Rotational Jumps of the Tyrosine Side Chain in Crystalline Enkephalin. 2H NMR Line Shapes for Aromatic Ring Motion in Solids

David M. Rice; Richard J. Wittebort; Robert G. Griffin; Eva Meirovitch; Evelyn R. Stimson; Yvonne C. Meinwaid; Jack H. Freed; Harold A. Scheraga

doi:10.1021/ja00416a002

Rotational Jumps of the Tyrosine Side Chain in Crystalline Enkephalin. ²H NMR Line Shapes for Aromatic Ring Motion in Solids

David M. Rice, Richard J. Wittebort, Robert G. Griffin, Eva Meirovitch, Evelyn R. Stimson, Yvonne C. Meinwaid, Jack H. Freed, Harold A. Scheraga

Research output: Contribution to journal › Article › peer-review

152 Scopus citations

Abstract

Deuterium NMR spectra of polycrystalline [iyms>ie-3,5-2H2] [Leu5] enkephalin show that the aromatic tyrosyl ring of this pentapeptide is executing 180° flips about the Cβ-Cγ axis in the solid state. Specifically, the axially symmetric powder pattern observed at low temperature collapses to an axially asymmetric pattern with =* 0.6 at high temperature. Computer simulations of the NMR line shapes, which account for spectral distortions induced by the quadrupole echo technique, indicate that at room temperature the flipping rate is approximately 5 X 104 s1 and that it increases to about 106 s1 at 101 °C.

Original language	English
Pages (from-to)	7707-7710
Number of pages	4
Journal	Journal of the American Chemical Society
Volume	103
Issue number	26
DOIs	https://doi.org/10.1021/ja00416a002
State	Published - Dec 1981
Externally published	Yes

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title = "Rotational Jumps of the Tyrosine Side Chain in Crystalline Enkephalin. 2H NMR Line Shapes for Aromatic Ring Motion in Solids",

abstract = "Deuterium NMR spectra of polycrystalline [iyms>ie-3,5-2H2] [Leu5] enkephalin show that the aromatic tyrosyl ring of this pentapeptide is executing 180° flips about the Cβ-Cγ axis in the solid state. Specifically, the axially symmetric powder pattern observed at low temperature collapses to an axially asymmetric pattern with =* 0.6 at high temperature. Computer simulations of the NMR line shapes, which account for spectral distortions induced by the quadrupole echo technique, indicate that at room temperature the flipping rate is approximately 5 X 104 s1 and that it increases to about 106 s1 at 101 °C.",

author = "Rice, {David M.} and Wittebort, {Richard J.} and Griffin, {Robert G.} and Eva Meirovitch and Stimson, {Evelyn R.} and Meinwaid, {Yvonne C.} and Freed, {Jack H.} and Scheraga, {Harold A.}",

year = "1981",

month = dec,

doi = "10.1021/ja00416a002",

language = "אנגלית",

volume = "103",

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journal = "Journal of the American Chemical Society",

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publisher = "American Chemical Society",

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T1 - Rotational Jumps of the Tyrosine Side Chain in Crystalline Enkephalin. 2H NMR Line Shapes for Aromatic Ring Motion in Solids

AU - Rice, David M.

AU - Wittebort, Richard J.

AU - Griffin, Robert G.

AU - Meirovitch, Eva

AU - Stimson, Evelyn R.

AU - Meinwaid, Yvonne C.

AU - Freed, Jack H.

AU - Scheraga, Harold A.

PY - 1981/12

Y1 - 1981/12

N2 - Deuterium NMR spectra of polycrystalline [iyms>ie-3,5-2H2] [Leu5] enkephalin show that the aromatic tyrosyl ring of this pentapeptide is executing 180° flips about the Cβ-Cγ axis in the solid state. Specifically, the axially symmetric powder pattern observed at low temperature collapses to an axially asymmetric pattern with =* 0.6 at high temperature. Computer simulations of the NMR line shapes, which account for spectral distortions induced by the quadrupole echo technique, indicate that at room temperature the flipping rate is approximately 5 X 104 s1 and that it increases to about 106 s1 at 101 °C.

AB - Deuterium NMR spectra of polycrystalline [iyms>ie-3,5-2H2] [Leu5] enkephalin show that the aromatic tyrosyl ring of this pentapeptide is executing 180° flips about the Cβ-Cγ axis in the solid state. Specifically, the axially symmetric powder pattern observed at low temperature collapses to an axially asymmetric pattern with =* 0.6 at high temperature. Computer simulations of the NMR line shapes, which account for spectral distortions induced by the quadrupole echo technique, indicate that at room temperature the flipping rate is approximately 5 X 104 s1 and that it increases to about 106 s1 at 101 °C.

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Rotational Jumps of the Tyrosine Side Chain in Crystalline Enkephalin. ²H NMR Line Shapes for Aromatic Ring Motion in Solids

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