th  - 1988 - 51st ENC Conference

72 I
SCUBA, A MAY TOHARDS COMPLETE IH SPECTRA IN PROTEINS, AND EFFICIENT USE OF
15N LABELS IN PROTEINS.
Luciano Mueller*, Paul L. Heber and Stephen C. Brown
Smith Kline & French Laboratories
Research & Development Division
P.O. Box 1539
King of Prussia, Pennsylvania 19406-0939
A common problem in proton NMR experiments performed in H20 solution is
the loss of resonances associated with CH saturation of the solvent peak. Two
recently developed tricks help to alleviate the problem. I. Huthrich and
coworkers proposed to precede 2D sequences with a homonuclear mixing block
(TOCSY, HOHAHA) to remagnetize the saturated HC=-peaks in proteins. 2. He
proposed a method based on N0E type cross-relation (SCUBA=SCheme w£th
Unprecedented Bad Acronym) which is claimed to be more efficient than TOCSY.
Details of SCUBA, which allows protons to breath under water, will be
presented.
The combination of proton-nigrogen-15 chemical shift correlation with
TOCSY, COSY and NOESY appears to be a powerful tool to sort out ambiguities
caused by severe resonance overlaps in proteins. Experimental realizations of
these methods will be presented together with software which aids and
automates analysis of heteronuclear spectra.
73 1
THE AUTOMATED NMR LABORATORY
by
Stephen G. Spanton, Peter Fruehan and Richard L. Stephens*
Department of Analytical Research, Abbott Laboratories
North Chicago, IL 60064
The integration of an NMR spectrometer with a robotic workstation and
an external computer network provides a~l efficient means of preparing and
acquiring spectra of l~rge numbers of NMR samples. In the system being
developed at Abbott, a chemist identifies his sample to a computer network.
The computer returns a barcode label which is put on the sample vial.
The robot subsequently reads the barcode, identifying the sample, adds the
previously specified solvent, filters and transfers the solution to an NMR
tube, and inserts the sample into the spectrometer magnet. The computer
system then downloads appropriate commands to the spectrometer which
executes the desired experiment. The resulting data file is transfered to the
computer network where it is numbered, entered into a database, archived,
Fourier transformed and sent to the plotter nearest the submitting chemist.
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