Catalogue

The datasets in this version of NMRExampleData. Load one by name, for example loadnmr(example("1d_19f_fragments")).

Name	Title	Spectra	Formats	Raw data	Sample records	Annotations	Analysis	Licence
`1d_19f_fragments`	FRAGS 1D 19F 1D 19F{1H} (600 MHz, 298 K)	1	Bruker	yes	no	no	no	None
`1d_19f_titration_sh3`	SH3 1D 19F 1D titration (500 MHz, 318 K)	11	Bruker	yes	yes	no	yes	CC BY 4.0
`1d_1h_ubq`	UBQ 1D 1H zgesgp (600 MHz, 277 K)	1	Bruker	yes	no	no	no	CC BY 4.0
`2d_hn_ubq`	UBQ 2D 1H,15N SOFAST-HMQC (600 MHz, 277 K)	1	Bruker, nmrPipe, UCSF	yes	no	no	no	CC BY 4.0
`3d_hnca_ubq`	UBQ 3D 1H,15N,13C BEST-HNCA (700 MHz, 298 K)	1	Bruker	no	no	no	no	CC BY 4.0
`calibration1d_19f`	LIG pseudo-2D 19F nutation calibration (700 MHz, 298 K)	2	Bruker	yes	yes	yes	yes	CC BY 4.0
`ccr2d_calr`	CALR 2D 1H,15N Transverse amide CCR (symmetric reconversion) (1200 MHz, 283 K)	4	Bruker	yes	no	no	yes	None
`diffusion1d_asyn`	ASYN pseudo-2D 1H 15N XSTE, 5-95% gradients (500 MHz, 283 K)	1	Bruker, nmrPipe	yes	no	no	yes	CC BY 4.0
`hetnoe2d_calr`	CALR pseudo-3D 1H,15N hetNOE (950 MHz, 283 K)	2	Bruker	yes	no	no	yes	None
`kinetics2d_cjun`	CJUN pseudo-3D 1H,15N SOFAST-HMQC (950 MHz, 293 K)	1	Bruker	no	no	no	no	CC BY 4.0
`methylccr2d_fln5`	FLN5 pseudo-3D 1H,13C Methyl TQ CCR (500 MHz, 283 K)	2	Bruker	yes	no	no	yes	CC BY 4.0
`r1rho_pin1`	PIN1 pseudo-3D 19F On-resonance R1ρ dispersion (600 MHz, 278 K)	2	Bruker	no	no	yes	no	CC BY 4.0
`relaxation1d_aas`	AAs pseudo-2D 1H PROJECT T2, 4ms per loop (600 MHz, 298 K)	1	Bruker	yes	no	no	yes	CC BY 4.0
`relaxation2d_asyn`	ASYN pseudo-3D 1H,15N 15N PD-CPMG T2 (900 MHz, 298 K)	1	Bruker	no	no	no	yes	None
`screen_bsa`	BSA pseudo-2D 19F{1H} T2 fragment screen (600 MHz, 298 K)	screen	NMRScreen	no	no	no	no	CC BY 4.0
`titration2d_fir_nbox`	FIR-Nbox 2D 1H,15N SOFAST-HMQC titration (600 MHz, 315 K)	11	Bruker	yes	yes	no	yes	None
`tract_calr`	CALR pseudo-2D 1H TRACT (700 MHz, 298 K)	2	Bruker	yes	no	no	yes	CC BY 4.0

`1d_19f_fragments`

FRAGS 1D 19F 1D 19F{1H} (600 MHz, 298 K)

UCL Fragment Library Cocktail 1

spec = loadnmr(example("1d_19f_fragments"))
fid = loadfid(example("1d_19f_fragments"))

One spectrum. Includes the raw data.

Credit: Chris Waudby, Nikita Harvey

Licence: None

`1d_19f_titration_sh3`

SH3 1D 19F 1D titration (500 MHz, 318 K)

Titration of SH3 T22G with SOS PepS2

spec = loadnmr(example("1d_19f_titration_sh3"))
fid = loadfid(example("1d_19f_titration_sh3"))
expt = reopen(exampleanalysis("1d_19f_titration_sh3"))   # with NMRAnalysis

A series of 11 spectra. Includes the raw data. 11 sample records. Includes a saved NMRAnalysis analysis. Also called peaktrack1d_sh3.

