Resonance Assignment/Abacus/Spin systems format: Difference between revisions

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<div>Not assigned spin-systems (PB fragments) could be loaded in FMCGUI using only one, "standad", format.</div><div>Assigned chemical shifts (spin-systems) could be loaded using&nbsp;two different formats, standard and cyana format.</div><div>&nbsp;</div><div>'''1. PB-fragments in standard format.'''</div><div></div><div></div><div>Each fragment is represented by a number of lines. The groups of lines corresponding to different fragments are separated by empty line. </div><div>The line that follow the last fragment should have 'Q' at the first position.</div><div>&nbsp;</div><div>A fragment is described as follows:</div><div><span><font size="2"></font></span></div><pre>&lt;font size="2"&gt;31 X&lt;span&gt;&nbsp;&nbsp;&nbsp; 7&nbsp;&nbsp;&nbsp;&nbsp; 0.000&nbsp;&lt;/span&gt;&lt;/font&gt;&lt;div&gt;&lt;span&gt;&lt;font size="2"&gt;&nbsp;&nbsp;9.025&nbsp;HN&nbsp;&nbsp;&nbsp; 106.560&nbsp; N &lt;/font&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp; 5.221&nbsp;HA&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;55.302&nbsp; CA &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp;1.940&nbsp;HB*&nbsp;&nbsp;&nbsp;&nbsp;33.679&nbsp; CB &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp;1.480&nbsp;HG1&nbsp;&nbsp;&nbsp; 27.976&nbsp; CG &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp;1.775&nbsp;HG2&nbsp;&nbsp;&nbsp;&nbsp;27.976&nbsp; CG &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp;2.943&nbsp;HD1&nbsp;&nbsp;&nbsp;&nbsp;43.958&nbsp; CD &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp;3.205&nbsp;HD2&nbsp;&nbsp;&nbsp; 43.958&nbsp; CD &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span /&gt;&lt;/font&gt;&lt;/div&gt;&lt;span&gt;&lt;font size="2"&gt;&lt;/font&gt;&lt;/span&gt;</pre><div><span><font size="2"></font></span></div><div><span><font size="2">&nbsp;</font></span>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). </div><div>&nbsp;</div><div>The fragments user ID could be any digit number &lt; 500. There is no restriction on the order of fragments in the input&nbsp;file.</div><div>&nbsp;</div><div>''<font size="2">Example</font>''<font size="2">1.1. Not assigned PB-fragments.</font>&lt;span /&gt;&lt;span /&gt;<font size="2"></font><font size="2">&nbsp;</font><font size="2"><span> </span></font></div><pre>&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt; 90 X    5    0.000&lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 8.462&nbsp;HN&nbsp;&nbsp;&nbsp; 122.771&nbsp;N &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 4.262&nbsp;HA&nbsp;&nbsp;&nbsp;&nbsp; 56.242&nbsp;CA &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 1.880&nbsp;HB1&nbsp;&nbsp;&nbsp; 30.528&nbsp;CB &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 2.006&nbsp;HB2&nbsp;&nbsp;&nbsp; 30.528&nbsp;CB &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 2.222&nbsp;HG*&nbsp;&nbsp;&nbsp; 36.201&nbsp;CG &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;span&gt;&lt;font size="2"&gt;&nbsp;&nbsp;&nbsp; &lt;/font&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&nbsp;91 S&lt;span&gt;&nbsp;&nbsp;&nbsp; 4&nbsp;&nbsp; 174.082 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 8.089&nbsp;HN&nbsp;&nbsp;&nbsp; 123.488&nbsp;N &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 4.626&nbsp;HA&nbsp;&nbsp;&nbsp;&nbsp; 55.058&nbsp;CA &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 3.413&nbsp;HB1&nbsp;&nbsp;&nbsp; 65.338&nbsp;CB &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 3.801&nbsp;HB2&nbsp;&nbsp;&nbsp; 65.338&nbsp;CB &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;span&gt;&lt;font size="2"&gt;&nbsp;&nbsp;&nbsp; &lt;/font&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;247 X&lt;span&gt;&nbsp;&nbsp;&nbsp; 5&nbsp;&nbsp;&nbsp;&nbsp; 0.000 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 