The slight left- or right-shift of the experimental spectra is due to mass defects that are missing in the library spectra because of peak centroiding to the nearest nominal mass and unit-mass accuracy mass analysis.
These algorithms provide a calculation speed of 6000 10,000 chemical shifts per second with the average deviation of the calculated chemical shifts from the experimental shifts equal to d = 1.8 ppm.
In this second stage of the film formation, a few percent compression occurs, but continued water evaporation does not produce a large enough shift of the peak to fit the experimental data, hence the refractive index must rise, supported by the increase in peak reflectivity also observed.
The shifting of the equilibrium distribution of donor acceptor distances as a result of a protein mutation or a temperature change could change the rate of tunneling in an H-transfer reaction or even change the quantum regime from tunneling to the quantum adiabatic regime (or vice versa); such shifting could explain some of the experimental observations without invoking dynamical effects.
The position of the IELs might result in a red shift, which gives an explanation of the experimental optical absorption spectra of V-doped TiO2[30].
The average predicted chemical shift of A26H2 in the CS-ROSETTA structures of the 19 nt hairpin is within 0.1 ppm of the experimental chemical shift.
The program produces all rearrangements of the experimental chemical shifts within the corresponding carbon atoms of the fragment.
It can be seen that the model predictions appear to be slightly shifted (in time) to the right of the experimental results; however, this was expected given that the long heat up time in the experimental set-up caused the experimental data to reflect that a significant amount of hydrolysis had already occurred by t=0.
Representative ensembles comprising 200 conformers were selected on the basis of the experimental chemical shifts and were in excellent agreement with DN-NH and DCα-Hα residual dipolar couplings and small angle X-ray scattering (SAXS) curves (Mercadante et al., 2015) that were not used in the selection process.
A similar experimental frequency shift of the CO fundamental vibration is shown to arise from different mechanisms.
The experimental observation is the shift of the totally reversible reduction wave UO22++e−⇌UO2+ toward more cathodic potentials when the complexing monomer or polymer is added to an uranyl nitrate aqueous solution.
