Table 3.
Trp | ρ1 | ρ2 | Szz | Minimum rmsd (kHz) |
---|---|---|---|---|
9 | 37.0° | 23.0° | 0.86 ± 0.03 | 1.14 |
11 | 46.0° | 23.5° | 0.86 ± 0.04 | 0.66 |
13 | 46.5° | 27.0° | 0.93 ± 0.03 | 1.87 |
15 | 50.5° | 30.5° | 0.91 ± 0.03 | 2.00 |
The angles ρ1 and ρ2 (Figure 1) were searched in 0.5° increments, while Szz was searched in increments of 0.006. The rmsd values correspond to the global minima (comparing observed and calculated quadrupolar splittings). The listed tolerance for Szz represents the range of Szz yielding rmsd less than 3.0 kHz.