Table 3.
Locations of diagonal and off‐diagonal peaks in the computed and experimental102 2D‐IR spectra.
| Diagonal peak locations (ω 1 = ω 3)/cm−1 | ||
|---|---|---|
| Protein | Experiment | Computed |
| 1ALC | 1645 | 1650 |
| 1MBC | 1650 | 1647 |
| 1UBQ | 1640 | 1635 |
| 2LYM | 1640 | 1635 |
| 7RSA | 1640 | 1640 |
| 3CNA | 1620 | 1625 |
| Off‐diagonal peak locations (ω 1, ω 3)/cm−1 | ||
| Protein | Experiment | Computed |
| 1ALC | (1640,1610) | (1640,1630) |
| 1MBC | (1640,1610) | (1640,1635) |
| 1UBQ | (1640,1610) | (1630,1625) |
| 2LYM | (1640,1620) | (1630,1620) |
| 7RSA | (1640,1620) | (1620,1620) |
| 3CNA | (1620,1600) | (1625,1620) |