Ralf W. Glaser
Institute of Molecular Biology
Winzerlaer Str. 10
D - 07708 Jena
SPSCAN is a new program to support semi-automatic assignment of NMR spectra of biological macromolecules. The program was initially developed in the laboratory of Prof. Kurt Wüthrich at ETH Zürich under grant Gl 237/1-1 of the Deutsche Forschungsgemeinschaft.
SPSCAN can be used together with XEASY (Ch. Bartels, T.-H. Xia, M. Billeter, P. Güntert and K. Wüthrich (1995) The program XEASY for computer-supported NMR spectral analysis of biological macromolecules. J. Biomolecular NMR 5, 1-10) - input and output formats are compatible. SPSCAN also reads spectra in NMRPipe and Bruker (2rr, 3rrr) formats. All output is compatible with DYANA.
SPSCAN is the recommended program to:
For these problems the tools and routines have been well tested. However, SPSCAN provides much more than that.
- Pick peaks in 3D spectra if you know the approximate position in two dimensions
- Integrate 15N and 13C-edited 3D NOESY spectra
- Integrate series of 2D spectra (exchange or relaxation experiments)
- Evaluate 4D --> 3D reduced dimensionality (projected) experiments
- Extract coupling constants from ECOSY spectra
The manual on the server in Jena describes the latest test release of SPSCAN. It may contain features that are not yet in the "official" release. A matching html-manual is included in each release for local access.
The user manual for Release 1.0.53 (without development documentation) is available on the server in Zürich.
Executables (Release 1.0.53) for Sun OS 2.x and SGI are now available for external users who accept the license conditions. The program is free of charge for academic use. The program is not public domain.
Installation is very simple, but currently the program is only available for SunOS 5.x, IRIX 6.x, and Linux. Source code will be made available after publication of the program.
To get access to the program send an email to firstname.lastname@example.org with the following:
If you install SPSCAN for your group, you have to inform all members of the group in a suitable way about the license conditions.
- A notice that you have read the license conditions and accept it.
- Your full name, position and email address
- The name of the NMR group leader (if it's not you)
- The name and adress of your institution
- If you have a license for XEASY, the name of the license holder
notice to local users (Beutenberg)
The latest version for IRIX 6.x is available on disteli as "/home/disteli/rwg/bin/spscan". It does not run on IRIX 5.x.
Consider that for integration and peak picking the computer should have enough memory to hold the relevant part of the spectrum in the RAM with 4 byte/pixel. On SGI's you should start spscan always with the full path to avoid crashes with "assertion failed in ..."
Dr. Ralf W. Glaser
FSU Jena, Institut fuer Molekularbiologie
Winzerlaer Strasse 10
D-07708 Jena, Germany