8.070&nbsp;HN&nbsp;&nbsp;&nbsp; 123.607&nbsp;N &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 4.034&nbsp;HA&nbsp;&nbsp;&nbsp;&nbsp; 62.358&nbsp;CA &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 2.048&nbsp;HB&nbsp;&nbsp;&nbsp;&nbsp; 32.775&nbsp;CB &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 0.873&nbsp;HG1*&nbsp;&nbsp; 21.111&nbsp;CG1 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 0.884&nbsp;HG2*&nbsp;&nbsp; 20.501&nbsp;CG2 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;span&gt;&lt;font size="2"&gt;&nbsp;&nbsp;&nbsp; &lt;/font&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&nbsp;18 X&lt;span&gt;&nbsp;&nbsp;&nbsp; 4&nbsp;&nbsp;&nbsp;&nbsp; 0.000 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 8.110&nbsp;HN&nbsp;&nbsp;&nbsp; 123.044&nbsp;N &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 5.042&nbsp;HA&nbsp;&nbsp;&nbsp;&nbsp; 58.559&nbsp;CA &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 4.179&nbsp;HB&nbsp;&nbsp;&nbsp;&nbsp; 70.135&nbsp;CB &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 0.087&nbsp;HG2*&nbsp;&nbsp; 16.018&nbsp;CG2 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;Q&lt;/font&gt;&lt;/div&gt;&lt;font size="2"&gt;&lt;/font&gt;</pre><div>&nbsp;</div><div>'''2. Assigned AA-fragments in standard format.''' </div><div></div><div></div><div></div><div>AA-fragments should be ordered in the input file according to their assignment to </div><div>protein sequence positions. </div><div>Each fragment is described as follows:</div><div></div><pre>&lt;font size="2"&gt;11 T&lt;span&gt;&nbsp;&nbsp;&nbsp; 4&nbsp;&nbsp; 174.109&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 106 &lt;/span&gt;&lt;/font&gt;&lt;div&gt;&lt;span&gt;&lt;font size="2"&gt;&nbsp;&nbsp; 8.114&nbsp;HN&nbsp;&nbsp;&nbsp; 113.206&nbsp;N &lt;/font&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 4.325&nbsp;HA&nbsp;&nbsp;&nbsp;&nbsp; 61.900&nbsp;CA &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 4.283&nbsp;HB&nbsp;&nbsp;&nbsp;&nbsp; 69.855&nbsp;CB &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 1.126&nbsp;HG2*&nbsp;&nbsp; 21.639&nbsp;CG2 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;</pre><div>&nbsp;</div><div>Here, the first line specifies&nbsp; 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.</div><div></div><div></div><div>&nbsp;</div><div>''<font size="2">Example</font>''<font size="2">2.1. Assigned AA-fragments with user ID specified.</font></div><div><font size="2"></font></div><pre>&lt;div&gt;&lt;font size="2"&gt;.........................&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&nbsp;10 G&lt;span&gt;&nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp; 174.136&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 158 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 8.605&nbsp;HN&nbsp;&nbsp;&nbsp; 110.399&nbsp;N &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 3.708&nbsp;HA*&nbsp;&nbsp;&nbsp; 46.225&nbsp;CA &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;span&gt;&lt;font size="2"&gt;&nbsp;&nbsp;&nbsp; &lt;/font&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&nbsp;11 T&lt;span&gt;&nbsp;&nbsp;&nbsp; 4&nbsp;&nbsp; 174.109&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 106 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 8.114&nbsp;HN&nbsp;&nbsp;&nbsp; 113.206&nbsp;N &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 4.325&nbsp;HA&nbsp;&nbsp;&nbsp;&nbsp; 61.900&nbsp;CA &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 4.283&nbsp;HB&nbsp;&nbsp;&nbsp;&nbsp; 69.855&nbsp;CB &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 1.126&nbsp;HG2*&nbsp;&nbsp; 21.639&nbsp;CG2 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;span&gt;&lt;font size="2"&gt;&nbsp;&nbsp;&nbsp; &lt;/font&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&nbsp;12 N&lt;span&gt;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp; 175.100&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 