Table 2.

Summary of pK_a values for the denatured states of WT and K12M NTL9

Residue	Frag∗	WT		K12M
		D†	D1	D†	D1	D2
Asp8	3.84	3.22	3.18	3.80	4.23	3.42
Glu17	4.11	3.93	3.88	4.11	4.11	4.20
Asp23	4.11	3.95	4.02	3.91	3.87	4.04
Glu38	4.63	3.86	3.79	4.11	4.11	4.15
Glu48	4.31	4.50	4.48	4.74	4.99	4.58
Glu54	4.32	4.16	4.16	4.25	4.29	4.23

Conformational clusters D1 and D2 are defined in the main text.

^∗Measured pK_a for the fragment peptides (31,32), which were used to calibrate the denatured-state pK_a (see main text and Table S1). Based on our earlier work (34), I estimated a SD of 0.16 pH units for the calculated pK_a.

^†All conformations sampled from the last 50 ns simulations.