Overview Table. Column 0 is the central residue type in the tripeptide. Column $1$ contains the grid spacing in the datafile. Column 2 is the size of the data files for a single atom type after data compression. Column 3 is the amount of initial generated samples. Column 4 is number of chemical shift data points after the geometry optimization and NMR calculations. Column 5 is the interpolation method used to interpolate the missing data points. Column 6 is the amino acid's number of side chain angles in ProCS15.