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NMR processing:
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NMR assignment:
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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
ASDP
UNIO ATNOS-Candid
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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
BMRB CS-Rosetta
Homology-based:
CS23D
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Torsion angles from chemical shifts:
Preditor
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Secondary structure from chemical shifts:
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PECAN
Flexibility from chemical shifts:
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Interactions from chemical shifts:
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Chemical shifts re-referencing:
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SAVES2 or SAVES4
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Ramachandran Plot
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Verify_3D
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Quality Control Check
NMR spectrum prediction:
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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+
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CH3shift- Methyl
ArShift- Aromatic
ShiftS
Proshift
PPM
CheShift-2- Cα
From sequence:
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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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Old 01-04-2016, 07:49 PM
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Default Solid state NMR of salivary calculi: Proline-rich salivary proteins, citrate, polysaccharides, lipids, and organic–mineral interactions

Solid state NMR of salivary calculi: Proline-rich salivary proteins, citrate, polysaccharides, lipids, and organic–mineral interactions

Publication date: Available online 3 January 2016
Source:Comptes Rendus Chimie

Author(s): Yang Li, David G. Reid, Dominique Bazin, Michel Daudon, Melinda J. Duer

Solid state NMR (ssNMR) can characterize mineral (31P) and organic (13C) components of human salivary stones (n*=*8). All show apatitic 31P spectra. 13C ssNMR indicates more protein, of more consistent composition, than apatitic uroliths, with prominent signals from Tyr, Phe, and His. Citrate and lipids, identified by dipolar dephasing (DD), and polysaccharides are also observable in varying amounts. 13C{31P} rotational echo double resonance (13C{31P} REDOR) identifies carbon atoms in close (






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