Fig. 4: Direct detection of through-hydrogen-bond scalar (J) coupling between Gly22 and Phe20.
From: Direct detection of an NH-π hydrogen bond in an intrinsically disordered peptide
a Predicted J couplings (~0.1-0.2 Hz) between the amide H of Gly22 and aromatic carbons of Phe20, obtained through density functional theory (DFT) calculations (Supplementary Table 2). b J coupling-based cross-peaks (with S:N of ~5-7) were observed between the amide H of Gly22 and Cγ, Cδ and Cϵ of Phe20 in the 13C,1H SOFAST HMQC (sfHMQC) spectrum with very long transfer delays. The tentative correlation peak with Cζ was weaker (S:N of ~ 2, shown in Supplementary Fig. 18), possibly due to its smaller J value. The correlation spectra for directly connected nuclei, obtained through normal 13C,1H and 15N,1H sfHMQC spectra, are shown for the comparison of Cδ and Cϵ chemical shifts. The Cγ chemical shift matches the shift reported in ref. 38.
