Table 2 Structural variations of backbone atoms (N, Cα, C, O) in NMR and MD conformational ensembles

Residues

8–33

15–33

1–34

8–33

15–33

8–33

15–33

NMR ^{a, b}

0.26 (0.12)

0.15 (0.06)

1.18 (0.36)

0.51 (0.16)

0.28 (0.09)

0.34 (0.13)

0.13 (0.06)

MD ^c

   300 K

0.61

0.48

0.91

0.68

0.46

0.53

0.40

   400 K

0.97

0.64

1.26

0.80

0.58

1.10

0.64

   500 K

2.04

1.61

1.97

1.25

0.82

1.67

1.33