Fig. 4 | Journal of Biomolecular NMR

Fig. 4

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

Fig. 4

Variation of the backbone φ-angle (degree) determining the 3JHNHα-coupling, of this 3JHNHα-coupling (Hz) with an experimental value of 8.2 Hz (green line), and the presence of the Asn 103 NH–Asp 101 OD1 hydrogen bond for residue Asn 103 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_2VB1_bb1 + bb2 + sc1 + sc2 (right panels), each starting from the 2VB1 X-ray structure. Red lines: average 3J-coupling value in the MD simulations

Back to article page