deletions | additions       diff --git a/While_ProCS15_does_not_reproduce__.tex b/While_ProCS15_does_not_reproduce__.tex  index 101cdaf..4d5d287 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+ does also not seem to lead to overall worse agreement with experiment. In fact the results tend to improve slightly as judged by the RMSD values. Comparison to CheShft, which has also been parameterized against DFT calculations, show fairly similar accuracy for CA and slightly worse accuracy for CB.  for the carbon atoms is generally lower for the empirical methods