Chart : Chemical Shifts Table

A Table of Chemical Shifts for Export

This section is designed to make a layout of a table for chemical shifts on a per-residue basis which may them be exported as either PostScript, for printing and graphical manipulation, or as plain text for import into other software or computer scripts.

The user chooses the molecular chain (which sequence) and the shift list to use at the top of the popup, together with a few other options that control how things are rendered. Then buttons are toggled to select which kinds of atom will be displayed in aligned columns; other kinds will simply be listed to the right of the columns. Thus for example if the shift list does not contain any carbonyl resonances in a protein chain then the user may toggle the empty “C” column off.

Once the desired layout is achieved the user then uses the [Export PostScript] or [Export Text] buttons to write the data into a file of the appropriate type. The user will be presented wit ha file browser to specify the location and the name of the file to be saved. It should be noted that although the graphical display in the popup itself is somewhat limited, e.g. the gaps and spacing doesn’t always look perfect, the PostScript version that is exported is significantly neater.

Caveats & Tips

If you need a chemical shift list represented in a particular format, specific for a particular external NMR program then you should use the FormatConverter software.

Chemical shifts may also be exported from any table in Analysis that contains such data by clicking the right mouse button over the table and selecting the export option.

Main Panel

pulldown Chain: Selects which molecular chain to show residues and chemical shift values for

pulldown Shift List: Selects which shift list is used to derive the displayed chemical shift values

check List all shifts: Sets whether to display all the chemical shifts for residues or just for the nominated atom types in columns

button Clone: Clone popup window

button Help: Show popup help document

button Close: Close popup

check 1-letter codes: Whether to use 1-letter residue codes in the table, or otherwise Ccp/three-letter codes

pulldown 1H precision: Specifies how many decimal places to use when displaying 1H chemical shift values

pulldown Other precision: Specifies how many decimal places to use when displaying chemical shift values for isotopes other than 1H

selector Column Atoms: Selects which kinds of atoms are displayed in aligned columns, or otherwise displayed at the end of the residue row (if “List all shifts” is set)

button Export PostScript: Output information from the table as PostScript file, for printing etc.

button Export Text: Output information from the table as a whitespace separated plain text file

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