NMRPredict Help

		Help overview
		Running a Prediction
		C13 NMR Prediction in Detail
		Proton NMR Prediction in Detail

Inspecting Proton Prediction Results

• Proton Tab. Display the proton shifts and couplings.
  • H – the heavy atom number
  • # - the proton atom number
  • Equ – the equivalence group which was assigned (if equivalence was set manually)
  • Shift – the chemical shift for this proton
  • Info – Error/ warning information. This includes:
  • lab – Labile proton
  • upg – Unparameterised group
  • upa - Unparameterised Atom
  • qcf - Questionable conformation
  • iva - Invalid Atom
  • ari - Arithmetic Error
  • Min – the minimum values from the conformers produced
  • Max – the maximum values from the conformers produced
  • Coupling constants – the coupling constants for this proton

Conformers Tab. Displays information about the conformer used to calculate the Proton spectrum.
• # - Conformer number
• Energy - the energy of the conformer
• Weight – the weighting used in the averaging process
• Calc – Yes/No was the conformer used in the calculation. Conformers are excluded on the basis of the ‘Max Energy Diff’ setting. This can be changed using the menu item Predict, Options, Proton Prediction Options

Double clicking on a row in the conformer table launches Rasmol (for users who have Isis Draw loaded) and shows each 3D conformer.. The spectrum changes as each confromer is chosen.