Table 2.
Statistical agreement of experimental CST data and ab initio chemical shielding surfaces.
| Residue Type | R2 | pscale | poffset (ppm) | RMSD (ppm) |
|---|---|---|---|---|
| Alanine | 0.99 | −1.18 | 222.8 | 1.64 |
| Asparagine | 0.99 | −0.97 | 196.8 | 1.59 |
| Aspartic Acid | 0.92 | −0.95 | 193.1 | 4.25 |
| Glutamine | 0.95 | −0.96 | 195.7 | 3.01 |
| Glutamic Acid | 0.93 | −1.00 | 202.3 | 3.64 |
| Glycine | 0.99 | −0.96 | 194.3 | 1.80 |
| Leucine | 0.98 | −1.04 | 207.6 | 1.89 |
| Lysine | 0.98 | −1.01 | 201.6 | 1.95 |
| Phenylalanine | 0.97 | −0.95 | 186.3 | 2.65 |
| Threonine | 0.97 | −1.06 | 212.4 | 2.39 |
| Tyrosine | 0.96 | −0.91 | 185.6 | 2.17 |
| Valine | 0.94 | −1.12 | 217.5 | 2.62 |