deletions | additions       diff --git a/subsection_Comparison_to_experimental_chemical__.tex b/subsection_Comparison_to_experimental_chemical__.tex  index 004d201..d5d35ba 100644  --- a/subsection_Comparison_to_experimental_chemical__.tex  +++ b/subsection_Comparison_to_experimental_chemical__.tex 
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\subsection{Comparison to experimental chemical shifts} shifts using single structures}  Table \ref{table:vsexp} shows the comparison of QM, ProCS15 and several commonly chemical shift predictors to experimental values. The first two rows use the OPBE98/6-31G(d,p) and ProCS15 chemical shielding predictions used to construct Table \ref{table:vsqm} and therefore use the PM6-D3H+ optimized structures of 1UBQ and 2OED. However, most future use ProCS15 will be based on structures optimized with force fields so prediction of the the remaining rows is done using structures optimized with the Charmm22cmap force field. The ProCS15 predictions based on the Charmm22cmap-optimized structures include the $\Delta \sigma_{water}$ term. In order to offer a fair comparison RMSD values are computed after a linear fit to the experiment for \textit{all} methods.