deletions | additions       diff --git a/While_ProCS15_does_not_reproduce__.tex b/While_ProCS15_does_not_reproduce__.tex  index eef5de4..072ab1d 100644  --- a/While_ProCS15_does_not_reproduce__.tex  +++ b/While_ProCS15_does_not_reproduce__.tex 
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While ProCS15 does not reproduce the DFT results perfectly as discussed above the first two rows of Table \ref{table:vsexp} show that ProCS15 can reproduce experimental chemical shifts with an overall accuracy that is similar to full DFT chemical shielding calculations for 1UBQ and 2OED. It is therefore not clear that much is necessarily gained by adding additional terms to ProCS15 without also increasing the underlying level of theory used to compute these terms.  Using structures optimized with Charmm22cmap instead of PM6-D3H+ to predict chemical shifts with ProCS15 does also not seem to lead to overall worse agreement with experiment. In fact the results tend to improve slightly for heavy atoms as judged by the RMSD values. Comparison of ProCS15 to CheShift, which has also been parameterized against DFT calculations, show fairly similar accuracy for CA and slightly worse accuracy for CB. The latter observation is most likely explained by the fact that CheShift-2 uses a different reference for each residue type. xx also true for CA?  Comparison of ProCS15 to the empirical methods (CamShift through ShiftX2) generally show considerably lower RMSD for all atoms types, except H$\alpha$ for 2OED where the accuracy is mostly comparable. The $r$ values are also considerably higher for the empirical methods than for ProCS15 for C$\alpha$ and, especially, C$\beta$, while they are comparable for the remaining atom atoms. 
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