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

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish (US)
Pages (from-to)493-498
Number of pages6
JournalChemical Physics Letters
Volume303
Issue number5-6
DOIs
StatePublished - Apr 16 1999

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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