13C chemical shift and 13C-15N dipolar tensors for the peptide bond: [1-13C]glycyl[15N]glycine·HCl·H2O

Jelinski, Lynn W.; Ruben, D. J.; Torchia, Dennis A.; Griffin, Robert G.

doi:10.1016/0022-2364(83)90238-x

Cited by 57 publications

(58 citation statements)

References 22 publications

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“…13 C and 15 N chemical-shift tensors for this dipeptide (14,15) As examples, the technique has been used to study biopolyhave been widely used (16,17) as models for the peptide mers such as collagen (1), membrane proteins such as grambond in biological molecules. Furthermore, the glycylglycine icidin (2,3), and synthetic polymers such as nylon (4) and dipeptide repeat is a common motif in the dragline silk from Kevlar (5).…”

Section: Introductionmentioning

confidence: 99%

Deuterium Quadrupole-Coupling and Chemical-Shielding Tensors in the Model Dipeptide Glycylglycine Monohydrochloride Monohydrate

Michal

Wehman

Jelinski

1996

Journal of Magnetic Resonance, Series B

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Section: Introductionmentioning

confidence: 99%

Deuterium Quadrupole-Coupling and Chemical-Shielding Tensors in the Model Dipeptide Glycylglycine Monohydrochloride Monohydrate

Michal

Wehman

Jelinski

1996

Journal of Magnetic Resonance, Series B

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“…For heteronuclear dipolar and carbon-bound 2H quadrupolar interactions the unique axis of these nearly axially symmetric spin interactions is aligned with the internuclear vector, for instance the dipolar interaction between 'SN of one amino acid and the '3C 1 carbon of an adjacent amino acid has the 15NJ3C heteronuclear dipolar interaction axis aligned with this peptide bond direction. Axially asymmetric interaction tensors, such as 15N and 13C chemical shifts have been extensively characterized, both by means of single-crystal studies (Stark et al, 1983;Harbison et al, 1984) and by relative alignment of spin interaction tensors (Hartzell et al, 1987;Valentine et al, 1987;Teng et al, 1992). From the determination of numerous 15N chemical shift tensor orientations in the backbone of gramicidin A, it appears that it is not necessary to experimentally characterize the tensors for each site of interest (Mai et al, 1993).…”

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confidence: 99%

Macromolecular structural elucidation with solid-state NMR-derived orientational constraints

et al. 1996

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The complete structure determination of a polypeptide in a lipid bilayer environment is demonstrated built solely upon orientational constraints derived from solid-state NMR observations. Such constraints are obtained from isotopically labeled samples uniformly aligned with respect to the B(0) field. Each observation constrains the molecular frame with respect to B(0) and the bilayer normal, which are arranged to be parallel. These constraints are not only very precise ( a few tenths of a degree), but also very accurate. This is clearly demonstrated as the backbone structure is assembled sequentially and the i to i + 6 hydrogen bonds in this structure of the gramicidin channel are shown on average to be within 0.5 A of ideal geometry. Similarly, the side chains are assembled independently and in a radial direction from the backbone. The lack of considerable atomic overlap between side chains also demonstrates the accuracy of the constraints. Through this complete structure, solid-state NMR is demonstrated as an approach for determining three-dimensional macromolecular structure.

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“…It is quite common that one principal axis of the chemical shift tensor is perpendicular to the dipolar vector (internuclear vector) in a dipolar coupled spin pair (10)(11)(12)(13)(14)(15)(16). If we assume that one principal component, v,,, of the CS tensor at one nucleus is perpendicular to the dipolar vector, matrix elements of the effective dipolar/chemical shift tensor T at this nucleus in the AX spin system are given by eq.…”

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confidence: 99%

Phosphorus-31 chemical shieldings in a fused cis-1,2,3-benzothiadiphosphole: a dipolar NMR study

Wu¹,

Wasylishen²,

Power³

et al. 1992

Can. J. Chem.

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GANG WU, RODERICK E. WASYLISHEN, WILLIAM P. POWER, and GRAZLANO BACCOLINI. Can. J. Chem. 70, 1229Chem. 70, (1992. Phosphorus-31 NMR static powder spectra and high-resolution magic angle spinnlng spectra have been obtained for a new heterocyclic compound, cis-2,10-dimethyl[l,2,3]benzothiad~phospholo[2,3b][1,2,3]benzothiadiphosphole (I), which contains a P(II1)-P(II1) single bond. The homonuclear 3 1~-3 '~ dipolar interaction manifests itself in both the magic angle spinning spectra and the non-spinning llne shape. Under the AX spin pair approximation, analysis of the spinning sidebands in the MAS experiment yields a full characterization of the two 3 1~ chemical shielding tensors. This approxlmation is confirmed by the exact powder line shape simulation for a homonuclear spin pair. Analysis of the dipolar subspectra also yields the absolute sign of 'J(P,P), which is found to be negative. (I), qui contient une liaison simple P(II1)-P(II1). L'interaction dipolarle 'P-"Phomonuclkaire se manifeste tant dans le spectre determine 21 l'aide de la technique de rotation a l'angle magique que dans la forme de la raie du spectre statique. En utilisant l'approximation AX pour la paire de spin, l'analyse des bandes latkrales de rotation obtenues lors des experiences r6alisCes B l'aide de la technique de rotation B I'angle magique, on obtient une caractkrisation complkte des deux tenseurs de blindage chimique du 3 '~. Cette approximation est confirmte par la simulation exacte de la forme de la raie du spectre statique pour une paire de spin homonuclkaires. L'analyse des sous-spectres dipolaires fournit aussi le signe absolu de la constante 'J(P,P), qui est nkgative.Mots clis : liaison simple phosphore-phosphore, tenseurs de blindage chimique, RMN dipolaire, technique de rotation a l'angle magique, forme de la raie du spectre statique.[Traduit par la redaction]

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13C chemical shift and 13C-15N dipolar tensors for the peptide bond: [1-13C]glycyl[15N]glycine·HCl·H2O

Cited by 57 publications

References 22 publications

Deuterium Quadrupole-Coupling and Chemical-Shielding Tensors in the Model Dipeptide Glycylglycine Monohydrochloride Monohydrate

Deuterium Quadrupole-Coupling and Chemical-Shielding Tensors in the Model Dipeptide Glycylglycine Monohydrochloride Monohydrate

Macromolecular structural elucidation with solid-state NMR-derived orientational constraints

Phosphorus-31 chemical shieldings in a fused cis-1,2,3-benzothiadiphosphole: a dipolar NMR study

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