FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1990721255> ?p ?o ?g. }

• W1990721255 endingPage "423" @default.
• W1990721255 startingPage "408" @default.
• W1990721255 abstract "Abstract We have used density functional calculations on model peptides to study conformational effects on 15 N, 13 Cα, 13 Cβ, and 13 C′ chemical shifts, associated with hydrogen bonding, backbone conformation, and side‐chain orientation. The results show a significant dependence on the backbone torsion angles of the nearest three residues. Contributions to 15 N chemical shifts from hydrogen bonding (up to 8 ppm), backbone conformation (up to 13 ppm), side‐chain orientation and neighborhood residue effects (up to 22 ppm) are significant, and a unified theory will be required to account for their behavior in proteins. In contrast to this, the dependence on sequence and hydrogen bonding is much less for 13 Cα and 13 Cβ chemical shifts (<0.5 ppm), and moderate for carbonyl carbon shifts (<2 ppm). The effects of side‐chain orientation are mainly limited to the residue itself for both nitrogen and carbon, but the χ 1 effect is also significant for the nitrogen shift of the following residue and for the 13 C′ shift of the preceding residue. The calculated results are used, in conjunction with an additive model of chemical shift contributions, to create an algorithm for prediction of 15 N and 13 C shifts in proteins from their structure; this includes a model to extrapolate results to regions of torsion angle space that have not been explicitly studied by density functional theory (DFT) calculations. Crystal structures of 20 proteins with measured shifts have been used to test the prediction scheme. Root mean square deviations between calculated and experimental shifts 2.71, 1.22, 1.31, and 1.28 ppm for N, Cα, Cβ, and C′, respectively. This prediction algorithm should be helpful in NMR assignment, crystal and solution structure comparison, and structure refinement. © 2002 Wiley Periodicals, Inc. Biopolymers 65: 408–423, 2002" @default.
• W1990721255 created "2016-06-24" @default.
• W1990721255 creator A5014694160 @default.
• W1990721255 creator A5062314192 @default.
• W1990721255 date "2002-10-29" @default.
• W1990721255 modified "2023-10-12" @default.
• W1990721255 title "Probing multiple effects on15N,13C?,13C?, and13C? chemical shifts in peptides using density functional theory" @default.
• W1990721255 cites W1510998615 @default.
• W1990721255 cites W1589295940 @default.
• W1990721255 cites W1992933392 @default.
• W1990721255 cites W1999577517 @default.
• W1990721255 cites W2004350639 @default.
• W1990721255 cites W2005859698 @default.
• W1990721255 cites W2009304496 @default.
• W1990721255 cites W2009666716 @default.
• W1990721255 cites W2014291666 @default.
• W1990721255 cites W2021879059 @default.
• W1990721255 cites W2031292508 @default.
• W1990721255 cites W2042478558 @default.
• W1990721255 cites W2045950270 @default.
• W1990721255 cites W2049079467 @default.
• W1990721255 cites W2050559515 @default.
• W1990721255 cites W2066318940 @default.
• W1990721255 cites W2073377344 @default.
• W1990721255 cites W2077981203 @default.
• W1990721255 cites W2080357481 @default.
• W1990721255 cites W2092544746 @default.
• W1990721255 cites W2101574921 @default.
• W1990721255 cites W2110212185 @default.
• W1990721255 cites W2131536333 @default.
• W1990721255 cites W2141098684 @default.
• W1990721255 cites W2141461529 @default.
• W1990721255 cites W2952560289 @default.
• W1990721255 cites W323683347 @default.
• W1990721255 doi "https://doi.org/10.1002/bip.10276" @default.
• W1990721255 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/12434429" @default.
• W1990721255 hasPublicationYear "2002" @default.
• W1990721255 type Work @default.
• W1990721255 sameAs 1990721255 @default.
• W1990721255 citedByCount "165" @default.
• W1990721255 countsByYear W19907212552012 @default.
• W1990721255 countsByYear W19907212552013 @default.
• W1990721255 countsByYear W19907212552014 @default.
• W1990721255 countsByYear W19907212552015 @default.
• W1990721255 countsByYear W19907212552016 @default.
• W1990721255 countsByYear W19907212552017 @default.
• W1990721255 countsByYear W19907212552018 @default.
• W1990721255 countsByYear W19907212552019 @default.
• W1990721255 countsByYear W19907212552020 @default.
• W1990721255 countsByYear W19907212552021 @default.
• W1990721255 countsByYear W19907212552022 @default.
• W1990721255 countsByYear W19907212552023 @default.
• W1990721255 crossrefType "journal-article" @default.
• W1990721255 hasAuthorship W1990721255A5014694160 @default.
• W1990721255 hasAuthorship W1990721255A5062314192 @default.
• W1990721255 hasConcept C111429119 @default.
• W1990721255 hasConcept C112887158 @default.
• W1990721255 hasConcept C147597530 @default.
• W1990721255 hasConcept C147789679 @default.
• W1990721255 hasConcept C152365726 @default.
• W1990721255 hasConcept C178790620 @default.
• W1990721255 hasConcept C185592680 @default.
• W1990721255 hasConcept C204921945 @default.
• W1990721255 hasConcept C2781338088 @default.
• W1990721255 hasConcept C32909587 @default.
• W1990721255 hasConcept C521977710 @default.
• W1990721255 hasConcept C537208039 @default.
• W1990721255 hasConcept C8010536 @default.
• W1990721255 hasConcept C89025888 @default.
• W1990721255 hasConceptScore W1990721255C111429119 @default.
• W1990721255 hasConceptScore W1990721255C112887158 @default.
• W1990721255 hasConceptScore W1990721255C147597530 @default.
• W1990721255 hasConceptScore W1990721255C147789679 @default.
• W1990721255 hasConceptScore W1990721255C152365726 @default.
• W1990721255 hasConceptScore W1990721255C178790620 @default.
• W1990721255 hasConceptScore W1990721255C185592680 @default.
• W1990721255 hasConceptScore W1990721255C204921945 @default.
• W1990721255 hasConceptScore W1990721255C2781338088 @default.
• W1990721255 hasConceptScore W1990721255C32909587 @default.
• W1990721255 hasConceptScore W1990721255C521977710 @default.
• W1990721255 hasConceptScore W1990721255C537208039 @default.
• W1990721255 hasConceptScore W1990721255C8010536 @default.
• W1990721255 hasConceptScore W1990721255C89025888 @default.
• W1990721255 hasIssue "6" @default.
• W1990721255 hasLocation W19907212551 @default.
• W1990721255 hasLocation W19907212552 @default.
• W1990721255 hasOpenAccess W1990721255 @default.
• W1990721255 hasPrimaryLocation W19907212551 @default.
• W1990721255 hasRelatedWork W129000474 @default.
• W1990721255 hasRelatedWork W1715467939 @default.
• W1990721255 hasRelatedWork W1977613337 @default.
• W1990721255 hasRelatedWork W1990619265 @default.
• W1990721255 hasRelatedWork W2053887508 @default.
• W1990721255 hasRelatedWork W2075921262 @default.
• W1990721255 hasRelatedWork W2112380088 @default.
• W1990721255 hasRelatedWork W2128884622 @default.
• W1990721255 hasRelatedWork W2161756346 @default.
• W1990721255 hasRelatedWork W2300182960 @default.

• next