Auto-relaxation and I(0) values: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| (26 intermediate revisions by the same user not shown) | |||
| Line 2: | Line 2: | ||
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. | ||
all experimental values class 1 | |||
The classes of 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 | |||
| Line 18: | Line 30: | ||
# Specifying rho only | # Specifying rho only | ||
# Assignment, auto-relaxation, I(0)),class | # Assignment, auto-relaxation, I(0)),class | ||
5 SER HA | 5 SER HA 4.5175 -1.0000 4 | ||
6 LYS HD2 | 6 LYS HD2 6.8765 -1.0000 5 | ||
6 LYS QE | 6 LYS QE 3.8765 -1.0000 6 | ||
7 LEU H 5. | 7 LEU H 5.0283 -1.0000 2 | ||
7 LEU HA | 7 LEU HA 4.5175 -1.0000 4 | ||
7 LEU HB2 | 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 | # Specifying I(0) only | ||
# Assignment, auto-relaxation, I(0),class | # Assignment, auto-relaxation, I(0),class | ||
5 SER HA | 5 SER HA 4.5175 229069008.0000 4 | ||
6 LYS HD2 | 6 LYS HD2 6.8765 147877728.0000 5 | ||
6 LYS QE | 6 LYS QE 3.8765 1747547361.4181 6 | ||
7 LEU H | 7 LEU H 5.0283 292925280.0000 2 | ||
7 LEU HA | 7 LEU HA 4.5175 229069008.0000 4 | ||
7 LEU HB2 | 7 LEU HB2 6.8765 147877728.0000 5 | ||
Latest revision as of 16:48, 29 May 2019
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.
all experimental values class 1 The classes of 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