Determination of the 15N and 13C chemical shift tensors of L-[13C]alanyl-L-[15N]alanine from the dipole-coupled powder patterns

Cynthia J Hartzell, M. Whitfield, T. G. Oas, G. P. Drobny

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Abstract

The 13C and 15N chemical shift tensors of L-[1-13C]alanyl-L-[15N]alanine have been determined from the dipole-coupled powder patterns and verified with the decoupled spectra. The principal values of the 13C tensor are σ11 = -115.5, σ22 = -42.3, and σ33 = 33.5 ppm, and the polar angles relating the 13C-15N bond to the chemical shift tensor are β = 90° and α = -39.5°. Although the 13C powder pattern widths of AlaAla and AcGlyAlaNH2 differ by only 2%, the anisotropy and asymmetry parameters differ by 10 and 25%, respectively. The principal values for the 15N chemical shift tensor are σ11= 65.3, σ22 = 78.1, and σ33 = 215.5 ppm, and the orientation of the 13C-15N bond to the σ33 axis is 106°. AlaAla and AcGlyAlaNH2 show a striking difference in asymmetry parameters (0.06 vs. 0.16) and anisotropy (144 vs. 165).

Original languageEnglish (US)
Pages (from-to)5966-5969
Number of pages4
JournalJournal of the American Chemical Society
Volume109
Issue number20
StatePublished - 1987
Externally publishedYes

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Anisotropy
Chemical shift
Alanine
Powders
Tensors

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  • Chemistry(all)

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Determination of the 15N and 13C chemical shift tensors of L-[13C]alanyl-L-[15N]alanine from the dipole-coupled powder patterns. / Hartzell, Cynthia J; Whitfield, M.; Oas, T. G.; Drobny, G. P.

In: Journal of the American Chemical Society, Vol. 109, No. 20, 1987, p. 5966-5969.

Research output: Contribution to journalArticle

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title = "Determination of the 15N and 13C chemical shift tensors of L-[13C]alanyl-L-[15N]alanine from the dipole-coupled powder patterns",
abstract = "The 13C and 15N chemical shift tensors of L-[1-13C]alanyl-L-[15N]alanine have been determined from the dipole-coupled powder patterns and verified with the decoupled spectra. The principal values of the 13C tensor are σ11 = -115.5, σ22 = -42.3, and σ33 = 33.5 ppm, and the polar angles relating the 13C-15N bond to the chemical shift tensor are β = 90° and α = -39.5°. Although the 13C powder pattern widths of AlaAla and AcGlyAlaNH2 differ by only 2{\%}, the anisotropy and asymmetry parameters differ by 10 and 25{\%}, respectively. The principal values for the 15N chemical shift tensor are σ11= 65.3, σ22 = 78.1, and σ33 = 215.5 ppm, and the orientation of the 13C-15N bond to the σ33 axis is 106°. AlaAla and AcGlyAlaNH2 show a striking difference in asymmetry parameters (0.06 vs. 0.16) and anisotropy (144 vs. 165).",
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T1 - Determination of the 15N and 13C chemical shift tensors of L-[13C]alanyl-L-[15N]alanine from the dipole-coupled powder patterns

AU - Hartzell, Cynthia J

AU - Whitfield, M.

AU - Oas, T. G.

AU - Drobny, G. P.

PY - 1987

Y1 - 1987

N2 - The 13C and 15N chemical shift tensors of L-[1-13C]alanyl-L-[15N]alanine have been determined from the dipole-coupled powder patterns and verified with the decoupled spectra. The principal values of the 13C tensor are σ11 = -115.5, σ22 = -42.3, and σ33 = 33.5 ppm, and the polar angles relating the 13C-15N bond to the chemical shift tensor are β = 90° and α = -39.5°. Although the 13C powder pattern widths of AlaAla and AcGlyAlaNH2 differ by only 2%, the anisotropy and asymmetry parameters differ by 10 and 25%, respectively. The principal values for the 15N chemical shift tensor are σ11= 65.3, σ22 = 78.1, and σ33 = 215.5 ppm, and the orientation of the 13C-15N bond to the σ33 axis is 106°. AlaAla and AcGlyAlaNH2 show a striking difference in asymmetry parameters (0.06 vs. 0.16) and anisotropy (144 vs. 165).

AB - The 13C and 15N chemical shift tensors of L-[1-13C]alanyl-L-[15N]alanine have been determined from the dipole-coupled powder patterns and verified with the decoupled spectra. The principal values of the 13C tensor are σ11 = -115.5, σ22 = -42.3, and σ33 = 33.5 ppm, and the polar angles relating the 13C-15N bond to the chemical shift tensor are β = 90° and α = -39.5°. Although the 13C powder pattern widths of AlaAla and AcGlyAlaNH2 differ by only 2%, the anisotropy and asymmetry parameters differ by 10 and 25%, respectively. The principal values for the 15N chemical shift tensor are σ11= 65.3, σ22 = 78.1, and σ33 = 215.5 ppm, and the orientation of the 13C-15N bond to the σ33 axis is 106°. AlaAla and AcGlyAlaNH2 show a striking difference in asymmetry parameters (0.06 vs. 0.16) and anisotropy (144 vs. 165).

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