Table 1.
1H, 13C and 31P chemical shifts (δ ppm) of WTA from S. aureus BB568 and EMRSA-16a
| Chemical shift (δ ppm) |
||||||
|---|---|---|---|---|---|---|
| Unit/NMR type | 1/1′ | 2 | 3/3′ | 4 | 5/5′ | 6/6′ |
| Ribb | ||||||
| 1H | 3.9/4.05 | 3.83 | 3.84 | 4.068 | 3.87/4.071 | |
| 13C | 66.77 | 70.3 | 71.09 | 79.38 | 64.95 | |
| 31P | 1.1 | |||||
| β-GlcNAc | ||||||
| 1H | 4.65 | 3.68 | 3.486 | 3.381 | 3.38 | 3.66/3.83 |
| 13C | 101.38 | 55.78 | 74.78 | 70.00 | 75.78 | 60.73 |
| Rib+d-Ala | ||||||
| 1H | 3.9/4.05 | 5.33 | 4.05 | 4.068 | 4.071 | |
| 13C | 66.7 | 74.78 | 66.77 | 79.38 | 64.95 | |
| 31P | 0.4 | |||||
| Ala | ||||||
| 1H | 4.18 | 1.538 | ||||
| 13C | 170.0 | 49.11 | 15.51 | |||
| NAc | ||||||
| 1H | 2.006 | |||||
| 13C | 175.08 | 22.472 | ||||
aThe 1D 1H spectrum with water was acquired using a sweep width of 10 330 Hz and 65 536 data points, giving 256 transients. The 1D 13C spectra were acquired using a sweep width of 30 030 Hz and 131 072 data points, giving 26 000 transients. The 2D HMQC (pulse program inv4gpqf) and HMBC (pulse program inv4gplplrndqf) spectra were acquired with 1024 data points in direct dimensions (sweep width 4882 Hz) and 256 complex points (sweep width 31 440).
bRib, ribitol; GlcNAc, N-acetyl glucosamine; d-Ala, d-alanine; NAc, N-acetyl.