Table 10 Number of deviations, |3JHNHα (exp) − 3JHNHα (MD or X-ray)|, for the 22 backbone 3JHNHα-coupling values derived but stereo-specifically unassigned from NMR measurements (set bb2), 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 5 0 0 0 0
X-ray_4LZT 4 1 0 0 0
X-ray_1IEE 3 3 0 1 0
X-ray_1AKI 2 1 1 1 0
MD_2VB1 3 1 0 0 0
MD_4LZT 6 0 0 0 0
MD_1IEE 3 0 0 0 0
MD_1AKI 3 0 0 0 0
MD_2VB1_bb1 + bb2 0 0 0 0 0
MD_2VB1_sc1 3 0 0 0 0
MD_2VB1_sc1 + sc2 4 0 0 0 0
MD_2VB1_bb1 + bb2 + sc1 + sc2 0 0 0 0 0
  1. Stereo-specific assignments for restraining were based on the 3JHN-Hα-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 Gly 104 could not be stereo-specifically assigned using this criterion. For this residue the stereo-specific assignment was based on the 3JHN-Hα-coupling values calculated from the four X-ray structures using a corresponding criterion