1H, 13C and 15N chemical shift referencing in biomolecular NMR (original) (raw)

Summary

A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here.

Access this article

Log in via an institution

Subscribe and save

• Get 10 units per month
• Download Article/Chapter or eBook
• 1 Unit = 1 Article or 1 Chapter
• Cancel anytime Subscribe now

Buy Now

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Similar content being viewed by others

Abbreviations

TMS:

tetramethylsilane

TSP:

3-(trimethylsilyl)-propionate, sodium salt

DSS:

2,2-dimethyl-2-silapentane-5-sulfonate, sodium salt

TFE:

2,2,2-trifluoroethanol

DMSO:

dimethyl sulfoxide

References

• BaxA. and SubramanianJ. (1986) J. Magn. Reson., 67, 565–570.
  ADS Google Scholar
• CloreG.M. and GronenbornA.M. (1991) Science, 252, 1390–1396.
  Article ADS Google Scholar
• deDiosA.C., PearsonJ.G. and OldfieldE. (1993a) Science, 260, 1491–1495.
  Article ADS Google Scholar
• deDiosA.C., PearsonJ.G. and OldfieldE. (1993b) J. Am. Chem. Soc., 115, 9768–9773.
  Article Google Scholar
• DeMarcoA. (1977) J. Magn. Reson., 26, 527–528.
  ADS Google Scholar
• EdisonA.S., AbildgaardF., WestlerW.M., MooberryE.S. and MarkleyJ.L. (1994) Methods Enzymol., 239, 3–91.
  Article Google Scholar
• GippertG.P., YipP.F., WrightP.E. and CaseD.A. (1990) Biochem. Pharmacol., 40, 15–22.
  Article Google Scholar
• HerranzJ., GonzalezC., RicoM., NietoJ.L., SantoroJ., JimenezM.A., BruixM., NeiraJ.L. and BlancoF.J. (1992) Magn. Reson. Chem., 30, 1012–1018.
  Article Google Scholar
• KayL.E., IkuraM., TschudinR. and BaxA. (1990) J. Magn. Reson., 89, 496–514.
  ADS Google Scholar
• LamY.F. and KotowyczG. (1977) FEBS Lett., 78, 181–183.
  Article Google Scholar
• LeightonP. and LuP. (1987) Biochemistry, 26, 7262–7271.
  Article Google Scholar
• LeMasterD.M. and RichardsF.M. (1985) Biochemistry, 24, 7263–7268.
  Article Google Scholar
• LiveD.H. and ChanS.I. (1969) Anal. Chem., 42, 791–792.
  Article Google Scholar
• LiveD.H., DavisD.G., AgostaW.C. and CowburnD. (1984) J. Am. Chem. Soc., 106, 1939–1943.
  Article Google Scholar
• MorrisG.A. and FreemanR. (1979) J. Am. Chem. Soc., 101, 760–762.
  Article Google Scholar
• ÖsapayK. and CaseD.A. (1991) J. Am. Chem. Soc., 113, 9436–9444.
  Article Google Scholar
• ÖsapayK. and CaseD.A. (1994) J. Biomol. NMR, 4, 215–225.
  Article Google Scholar
• PastoreA. and SaudekV. (1990) J. Magn. Reson., 90, 165–176.
  ADS Google Scholar
• ReilyM.D., ThanabalV. and OmecinskyD.O. (1992) J. Am. Chem. Soc., 114, 6251–6252.
  Article Google Scholar
• RicharzR. and WüthrichK. (1978) Biopolymers, 17, 2133–2141.
  Article Google Scholar
• SeaveyB.R., FarrE.A., WestlerW.M. and MarkleyJ.L. (1991) J. Biomol. NMR, 1, 217–236.
  Article Google Scholar
• ShimizuA., IkeguchiM. and SugaiS. (1994) J. Biomol. NMR, 4, 859–862.
  Article Google Scholar
• SperaS. and BaxA. (1991) J. Am. Chem. Soc., 113, 5490–5492.
  Article Google Scholar
• SrinivasanP.R. and LichterR.L. (1977) J. Magn. Reson., 28, 227–234.
  ADS Google Scholar
• SzilagyiL. and JardetzkyO. (1989) J. Magn. Reson., 83, 441–449.
  ADS Google Scholar
• ThanabalV., OmecinskyD.O., ReilyM.D. and CodyW.L. (1994) J. Biomol. NMR, 4, 47–59.
  Article Google Scholar
• WilliamsonM.P., AsakuraT., NakamuraE. and DemuraM. (1992) J. Biomol. NMR, 2, 83–98.
  Article Google Scholar
• WishartD.S., RichardsF.M. and SykesB.D. (1991) J. Mol. Biol., 222, 311–333.
  Article Google Scholar
• WishartD.S., RichardsF.M. and SykesB.D. (1992) Biochemistry, 31, 1647–1651.
  Article Google Scholar
• WishartD.S. and SykesB.D. (1994a) J. Biomol. NMR, 4, 171–180.
  Article Google Scholar
• WishartD.S. and SykesB.D. (1994b) Methods Enzymol., 239, 363–392.
  Article Google Scholar
• WitanowskiM., StefaniukL. and WebbG.A. (1993) Annu. Rep. NMR Spectrosc., 25, 1–480.
  Article Google Scholar

Download references

Author information

Authors and Affiliations

1. Protein Engineering Network of Centres of Excellence, Department of Biochemistry, University of Alberta, T6G 2S2, Edmonton, AB, Canada
   David S. Wishart, Colin G. Bigam & Brian D. Sykes
2. Department of Molecular Biology, The Scripps Research Institute, 10666 North Torrey Pines Road, 92037, La Jolla, CA, U.S.A.
   Jian Yao & H. Jane Dyson
3. National Magnetic Resonance Facility at Madison, Department of Biochemistry, University of Wisconsin at Madison, 420 Henry Mall, 53706-1569, Madison, WI, U.S.A.
   Frits Abildgaard & John L. Markley
4. Department of Chemistry, University of Illinois at Urbana-Champaign, 505 South Mathews Avenue, 61801, Urbana, IL, U.S.A.
   Eric Oldfield

Authors

1. David S. Wishart
   You can also search for this author inPubMed Google Scholar
2. Colin G. Bigam
   You can also search for this author inPubMed Google Scholar
3. Jian Yao
   You can also search for this author inPubMed Google Scholar
4. Frits Abildgaard
   You can also search for this author inPubMed Google Scholar
5. H. Jane Dyson
   You can also search for this author inPubMed Google Scholar
6. Eric Oldfield
   You can also search for this author inPubMed Google Scholar
7. John L. Markley
   You can also search for this author inPubMed Google Scholar
8. Brian D. Sykes
   You can also search for this author inPubMed Google Scholar

Rights and permissions

About this article

Cite this article

Wishart, D.S., Bigam, C.G., Yao, J. et al. 1H, 13C and 15N chemical shift referencing in biomolecular NMR.J Biomol NMR 6, 135–140 (1995). https://doi.org/10.1007/BF00211777

Download citation

• Received: 22 February 1995
• Accepted: 20 March 1995
• Published: 01 September 1995
• Issue Date: September 1995
• DOI: https://doi.org/10.1007/BF00211777

Keywords