This popup allows the user to automatically initialise root spin systems from an unassigned 2D 15N-HSQC peak list at the start of a project. The peaks in this list can be automatically assigned to resonances, which in turn can be grouped into root spin systems that form the basis for further development of the project. The popup provides a semi automated way for distinguishing amide NH2's, which are excluded from the root spin systems, from backbone NH protons.

The Assignment: Initialise Roots popup.

Options

The list of options for the initialisation of root resonances and spin systems.

Peak List

The peak list that is used for creating root resonances and spin systems.

15N tolerance (ppm)

Specifies the tolerance for the 15N dimension used in the identification of amide NH2 pairs.

Follow Amides

If selected, the potential pair of amide peaks that is selected in the Amide Sidechain Peaks table is displayed in the spectrum window that is selected in the [Window] pulldown.

Window

Specifies the spectrum window in which the selected potential amides should be displayed.

Mark Amides

If selected, the potential pair of amide peaks that is selected in the Amide Sidechain Peaks table is marked in the selected spectrum window.

Amide Sidechain Peaks

The table contains the potential pairs of amide sidechain peaks. 

Amide Sidechain Peaks table

The table contains the potential pairs of amide sidechain peaks.

#

The serial number of the potential pair of amide sidechain peaks.

Confirmed?

If set to 'Yes', the potential pair of amide sidechain peaks is confirmed to be originating from a pair of NH2's. Confirmed NH2's are highlighted in green, unconfirmed in pink.

Delta 15N ppm

Shows the chemical shift difference in the 15N dimension (in ppm) for the 2 peaks in the pair. 

Peak 1

Displays assignment information about the first peak in the potential NH2 pair.

Peak 2

Displays assignment information about the second peak in the potential NH2 pair.

Shift N

Shows the average 15N chemical shift of the potential NH2 pair.

Shift H1

Shows the 1H chemical shift of first peak of the potential NH2 pair.

Shift H2

Shows the 1H chemical shift of second peak of the potential NH2 pair.

Confirm Selected

Sets the confirmation status to 'Yes' of the selected peak pairs.

Unconfirm Selected

Sets the confirmation status to 'No' of the selected peak pairs.

Refresh Table

Refreshes the table.

Initialise Peak List!

Initialises the peak list and creates the root resonances and spin systems according to the options and selections set in the popup.