999 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 8.231&nbsp;HN&nbsp;&nbsp;&nbsp; 122.327&nbsp;N &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;span&gt;&lt;font size="2"&gt;&nbsp;&nbsp;&nbsp; &lt;/font&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&nbsp;16 A&lt;span&gt;&nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp; 179.269&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 50 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 3.224&nbsp;HA&nbsp;&nbsp;&nbsp;&nbsp; 56.082&nbsp;CA &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 1.518&nbsp;HB*&nbsp;&nbsp;&nbsp; 18.860&nbsp;CB &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;span&gt;&lt;font size="2"&gt;&nbsp;&nbsp;&nbsp; &lt;/font&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&nbsp;17 D&lt;span&gt;&nbsp;&nbsp;&nbsp; 3&nbsp;&nbsp; 179.378&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 74 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 8.451&nbsp;HN&nbsp;&nbsp;&nbsp; 116.577&nbsp;N &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 4.370&nbsp;HA&nbsp;&nbsp;&nbsp;&nbsp; 57.335&nbsp;CA &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 2.656&nbsp;HB*&nbsp;&nbsp;&nbsp; 39.698&nbsp;CB &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;span&gt;&lt;font size="2"&gt;&nbsp;&nbsp;&nbsp; &lt;/font&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&nbsp;18 V&lt;span&gt;&nbsp;&nbsp;&nbsp; 5&nbsp;&nbsp;177.276&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 117 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 7.579&nbsp;HN&nbsp;&nbsp;&nbsp; 122.993&nbsp;N &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 3.720&nbsp;HA&nbsp;&nbsp;&nbsp;&nbsp; 65.701&nbsp;CA &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 2.068&nbsp;HB&nbsp;&nbsp;&nbsp;&nbsp; 31.930&nbsp;CB &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 1.160&nbsp;HG1*&nbsp;&nbsp; 22.719&nbsp;CG1 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 0.642&nbsp;HG2*&nbsp;&nbsp; 20.806&nbsp;CG2 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;..........................&lt;span&gt;&nbsp;&nbsp; &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;font size="2"&gt;&lt;/font&gt;</pre><div><font size="2"><div><font size="2"></font></div><div>''<font size="2">Example</font>''<font size="2">2.2. Assigned AA-fragments without user ID specified.</font></div></font></div><div><font size="2"></font></div><pre>&lt;div&gt;&lt;font size="2"&gt;.........................&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&nbsp;10 G&lt;span&gt;&nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp; 174.136&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 8.605&nbsp;HN&nbsp;&nbsp;&nbsp; 110.399&nbsp;N &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 3.708&nbsp;HA*&nbsp;&nbsp;&nbsp; 46.225&nbsp;CA &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;span&gt;&lt;font size="2"&gt;&nbsp;&nbsp;&nbsp; &lt;/font&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&nbsp;11 T&lt;span&gt;&nbsp;&nbsp;&nbsp; 4&nbsp;&nbsp; 174.109&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 8.114&nbsp;HN&nbsp;&nbsp;&nbsp; 113.206&nbsp;N &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 4.325&nbsp;HA&nbsp;&nbsp;&nbsp;&nbsp; 61.900&nbsp;CA &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 4.283&nbsp;HB&nbsp;&nbsp;&nbsp;&nbsp; 69.855&nbsp;CB &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 1.126&nbsp;HG2*&nbsp;&nbsp; 21.639&nbsp;CG2 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;span&gt;&lt;font size="2"&gt;&nbsp;&nbsp;&nbsp; &lt;/font&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&nbsp;12 N&lt;span&gt;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp; 175.100&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 8.231&nbsp;HN&nbsp;&nbsp;&nbsp; 122.327&nbsp;N &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;span&gt;&lt;font