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NMR processing:
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NMR assignment:
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MARS
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PINE
Side-chains:
UNIO ATNOS-Ascan
NOEs:
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UNIO Candid
ASDP
Structure from NMR restraints:
Ab initio:
GeNMR
Cyana
XPLOR-NIH
ASDP
UNIO ATNOS-Candid
UNIO Candid
Fragment-based:
BMRB CS-Rosetta
Rosetta-NMR (Robetta)
Template-based:
GeNMR
I-TASSER
Refinement:
Amber
Structure from chemical shifts:
Fragment-based:
WeNMR CS-Rosetta
BMRB CS-Rosetta
Homology-based:
CS23D
Simshift
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:
Shiftcor
UNIO Shiftinspector
LACS
CheckShift
RefDB
NMR model quality:
NOEs, other restraints:
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PSVS
RPF scores
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Chemical shifts:
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Vasco
iCing
RDCs:
DC
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Pseudocontact shifts:
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Protein geomtery:
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PSVS
MolProbity
SAVES2 or SAVES4
Vadar
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STAN
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Verify_3D
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NMR spectrum prediction:
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V-NMR
Flexibility from structure:
Backbone S2
Methyl S2
B-factor
Molecular dynamics:
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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:
camLILA
ccSOL
Camfold
camGroEL
Zyggregator
Isotope labeling:
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Solid-state NMR:
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Old 08-04-2015, 03:00 PM
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Default Discrimination of human semen specimens by NMR data, sperm parameters, and statistical analysis.

Discrimination of human semen specimens by NMR data, sperm parameters, and statistical analysis.

Discrimination of human semen specimens by NMR data, sperm parameters, and statistical analysis.

Syst Biol Reprod Med. 2015 Aug 3;:1-7

Authors: Bonechi C, Collodel G, Donati A, Martini S, Moretti E, Rossi C

Abstract
Human seminal fluid is a complex mixture of secretions originated from epididymis and the male accessory sex glands. It contains a variety of both inorganic and organic components, among which proteins are a major part of the high molecular-mass substances. In this study, 83 human seminal plasma samples were analyzed using a combined Nuclear Magnetic Resonance (NMR) Spectroscopy and Principal Component Analysis (PCA) approach to discriminate patients in relation to semen characteristics and/or conditions affecting the fertility status. Results showed a discrimination between patients with leukocytospermia and with the concomitant presence of varicocele/ex varicocele and leukocytospermia. Patients with testicular cancer, necrozoospermia, and azoospermia were separated from the other patient clusters. In addition, a differentiation of semen quality was also possible. This study represents to first use of sperm parameters together with NMR data as variables in the PCA analysis. Furthermore, this methodology allows the identification of the metabolites which play the most important role in identifying differences among human seminal plasma samples.


PMID: 26236922 [PubMed - as supplied by publisher]



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