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CYANA (combined assignment and dynamics algorithm for NMR applications) is a program for automated structure calculation of biological macromolecules on the basis of conformational constraints from nuclear magnetic resonance (NMR).
Shoolery's rule, which is named after James Nelson Shoolery, is a good approximation of the chemical shift δ of methylene groups in proton nuclear magnetic resonance.We can calculate shift of the CH 2 protons in a A–CH 2 –B structure using the formula
Because of the magnitude and severity of the problems with chemical shift referencing in biomolecular NMR, a number of computer programs have been developed to help mitigate the problem (see Table 1 for a summary). The first program to comprehensively tackle chemical shift mis-referencing in biomolecular NMR was SHIFTCOR. [2] Table 1.
A 900 MHz NMR instrument with a 21.1 T magnet at HWB-NMR, Birmingham, UK. Nuclear magnetic resonance spectroscopy, most commonly known as NMR spectroscopy or magnetic resonance spectroscopy (MRS), is a spectroscopic technique based on re-orientation of atomic nuclei with non-zero nuclear spins in an external magnetic field.
Example of chemical shift index. The chemical shift index or CSI is a widely employed technique in protein nuclear magnetic resonance spectroscopy that can be used to display and identify the location (i.e. start and end) as well as the type of protein secondary structure (beta strands, helices and random coil regions) found in proteins using only backbone chemical shift data [1] [2] The ...
The difference between the chemical shift of a given nucleus in a diamagnetic vs. a paramagnetic environment is called the hyperfine shift.In solution the isotropic hyperfine chemical shift for nickelocene is −255 ppm, which is the difference between the observed shift (ca. −260 ppm) and the shift observed for a diamagnetic analogue ferrocene (ca. 5 ppm).
Triple resonance experiments are a set of multi-dimensional nuclear magnetic resonance spectroscopy (NMR) experiments that link three types of atomic nuclei, most typically consisting of 1 H, 15 N and 13 C. These experiments are often used to assign specific resonance signals to specific atoms in an isotopically-enriched protein.
Available through Wiley Online Library [3] (John Wiley & Sons), SpecInfo on the Internet NMR is a collection of approximately 440,000 NMR spectra (organized as 13 C, 1 H, 19 F, 31 P, and 29 Si NMR databases). The data are accessed via the Internet using a Java interface and are stored in a server developed jointly with BASF. The software ...