Resonance

The Resonance menu provides access to all the functionality and information that is important for displaying, analysing and modifying resonances and spin systems.

Resonance Table

Opens the Resonance: Resonance Table popup, which displays a table of all of the resonances represented in a given shift list of the current project. A variety of options to organise and modify resonances are available, such as the possibilities to de-assign, merge, delete and add or delete resonances to spin systems.

Spin Systems

Opens the Resonance: Spin Systems popup. This popup displays a table of all of the spin systems in the current project. A variety of options to organise and modify spin systems are available, such as the possibilities to de-assign, merge, delete, predict spin system types and add or delete spin systems.

Spin System Types

Opens the Resonance: Spin System Types popup. This popup provides the functionality to predict amino acid types from protein spin systems, which is a powerful tool in the protein assignment process. The tool uses the chemical shift and atom type information of resonances in a spin system and compares these to reference chemical shift databases to predict the type of amino acid. Predictions can be performed on an individual spin system basis, or on a global basis that takes into account the sequence of the protein and its amino acid composition.

Reference Chemical Shifts

Opens the Resonance: Reference Chemical Shifts popup. This popup displays chemical shift distributions for various atoms and atom groups of the residues commonly found in the BMRB database. The chemical shift information is derived entirely from the BioMagResBank (BMRB) data curated at the University of Wisconsin, Madison, USA. The reference chemical shift information is extremely valuable for both manual and automated assignment procedures.