Credit: Chris Waudby, Samantha Stadmiller, Gary Pielak

Cite: Stadmiller SS, Aguilar JS, Waudby CA, Pielak GJ. Rapid Quantification of Protein-Ligand Binding via 19F NMR Lineshape Analysis. Biophys J. 2020 May 19;118(10):2537-2548. doi: 10.1016/j.bpj.2020.03.031

Licence: CC BY 4.0

`1d_1h_ubq`

UBQ 1D 1H zgesgp (600 MHz, 277 K)

13C,15N ubiquitin, 500 uM in 10% D2O, 20 mM Pi pH 6.5

spec = loadnmr(example("1d_1h_ubq"))
fid = loadfid(example("1d_1h_ubq"))

One spectrum. Includes the raw data.

Credit: Chris Waudby

Licence: CC BY 4.0

`2d_hn_ubq`

UBQ 2D 1H,15N SOFAST-HMQC (600 MHz, 277 K)

13C,15N ubiquitin, 500 uM in 10% D2O, 20 mM Pi pH 6.5

spec = loadnmr(example("2d_hn_ubq"))
spec = loadnmr(example("2d_hn_ubq", :nmrpipe))
spec = loadnmr(example("2d_hn_ubq", :ucsf))
fid = loadfid(example("2d_hn_ubq"))

One spectrum. Includes the raw data. Also as nmrPipe (2D_HN/test.ft2) and UCSF (2D_HN/hmqc.ucsf).

Credit: Chris Waudby

Licence: CC BY 4.0

`3d_hnca_ubq`

UBQ 3D 1H,15N,13C BEST-HNCA (700 MHz, 298 K)

500 uM 13C,15N ubiquitin

spec = loadnmr(example("3d_hnca_ubq"))

One spectrum. Processed data only.

Credit: Chris Waudby

Licence: CC BY 4.0

`calibration1d_19f`

LIG pseudo-2D 19F nutation calibration (700 MHz, 298 K)

100 uM 19F-ligand

spec = loadnmr(example("calibration1d_19f"))
fid = loadfid(example("calibration1d_19f"))
expt = reopen(exampleanalysis("calibration1d_19f"))   # with NMRAnalysis

A series of 2 spectra. Includes the raw data. 1 sample record. Annotated pulse programme. Includes a saved NMRAnalysis analysis.

Credit: Sophia Hazlett, Chris Waudby

Licence: CC BY 4.0

`ccr2d_calr`

CALR 2D 1H,15N Transverse amide CCR (symmetric reconversion) (1200 MHz, 283 K)

15N CALR CTD

spec = loadnmr(example("ccr2d_calr"))
fid = loadfid(example("ccr2d_calr"))
expt = reopen(exampleanalysis("ccr2d_calr"))   # with NMRAnalysis

4 spectra, in 2 groups. Includes the raw data. Includes a saved NMRAnalysis analysis.

Credit: Kleopatra Savvidou, Chris Waudby

Licence: None

`diffusion1d_asyn`

ASYN pseudo-2D 1H 15N XSTE, 5-95% gradients (500 MHz, 283 K)

15N alpha-synuclein

spec = loadnmr(example("diffusion1d_asyn"))
spec = loadnmr(example("diffusion1d_asyn", :nmrpipe))
fid = loadfid(example("diffusion1d_asyn"))
expt = reopen(exampleanalysis("diffusion1d_asyn"))   # with NMRAnalysis

One spectrum. Includes the raw data. Also as nmrPipe (pseudo2D_XSTE/test.ft1). Includes a saved NMRAnalysis analysis.

Credit: Chris Waudby, Sammy Chan, John Christodoulou

Cite: Chan SHS, Waudby CA, Cassaignau AME, Cabrita LD, Christodoulou J. Increasing the sensitivity of NMR diffusion measurements by paramagnetic longitudinal relaxation enhancement, with application to ribosome-nascent chain complexes. J Biomol NMR. 2015 Oct;63(2):151-163. doi: 10.1007/s10858-015-9968-x

Licence: CC BY 4.0

`hetnoe2d_calr`

CALR pseudo-3D 1H,15N hetNOE (950 MHz, 283 K)

15N CALR CTD

spec = loadnmr(example("hetnoe2d_calr"))
fid = loadfid(example("hetnoe2d_calr"))
expt = reopen(exampleanalysis("hetnoe2d_calr"))   # with NMRAnalysis

A series of 2 spectra. Includes the raw data. Includes a saved NMRAnalysis analysis.

Credit: Kleopatra Savvidou, Chris Waudby

Licence: None

`kinetics2d_cjun`

CJUN pseudo-3D 1H,15N SOFAST-HMQC (950 MHz, 293 K)

100 uM WT 15N cJun phosphorylation kinetics (4 min dead time)

spec = loadnmr(example("kinetics2d_cjun"))

One spectrum. Processed data only.

