DIRECT FITTING OF STRUCTURE AND CHEMICAL-SHIFT TO NMR-SPECTRA

The possibility of determining protein structure directly from NMR spe ctra is investigated. Optimisation of four variables per atom (delta, x, y, z) directly against the nuclear Overhauser effect (NOE) spectrum by simulated annealing is shown to succeed in finding sets of coordin ates (i.e. structures) and chemical shifts that match the reference co nfiguration. The procedure is shown to work on both a fully resolved s pectrum and when two resonances are overlapping. It is proposed that a direct approach may ultimately replace current methods of structure d etermination (assignment followed by structure calculation).