Empirical 3JHN-HA values and angular backbone constraints can be interconverted following well-known Karplus relationships:VALUES
3JHA-N=-0.88*cos2(psi+60) - 0.61*cos(psi+60) - 0.27 ( 95JACS1810 )
3JHA-N=-1.00*cos2(psi-120) + 0.65*cos(psi-120) - 0.15 (01JMR75-153) where psi is the backbone torsion angle.
The expected 3JHA-N coupling constant values found iin the secondary structure of proteins are:MEASUREMENT
- Alpha-helix: -1,4/-1.8 Hz
- 310-helix: -1.1 Hz
- Beta-strand: +0.1/-0.5 Hz
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