Protein Structure Validation and Refinement Using Amide Proton Chemical Shifts Derived from Quantum Mechanics
Figure 3
Deviation in hydrogen bonding geometries between the experimental X-ray structure and samples obtained from Markov Chain Monte Carlo (MCMC) simulations using the OPLS-AA/L force field with the GB/SA solvent model with either no chemical shift energy term or a chemical shift energy from either ProCS or CamShift.
Data is calculated over all amide-amide bonding pairs for which experimental spin-spin coupling constants were present. (A) shows the distribution of the deviations found in the MCMC ensembles from the experimental hydrogen bond length found in the X-ray structure. (B) shows the correlation of deviations in hydrogen bond lengths and H
O = C bond angles from the experimental X-ray structures.