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. 2014 Apr 9;20(21):6332–6338. doi: 10.1002/chem.201304992

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© 2014 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

This is an open access article under the terms of Creative Commons Attribution NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made.

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The scalar couplings ¹J(N,H) can be postulated to have values ¹J(N,H)^trial that differ from the optimum value |¹J(N,H)^opt|=98.54 Hz, whereas the chemical shift δ_H and exchange rate k_ex of the H^ε2 proton at pH 3.2 and 292.5 K are fitted. Significant discrepancies are observed when the scalar coupling is deliberately miss-set to |¹J(N,H)^trial|−|¹J(N,H)^opt|=0, 10, 20, or 30 Hz. The gray line with a unit slope is merely to guide the eye. Similar results have been obtained for different sites, pH values, and temperatures.