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.
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
Chain: Selects which molecular chain to show residues and chemical shift values for
Shift List: Selects which shift list is used to derive the displayed chemical shift values
List all shifts: Sets whether to display all the chemical shifts for residues or just for the nominated atom types in columns
Clone: Clone popup window
Help: Show popup help document
Close: Close popup
1-letter codes: Whether to use 1-letter residue codes in the table, or otherwise Ccp/three-letter codes
1H precision: Specifies how many decimal places to use when displaying 1H chemical shift values
Other precision: Specifies how many decimal places to use when displaying chemical shift values for isotopes other than 1H
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)
Export PostScript: Output information from the table as PostScript file, for printing etc.
Export Text: Output information from the table as a whitespace separated plain text file