The Spin System Reorganizer.

This tool is used after having built spin systems using triple resonance spectra that contain spin-spin couplings over the peptide bond.

Figure 1: This is a typical example of using the spin system reorganizer. Spin systems are built with two CA's, using HNCO and HN(CO)CA spectra. CA2 in spin system 3 is really CA in spin system 2.

Figure 1 shows a typical example of a set of spin systems built using triple resonance spectra. Note that each spin system has two CA's, CA1 and CA2. CA2 is really the CA of the preceding residue.

Figure 2: This is the setup used in the spin system reorganizer to handle the situation from Figure 1.

Figure 2 shows the setup to clean up the spin systems shown in Figure 1. At the top, specify the Sequential Assignment entry to process. The top list is the pattern of atoms to match, CA1_i should match CA2_i+1. The bottom list contains the actions to perform for each match, rename CA1_i into CA_i, and delete CA2_i+1.

Press Check to start a non-destructive analysis; a list of what would have been done is written into the file: $PRONTO_WORK/ssr_check.out.

Pressing Make updates the spin systems. A report of what has been done is written into the file $PRONTO_WORK/ssr_make.out.

Carlsberg Laboratory, Department of Chemistry, Gamle Carlsberg Vej 10, DK-2500 Valby, Denmark mk@crc.dk