Determination of chemical shielding tensor of an indole carbon and application to tryptophan orientation of a membrane peptide

Frances Separovic; Jun Ashida; Tom Woolf; Ross Smith; Takehiko Terao

doi:10.1016/S0009-2614(99)00253-5

Determination of chemical shielding tensor of an indole carbon and application to tryptophan orientation of a membrane peptide

Frances Separovic
, Jun Ashida
, Tom Woolf
, Ross Smith
, Takehiko Terao

School of Medicine

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

14 Scopus citations

Abstract

Using tryptophan ¹³C-enriched at the C₄ (Cε₃) of the indole, the orientation of the Cε₃ chemical shift tensor relative to the Cε₃-H dipolar axis was determined from the ¹³C chemical shift/¹³C-¹H dipolar 2D NMR powder pattern. The principal values obtained were 208, 137 and 15 ppm with σ₃₃ perpendicular to the indole plane, and σ₁₁ (least shielded direction) 5° off the Cε₃-H bond toward C_ξ3. The side off the Cε₃-H bond was determined by comparing the reduced chemical shift anisotropies obtained by solid-state NMR and from molecular dynamics calculations of [4-¹³C] tryptophans in gramicidin A aligned in phospholipid membranes.

Original language	English (US)
Pages (from-to)	493-498
Number of pages	6
Journal	Chemical Physics Letters
Volume	303
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(99)00253-5
State	Published - Apr 16 1999

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Determination of chemical shielding tensor of an indole carbon and application to tryptophan orientation of a membrane peptide",

abstract = "Using tryptophan 13C-enriched at the C4 (Cε3) of the indole, the orientation of the Cε3 chemical shift tensor relative to the Cε3-H dipolar axis was determined from the 13C chemical shift/13C-1H dipolar 2D NMR powder pattern. The principal values obtained were 208, 137 and 15 ppm with σ33 perpendicular to the indole plane, and σ11 (least shielded direction) 5° off the Cε3-H bond toward Cξ3. The side off the Cε3-H bond was determined by comparing the reduced chemical shift anisotropies obtained by solid-state NMR and from molecular dynamics calculations of [4-13C] tryptophans in gramicidin A aligned in phospholipid membranes.",

author = "Frances Separovic and Jun Ashida and Tom Woolf and Ross Smith and Takehiko Terao",

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doi = "10.1016/S0009-2614(99)00253-5",

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T1 - Determination of chemical shielding tensor of an indole carbon and application to tryptophan orientation of a membrane peptide

AU - Separovic, Frances

AU - Ashida, Jun

AU - Woolf, Tom

AU - Smith, Ross

AU - Terao, Takehiko

PY - 1999/4/16

Y1 - 1999/4/16

N2 - Using tryptophan 13C-enriched at the C4 (Cε3) of the indole, the orientation of the Cε3 chemical shift tensor relative to the Cε3-H dipolar axis was determined from the 13C chemical shift/13C-1H dipolar 2D NMR powder pattern. The principal values obtained were 208, 137 and 15 ppm with σ33 perpendicular to the indole plane, and σ11 (least shielded direction) 5° off the Cε3-H bond toward Cξ3. The side off the Cε3-H bond was determined by comparing the reduced chemical shift anisotropies obtained by solid-state NMR and from molecular dynamics calculations of [4-13C] tryptophans in gramicidin A aligned in phospholipid membranes.

AB - Using tryptophan 13C-enriched at the C4 (Cε3) of the indole, the orientation of the Cε3 chemical shift tensor relative to the Cε3-H dipolar axis was determined from the 13C chemical shift/13C-1H dipolar 2D NMR powder pattern. The principal values obtained were 208, 137 and 15 ppm with σ33 perpendicular to the indole plane, and σ11 (least shielded direction) 5° off the Cε3-H bond toward Cξ3. The side off the Cε3-H bond was determined by comparing the reduced chemical shift anisotropies obtained by solid-state NMR and from molecular dynamics calculations of [4-13C] tryptophans in gramicidin A aligned in phospholipid membranes.

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U2 - 10.1016/S0009-2614(99)00253-5

DO - 10.1016/S0009-2614(99)00253-5

M3 - Article

AN - SCOPUS:0038338832

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VL - 303

SP - 493

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

Determination of chemical shielding tensor of an indole carbon and application to tryptophan orientation of a membrane peptide

Abstract

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