Table 7.
NH and Hα 1H NMR chemical shift deviations and NH temperature coefficients
| Ac(TFDWMK)NH2 | ||||
| Residue | NH CSD (5°C) | NH CSD (20°C) | Δδ/ΔT | Hα CSD |
| T1 | −0.12 | −0.14 | −9.0 | −0.20 |
| F2 | −0.18 | −0.19 | −9.0 | −0.09 |
| D3 | −0.03 | 0.00 | −5.6 | −0.21 |
| W4 | −0.46 | −0.46 | −7.8 | −0.18 |
| M5 | −0.66 | −0.58 | −2.6 | −0.37 |
| K6 | −0.63 | −0.55 | −3.1 | −0.18 |
| Trans Ac(LFPWMR)NH2 | ||||
| L1 | −0.18 | −0.16 | −8.2 | −0.27 |
| F2 | −0.46 | −0.47 | −7.1 | −0.27 |
| P3 | — | — | — | −0.19 |
| W4 | −1.03 | −1.05 | −7.6 | −0.01 |
| M5 | −0.74 | −0.68 | −2.9 | −0.14 |
| R6 | −0.41 | −0.37 | −4.4 | −0.14 |
| Cis Ac(LFPWMR)NH2 | ||||
| L1 | −0.07 | −0.06 | −6.8 | 0.03 |
| F2 | 0.04 | 0.03 | −8.4 | −0.57 |
| P3 | — | — | — | −0.87 |
| W4 | 0.02 | 0 | −9.4 | −0.13 |
| M5 | −0.3 | −0.24 | −4.5 | −0.14 |
| R6 | −0.16 | −0.16 | −6.2 | −0.24 |
NH chemical shift deviations were calculated at the appropriate temperature with random coil chemical shift correction as described in Andersen et al. (1997); Mertuka et al. (1995); and Wishart et al. (1995). Hα chemical shift deviations were calculated from peptide data at 5°C and random coil data at 25°C from Wishart et al. (1995).