Structure Calculation Recipe

• Process spectra to same digital resolution in matching dimensions

• Create projections (H-N, C-H) and overlay them onto HSQC or C-HSQC to shift spectra where applicable

• Restricted peak picking using HSQC

• Calculate registration -- ?? almost not needed if properly shifted

• Run AutoAssign (three rung strategy)

  • 110 backbone assignments

• Run one cycle of AutoStructure for validation

• Run sidechain_assign3.pl (using C-TOCSY, H-TOCSY, HcCH-COSY)

  • ~200 assignments out of 480 possible

• Import those (~ 200) assignments into C-TOCSY and H-TOCSY and continue manually

Notes: