Fig. 7: Sensitivity of automated resonance assignment of Cy1 to breadth of triple resonance experimental foundation and chemical shift prediction precision.

The resonance assignment by BARASA using the indicated cross crosspeak types from the triple resonance spectra and, residue-type (BMRB) chemical shift statistics (a) or chemical shifts predicted by SHIFTX + based on a structural model provided by AlphaFold2 (b). Triple resonance data sets include the peaks from the following spectra: HNCA/HN(CO)CA (Cα), HN(CA)CB/HN(COCA)CB (Cβ) and HNCO/HN(CA)CO (CO). Bar heights indicate the fractions of residues that are accurately matched (green), mismatched (magenta) or missing (i.e., unassigned) (blue) to the reference assignments. Equivalent runs with FLYA (c) using the data set of (b) reinforce the conclusion that BARASA is more robust to non-ideal data. Source data are provided as a Source Data file.