This popup lists the probabilities of the residue types for a selected spin system, and allows the user to assign a spin system to a selected probable residue type. The probability score is generated by comparing the chemical shifts of the resonances in the spin system with the known chemical shift distributions for residues from the BMRB data set. In order to obtain reliable predictions, the resonances in the spin system should be assigned to atom types. To assign the spin system to a residue type, select the residue in the Types Scores table and press [Assign Spin System Type].

The Spin System Type Scores popup.

Shift List

Specifies the chemical shift list that is to be used for teh prediction.

Chain

Specifies the molecular chain that the spin system corresponds to. The residues in this molecule govern the types of residues that probabilities are calculated for.

Resonances

This table lists all the resonances and their properties in the spin system.

Resonances table

This table lists all the resonances and their properties in the spin system.

Isotope

The isotope of the resonance.

Name

The name of the resonance: If a resonance is assigned to a specific atom type then this name indicates the type of atom or atoms to which the resonance is assigned.

Shift Value

The chemical shift of a resonance within the selected shift list.

Shift Error

The standard deviation of the resonance's chemical shift. Note that this is calculated considering the individual weightings of spectrum dimensions.

Atom Type

Specifies the atom type of the resonance. Atom types can be assigned by double clicking the |Atom Type| cell.

Remove From Spin System

Removes the currently selected resonance from the spin system. Note that this does not affect the atom type to which the resonance may be assigned.

Show Peaks

Displays all of the peaks that are linked to the selected resonance using the Peaks: Selected Peaks popup.

Type Scores

This table lists all the probablities of the types of the current spin system. 

Type Scores table

This table lists all the probablities of the types of the current spin system. 

Rank

The rank of the probability score, with the most likely residue type having the lowest rank.

CcpCode

The Ccp Code of the residue.

% Probability

The percentage probability for a spin system being a given residue type, relative to the other possible residue types for the selected chain.

Assign Spin System Type

Assigns the current spin system to the selected residue type in the Types Scores table. Note that this assignment does not affect any atom type assignments a residue may have.