CONCISE analysis suggests open and closed states of a 52 kDa enzyme

(A,B) Probability densities of different states are plotted in units of standard deviations of average PC scores for (A) PMM/PGM(S108C) and (B) wt PMM/PGM. The dashed curves in (B) symbolize mixtures of phosphosugars present. (C–E) Generally increasing amide CSPs accompany the progression of increasing average PC scores. See Xu et al. (2017, Sci. Reports) for more detail.

Clustering of protein-ligand complexes using spectral peak lists

TREND NMR  grouped enzyme states (mutant, WT, and ligand complexes of PTP1B) using their NMR peak shifts available from the BMRB database. (A) PC1 and PC2 computed from the lists separated the PTP1B samples into three groups using K-means clustering. (B) PC1–PC3 separated the samples into the same groups, plus a fourth group harboring a distinctive mutation. See Xu and Van Doren (2018, Methods Enzymol.) for details.