How to specify to PINE peaks that are known to arise from particular residue types: for example, from residue-selective labeling

• Pine offers the ability to specify whether peaks are known to be from a particular residue type.
• This is accomplished by including a labeling information file along with the other files uploaded to the PINE webserver.
• The labeling information file must include all the ¹⁵N and ¹H peaks from the particular residue type along with the amino acid name in the first column. If multiple residue choices are available for some ¹⁵N and ¹H peaks, the information should be repeated for all residues (see example below). All the information should be included in a single file, even if you have done selective labeling for more than one residue  (see the example below)
• Notice that if an NH peak is labeled with a specific residue type (ARG for example), it can only be assigned to an ARG residue in the protein.
• Please make sure that the chemical shifts of the NH peaks in the labeling file are compatible with those in your HN HSQC file.

Example of a labeling information file