Table 1. β5/β6 hairpin chemical shift differences and Jeff(0) values for the two-states of CBAP-acylated BlaRS.
| Two-State Chemical Shift Difference (ppm) | Jeff(0) (ns/rad) | ||||||
|---|---|---|---|---|---|---|---|
| Residue | 1HN | 15N | 13Cα | 13Cβ | 13C' | State 1 | State 2 |
| T527 | 0.117 | 0.205 | 0.209 | 0.000 | 0.471 | 7.19 (0.13) | c— |
| G528 | 0.147 | 0.137 | 0.298 | — | 0.657 | 8.2 (0.3) | 9.2 (0.4) |
| T529 | 0.090 | 0.218 | 0.388 | 0.149 | — | 7.80 (0.08) | c— |
| G530 | 0.924 | 1.276 | 0.447 | — | — | c— | c— |
| I531 | a— | a— | b0.984 | b1.639 | b1.613 | a— | a— |
| V532 | 0.416 | 3.453 | 0.269 | 0.223 | 0.014 | 6.42 (0.09) | 7.4 (0.4) |
| N533 | 0.074 | 0.206 | 0.089 | 0.149 | 0.043 | 7.1 (0.5) | 8.39 (0.07) |
| G534 | 0.235 | 0.342 | 0.209 | — | 0.114 | 5.88 (0.18) | 5.6 (0.3) |
| K535 | 0.073 | 0.411 | 0.179 | 0.000 | 0.129 | 6.27 (0.16) | 7.04 (0.10) |
| Y536 | 0.220 | 0.752 | 0.298 | 0.298 | 0.471 | 6.7 (0.2) | c— |
Chemical shifts determined from standard triple resonance experiments at 295 K, pH 7.0, 16.4 T. Values reported are the differences between the two states |δCBAP,1 - δCBAP,2|. Jeff(0) values measured at T(nom) = 293.8 K, pH 7.0, 18.8 T; uncertainty estimates are indicated in parenthesis.
a I531 1HN/15N resonance not assigned due to exchange broadening.
b Chemical shift values for I531 determined from the V532 cross sections in the HN(CO)CACB and HNCO triple resonance experiments.
c Jeff(0) value not determined due to spectral overlap or poor signal intensity.