deletions | additions       diff --git a/Several_structures_failed_in_the__.tex b/Several_structures_failed_in_the__.tex  index 8513426..7be7742 100644  --- a/Several_structures_failed_in_the__.tex  +++ b/Several_structures_failed_in_the__.tex 
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Several structures failed in the optimization stage or had to be discarded due to steric clashes in the NMR calculation and the missing chemical shielding values are found by interpolation. For amino acids with no and one side chain angles cubic interpolation was used and for 2-4 side chain angles nearest neighbor interpolation. For amino acids with 0 side chain angles, the data is interpolated to a grid with 1$^\circ$ grid spacing, 1 side chain angles s to a grid of 5$^\circ$ and the rest of the amino acids 20$^\circ$. The interpolation is done with the Python package SciPy \cite{null}. \cite{scipy}.  The grids are saved in the .npy compressed file format from the Numpy Python package. In the compressed state on the hard disk the data size is $\sim$16 GB and when loaded in to random access memory (RAM) $\sim$32 GB.