Shifty

Shifty predicts ^1H and ^13C NMR chemical shifts of unassigned proteins from their amino acid sequence by exploiting sequence homology to entries in the BioMagResBank.

Key Features:

• Sequence Homology Utilization: Compares the target amino acid sequence against a database of nearly 200 assigned proteins in the BioMagResBank to identify homologues.
• Dynamic Programming Approach: Uses dynamic programming within established sequence alignment techniques to detect sequence homologies.
• Homologous Assignment Protocol: Applies predefined rules to transfer ^1H and ^13C chemical shift data from aligned homologues to the unassigned protein.
• High Predictive Accuracy: Validated on over 25 medium-sized proteins and reported to predict ^1H or ^13C chemical shifts with accuracy surpassing other published methods.

Scientific Applications:

• Protein Family Assignments: Assigns NMR chemical shifts within families of related proteins by leveraging sequence homology to characterized database entries.
• Facilitation of Structural Biology Research: Supplies predicted chemical shifts to support protein structural elucidation and interpretation of NMR data.

Methodology:

Aligns the target sequence to BioMagResBank entries using established sequence alignment techniques with dynamic programming, then applies a rules-based system to transfer ^1H and ^13C chemical shift assignments from homologous proteins.