This is another maintenance release of CARA, again focusing on sequence-specific assignment in solid-state NMR. What has changed:
- Inferred peaks derived from one or more spins at alias positions (specific to the displayed spectrum) are displayed with an "x". Inferred peaks derived from spins at the original position are displayed with a "+". This distinction is preferable to a color difference because of color-blind individuals.
- Each dimension of a SpectrumType can define a peak width, which is used to override the strip width in scopes showing strips (only if not zero). You can set the peak width in the SpectrumType pane in the Explorer.
- Atom names are now checked in the ResidueType definitions to follow the rule { letter | digit }.
- New CARA file version 26. If you want older CARA versions to read repositories generated by release 1.0.5, delete the lines with the "library" tags.
- SystemTypes? can now reference a ResidueType. Whenever an unassigned SpinSystem? is categorized by a SystemType? referencing a ResidueType, it will be used for path simulation (instead of the simple label cross product). There is a new menu item in the SystemType? pane in Explorer.
- New menu items in ResidueType pane of Explorer. "Set Terminals" let you define the atom tags where ResidueTypes? are glued together (e.g. N and CO). "Generic Residue Type" allows you to dedicate a ResidueType of the list to be used for path simulation if the SpinSystem? has no assignment (and is not categorized by a SystemType? referencing a ResidueType).
- Path simulation considers the "Generic ResidueType" (if available) as a left and right neighbour of the simulated ResidueType. All atoms in the left neighbor have a -1 and all in the right neighbor a +1 label. With this feature, HNCA and the like can now be completely simulated (including CA-1) without the label-cross-product and show-neighbors tricks.
- HomoScope can now be opened with a rotated spectrum. You can now open a HSQC in x=N/y=H-direction in HomoScope and a H/H/N-spectrum in SystemScope and switch on global cursor synchronisation. With this trick it is possible to check, whether a peak in the orthogonal plane of SystemScope belongs to another SpinSystem?.
- HomoScope and PolyScope center the visible plane area to the global cursor, so you don't have to scroll yourself.
- SystemScope has a new shortcut FF to fit the selected orthogonal plane to the window.
- Show alignment of proposed fragments is now available in the Strip List in Poly-, Homo- and StripScope. Just execute "Show Alignment" on a half puzzle icon. A temporary fragment will be created and matched to the sequence.
That's it for this week.
Cheers
Rochus