On this tab, you can add chemical shift referencing information and
examine chemical shift outliers in your data. It is possible to add
references that are internal or external using the buttons at the
bottom of the frame or to remove incorrect references. You can edit
information such as the isotope (and corresponding atom) being
referenced, the compound used and the reference value and unit. It is
also possible to toggle each reference to be direct or indirect. For
the external references, it is also possible to edit additional
information about the sample geometry, location and axis used.
the bottom frame, you can see chemical shifts in each shift list that
are a long way from a BMRB mean value of shifts derived from a database
of chemical shifts from known structures in the PDB as well as random
coil chemical shifts (Tim - context info used here?, also colours
related to a probability, where is this prob derived from?). The
colours used are red
for very distant chemical shifts and pink
moderate outlier shifts.
The Shifts tab.
You can add chemical shift reference information in the top frame and in the bottom frame you can check any chemical shift outliers in your shift lists.