Resonance Assignment/Abacus/Spin systems format

Not assigned spin-systems (PB fragments) could be loaded in FMCGUI using only one, "standad", format.

Assigned chemical shifts (spin-systems) could be loaded using two different formats, standard and cyana format.

 

1. PB-fragments in standard format.

Each fragment is represented by a number of lines. The groups of lines corresponding to different fragments are separated by empty line.

The line that follow the last fragment should have 'Q' at the first position.

 

A fragment is described as follows:

31 X    7     0.000  
   9.025  HN    106.560  N 
   5.221  HA     55.302  CA 
   1.940  HB*    33.679  CB 
   1.480  HG1    27.976  CG 
   1.775  HG2    27.976  CG 
   2.943  HD1    43.958  CD 
   3.205  HD2    43.958  CD 

 31 X    7     0.000 
   9.025  HN    106.560  N
   5.221  HA     55.302  CA
   1.940  HB*    33.679  CB
   1.480  HG1    27.976  CG
   1.775  HG2    27.976  CG
   2.943  HD1    43.958  CD
   3.205  HD2    43.958  CD

 Here, the first line specify user ID, 1-letter residue type ('X' if not known), the number of the following lines (regading the fragment), and chemical shift of backbone C' atom ( should be '0.000' if it is not known).

 

The fragments user ID could be any digit number < 500. There is no restriction on the order of fragments in the input file.

 

Example1.1. Not assigned PB-fragments.

2. Assigned AA-fragments in standard format.

AA-fragments should be ordered in the input file according to their assignment to

protein sequence positions.

Each fragment is described as follows:

Here, the first line specifies  protein sequence position to which the fragment is assigned, 1-letter amino acid type, the number of the following lines describing the fragment, chemical shift of backbone C' atom, and user ID of the fragment.The last number, user ID, is optional.

 

Example2.1. Assigned AA-fragments with user ID specified.

Example2.2. Assigned AA-fragments without user ID specified.

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 3. CYANA chemical shift file (prot-file).

Assigned chemical shifts caould be loaded in FMCGUI and automatically transformed in a set of assigned PB-frsagments.

Example3.1. Assigned chemical shifts.