NMR paper Analysis of biological fluids using 600 MHz proton NMR spectroscopy: application of h

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[NMR paper] Analysis of biological fluids using 600 MHz proton NMR spectroscopy: application of h

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NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

Chemical shifts re-referencing:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

Quality Control Check

NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

Chemical shifts prediction:

From structure:

Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

From sequence:

Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

CCPN

From NMR-STAR 3.1

Validate NMR-STAR 3.1

NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

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08-21-2010, 11:53 PM

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Analysis of biological fluids using 600 MHz proton NMR spectroscopy: application of h

Analysis of biological fluids using 600 MHz proton NMR spectroscopy: application of homonuclear two-dimensional J-resolved spectroscopy to urine and blood plasma for spectral simplification and assignment.

Related Articles Analysis of biological fluids using 600 MHz proton NMR spectroscopy: application of homonuclear two-dimensional J-resolved spectroscopy to urine and blood plasma for spectral simplification and assignment.

J Pharm Biomed Anal. 1993 Jan;11(1):21-31

Authors: Foxall PJ, Parkinson JA, Sadler IH, Lindon JC, Nicholson JK

The application of 600 MHz two-dimensional J-resolved 1H NMR spectroscopy (JRES) to the analysis of human urine and blood plasma is demonstrated. This method when applied at very high field gives a rapid means of simplifying and aiding the assignment of highly overlapped resonances of minor metabolites in biofluids. Using this approach, mixtures of drug and endogenous metabolites were identified in untreated urine samples, the signals of which were extensively overlapped in single pulse 600 MHz spectra. For untreated blood plasma samples the JRES experiment was also effective for the selective attenuation of signals from the plasma proteins thus revealing strong well-resolved signals from the low molecular weight components. For the first time it was shown to be possible to assign in detail the spectra region from 3 to 4 ppm in blood plasma, including the complete assignment of the signals from alpha- and beta-glucose. JRES spectra of plasma were much easier to interpret and had a much higher information content than equivalent one-dimensional Hahn spin-echo spectra, thus aiding the identification of non protein-bound low molecular weight metabolites in plasma.

PMID: 8466956 [PubMed - indexed for MEDLINE]

Source: PubMed

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