Fig. 4. NMR-guided predictions for real NMR data target N1008.

Target N1008 was produced with uniform ¹⁵N-,¹³C-enrichment (without perdeuteration). The backbone chemical shift assignments were used together with 3D ¹⁵N-NOESY data to generate Ambiguous Contact List, which include many NOESY peaks involving sidechain resonances for which no assignment in list of possible assignments is correct. Blue – experimental solution NMR structure. Magenta – best non-assisted regular prediction. Lt blue – ASDP Baseline model. Green – NMR-assisted prediction results.