Auto-relaxation and I(0) values: Difference between revisions

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


  # Specifying rho only
  # Specifying rho only
  # Assignment, auto-relaxation, I(0))
  # Assignment, auto-relaxation, I(0)),class
  5    SER  HA      3.7067              -1.0000
  5    SER  HA      3.7067              -1.0000
  6    LYS  HD2      3.5576              -1.0000
  6    LYS  HD2      3.5576              -1.0000
Line 25: Line 26:


  # Specifying I(0) only
  # Specifying I(0) only
  # Assignment, auto-relaxation, I(0)
  # Assignment, auto-relaxation, I(0),class
  5    SER  HA      -1.0000              752840293.0085
  5    SER  HA      -1.0000              752840293.0085
  6    LYS  HD2      -1.0000            1260683444.4590
  6    LYS  HD2      -1.0000            1260683444.4590

Revision as of 16:10, 23 May 2019

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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.


# 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


# Specifying rho only
# Assignment, auto-relaxation, I(0)),class
5    SER  HA       3.7067              -1.0000
6    LYS  HD2      3.5576              -1.0000
6    LYS  QE       2.6034              -1.0000
7    LEU  H        5.0151              -1.0000
7    LEU  HA       6.2201              -1.0000
7    LEU  HB2      8.2344              -1.0000
# Specifying I(0) only
# Assignment, auto-relaxation, I(0),class
5    SER  HA       -1.0000              752840293.0085
6    LYS  HD2      -1.0000             1260683444.4590
6    LYS  QE       -1.0000             2487355750.6458
7    LEU  H        -1.0000              438936421.8380
7    LEU  HA       -1.0000              224628629.6022
7    LEU  HB2      -1.0000              164972110.8104