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. Author manuscript; available in PMC: 2012 Jun 12.
Published in final edited form as: Proteins. 2011 Oct 15;79(12):3420–3436. doi: 10.1002/prot.23176

TABLE IV.

pKa values and Hill coefficients of titratable residues in OMTKY3 in the high pH region.

pKa Hill coefficient

Titratable residue PHREM PHMD Expt. PHREM PHMD Expt.
NT-Leu 6.7 (0.4) 6.6 (0.4) 8.0 0.96 (0.14) 1.61 (0.93) 0.88
6.7 (0.4) 6.7 (0.4) 0.84 (0.18) 0.81 (1.22)
6.7 (0.1) 6.7 (0.2) 0.86 (0.11) 0.93 (0.15)
Tyr11 13.8 (4.8) - 10.2 0.39 (0.38) - 0.73
13.1 (4.9) - 0.10 (0.48) -
12.6 (0.5) - 2.29 (0.26) -
Lys13 12.0 (1.2) 11.7 (0.8) 9.9 0.93 (0.34) 22.39 (38.89) 0.69
11.9 (1.2) 12.0 (0.8) 0.44 (0.60) 0.48 (44.64)
12.0 (0.2) 11.6 (0.2) 0.59 (0.07) 0.78 (0.09)
Tyr20 11.5 (0.2) 11.8 (0.3) 11.1 0.78 (0.08) 1.03 (0.20) 0.57
11.5 (0.2) 11.8 (0.3) 0.75 (0.09) 0.87 (0.26)
11.5 (0.1) 11.7 (0.1) 0.74 (0.05) 0.84 (0.08)
Lys29 12.5 (0.6) 12.6 (0.5) 11.1 0.82 (0.12) 4.88 (3.15) 0.87
12.5 (0.6) 12.6 (0.5) 0.65 (0.20) 1.04 (4.97)
12.4 (0.1) 12.5 (0.2) 0.72 (0.08) 1.01 (0.23)
Tyr31 - - >12.5 - - -
- - - -
17.0 (2.0) 19.9 (16.2) 0.35 (0.14) −10.0 (7.9)
Lys34 10.3 (1.4) 10.5 (1.4) 10.1 0.69 (0.19) 1.80 (1.85) 0.66
10.4 (1.4) 10.6 (1.4) 0.36 (0.38) 0.38 (2.33)
10.4 (0.2) 10.4 (0.2) 0.45 (0.04) 0.63 (0.06)
His52 7.5 (0.2) 7.4 (0.2) 7.5 0.93 (0.09) 1.09 (0.25) 0.93
7.5 (0.2) 7.4 (0.2) 0.89 (0.09) 0.91 (0.31)
7.5 (0.1) 7.5 (0.1) 0.90 (0.08) 0.92 (0.09)
Lys55 10.8 (0.1) 10.7 (0.1) 11.1 0.83 (0.08) 0.85 (0.10) 0.64
10.8 (0.1) 10.7 (0.1) 0.82 (0.08) 0.81 (0.11)
10.8 (0.1) 10.8 (0.1) 0.84 (0.06) 0.84 (0.07)

Upper, middle and lower values for each residue are calculated with Method I, Method II and Method III, respectively. Estimated errors are indicated in the brackets.