This popup allows the user to refine NOE peak assignments based on chemical shift matches and inter atomic distances in (intermediate) structures in the project. The popup works in conjunction with the Structure: Structure Viewer and the spectrum Window popups, in which the assignment possibilities are displayed as distances and peak locations. These provide the user with a complete overview of all the relevant information for making a NOESY peak assignment. NOESY peak assignments to individual or multiple assignments can be made directly from the panel.

Options

The {Options} tab allows the user to specify the options used for doing the NOESY peak assignment analysis based on chemical shifts and selected structures. 

The Assignment: Link NOEs popup (Options).

NOE Peak List

Specifies the NOESY peak list to use in the analysis.

Structure Display

Specifies which NOESY peaks are displayed as distances in the Structure: Structure Viewer. Options are:

• • All

  • Assigned

  • None

for displaying all peaks, only fully assigned peaks and no peaks as distances in the Structure: Structure Viewer.

Structure

Specifies the structure that is used for calculating distances and for display in the Structure: Structure Viewer.

Aliased Possible

If selected, also aliased peaks are considered in the analysis.

Focus Structure

If selected, the structure in the Structure: Structure Viewer is rotated such that the atoms in the peak assignments are centered in the view.

Mark Peak

If selected, the selected peak is marked in the connected spectrum Window.

Distance

Specifies the distance cutoff. Only atom group pairs with distances in the selected structure smaller than the distance tolerance are considered as potentially correct assignments. The colour of the |Dist| cell in the {Peak Assignments} tab varies from green to red, where green indicates a shorter distance (further away from the tolerance distance).

F1 1H, F2 1H, ....

Specifies the chemical shift tolerances in the various dimensions of the spectra.

Navigation Windows

This table lists the navigation windows for the NOE peak analysis.

#

The number of the navigation window.

Name

The name of the navigation window.

Use?

Specifies whether to use the window as a navigation window in the NOE peak analysis. If set to 'Yes', the spectrum view in the spectrum Window is focused on the selected peaks.

Peak Assignments

The {Peak Assignments} tab provides the interface that allows the user to select a NOESY peak, analyse its possible assignments in conjunction with the Structure: Structure Viewer and the spectrum Window popups, and assign or deassign the peaks.

The Assignment: Link NOEs popup (Peak Assignments).

NOE Peaks

This table lists all the peaks in the peak list that is selected under the {Options} tab. Selecting a peak in this table shows all its possible assignments in the Possible Assignments table.

#

The NOESY peak serial number.

Position

A list of the peak positions for each peak dimension.

Assignment

The current assignment of the peak for each peak dimension.

Height

The height of the peak.

Volume

The volume of the peak.

Previous Peak

Selects the previous peak in the NOE Peaks table.

Next Peak

Selects the next peak in the NOE Peaks table.

Possible Assignments

This table lists all the possible assignments for the peak selected in the NOE Peaks table.

#

The serial number of the possible assignment.

Assign F1: 1H, Assign F2: 1H....

The possible peak assignment in the given dimension. If highlighted in green, the possible assignment corresponds to the current assignment of the peak.

Dist

The distance between the atom groups in the possible assignment.

Tol. Weighted Combined Δ

This is a score calculated from the chemical shift and distance deviations and their tolerances. The lower the score, the higher the probability of the assignment.

ΔF1, ΔF2...

The chemical shift difference for the possible assignment in the given dimension. The smaller, the better the match.

Shift F1, Shift F2...

The chemical shift for the possible assignment in the given dimension.

Assign Selected

Assigns the selected peak in the NOE Peaks table to the - single or multiple - assignments selected in the Possible Assignments table.

Clear Assignments

Deletes the assignments from the selected peak in the NOE Peaks table.

Predict Peaks

Allows the user to predict peaks. NOT WORKING

Process All

Assigns the all the peaks in the NOE Peaks table to all their possible assignments. Note that this may take some time for large peak lists.