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NMR chemical shift formula

shift = freq(obs)-freq(ref)/freq(ref)

Larmor frequency formula

Larmor freq = −(gyromagnetic ratio)(magnetic field strength)

magnetic moment formula

MM= (gyromagnetic ratio)(spin)(Planck’s constant)

Fourier Transform

Decomposes time/intensity data to frequency data.

J-coupling

Nuclear spins interact through chemical bonds

Nuclear Overhauser Effect (NOE)

Transfer of nuclear spin polarization through close proximity

Stacked plot

2D NMR with intensity data

Contour plot

2d NMR plot similar to topographic map(more common)

Heteronuclear Single Quantum Coherence (HSQC)

2D NMR analysis to correlate H NMR and N NMR data

Folded vs unfolded NMR

Folded have less dispersed chemical shifts(tighter peaks)

Data for NMR used to build models(contraints)

Torsion angles, Distance – NOEs, and H-bonding

NMR NOE secondary structures

Helices will have interactions with sequential atoms, B sheets will have long range interactions

Noesy NMR time

More time= more resolution but more noise

Resolution needed to see sidechains

<2 A

resolution needed to see atoms

<1 A

Alphafold works well with

Proteins, RNA, DNA , Ligands, and Ions(conserved better)

Alphafold struggles with

Disordered, and Novel(not conserved) structures

Mosaicists x-ray

When the crystals aren’t well aligned(overlaying patterns)

Energy filter(energy slit)

Blocks electrons effected by inelastic scattering

Tungsten wire

Cheap, but dirty. Can’t be directed well.

LaB6 crystal

more focused than wire

Field emission gun

sharpened tungsten crystal, bright and focused.

vitrification

A glass like state, solid but no crystals