Fig. 5 | Journal of Biomolecular NMR

Fig. 5

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

Fig. 5

Variation of the side-chain χ1-angle (degree) determining the 3JHα-Hβ-coupling, of this 3JHα-Hβ-coupling (Hz) with an experimental value of 9.5 Hz (green line), and the presence of the Thr 89 OG1-HG1–Asp 87 OD1 hydrogen bond for residue Thr 89 as function of time from the unrestrained MD simulation MD_2VB1 (left panels) and from the 3J-coupling time-averaging local-elevation restraining (to all 213 experimental 3J-coupling values) MD simulation MD_VB1_bb1 + bb2 + sc1 + sc2 (right panels), each starting from the 2VB1 X-ray structure. Red lines: average 3J-coupling value in the MD simulations

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