Table 9 Number of deviations, |3JHNHα (exp) − 3JHNHα (MD or X-ray)|, for the 95 backbone 3JHNHα-coupling values derived and assigned based on NMR measurements (set bb1), in four X-ray crystal structures, in the four unrestrained MD simulations starting from these, and in the 3J-coupling time-averaging local-elevation restrained MD simulations starting from the 2VB1 X-ray crystal structure and using different sets of backbone and side-chain restraints

From: On the use of 3J-coupling NMR data to derive structural information on proteins

Crystal structure or simulation Size of 3JHNHα deviation (in Hz)
1–2 2–3 3–4 4–5  > 5
X-ray_2VB1 13 2 1 0 0
X-ray_4LZT 12 2 0 0 0
X-ray_1IEE 25 3 1 0 0
X-ray_1AKI 18 1 0 0 0
MD_2VB1 25 10 8 0 0
MD_4LZT 27 12 4 1 0
MD_1IEE 30 7 6 0 0
MD_1AKI 25 10 7 0 0
MD_2VB1_bb1 + bb2 7 0 0 0 0
MD_2VB1_sc1 29 12 6 0 0
MD_2VB1_sc1 + sc2 21 14 4 2 0
MD_2VB1_bb1 + bb2 + sc1 + sc2 2 0 0 0 0