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NOEs:
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Structure from NMR restraints:
Ab initio:
GeNMR
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Fragment-based:
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Template-based:
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Refinement:
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Structure from chemical shifts:
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Homology-based:
CS23D
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Torsion angles from chemical shifts:
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Secondary structure from chemical shifts:
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Flexibility from chemical shifts:
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Chemical shifts re-referencing:
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Flexibility from structure:
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Methyl S2
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Molecular dynamics:
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Chemical shifts prediction:
From structure:
Shiftx2
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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
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NMR sample preparation:
Protein disorder:
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Protein solubility:
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Isotope labeling:
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Default Organic Structures from 2D NMR Spectra

Organic Structures from 2D NMR Spectra

The derivation of structural information from spectroscopic data is now an integral part of organic chemistry courses at all Universities. Over recent years, a number of powerful two-dimensional NMR techniques (e.g. HSQC, HMBC, TOCSY, COSY and NOESY) have been developed and these have vastly expanded the amount of structural information that can be obtained by NMR spectroscopy. Improvements in NMR instrumentation now mean that 2D NMR spectra are routinely (and sometimes automatically) acquired during the...

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