Y100c	7.03	0	0	−3.01	−10.58
	Y100l	28.62	0	2.75	−1.65	15.12

Note: The unit is kcal/mol. The contributions of secondary structure unfolding and solvent exposure are also shown. The sequence of the variable loop, CDR3, in the antibody 47e is GGEDGDYLSDPFYYNHGMDVW, where the examined tyrosines are 100a, 100 g and 100 h, shown in boldface and underlined. The CDR3 sequence of the antibody 412d is YCASPYPNDYNDYAPEEGMSWYFDL, where the examined tyrosines are 96, 100, 100C and 100L. The experimentally validated tyrosines that undergo sulfation are highlighted using boldface font.