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NMR processing:
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PINE
Side-chains:
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NOEs:
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UNIO Candid
ASDP
Structure from NMR restraints:
Ab initio:
GeNMR
Cyana
XPLOR-NIH
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Fragment-based:
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Rosetta-NMR (Robetta)
Template-based:
GeNMR
I-TASSER
Refinement:
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Structure from chemical shifts:
Fragment-based:
WeNMR CS-Rosetta
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Homology-based:
CS23D
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Torsion angles from chemical shifts:
Preditor
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Promega- Proline
Secondary structure from chemical shifts:
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TALOS
MICS caps, β-turns
d2D
PECAN
Flexibility from chemical shifts:
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Interactions from chemical shifts:
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Chemical shifts re-referencing:
Shiftcor
UNIO Shiftinspector
LACS
CheckShift
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NMR model quality:
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RDCs:
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Pseudocontact shifts:
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SAVES2 or SAVES4
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MetaMQAPII
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V-NMR
Flexibility from structure:
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Methyl S2
B-factor
Molecular dynamics:
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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:
camLILA
ccSOL
Camfold
camGroEL
Zyggregator
Isotope labeling:
UPLABEL
Solid-state NMR:
sedNMR


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Default Red wines attenuate TNF? production in human histiocytic lymphoma cell line: an NMR spectroscopy and chemometrics based study.

Red wines attenuate TNF? production in human histiocytic lymphoma cell line: an NMR spectroscopy and chemometrics based study.

Related Articles Red wines attenuate TNF? production in human histiocytic lymphoma cell line: an NMR spectroscopy and chemometrics based study.

Food Chem. 2013 Dec 1;141(3):3124-30

Authors: Ali K, Iqbal M, Fortes AM, Pais MS, Korthout HA, Verpoorte R, Choi YH

Abstract
Nuclear magnetic resonance (NMR) spectroscopy and multivariate data analyses methods are applied to the metabolic profiling of different red wines from Portugal. The water, methanol-water (1:1), and methanol fractions from solid phase extraction (SPE) with C18 resin were subjected to in vitro TNF? activity assay. Principal component analysis allowed the clear separation among the different SPE fractions according to the activity. Various supervised data reduction algorithms were tested and compared to highlight the TNF? inhibition by SPE fractions of wines. Partial least squares-discriminant analysis and orthogonal bidirectional PLS-DA were found most effective in discriminating the samples with different activities. By calculating variable importance in the projection, the active ingredients in the high activity samples have been identified as caftaric acid, quercetin, and catechin. Among the different vintages, samples from 2010 vintage were found with maximum anti-TNF? activity. The effectiveness of NMR spectroscopy in combination with chemometrics to identify the possible bioactivity in the several crude extracts is highlighted.


PMID: 23871068 [PubMed - indexed for MEDLINE]



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