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NMR processing:
MDD
NMR assignment:
Backbone:
Autoassign
MARS
UNIO Match
PINE
Side-chains:
UNIO ATNOS-Ascan
NOEs:
UNIO ATNOS-Candid
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:
PROSESS
PSVS
RPF scores
iCing
Chemical shifts:
PROSESS
CheShift2
Vasco
iCing
RDCs:
DC
Anisofit
Pseudocontact shifts:
Anisofit
Protein geomtery:
Resolution-by-Proxy
PROSESS
What-If
iCing
PSVS
MolProbity
SAVES2 or SAVES4
Vadar
Prosa
ProQ
MetaMQAPII
PSQS
Eval123D
STAN
Ramachandran Plot
Rampage
ERRAT
Verify_3D
Harmony
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:
camLILA
ccSOL
Camfold
camGroEL
Zyggregator
Isotope labeling:
UPLABEL
Solid-state NMR:
sedNMR


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Unread 01-23-2005, 03:06 PM
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Default Answered: Hi guys I need to help to restate this small pragraph? Chemical shift?solid state physics?

The chemical shift The chemical shift is one of the most important observables in nuclear magnetic resonance. It provides valuable information about the chemical environment around a nucleus. In a real spin system, nuclei are surrounded by atomic and molecular electron clouds which interact with the nuclear spin angular moment. The principal influence of the surrounding electrons is the magnetic screening which results when electronic orbitals are perturbed by the applied magnetic field BO. The effect of the magnetic screening (shielding), called nuclear shielding, can enhance or oppose the main field. This shielding interaction is isotropic in liquids but in general it has rotational anisotropy in solids. The spin Hamiltonian describing the shielding interaction is therefore Hcs=-S.I.Bo=-g I. segma . BoWhere S is the shielding tensor and σ is the chemical shift tensor which describes the orientation dependence of the interaction. The averaging of the interaction over all possible random orientations in a crystal sample produces a line-broadening which in this case is field dependent.
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Best Answer - Posted by lil
Atomic and molecular electron clouds magnetically screen the nucleus of an atom or molecule from a field B0 through pertubations of the electron orbitals, called nuclear shielding. The angular dependence of nuclear shielding in solids gives the spin Hamiltonian in terms of shielding tensor S and chemical shift tensor σHcs = -S I B0 = -g I σ B0Averaging over all possible molecular orientations within a crystal leads to field dependent line broadening.

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Default Hi guys I need to help to restate this small pragraph? Chemical shift?solid state physics?

Atomic and molecular electron clouds magnetically screen the nucleus of an atom or molecule from a field B0 through pertubations of the electron orbitals, called nuclear shielding. The angular dependence of nuclear shielding in solids gives the spin Hamiltonian in terms of shielding tensor S and chemical shift tensor σHcs = -S I B0 = -g I σ B0Averaging over all possible molecular orientations within a crystal leads to field dependent line broadening.

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