Chemical Shift Resonances (.prot)

zak's picture
Submitted by zak on Tue, 04/24/2012 - 13:19

The .prot format is a ROSETTA readable file-format for storing chemical shifts for all atoms. This file is used by the AutoNOE module of ROSETTA and can be handled by a variety of toolbox commands, such as prot2tab and renumber_prot.
The format comprises of 5-7 columns, with the last two optional columns storing the aminacid type either in one- or three letter convention, or both. Columns are:

column 1 column 2 column 3 column 4 column 5 column 6 [optional] column 7[optional]
atom number chemical shift value tolerance atom name resisue number residue name residue symbol

Following is an example of a chemical shift file in *.prot-format:

       1    4.3440    0.020    HA        1   MET  M
       2    2.2730    0.020   HB2        1   MET  M
       3    2.0740    0.020   HB3        1   MET  M
       4    2.2030    0.020   HG2        1   MET  M
       5    2.3470    0.020   HG3        1   MET  M
       6   55.1900    0.200    CA        1   MET  M
       7   33.8400    0.200    CB        1   MET  M
       8   30.1500    0.200    CG        1   MET  M
       9    9.6450    0.020     H        2   ASN  N
      10    5.4300    0.020    HA        2   ASN  N
      11    2.8630    0.020   HB2        2   ASN  N
      ...     ...            ...         ...          ...  ...      ...
     707    4.5370    0.020    HA       66   MET  M
     708    2.0840    0.020   HB2       66   MET  M
     709    1.9430    0.020   HB3       66   MET  M
     710    2.5040    0.020   HG2       66   MET  M
     711    2.4200    0.020   HG3       66   MET  M
     712  176.6300    0.200     C       66   MET  M
     713   55.3700    0.200    CA       66   MET  M
     714   32.7100    0.200    CB       66   MET  M
     715   32.1300    0.200    CG       66   MET  M
     716  121.7000    0.200     N       66   MET  M

sampling protocol:

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