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Chemical shifts

XML chemical shifts lists description (version 2.2)

Use of the chemical shifts file


The chemical shifts contains the sequential assignment of the analyzed molecular system. It is produced by the conversion step.


List of attributes


The following attributes are present in the file:

  • "shift_assignment_method" ('STEREO_SPECIFIC', 'FLOATING', 'EQUIVALENT') defines how the hydrogens are merged to produce the spins. 'EQUIVALENT' means that the group of hydrogen is replaced by one spin and is used for  group_type attribute 'METHYL' or NTERMINUS' in the molecule xml file. 'FLOATING' means that the restraint includes one of the two hydrogen in the spin system. 'STEREO_SPECIFIC' means that the two hydrogens are separated. 
  • 'averaging_method' (NONE,FAST) is not active now.
  • 'segid' is the chain id of the chain in which the atom is located. 'residue' is the residue number, and 'name' is the atom name.
  • 'value' is the chemical shift value, and 'error' is the uncertainty on this value.


Example of file



Here is an example of the content of chemical shifts xml file:


<!DOCTYPE chemical_shift_list SYSTEM "chemical_shift_list1.0.dtd">
<chemical_shift_list>
<shift_assignment method="STEREO_SPECIFIC">
<spin_system averaging_method="NONE">
<atom segid="   " residue="90" name="N"/>
<chemical_shift value="116.88" error="0.0"/>
</spin_system>
</shift_assignment>
<shift_assignment method="STEREO_SPECIFIC">
<spin_system averaging_method="NONE"> 
<atom segid="   " residue="90" name="H"/>
<chemical_shift value="8.017" error="0.0"/>
</spin_system>
</shift_assignment>
<shift_assignment method="STEREO_SPECIFIC">
<spin_system averaging_method="NONE">
<atom segid="   " residue="90" name="HA"/>
<chemical_shift value="4.457" error="0.0"/>
</spin_system>
</shift_assignment>
<shift_assignment method="STEREO_SPECIFIC">
<spin_system averaging_method="NONE">
<atom segid="   A" residue="90" name="HG"/>
<chemical_shift value="" error="0.0"/>
</spin_system>
</shift_assignment>
<shift_assignment method="FLOATING">
<spin_system averaging_method="NONE">
<atom segid="    " residue="91" name="HG2"/>
<chemical_shift value="1.977" error="0.001"/>
<chemical_shift value="" error="0.0"/>
</spin_system>
<spin_system averaging_method="NONE">
<atom segid="    " residue="91" name="HG3"/>
<chemical_shift value="1.977" error="0.001"/>
<chemical_shift value="" error="0.0"/>
</spin_system>
</shift_assignment>
<shift_assignment method="FLOATING">
<spin_system averaging_method="NONE">
<atom segid="    " residue="91" name="HB2"/>
<chemical_shift value="2.388" error="0.001"/> 
<chemical_shift value="2.451" error="0.004"/>
</spin_system>
<spin_system averaging_method="NONE">
<atom segid="    " residue="91" name="HB3"/>
<chemical_shift value="2.388" error="0.001"/>
<chemical_shift value="2.451" error="0.004"/>
</spin_system>
</shift_assignment>
<shift_assignment method="STEREO_SPECIFIC">
<spin_system averaging_method="NONE">
<atom segid="    " residue="91" name="C"/>
<chemical_shift value="" error="0.0"/>
</spin_system>
</shift_assignment>
<shift_assignment method="EQUIVALENT"> 
<spin_system averaging_method="FAST">
<atom segid="   A" residue="82" name="HB1"/>
<atom segid="    " residue="82" name="HB2"/>
<atom segid="    " residue="82" name="HB3"/>
<chemical_shift value="1.482" error="0.002"/>
</spin_system></para>
</shift_assignment></para>
.....


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