Fig. 7 | Journal of Biomolecular NMR

Fig. 7

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

Fig. 7

Variation of the side-chain χ1-angle (degree) determining the two, β2 and β3, 3JHα-Hβ-couplings, of these two 3JHα-Hβ-couplings (Hz) with experimental values of 5.6 Hz and 6.6 Hz respectively (green lines), and the presence of the Asn 103 NH–Asp 101 OD1 hydrogen bond for residue Asp 101 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

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