size="2"&gt;&nbsp;&nbsp;&nbsp; &lt;/font&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&nbsp;16 A&lt;span&gt;&nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp; 179.269&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 3.224&nbsp;HA&nbsp;&nbsp;&nbsp;&nbsp; 56.082&nbsp;CA &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 1.518&nbsp;HB*&nbsp;&nbsp;&nbsp; 18.860&nbsp;CB &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;span&gt;&lt;font size="2"&gt;&nbsp;&nbsp;&nbsp; &lt;/font&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&nbsp;17 D&lt;span&gt;&nbsp;&nbsp;&nbsp; 3&nbsp;&nbsp; 179.378&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 8.451&nbsp;HN&nbsp;&nbsp;&nbsp; 116.577&nbsp;N &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 4.370&nbsp;HA&nbsp;&nbsp;&nbsp;&nbsp; 57.335&nbsp;CA &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 2.656&nbsp;HB*&nbsp;&nbsp;&nbsp; 39.698&nbsp;CB &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;span&gt;&lt;font size="2"&gt;&nbsp;&nbsp;&nbsp; &lt;/font&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&nbsp;18 V&lt;span&gt;&nbsp;&nbsp;&nbsp; 5&nbsp;&nbsp;177.276&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 7.579&nbsp;HN&nbsp;&nbsp;&nbsp; 122.993&nbsp;N &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 3.720&nbsp;HA&nbsp;&nbsp;&nbsp;&nbsp; 65.701&nbsp;CA &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 2.068&nbsp;HB&nbsp;&nbsp;&nbsp;&nbsp; 31.930&nbsp;CB &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 1.160&nbsp;HG1*&nbsp;&nbsp; 22.719&nbsp;CG1 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;&lt;span&gt;&nbsp;&nbsp; 0.642&nbsp;HG2*&nbsp;&nbsp; 20.806&nbsp;CG2 &lt;/span&gt;&lt;/font&gt;&lt;/div&gt;&lt;div&gt;&lt;font size="2"&gt;..........................&nbsp;&lt;/font&gt;&lt;/div&gt;&lt;font size="2"&gt;&lt;/font&gt;</pre><div>&nbsp;</div><div>'''3. CYANA chemical shift file (prot-file).'''</div><div></div><div></div><div>Assigned chemical shifts caould be loaded in FMCGUI and automatically transformed in a set of assigned PB-frsagments.</div><div></div><div></div><div>''<font size="2">Example</font>''<font size="2">3.1. Assigned chemical shifts.</font></div><div><font size="2"></font></div><pre>&nbsp; &nbsp;  1&nbsp;&nbsp; 8.414&nbsp;&nbsp; 0.000 H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1
<div>Not assigned spin-systems (PB fragments) could be loaded in FMCGUI using only one, "standad", format.</div><div>Assigned chemical shifts (spin-systems) could be loaded using&nbsp;two different formats, standard and cyana format.</div><div>&nbsp;</div><div>'''1. PB-fragments in standard format.'''</div><div></div><div></div><div>Each fragment is represented by a number of lines. The groups of lines corresponding to different fragments are separated by empty line. </div><div>The line that follow the last fragment should have 'Q' at the first position.</div><div>&nbsp;</div><div>A fragment is described as follows:</div><div><span><font size="2"></font></span></div><div></div><div><span><font size="2"></font></span></div><div><span><font size="2">&nbsp;</font></span>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). </div><div>&nbsp;</div><div>The fragments user ID could be any digit number &lt; 500. There is no restriction on the order of fragments in the input&nbsp;file.</div><div>&nbsp;</div><div>''<font size="2">Example</font>''<font size="2">1.1. Not assigned PB-fragments.</font></div><div><font size="2"></font></div><div><font size="2"></font></div><div>'''2. Assigned AA-fragments in standard format.''' </div><div></div><div></div><div></div><div>AA-fragments should be ordered in the input file according to their assignment to </div><div>protein sequence positions. </div><div>Each fragment is described as follows:</div><div></div><div></div><div>Here, the first line specifies&nbsp; 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.</div><div></div><div></div><div>&nbsp;</div><div>''<font size="2">Example</font>''<font size="2">2.1. Assigned AA-fragments with user ID specified.</font></div><div><font size="2"></font><div><font size="2">''<font size="2"></font>''</font></div></div>
