Auto-relaxation and I(0) values: Difference between revisions
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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. | 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 | |||
Revision as of 16:25, 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.
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