NMR study of the molecular and electronic structure of the heme cavity of Aplysia metmyoglobin. Resonance assignments based on isotope labeling and proton nuclear Overhauser effect measurements

Biochemistry ◽  
1986 ◽  
Vol 25 (19) ◽  
pp. 5638-5646 ◽  
Author(s):  
Usha Pande ◽  
Gerd N. La Mar ◽  
Juliette T. J. Lecomte ◽  
Franca Ascoli ◽  
Maurizio Brunori ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Isotope Labeling ◽  
Nuclear Overhauser Effect ◽  
Resonance Assignments ◽  
Overhauser Effect ◽  
Nmr Study ◽  
Nuclear Overhauser ◽  
Molecular And Electronic Structure

scholarly journals Automatic structure-based NMR methyl resonance assignment in large proteins

2019 ◽  
Vol 10 (1) ◽  
Author(s):  
Iva Pritišanac ◽  
Julia M. Würz ◽  
T. Reid Alderson ◽  
Peter Güntert
Keyword(s):  
Resonance Assignment ◽  
Isotope Labeling ◽  
Nuclear Overhauser Effect ◽  
Average Error ◽  
Methyl Groups ◽  
Overhauser Effect ◽  
Average Error Rate ◽  
Automatic Structure ◽  
Nuclear Overhauser ◽  
Methyl Resonance Assignment

Abstract Isotopically labeled methyl groups provide NMR probes in large, otherwise deuterated proteins. However, the resonance assignment constitutes a bottleneck for broader applicability of methyl-based NMR. Here, we present the automated MethylFLYA method for the assignment of methyl groups that is based on methyl-methyl nuclear Overhauser effect spectroscopy (NOESY) peak lists. MethylFLYA is applied to five proteins (28–358 kDa) comprising a total of 708 isotope-labeled methyl groups, of which 612 contribute NOESY cross peaks. MethylFLYA confidently assigns 488 methyl groups, i.e. 80% of those with NOESY data. Of these, 459 agree with the reference, 6 were different, and 23 were without reference assignment. MethylFLYA assigns significantly more methyl groups than alternative algorithms, has an average error rate of 1%, modest runtimes of 0.4–1.2 h, and can handle arbitrary isotope labeling patterns and data from other types of NMR spectra.

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