XEASY Atom List: Difference between revisions

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The XEASY atom list is simply a formatted text file containing the following columns: atom number, chemical shift, chemical shift error, atom name, and a residue or spin system number (an example is shown below). The atom list is one of the most important files and should be backed up regularly.  
The XEASY atom list is simply a formatted text file containing the following columns: atom number, chemical shift, chemical shift error, atom name, and a residue or spin system number (an example is shown below). The atom list is one of the most important files and should be backed up regularly.  


*'''Example of XEASY atom list''' <br> <pre class="TMLverbatim">
*'''Example of XEASY atom list''' <br>
<pre>...
190 113.905  0.000 N      3
191  8.295  0.000 HN    3
192  58.246  0.000 CA    3
193  4.376  0.000 HA    3
194  63.386  0.000 CB    3
195  3.979  0.000 HB2    3
196  3.893  0.004 HB3    3
197 999.000  0.000 QB    3
199 999.000  0.000 HG    3
200 999.000  0.000 C      3 
...
...
190&nbsp;113.905&nbsp;&nbsp;&nbsp;0.000&nbsp;N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;3
191&nbsp;&nbsp;&nbsp;8.295&nbsp;&nbsp;&nbsp;0.000&nbsp;HN&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;3
192&nbsp;&nbsp;58.246&nbsp;&nbsp;&nbsp;0.000&nbsp;CA&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;3
193&nbsp;&nbsp;&nbsp;4.376&nbsp;&nbsp;&nbsp;0.000&nbsp;HA&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;3
194&nbsp;&nbsp;63.386&nbsp;&nbsp;&nbsp;0.000&nbsp;CB&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;3
195&nbsp;&nbsp;&nbsp;3.979&nbsp;&nbsp;&nbsp;0.000&nbsp;HB2&nbsp;&nbsp;&nbsp;&nbsp;3
196&nbsp;&nbsp;&nbsp;3.893&nbsp;&nbsp;&nbsp;0.004&nbsp;HB3&nbsp;&nbsp;&nbsp;&nbsp;3
197&nbsp;999.000&nbsp;&nbsp;&nbsp;0.000&nbsp;QB&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;3
199&nbsp;999.000&nbsp;&nbsp;&nbsp;0.000&nbsp;HG&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;3
200&nbsp;999.000&nbsp;&nbsp;&nbsp;0.000&nbsp;C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;3&nbsp;
...
</pre>




</pre>
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-- <span class="WYSIWYG_LINK">Main.GaohuaLiu</span> - 14 Jun 2007
-- <span class="WYSIWYG_LINK">Main.GaohuaLiu</span> - 14 Jun 2007

Latest revision as of 17:11, 10 November 2009


Atom List

The XEASY atom list is simply a formatted text file containing the following columns: atom number, chemical shift, chemical shift error, atom name, and a residue or spin system number (an example is shown below). The atom list is one of the most important files and should be backed up regularly.

  • Example of XEASY atom list 
... 
190 113.905   0.000 N      3 
191   8.295   0.000 HN     3 
192  58.246   0.000 CA     3 
193   4.376   0.000 HA     3 
194  63.386   0.000 CB     3 
195   3.979   0.000 HB2    3 
196   3.893   0.004 HB3    3 
197 999.000   0.000 QB     3 
199 999.000   0.000 HG     3 
200 999.000   0.000 C      3  
...



-- Main.GaohuaLiu - 14 Jun 2007

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