Table 2.
Secondary structure prediction for each protein of the database
| H | E | S | T | O | Sum | RMS | |
| A1c. DH | 0.27 | 0.26 | 0.08 | 0.14 | 0.26 | 1.01 | 0.0110 |
| PDB 1YE3 | 0.23 | 0.22 | 0.10 | 0.14 | 0.31 | 1.00 | |
| Carban | 0.17 | 0.31 | 0.11 | 0.14 | 0.29 | 1.01 | 0.0139 |
| PDB 1CA2 | 0.08 | 0.29 | 0.12 | 0.13 | 0.38 | 1.00 | |
| Catalase | 0.23 | 0.25 | 0.15 | 0.13 | 0.31 | 1.06 | 0.0189 |
| PDB 7CAT | 0.26 | 0.14 | 0.12 | 0.155 | 0.325 | 1.00 | |
| Cit.Synth | 0.57 | 0.04 | 0.05 | 0.18 | 0.16 | 0.99 | 0.0098 |
| PDB 1CTS | 0.54 | 0.015 | 0.065 | 0.14 | 0.24 | 1.00 | |
| Conca. A | −0.14 | 0.45 | 0.08 | 0.12 | 0.29 | 0.94 | 0.0259 |
| PDB 1NLS | 0 | 0.465 | 0.10 | 0.125 | 0.31 | 1.00 | |
| Chtgen | 0.20 | 0.29 | 0.08 | 0.13 | 0.27 | 0.98 | 0.0216 |
| PDB 2CGA | 0.07 | 0.29 | 0.10 | 0.175 | 0.365 | 1.00 | |
| Cyto. c | 0.41 | 0.03 | 0.14 | 0.13 | 0.24 | 0.96 | 0.0222 |
| PDB 1AKK | 0.34 | 0 | 0.17 | 0.14 | 0.35 | 1.00 | |
| Enolase | 0.40 | 0.15 | 0.12 | 0.12 | 0.26 | 1.04 | 0.0074 |
| PDB 1EBH | 0.38 | 0.16 | 0.07 | 0.13 | 0.26 | 1.00 | |
| Hemoglobin | 0.61 | −0.01 | 0.07 | 0.14 | 0.17 | 0.99 | 0.0092 |
| PDB 1BBB | 0.67 | 0 | 0.06 | 0.11 | 0.16 | 1.00 | |
| Lysozyme | 0.49 | 0.07 | 0.08 | 0.15 | 0.20 | 0.99 | 0.0137 |
| PDB 6LYZ | 0.30 | 0.06 | 0.07 | 0.28 | 0.29 | 1.00 | |
| Hexokinase | 0.42 | 0.10 | 0.10 | 0.12 | 0.26 | 1.00 | 0.0122 |
| PDB 2YHX | 0.39 | 0.15 | 0.135 | 0.09 | 0.235 | 1.00 | |
| Myoglobin | 0.54 | 0.07 | 0.07 | 0.11 | 0.22 | 1.01 | 0.0101 |
| PDB 1WLA | 0.74 | 0 | 0.025 | 0.13 | 0.105 | 1.00 | |
| Ovalbumin | 0.24 | 0.25 | 0.12 | 0.16 | 0.31 | 1.08 | 0.0102 |
| PDB 1OVA | 0.295 | 0.29 | 0.05 | 0.15 | 0.215 | 1.00 | |
| Pepsin | 0.16 | 0.34 | 0.11 | 0.13 | 0.27 | 1.01 | 0.0246 |
| PDB 4PEP | 0.11 | 0.41 | 0.08 | 0.14 | 0.26 | 1.00 | |
| Pepsinogen | 0.20 | 0.33 | 0.09 | 0.12 | 0.27 | 1.01 | 0.0216 |
| PDB 3PSG | 0.12 | 0.36 | 0.06 | 0.13 | 0.33 | 1.00 | |
| RNase A | 0.10 | 0.25 | 0.13 | 0.17 | 0.35 | 0.99 | 0.0161 |
| PDB 3RN3 | 0.18 | 0.33 | 0.095 | 0.19 | 0.205 | 1.00 | |
| RNase S | 0.07 | 0.30 | 0.10 | 0.23 | 0.32 | 1.01 | 0.0215 |
| PDB 2RNS | 0.18 | 0.31 | 0.09 | 0.105 | 0.315 | 1.00 | |
| Sup. dismut | 0.15 | 0.29 | 0.13 | 0.13 | 0.34 | 1.05 | 0.0207 |
| PDB 2SOD | 0 | 0.355 | 0.30 | 0.05 | 0.295 | 1.00 | |
| Thaumatin | −0.04 | 0.36 | 0.16 | 0.11 | 0.38 | 1.00 | 0.0075 |
| PDB 1RQW | 0.105 | 0.31 | 0.17 | 0.145 | 0.27 | 1.00 | |
| Triose-P. I. | 0.32 | 0.16 | 0.11 | 0.11 | 0.30 | 0.99 | 0.0092 |
| PDB 1YPI | 0.38 | 0.16 | 0.085 | 0.11 | 0.265 | 1.00 |
For each protein that is represented in both the ATR/FTIR database and the PROTA database, the spectrum was removed from the database and the secondary structure of the corresponding protein was predicted by means of the adapted VARSELEC method, selecting the best set of 25 spectra among the 28 remaining in the database (3276 combinations). The results (upper line) are shown as percentage of residues in each secondary structure type and compared to the values assessed from the PDB (lower line, in italics). For each protein, the name of the PDB file used is indicated in the table under the protein abbreviation. The abbreviations are Alc. DH, alcohol dehydrogenase; Carban, carbonic anhydrase; Cit. Synth, citrate synthase; Conca. A, concanavalin A; Chtgen, chymotrypsinogen; Cyto. C, cytochrome c; Sup. dismut, superoxide dismutase; Triose-P. I, triose phosphate isomerase. The symbols for secondary structure types are as in Table 1.