Table 1.
Comparison of Calculated and Experimental Absorption Bands, Including the Wavelength of Maximum Absorption (λ) in nm, Oscillator (f) and Rotatory (R) Strengths in au, and the Change in the Ground- (S0) and Excited-State (S2 for USB; S1 for PSB) Dipole Moments (Δμ) of USB11 and/or PSB11 in the Protein (QM/MM) Environments of WT, F86Y, S90A, and S90C SHUV Pigment Modelsa
| SHUV pigment models | first vertical excited-state properties
|
||||
|---|---|---|---|---|---|
| protein
| |||||
| λ | f | R | Δμ | expt. | |
| strong HBWT/USB11 | 369 (0) | 1.62 | 0.13 | 11.26 | 359 (0) |
| F86Y/USB11+10.392 | 382 (+13) | 1.23 | 0.10 | 10.00 | 376 (+17) |
| F86Y/PSB110.000 | 421 (+39) | 1.52 | 0.04 | 11.67 | 432 (+56) |
| broken HBS90A/USB11 | 363 (−6) | 0.35 | 0.00 | 5.18 | 358 (−1) |
| weak HBS90C/USB11 | 364 (−5) | 1.60 | 0.09 | 11.13 | 358 (−1) |
a
Strong, weak, and broken HB refers to the nature of the HB between S90 and E113. Numbers in superscript refer to the relative energies, whereas numbers in parentheses indicate the spectral shift relevant to the WT/USB11 model, except for F86Y/PSB11, which is referenced against F86Y/USB11.