Observed vs. Predicted Chemical Shift Values

The main plot graphs all selected chemical shift values by the observed value (Y axis) versus the predicted value (X axis). The cursor on the left selects which atom type is displayed, and the cursor on the bottom selects the secondary structures for which data is displayed; the secondary structure is also indicated by the color code. The diagonal white line is the line x=y, for reference.

All GLY HA2 and HA3 assignments are excluded from the plots and calculations. All shifts from residues with large backbone B-factors (1.6 larger than the average) in the corresponding X-ray structure are excluded from the plots and calculations.

The N predicted shifts of SER, THR and GLY are excluded from all calculations.

All chemical shift referencing correction calculations exclude large outliers, i.e.

The chemical shift referencing correction method uses chemical shift values simulated by the DC program included in the NMRPipe package ( http://spin.niddk.nih.gov/NMRPipe/dynamo/).


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