Table 12 Number of deviations, |3JHαHβ (exp) − 3JHαHβ (MD or X-ray)|, for the 38 side-chain 3JHαHβ-coupling values derived but stereo-specifically unassigned from NMR measurements (set sc2), 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 9 3 4 5 13
X-ray_4LZT 10 4 3 4 13
X-ray_1IEE 9 5 4 2 13
X-ray_1AKI 11 5 6 1 11
MD_2VB1 4 9 2 0 2
MD_4LZT 10 7 0 2 1
MD_1IEE 18 5 2 4 0
MD_1AKI 16 3 4 2 1
MD_2VB1_bb1 + bb2 15 6 3 1 2
MD_2VB1_sc1 14 5 4 1 2
MD_2VB1_sc1 + sc2 5 0 0 0 0
MD_2VB1_bb1 + bb2 + sc1 + sc2 3 0 0 0 0
  1. Stereo-specific assignments for restraining were based on the 3JHα-Hβ-coupling values calculated from the four unrestrained MD simulations starting from the four X-ray structures in case 4 or 3 of the unrestrained MD simulations suggested the same stereo-specific assignment. Only Glu 7 could not be stereo-specifically assigned using this criterion. Its 3JHα-Hβ-coupling values were not included in the calculation