Credit: Chris Waudby

Cite: Waudby CA, Alvarez-Teijeiro S, Josue Ruiz E, Suppinger S, Pinotsis N, Brown PR, Behrens A, Christodoulou J, Mylona A. An intrinsic temporal order of c-JUN N-terminal phosphorylation regulates its activity by orchestrating co-factor recruitment. Nat Commun. 2022 Oct 17;13(1):6133. doi: 10.1038/s41467-022-33866-w

Licence: CC BY 4.0

`methylccr2d_fln5`

FLN5 pseudo-3D 1H,13C Methyl TQ CCR (500 MHz, 283 K)

[2H,13CH3-ILV]-FLN5

spec = loadnmr(example("methylccr2d_fln5"))
fid = loadfid(example("methylccr2d_fln5"))
expt = reopen(exampleanalysis("methylccr2d_fln5"))   # with NMRAnalysis

A series of 2 spectra. Includes the raw data. Includes a saved NMRAnalysis analysis.

Credit: Chris Waudby

Cite: Charles Burridge, Christopher A. Waudby, Tomasz Włodarski, Anaïs M. E. Cassaignau, Lisa D. Cabrita, John Christodoulou; Nascent chain dynamics and ribosome interactions within folded ribosome–nascent chain complexes observed by NMR spectroscopy. Chem. Sci. 2021; 12 (39): 13120–13126. https://doi.org/10.1039/d1sc04313g

Licence: CC BY 4.0

`r1rho_pin1`

PIN1 pseudo-3D 19F On-resonance R1ρ dispersion (600 MHz, 278 K)

On-resonance R1ρ dispersion for Pin1 (100 uM) and ligand 2 (25 uM)

spec = loadnmr(example("r1rho_pin1"))

A series of 2 spectra. Processed data only. Annotated pulse programme.

Credit: Sophia Hazlett, Chris Waudby

Licence: CC BY 4.0

`relaxation1d_aas`

AAs pseudo-2D 1H PROJECT T2, 4ms per loop (600 MHz, 298 K)

Amino acid mixture

spec = loadnmr(example("relaxation1d_aas"))
fid = loadfid(example("relaxation1d_aas"))
expt = reopen(exampleanalysis("relaxation1d_aas"))   # with NMRAnalysis

One spectrum. Includes the raw data. Includes a saved NMRAnalysis analysis.

Credit: Chris Waudby, Kitty Gong

Licence: CC BY 4.0

`relaxation2d_asyn`

ASYN pseudo-3D 1H,15N 15N PD-CPMG T2 (900 MHz, 298 K)

70 uM 15N aSyn, proton-decoupled CPMG for R2 measurement (28.09 ms per cycle)

spec = loadnmr(example("relaxation2d_asyn"))
expt = reopen(exampleanalysis("relaxation2d_asyn"))   # with NMRAnalysis

One spectrum. Processed data only. Includes a saved NMRAnalysis analysis.

Credit: Chris Waudby, Anders Malmendal

Licence: None

`screen_bsa`

BSA pseudo-2D 19F{1H} T2 fragment screen (600 MHz, 298 K)

Fragment screen of BSA (0.2 mg/mL in 50 mM Tris pH 7.4, 100 mM NaCl): 15 cocktails, each with a fragment-only reference.

screen(example("screen_bsa"))

A screen, for NMRScreen.

Credit: Chris Waudby, Nikita Harvey

Licence: CC BY 4.0

`titration2d_fir_nbox`

FIR-Nbox 2D 1H,15N SOFAST-HMQC titration (600 MHz, 315 K)

Titration of FIR RRM1-RRM2 with Nbox peptide

spec = loadnmr(example("titration2d_fir_nbox"))
fid = loadfid(example("titration2d_fir_nbox"))
expt = reopen(exampleanalysis("titration2d_fir_nbox"))   # with NMRAnalysis

A series of 11 spectra. Includes the raw data. 11 sample records. Includes a saved NMRAnalysis analysis.

Credit: Chris Waudby, Andres Ramos, Cyprian Cukier

Cite: Cukier, C., Hollingworth, D., Martin, S. et al. Molecular basis of FIR-mediated c-myc transcriptional control. Nat Struct Mol Biol 17, 1058–1064 (2010). https://doi.org/10.1038/nsmb.1883

Licence: None

`tract_calr`

CALR pseudo-2D 1H TRACT (700 MHz, 298 K)

60 uM 15N CRT lectin-GSG-C163S

spec = loadnmr(example("tract_calr"))
fid = loadfid(example("tract_calr"))
expt = reopen(exampleanalysis("tract_calr"))   # with NMRAnalysis

A series of 2 spectra. Includes the raw data. Includes a saved NMRAnalysis analysis.

Credit: Kleopatra Savvidou, Chris Waudby

Licence: CC BY 4.0