This popup displays a table of all of the resonances in a given shift list of the project. The table in the popup can be sorted and filtered using various criteria, and the user can modify resonances, e.g. to delete, assign, deassign, merge and split. In addition peaks associated with resonances can be directly inspected in the spectra using the popup's navigation tools.

The Resonance: Resonance Table popup.

Selection

This section provides the selection options for displaying resonances in the resonance table.

ShiftList

Specifies the chemical shift list used for selection of resonances in the current project, the options consist of all the chemical shift lists in the project and 'None'. The displayed resonances are those that have a shift within the selected shift list or, if None is selected, the resonances are those that have no shifts within any shift list.

Isotope

Used to display resonances derived from a particular isotope. The "Any" option may be selected to display all resonances, regardless of isotope and the "unknown" option is used to display resonances without a specified isotope.

Status

Selects resonances to be displayed according to their assignment status. Options are:

• • Any

  • Assigned

  • Unassigned

  • Orphaned

Orphaned resonances represent those which are not connected to any peaks. This option may be used to clean up a project of resonances that are no longer in use.

Chain

Specifies the chain to use for selection of resonances. Only those resonances that are connected to this chain will be listed.

CcpCode

Specifies the CcpCode to use for selection of resonances. Only resonances of residues of the CcpCode type will be listed.

Navigation & Marks

This section lists the Navigation and Marks options.

Strip Selected

Strips the selected resonances in the spectrum window specified in Window.

Goto Position

Navigates to the position of the selected resonance in the spectrum window specified in Window.

Window

Specifies the spectrum Window in which to navigate and to create strips and cells with [Strip Selected].

Mark Selected

Marks the selected resonances in all windows.

Clear Marks

Clears all marks in the windows.

table

The table lists all the resonances that are selected by the selection options.

#

The resonance serial number.

Shift

The chemical shift of the resonance in the selected shift list. The shift value can be edited only if the resonance is not connected to any peaks under the current shift list.

SD

The standard deviation of the chemical shift of the resonance in the selected shift list.

Assign Name

The assignment name for the resonance.

Residue

The assigned residue for the resonance, if assigned.

Isotope

The isotope of the resonance.

Other Name

An alternative name for the resonance.

Total Peaks

The total number of peaks under all shift lists that a resonance is connected to.

Shift List Peaks

The number of peaks under only the selected chemical shift list that a resonance is connected to.

Spin System #

The number of the spin system the resonance belongs to.

Deassign

Removes all atomic assignments from the currently selected resonances. This does not affect the connection of these resonances to crosspeaks, nor does it affect any assignments of the resonances to spin systems.

Assign

Assigns the selected resonance to an atom and/or spin system using the Molecules: Atom Browser.

Set Atom Type

This button opens the Molecules: Atom Browser popup to assign the selected resonance to an atom type. In order to assign an atom type, e.g. a Cg, you can pick any Cg in the list of atoms in the atom browser.

Add to Spin System

Add the currently selected resonance to a spin system through the Resonance: Spin Systems popup. If the resonance is assigned, but the selected spin system is not, then the spin system will be assigned based on the resonance.

Remove from Spin System

Removes the currently selected resonances from any spin systems that they may be associated with. This does not affect any atomic assignments that the resonances may have.

Swap Prochirals

Swaps the assignment of prochiral atom sets.

Ambiguate Prochirals

Removes stereo specific assignments from prochiral atom sets.

Delete

Deletes the currently selected resonances.

Delete Orphans

Deletes the shifts of the orphaned resonances in the currently selected shift list. Orphaned resonances are those that have no connections to any peaks for the current shift list. The resonances and their shifts will also be deleted if the deletion causes the resonance to have no shifts in any shift list.

Merge

Merges the currently selected resonances into one resonance. All of the objects to which the resonances were connected (peaks etc.) will become connected to the resultant, merged resonance. The chemical shift values associated with the merged resonances will be averaged if the shifts are in the same shift list.

Split

Splits the currently selected resonances into 2 resonances by creating a new resonance. All information except the assignments will be copied from the original resonance to the new resonance.

Show Total Peaks

Displays all of the peaks in all shift lists assigned to the currently selected resonances using the Peaks: Selected Peaks popup.

Show Shift List Peaks

Displays the peaks in only the selected shift list that have assignments to the currently selected resonances using the Peaks: Selected Peaks popup.