Skip to main content
. Author manuscript; available in PMC: 2019 Dec 27.
Published in final edited form as: J Chem Inf Model. 2019 Nov 14;59(11):4821–4832. doi: 10.1021/acs.jcim.9b00754

Table 4:

Error analysis for the pKa’s of histidines in RNase A.

Residue Fita Bootstrapb
H12 7.5±0.11 7.5±0.08
H48 7.6±0.14 7.7±0.13
H105 6.7±0.04 6.8±0.06
H119 5.6±0.07 5.7±0.06
a

pKa’s and fitting errors based on the first set of simulations.

b

pKa’s and errors estimated from the bootstrap method using three sets of simulations.