deletions | additions       diff --git a/While_ProCS15_does_not_reproduce__.tex b/While_ProCS15_does_not_reproduce__.tex  index 0d17611..be6b5e7 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 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. xx  Comparison of ProCS15 to the empirical methods (CamShift through ShiftX2) generally show considerably lower RMSD for the carbon atoms. The $r$ values are also considerably higher for the empirical methods than for ProCS15 for CA and, especially, CB, while they are comparable for C. The ProCS15 results are quite comparable to the empirical methods for HA and the ProCS15-predicted RMSD values are considerably lower for H compared to CamShift, ppm, and Shaic and but somewhat higher compared to Sparta+ and ShiftX2. Finally, for N the RMSD values for ProCS15 are significantly higher than for the empirical methods while the $r$ values are all comparable.  
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