NMR paper ¹H-NMR Profiling and Carbon Isotope Discrimination as Tools for the Comparative Assessment of Walnut (Juglans regia L.) Cultivars with Various Geographical and Genetic Origins-A Preliminary Study.

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[NMR paper] ¹H-NMR Profiling and Carbon Isotope Discrimination as Tools for the Comparative Assessment of Walnut (Juglans regia L.) Cultivars with Various Geographical and Genetic Origins-A Preliminary Study.

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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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04-12-2019, 05:25 PM

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¹H-NMR Profiling and Carbon Isotope Discrimination as Tools for the Comparative Assessment of Walnut (Juglans regia L.) Cultivars with Various Geographical and Genetic Origins-A Preliminary Study.

Related Articles ¹H-NMR Profiling and Carbon Isotope Discrimination as Tools for the Comparative Assessment of Walnut (Juglans regia L.) Cultivars with Various Geographical and Genetic Origins-A Preliminary Study.

Molecules. 2019 Apr 08;24(7):

Authors: Popescu R, Ionete RE, Botoran OR, Costinel D, Bucura F, Geana EI, 'Alabedallat YFJ, Botu M

Abstract
:The aim of the study was to investigate the differences between walnut genotypes of various geographical and genetic origins grown under the same or different environmental conditions. The biological material analyzed consisted in walnut kernels of 34 cultivars, nine advanced selections, and six hybrids harvested in 2015 and 2016, summing up to a total of 64 samples. The walnuts, walnut oil, and residue were characterized in respect to their chemical (proximate composition-fat, protein, nutritional value, fatty acids profile by ¹H-NMR) and carbon-13 isotopic composition. The data was used to statistically discriminate the cultivars according to composition, geographical area of origin, and year of harvest, comparing the Romanian cultivars, selections, and hybrids with the internationally available ones.

PMID: 30965673 [PubMed - in process]

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