&nbsp;&nbsp;&nbsp;&nbsp; 2 123.795&nbsp;&nbsp; 0.000 N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1
<font size="2"><div><font size="2"></font></div><div><font size="2"></font></div><div><font size="2"></font></div><div><font size="2"></font></div><div><font size="2"></font></div><div><font size="2"></font></div><div>''<font size="2"></font>''</div><div>''<font size="2">Example</font>''<font size="2">2.2. Assigned AA-fragments without user ID specified.</font></div><div><font size="2"></font></div><div><font size="2"></font></div></font>
&nbsp;&nbsp;&nbsp;&nbsp; 3&nbsp;&nbsp; 4.723&nbsp;&nbsp; 0.000 HA&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1
<div>'''<span style="display: none" />'''</div><div>'''<span id="1259349916483S" style="display: none">&nbsp;</span>3. CYANA chemical shift file (prot-file).'''</div><div></div><div></div><div>Assigned chemical shifts caould be loaded in FMCGUI and automatically transformed in a set of assigned PB-frsagments.</div><div></div><div></div><div></div><div>''<font size="2">Example</font>''<font size="2">3.1. Assigned chemical shifts.</font></div><div><font size="2"></font></div><div></div><div></div>
&nbsp;&nbsp;&nbsp;&nbsp; 4&nbsp; 53.298&nbsp;&nbsp; 0.000 CA&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1
&nbsp;&nbsp;&nbsp;&nbsp; 5&nbsp;&nbsp; 1.898&nbsp;&nbsp; 0.000 HB3&nbsp;&nbsp;&nbsp;&nbsp; 1
&nbsp;&nbsp;&nbsp;&nbsp; 6&nbsp; 32.288&nbsp;&nbsp; 0.000 CB&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1
&nbsp;&nbsp;&nbsp;&nbsp; 7&nbsp;&nbsp; 2.030&nbsp;&nbsp; 0.000 HB2&nbsp;&nbsp;&nbsp;&nbsp; 1
&nbsp;&nbsp;&nbsp;&nbsp; 8&nbsp;&nbsp; 2.475&nbsp;&nbsp; 0.000 HG3&nbsp;&nbsp;&nbsp;&nbsp; 1
&nbsp;&nbsp;&nbsp;&nbsp; 9&nbsp; 32.024&nbsp;&nbsp; 0.000 CG&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1
&nbsp;&nbsp;&nbsp; 10&nbsp;&nbsp; 2.547&nbsp;&nbsp; 0.000 HG2&nbsp;&nbsp;&nbsp;&nbsp; 1
&nbsp;&nbsp;&nbsp; 11 177.440&nbsp;&nbsp; 0.000 C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2
&nbsp;&nbsp;&nbsp; 12&nbsp;&nbsp; 4.379&nbsp;&nbsp; 0.000 HA&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2
&nbsp;&nbsp;&nbsp; 13&nbsp; 63.455&nbsp;&nbsp; 0.000 CA&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2
&nbsp;&nbsp;&nbsp; 14&nbsp;&nbsp; 1.914&nbsp;&nbsp; 0.000 HB3&nbsp;&nbsp;&nbsp;&nbsp; 2
&nbsp;&nbsp;&nbsp; 15&nbsp; 32.194&nbsp;&nbsp; 0.000 CB&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;2
&nbsp;&nbsp; 16&nbsp;&nbsp; 2.268&nbsp;&nbsp; 0.000 HB2&nbsp;&nbsp;&nbsp;&nbsp; 2
&nbsp; &nbsp; 17&nbsp;&nbsp; 1.971&nbsp;&nbsp; 0.000 HG3&nbsp;&nbsp;&nbsp;&nbsp; 2
    18&nbsp; 27.313&nbsp;&nbsp; 0.000 CG&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2
    19&nbsp;&nbsp; 2.008&nbsp;&nbsp; 0.000 HG2&nbsp;    2
    20&nbsp;&nbsp; 3.650&nbsp;&nbsp; 0.000 QD&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2
&nbsp;&nbsp;&nbsp; 21&nbsp; 50.670&nbsp;&nbsp; 0.000 CD&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2
&nbsp;&nbsp;&nbsp; 22 173.945&nbsp;&nbsp; 0.000 C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3
    23&nbsp;&nbsp; 8.438&nbsp;&nbsp; 0.000 H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3
&nbsp;&nbsp;  24 108.915&nbsp;&nbsp; 0.000 N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3
&nbsp;&nbsp;  25&nbsp;&nbsp; 3.941&nbsp;&nbsp; 0.000 QA&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3
    26&nbsp; 45.341&nbsp;&nbsp; 0.000 CA&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3
...............................</pre><div>&nbsp;</div>

Revision as of 19:27, 27 November 2009

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:
 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.
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.
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