Table 11 Number of deviations, |3JHαHβ (exp) − 3JHαHβ (MD or X-ray)|, for the 58 side-chain 3JHαHβ-coupling values derived and stereo-specifically assigned based on NMR measurements (set sc1), 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 3JHαHβ deviation (in Hz)
1–2 2–3 3–4 4–5  > 5
X-ray_2VB1 23 9 4 1 1
X-ray_4LZT 23 8 4 1 1
X-ray_1IEE 23 9 4 2 0
X-ray_1AKI 22 12 5 1 0
MD_2VB1 18 2 5 4 3
MD_4LZT 18 7 5 0 2
MD_1IEE 15 9 1 1 4
MD_1AKI 18 3 4 1 7
MD_2VB1_bb1 + bb2 19 8 4 1 5
MD_2VB1_sc1 7 0 0 0 0
MD_2VB1_sc1 + sc2 4 0 0 0 0
MD_2VB1_bb1 + bb2 + sc1 + sc2 11 0 0 0 0