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Resultant spectra

Displays selected simulated and experimental spectra.

Buttons next to the 'Resultant Spectra' section heading allow for downloading a session file containing all data and settings, or the spectra displayed in the spectrum display window in various formats (PNG, PDF, or SVG).

Display options:
Zoom: Select a region of the spectrum (in ppm) to display.
Minimum intensity level (experimental spectrum): Select the lowest intensity level for which contours should be drawn in the experimental spectrum (if one is selected).
Click 'Update displayed spectra' for changes in this section to take effect.

Comparison

Numerical comparison of selected simulated and experimental spectra.

For each selected simulated spectrum, a detailed peak list can be displayed which shows the spectral intensity in the selected experimental spectrum at the position of each simulated peak. For each simulated peak, the experimental spectrum intensity at its exact position (column 'int') as well as the maximum intensity in a defined window around the peak (specified in ppm units under 'List maximum intensity in a window around each peak'; column 'max') is listed. The exact position of the maximum intensity found in the defined window as well as its distance from the simulated peak (in ppm) is also listed (columns 'max_shift1/2', 'max_ppmdist'). For through-space correlation spectra, the distance between the two atoms of the peak (or between their bound protons in the case of NHHC/CHHC correlations) in the PDB file is listed in the 'atom_dist' column.

The intensity value specified in the 'Highlight peaks above' field defines a threshold value. Simulated peaks with corresponding intensity in the experimental spectrum above this threshold (at the exact peak position or in the defined region around each peak, as selected) are highlighted in the peaklist after clicking the 'Calculate' button below the input field. Further selections can be made among the highlighted peaks in the 'Among highlighted peaks select' section. In this section, also the number and percentage of currently highlighted peaks (i.e. peaks above the intensity threshold) are displayed. Predefined selections depend on spectrum type; e.g., in intraresidue correlation spectra, correlations with different numbers of bonds can be selected, or in through-space correlation spectra, correlations within different distance ranges. Number and percentage of peaks in these subclasses are also shown. In addition, individual peaks in the peaklist can be selected using the checkboxes in the leftmost column. Each column in the peaklist can be searched for specified values using the input field at the top of the column.

By clicking the 'Show only selected peaks' button, only the peaks selected in the peaklist will be displayed in the spectrum display window. 'Show all peaks' reverts to displaying all peaks of the spectrum.