SANE (Structure assisted NOE evaluation): An automated model-based approach for NOE assignment

A reliable automated approach for assignment of NOESY spectra would allow m ore rapid determination of protein structures by NMR. In this paper we desc ribe a semi-automated procedure for complete NOESY assignment (SANE, Struct ure Assisted NOE Evaluation), coupled to an iterative procedure for NMR str ucture determination where the user is directly involved. Our method is sim ilar to ARIA [Nilges et al. (1997) J. Mol. Biol., 269, 408-422], but is com patible with the molecular dynamics suites AMBER and DYANA. The method is i deal for systems where an initial model or crystal structure is available, but has also been used successfully for ab initio structure determination. Use of this semi-automated iterative approach assists in the identification of errors in the NOE assignments to short-cut the path to an NMR solution structure.