deletions | additions       diff --git a/While_ProCS15_does_not_reproduce__.tex b/While_ProCS15_does_not_reproduce__.tex  index 184727d..230b3b5 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 Ubiquitin and GB3. The RMSD values predicted with ProCS15 for carbon atoms are 0.1 - 0.6 ppm lower compared to the DFT results, while the RMSD values for hydrogen and nitrogen atoms are 0.0 - 0.1 ppm and 0.2 - 0.4 ppm higher.  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 CHARMM22/CMAP 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 C$\alpha$ and slightly worse accuracy for C$\beta$. The latter observation is perhaps due to the fact that CheShift-2 uses a different (empirical) reference for each residue type. However, this is also the case for C$\alpha$ for which ProCS15 predictions give a lower RMSD value. 
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