Peak picking resonance assignment

Keywords APSY Automated peak picking Automated resonance assignment GAPRO NMR Projection spectroscopy Protein backbone Protein side chains... 

In addition to providing automated peak picking and computation of the corresponding chemical shift lists, APSY supports automated sequential resonance assignment. Thus, APSY is a valid alternative to related NMR techniques. APSY can be the first step, after sample preparation, in a fully automated process of protein stmcture determination by NMR with successive automated algorithms for the NOESY spectrum analysis and structure calculation. 

In. a number of cases sub-maxima associated with vXH bands have been interpreted in this fashion and in the case of the carboxylic acid dimers this question has been investigated in some detail [4]. A prominent satellite band accompanying the main vOH bands has been assigned to an overtone of the <5QH vibration, and it has been possible to explain formally most of the multiplicity of peaks in the rOH band of formic acid in Fermi resonance terms. Although it is possible that some of these peaks correspond to Stepanov-type sub-bands, no convincing series of this type can be picked out. There seems little doubt that in many cases a considerable number of sub-bands in the rXH region are to be interpreted in terms of Fermi resonance [5, 43,... 

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