Residue NH Hα Hβ Others 3JNHα Torsion angles (φ) Temp. coefficient of NH resonances S1 - 4.2 3.9         E2 8.39 4.44 2.33 Hγ 1.92, 1.84 7.97 -159 -4.8 I3 7.91 4.24 1.69 Hγ 1.32,1.01 Hδ 0.73 8.5 -164 -6.2 W4 7.88 4.65 2.33 Ring N-H 9.70 8.2 -161 -4.3 R5 7.84 4.49 1.74, 1.54 Hγ 1.44 Hδ 3.08 NH 6.96 8.2 -161 -5.3 D6 8.02 4.87 2.88, 2.72   7.68 -156 -5.3 I7 7.76 4.18 1.76 Hγ 1.34, 1.0 Hδ 0.71 8.57 -165 -6.3 D8 7.99 4.86 2.80, 2.72   8.27 -162 -4.9 F9 7.66 4.77 3.09, 2.98 3,5H 7.21 2,6H 7.10 8.57 -165 -4.3

Table 1: 1H chemical shifts (in ppm), 3JNHα (in Hz), torsion angles (in degrees), temperature coefficients of NH resonances (ppb/K) of the peptide S1EIWR5DIDF9 in H2O:D2O.