Hi,
I have a question about the ShiftList, which is imported directly from Analysis to Aria using the ARIA Setup window and then launching the ARIA gui. I have noticed in the ARIA run that a high proportion of shifts are filtered out. Using a modification of the ARIA Project.py suggested on the ARIA discussion list, it was possible to let ARIA write out the input ShiftList and the removed shifts. Here is an example for GLU3:
( ShiftAssignment(method=STEREO_SPECIFIC, spin_systems=(SpinSystem(averaging_method=NONE, shifts=(ChemicalShift(val=8.38103886408, err=0.0013285031095),), atoms=(Atom(id=44, name=H, type=H, hetero_name=N, res=GLU3, segid=" B"),)),)),
ShiftAssignment(method=STEREO_SPECIFIC, spin_systems=(SpinSystem(averaging_method=NONE, shifts=(ChemicalShift(val=4.40915489115, err=0.000676966301906),), atoms=(Atom(id=45, name=HA, type=H, hetero_name=CA, res=GLU3, segid=" B"),)),)),
ShiftAssignment(method=FLOATING, spin_systems=(SpinSystem(averaging_method=NONE, shifts=(ChemicalShift(val=1.92914490346, err=0.00477640274353), ChemicalShift(val=None, err=None)), atoms=(Atom(id=47, name=HB3, type=H, hetero_name=CB, res=GLU3, segid=" B"),)), SpinSystem(averaging_method=NONE, shifts=(ChemicalShift(val=1.92914490346, err=0.00477640274353), ChemicalShift(val=None, err=None)), atoms=(Atom(id=46, name=HB2, type=H, hetero_name=CB, res=GLU3, segid=" B"),)))),
ShiftAssignment(method=FLOATING, spin_systems=(SpinSystem(averaging_method=NONE, shifts=(ChemicalShift(val=2.24918962959, err=0.00300780102304), ChemicalShift(val=None, err=None)), atoms=(Atom(id=49, name=HG3, type=H, hetero_name=CG, res=GLU3, segid=" B"),)),)),
If you check above, there is H, HA, HB3, HB2, which are OK, and curiously a "HG3" at 2.249ppm listed. Now GLU3-HG3 is understandably among the shifts filtered out by ARIA. A screenshot of the same ShiftList (attached) shows that at 2.249ppm there is "Hga", for which there is no stereospecific assignment. Why does Hga get imported as HG3 to ARIA? (which is then removed....). What can I do about it so that this shift is recognised and used in the ARIA run?
Thanks for any help,
Krisztina
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