This popup displays a table of all of the spin systems in the current project. The table in the popup can be sorted and filtered using various criteria, and the user can delete, assign, deassign and merge spin systems etcetera.

Status

Allows the user to restrict the listed spin systems according to their assignment information. Options are

• • Any

  • Typed only

  • Assigned

  • Tentative

  • Unassigned

  • Orphaned

"Any" displays all spin systems. "Typed only" displays those that do not have set sequence number but which are known to be of a given residue type. "Assigned" are those which are known to correspond to a particular residue. "Tentative" are those which carry tentative assignments. "Orphaned" are those that are not associated with any molecular information.

Shift List

Specifies the chemical shift list used for selection of spin systems in the current project, the options consist of all the chemical shift lists in the project.

Display Strips

Creates and displays strips in the spectrum window selected under Window based on the resonances of the selected spin system.

Display Cells

Creates and displays cells in the spectrum window selected under Window based on the resonances of the selected spin system.

Window

Specifies the spectrum Window in which to navigate and to create strips and cells with [Display Strips] and [Display Cells].

Assignments

The {Assignments} tab shows an overview table of spin systems with their resonances and assignments, and allows the user to create and delete spin systems, and to perform various types of assignment.

The Resonance: Spin Systems popup (Assignments).

Assignments table

This table lists all the spin systems and their properties.

#

The serial number of the spin system.

Chain

The name of the chain of the spin system.

Residue

The residue assignment of the spin system. Double clicking allows the user to predict the residue type and edit the residue assignment through the Spin System Type Scores popup.

Resonances

A list of the resonances in the spin system. Double clicking allows the user to predict the residue type and edit the residue assignment through the Spin System Type Scores popup. (This needs checking!!)

Num Peaks

The number of peaks that are connected to the spin system.

Seq. Links

The {Seq. Links} tab shows an overview table of sequential connections of the spin systems, and allows the user edit the sequential links.

The Resonance: Spin Systems popup (Seq. Links).

Seq. Links table

The table displays the list of sequential links for the spin systems in the project.

#

The serial number of the sequential link.

Chain

The name of the chain for the sequential links.

Prev

The previous (i-1) residue in the sequential segment.

Current

The current (i) residue in the sequential segment.

Next

The next (i+1) residue in the sequential segment.

Backbone Resonances

A list of the assigned backbone resonances in the spin system. Double clicking allows the user to predict the residue type and edit the residue assignment through the Spin System Type Scores popup. (This needs checking!!)

Seq. Segment

The location of the spin system within a sequentially connected segment of spin systems. The information is displayed in the form: <segment number>:<position>.

Segment numbering is generated automatically and starts from any assigned segments in molecular sequence order. Double clicking allows the user to set the segment and position of a spin system, but a spin system may only be moved to the start/end of a segment if it is assigned. There is an option to move the spin system to a new segment. If a spin system is joined to a segment that is assigned then the joined spin system will be become assigned according to the sequential connectivity. Use with caution if the spin system being moved is already assigned to a residue.

If a spin system within a segment is subsequently assigned to a specific residue then sequentially appropriate residue assignments will propagate to the extent of the segment. Thus all of the spin systems in the segment will be sequentially assigned.  (This needs rethinking, unclear to me)

Shifts

The {Shifts} tab shows an overview all the chemical shifts of resonance assignments in the spin systems.

The Resonance: Spin Systems popup (Shifts).

Shifts table

The table lists all the resonance assignments and their chemical shifts for the spin systems.

#

The spin system number.

Chain

The name of the chain of the spin system.

Residue

The residue assignment of the spin system. Double clicking allows the user to predict the residue type and edit the residue assignment through the Spin System Type Scores popup.

H, N, ... Unassigned

A list of Atom assignments for resonances, including the unassigned resonances.

Details

The {Details} tab shows an overview all the details of the spin systems in the project.

The Resonance: Spin Systems popup (Details).

Details table

The table shows an overview all the details of the spin systems in the project.

#

The spin system number.

Chain

The name of the chain of the spin system.

Residue

The residue assignment of the spin system. Double clicking allows the user to predict the residue type of the spin system and edit the residue assignment through the Spin System Type Scores popup.

Details

Details that can be entered by the user.

Assign Residue

Allows the user to assign the selected spin system to a specific residue using the Molecules: Atom Browser popup, from which a residue can be selected.

Assign Tentative

Allows the user to tentatively assign the selected spin system to a specific residue using the Molecules: Atom Browser popup, from which a residue type can be selected. Multiple tentative assignments can be made repeating the [Assign Tentative] command.

Assign Type

Allows the user to assign the selected spin system to a specific residue type using the Molecules: Atom Browser popup, from which a residue type can be selected.

Deassign Seq.

Remove any sequence information assigned to the selected spin system. This option will not affect the parameter that specifies which type/class of residue the spin system corresponds, nor will it remove the atom type assignments of the resonances in the spin system.

Deassign All

Removes all residue typing, sequence and chain information from the selected spin system. This option will not remove the atom type assignments of the resonances in the spin system.

Merge

Merges the currently selected spin systems into one. The resultant spin system will contain all of the resonances of the original spin systems. The merged spin system will be placed in the last selected spin system and carry the residue assignment thereof. This option is useful when connecting protein backbone spin systems to side chain spin systems. For example to link together backbone amide and side chain amine resonances of glutamine and asparagine residues.

Delete

Deletes the currently selected spin systems. A spin system can only be deleted when it contains no resonances.

Show Peaks

Displays a table of peaks, if any exist, that are assigned to the selected spin systems using the Peaks: Selected Peaks popup.

Predict Type

Allows the user to predict the residue type through the Spin System Type Scores popup.

New Spin System

Creates a new arbitrary spin system in the current project.