Auto-relaxation and I(0) values

back to complete commands list

The rho files are used to enter auto-relaxation (rho) and back-predicted diagonal intensities, I(0) values, into the program CYANA. For each spin there is a line with the following data: residue number, residue name and atom name, rho (in seconds [s]) and the I(0) value; the flag -1.0000 is used for keeping the fitted value.

There are classes for mean values derived from experimental values:
H1N                                                           class 2
H2N                                                           class 3
single H on carbon                                            class 4
methylene not pseudo (chemically equivalent or overlapped)    class 5
methylene pseudo (chemically equivalent or overlapped)        class 6
methyl pseudo                                                 class 7

When there are only experimentally fitted values listed:

# Specifying both auto-relaxation (rho) and I(0)
# Assignment, auto-relaxation, I(0),class
5    SER  HA       3.7067              752840293.0085           1
6    LYS  HD2      3.5576             1260683444.4590           1
6    LYS  QE       2.6034             2487355750.6458           1
7    LEU  H        5.0151              438936421.8380           1
7    LEU  HA       6.2201              224628629.6022           1
7    LEU  HB2      8.2344              164972110.8104           1

When there are rho values calculated from mean experimental values per spin-type:

# Specifying rho only
# Assignment, auto-relaxation, I(0)),class
5    SER  HA       4.5175                     -1.0000           4
6    LYS  HD2      6.8765                     -1.0000           5
6    LYS  QE       3.8765                     -1.0000           6
7    LEU  H        5.0283                     -1.0000           2
7    LEU  HA       4.5175                     -1.0000           4
7    LEU  HB2      6.8765                     -1.0000           5

For generic normalize eNOEs, there are rho and izero values from mean experimental values per spin-type:

# Specifying I(0) only
# Assignment, auto-relaxation, I(0),class
5    SER  HA       4.5175                    229069008.0000           4
6    LYS  HD2      6.8765                    147877728.0000           5
6    LYS  QE       3.8765                    1747547361.4181          6
7    LEU  H        5.0283                    292925280.0000           2
7    LEU  HA       4.5175                    229069008.0000           4
7    LEU  HB2      6.8765                    147877728.0000           5