PINT: a software for integration of peak volumes and extraction of relaxation rates
We present the software Peak INTegration (PINT), designed to perform integration of peaks in NMR spectra. The program is very simple to run, yet powerful enough to handle complicated spectra. Peaks are integrated by fitting predefined line shapes to experimental data and the fitting can be customized to deal with, for instance, heavily overlapped peaks. The results can be inspected visually, which facilitates systematic optimization of the line shape fitting. Finally, integrated peak volumes can be used to extract parameters such as relaxation rates and information about low populated states. The utility of PINT is demonstrated by applications to the 59 residue SH3 domain of the yeast protein Abp1p and the 289 residue kinase domain of murine EphB2.
KeywordsPeak integration Overlapped peaks Relaxation rates Protein dynamics
We thank Drs. Cecilia Andresen and Janosch Hennig for their help in testing the program and Annica Theresia Blissing for critical reading of the manuscript. The Swedish NMR Center is acknowledged for kindly allowing us to use their spectrometers. This work was supported by a Grant from the Swedish Research Council to P.L.
- Gale NW, Holland SJ, Valenzuela DM, Flenniken A, Pan L, Ryan TE, Henkemeyer M, Strebhardt K, Hirai H, Wilkinson DG, Pawson T, Davis S, Yancopoulos GD (1996) Eph receptors and ligands comprise two major specificity subclasses and are reciprocally compartmentalized during embryogenesis. Neuron 17:9–19CrossRefGoogle Scholar
- Goddard TD, Kneller DG SPARKY 3, San Francisco. Available from: http://www.cgl.ucsf.edu/home/sparky/
- Lila T, Drubin DG (1997) Evidence for physical and functional interactions among two Saccharomyces cerevisiae SH3 domain proteins, an adenylyl cyclase-associated protein and the actin cytoskeleton. Mol Biol Cell 8:367–385Google Scholar
- Mosteller F, Tukey JW (1977) Data analysis and regression. Addison-Wesley Publishing Company, Reading, MAGoogle Scholar
- Stambulchik E (1998) Grace. Available from: http://plasma-gate.weizmann.ac.il/Grace/
- Williams T, Kelley C (2010) Gnuplot 4.4: an interactive plotting program. Available from: http://www.gnuplot.info/