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A N-15-H-1 dipolar CSA solid-state NMR study of polymorphous polyglycine (-CO-CD2-(NH)-N-15-)(n)

Sack, I. and Macholl, S. and Wehrmann, F. and Albrecht, J. and Limbach, H. H. and Fillaux, F. and Baron, M. H. and Buntkowsky, G. (1999):
A N-15-H-1 dipolar CSA solid-state NMR study of polymorphous polyglycine (-CO-CD2-(NH)-N-15-)(n).
In: Applied Magnetic Resonance, pp. 413-431, 17, (2-3), [Online-Edition: http://apps.webofknowledge.com/full_record.do?product=WOS&se...],
[Article]

Abstract

The solid-stare H-1 MAS (magic-angle spinning), H-2 static, N-15 CP (cross polarization)-MAS and N-15-H-1 dipolar CSA (chemical shielding anisotropy) NMR (nuclear magnetic resonance) spectra of two different modifications of C-alpha-deuterated N-15-polyglycine, namely PG I and PG II (-CO-CD2- (NH)-N-15-)(n) are measured. The data from these spectra are compared to previous NMR, infrared, Raman and inelastic neutron scattering work. The deuteration of C-alpha eliminates the largest intramolecular H-1-H-1 dipolar coupling. The effect of the remaining (N)H-(N)H interaction (similar to 5 kHz) is nor negligible compared to the N-15-H-1 coupling (about 10 kHz). Its effect on the dipolar CSA spectra, described as a two-spin system, is analyzed analytically and numerically and it is shown that those parts of the powder spectrum, which correspond to orientations with a strong dipolar N-15-H-1 interaction, can be described as an effective two-spin system permitting the measurement of the strength of the N-15-H-1 dipolar interaction and the orientation of the dipolar vector with respect to the N-15 CSA frame. While in the PG II system the N-15 CSA tensor is collinear with the amide plane, in the PG I system the CSA tensor is tilted ca. 16 degrees with respect to the (delta(11)delta(22)) CSA plane.

Item Type: Article
Erschienen: 1999
Creators: Sack, I. and Macholl, S. and Wehrmann, F. and Albrecht, J. and Limbach, H. H. and Fillaux, F. and Baron, M. H. and Buntkowsky, G.
Title: A N-15-H-1 dipolar CSA solid-state NMR study of polymorphous polyglycine (-CO-CD2-(NH)-N-15-)(n)
Language: English
Abstract:

The solid-stare H-1 MAS (magic-angle spinning), H-2 static, N-15 CP (cross polarization)-MAS and N-15-H-1 dipolar CSA (chemical shielding anisotropy) NMR (nuclear magnetic resonance) spectra of two different modifications of C-alpha-deuterated N-15-polyglycine, namely PG I and PG II (-CO-CD2- (NH)-N-15-)(n) are measured. The data from these spectra are compared to previous NMR, infrared, Raman and inelastic neutron scattering work. The deuteration of C-alpha eliminates the largest intramolecular H-1-H-1 dipolar coupling. The effect of the remaining (N)H-(N)H interaction (similar to 5 kHz) is nor negligible compared to the N-15-H-1 coupling (about 10 kHz). Its effect on the dipolar CSA spectra, described as a two-spin system, is analyzed analytically and numerically and it is shown that those parts of the powder spectrum, which correspond to orientations with a strong dipolar N-15-H-1 interaction, can be described as an effective two-spin system permitting the measurement of the strength of the N-15-H-1 dipolar interaction and the orientation of the dipolar vector with respect to the N-15 CSA frame. While in the PG II system the N-15 CSA tensor is collinear with the amide plane, in the PG I system the CSA tensor is tilted ca. 16 degrees with respect to the (delta(11)delta(22)) CSA plane.

Journal or Publication Title: Applied Magnetic Resonance
Volume: 17
Number: 2-3
Uncontrolled Keywords: inelastic neutron-scattering proton-transfer dynamics chemical-shift tensors n-methylacetamide vibrational spectroscopy hydrogen-bonds conformation proteins polypeptides peptides
Divisions: 07 Department of Chemistry
07 Department of Chemistry > Physical Chemistry
Date Deposited: 27 Oct 2014 20:48
Official URL: http://apps.webofknowledge.com/full_record.do?product=WOS&se...
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287GA Times Cited:12 Cited References Count:55

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