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NMR Principles of Structure Determination

NMR Principles of Structure Determination. Hornak http://www.cis.rit.edu/htbooks/nmr/bnmr.htm. Sheffield http://www.shu.ac.uk/schools/sci/chem/tutorials/molspec/nmr1.htm. U. Illinois @ Chicago http://chipo.chem.uic.edu/web1/ocol/spec/NMR.htm. Energy levels and resonance.

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NMR Principles of Structure Determination

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  1. NMR Principles of Structure Determination Hornak http://www.cis.rit.edu/htbooks/nmr/bnmr.htm Sheffield http://www.shu.ac.uk/schools/sci/chem/tutorials/molspec/nmr1.htm U. Illinois @ Chicago http://chipo.chem.uic.edu/web1/ocol/spec/NMR.htm Biophysical Tools '04 -NMR Part A

  2. Energy levels and resonance Magnetic moment of a nucleus: m = għI Energy of a magnetic dipole in magnetic field E = -m Bo= -1/2għIz Transitions between the levels DE = hn =għIBo Biophysical Tools '04 -NMR Part A

  3. Sensitivity Biophysical Tools '04 -NMR Part A

  4. Measurement NMR spectrometer Fourier Transform NMR Free Induction Decay (FID) Fourier Transform Biophysical Tools '04 -NMR Part A

  5. Chemical Shift Local fields induced by electrons Biophysical Tools '04 -NMR Part A

  6. Structure Determination Spin-spin coupling CH3 - CHO Biophysical Tools '04 -NMR Part A

  7. 2 Dimensional NMR Connectivities Biophysical Tools '04 -NMR Part A

  8. Ala Glu Arg COSY: Residue identification Spin-spin connectivitites (thorugh bond) Biophysical Tools '04 -NMR Part A

  9. NOESY: Distance information Nuclear Overhauser Effect: NOE dipolar - through space connectivity A B C D AD Biophysical Tools '04 -NMR Part A

  10. Sequence specific assignments Biophysical Tools '04 -NMR Part A

  11. Tracing a polypeptide chain Biophysical Tools '04 -NMR Part A

  12. Contact plots Biophysical Tools '04 -NMR Part A

  13. Structure Determination • Secondary Structure Determination a helix: strong NH(i) - NH(i+1); moderate to weak CaH (i) - NH(i+3) b strands: strong CaH (i) - NH(i+1) and interstrand Ca - NH • Tertiary structure determination • Distance Geometry Algorithms • ri = (xi,yi,zi) • and Lij < ri - rj < Uij • Refinement by Molecular Dynamics Biophysical Tools '04 -NMR Part A

  14. Summary • Assign the resonances • Determine proton-proton distances • Determine 2o structure from i  i+x NOE's and connectivities • Determine 3o structure by DG • Refine with MD Biophysical Tools '04 -NMR Part A

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