Experimental Prototype for automated Beta Sheet Pairing based on NOESY spectra

A test prototype has been developed in cooperation with Institute of Chemistry (Prof. Kessler) and the Max-Planck-Institute Tübingen (Dr. Murray Coles) to determinate the alignment of beta-strands within the beta-sheets of a protein from NMR data. Alignment of beta-strands can usually be performed by a human expert, but the process is time consuming and errors are possible. The prototype was intended to automate the tasks involved and avoid errors by carrying out a thorough search of possible alignments. The prototype takes chemical shifts and NOESY peak-lists as input. The location of individual beta-strands must be determined in advance and is also supplied as input. As output it produces several charts plotting the different beta-sheet alignments against their consistency with the observed NOESY peaks. We conclude that the alignment of beta-sheets purely based on chemical shifts and NOESY peaks is possible, but the signal-to-noise ratio is surprisingly small.     «

A test prototype has been developed in cooperation with Institute of Chemistry (Prof. Kessler) and the Max-Planck-Institute Tübingen (Dr. Murray Coles) to determinate the alignment of beta-strands within the beta-sheets of a protein from NMR data. Alignment of beta-strands can usually be performed by a human expert, but the process is time consuming and errors are possible. The prototype was intended to automate the tasks involved and avoid errors by carrying out a thorough search of possible al...     »