Automated NMR Resonance Assignment

The overview of Autolink. The overview of Autolink is shown in Figure 1. The input data are spin systems obtained from CARA [2]. All possible spin system parings are considered and a “fitness” score is computed for each pair. A pair of spin systems and their fitness score form a “link hypothesis”. Each fitness score consists of several sub-scores representing specific resonance comparisons, such as the comparison of Cα spin of one spin system with the Cα−1 spin of another spin system, the comparison of the Cβ and Cβ−1 spins of spin systems, etc. All link hypotheses form a list of potential spin system links, called the “priority list”, which is regarded as the input of the next step, “hypothesis evaluation/re-evaluation” cycles. In hypothesis evaluation/re-evaluation cycles, some link hypotheses are accepted for the assignment of their spin systems to some regions of the protein sequence, and some link hypotheses are rejected from the candidate list. After that, the link hypotheses fitness scores are modified by factors that are dependent on the acceptance or rejection of other link hypotheses. The process