R2R1_TM
The program r2r1_tm calculates a local effective correlation time
from the R2/R1 ratio, in which R2 and R1 are the spin-spin and spin-lattice
relaxation rate constants for nitrogen-15 or carbon-13 spins. The local
correlation times are used as input for the quadric_diffusion
program.
Usage: r2r1_tm > tm_file
The program prompts for the following information:
nucleus_type (15N or 13C)
proton_spectrometer_field (MHz)
initial_tm_estimate (ns)
number_of_entries (in the r2r1_file)
r2r1_file_name
The input r2r1_file contains one line for each residue to be analyzed. Each
line contains the following fields:
residue_number r2/r1_ratio r2/r1_uncertainty
The input residue numbers should correspond to residue numbers in a pdb
file for the molecule. Lines beginning with "#" are ignored in
the r2r1_file.
The output tm_file contains one line for each residue analyzed. Each line
contains the following fields:
residue_number tm tm_uncertainty