SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-13C HSQC 2.15 mM [U-100% 13C; U-100% 15N] CCL11/Eotaxin, 95% H2O/5% D2O 100 95% H2O/5% D2O 5.0 1 303.15
2 2D 1H-15N HSQC 2.15 mM [U-100% 13C; U-100% 15N] CCL11/Eotaxin, 95% H2O/5% D2O 100 95% H2O/5% D2O 5.0 1 303.15
3 3D CBCA(CO)NH 2.15 mM [U-100% 13C; U-100% 15N] CCL11/Eotaxin, 95% H2O/5% D2O 100 95% H2O/5% D2O 5.0 1 303.15
4 3D HNCACB 2.15 mM [U-100% 13C; U-100% 15N] CCL11/Eotaxin, 95% H2O/5% D2O 100 95% H2O/5% D2O 5.0 1 303.15
5 3D C(CO)NH 2.15 mM [U-100% 13C; U-100% 15N] CCL11/Eotaxin, 95% H2O/5% D2O 100 95% H2O/5% D2O 5.0 1 303.15
16 3D HBHA(CO)NH 2.15 mM [U-100% 13C; U-100% 15N] CCL11/Eotaxin, 95% H2O/5% D2O 100 95% H2O/5% D2O 5.0 1 303.15
15 3D HCCH-TOCSY 2.15 mM [U-100% 13C; U-100% 15N] CCL11/Eotaxin, 95% H2O/5% D2O 100 95% H2O/5% D2O 5.0 1 303.15
14 3D H(CCO)NH 2.15 mM [U-100% 13C; U-100% 15N] CCL11/Eotaxin, 95% H2O/5% D2O 100 95% H2O/5% D2O 5.0 1 303.15
13 3D 1H-13C NOESY aliphatic 2.15 mM [U-100% 13C; U-100% 15N] CCL11/Eotaxin, 95% H2O/5% D2O 100 95% H2O/5% D2O 5.0 1 303.15
12 3D 1H-13C NOESY aromatic 2.15 mM [U-100% 13C; U-100% 15N] CCL11/Eotaxin, 95% H2O/5% D2O 100 95% H2O/5% D2O 5.0 1 303.15
10 3D 1H-15N NOESY 2.15 mM [U-100% 13C; U-100% 15N] CCL11/Eotaxin, 95% H2O/5% D2O 100 95% H2O/5% D2O 5.0 1 303.15
18 2D CBHD 2.15 mM [U-100% 13C; U-100% 15N] CCL11/Eotaxin, 95% H2O/5% D2O 100 95% H2O/5% D2O 5.0 1 303.15
17 2D CBHDHE 2.15 mM [U-100% 13C; U-100% 15N] CCL11/Eotaxin, 95% H2O/5% D2O 100 95% H2O/5% D2O 5.0 1 303.15
19 2D 1H-13C CT-HSQC aromatic 2.15 mM [U-100% 13C; U-100% 15N] CCL11/Eotaxin, 95% H2O/5% D2O 100 95% H2O/5% D2O 5.0 1 303.15
20 2D 1H-13C HSQC aromatic 2.15 mM [U-100% 13C; U-100% 15N] CCL11/Eotaxin, 95% H2O/5% D2O 100 95% H2O/5% D2O 5.0 1 303.15
21 3D HCCH-TOCSY aromatic 2.15 mM [U-100% 13C; U-100% 15N] CCL11/Eotaxin, 95% H2O/5% D2O 100 95% H2O/5% D2O 5.0 1 303.15
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 300
Conformers Submitted Total Number 30
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 refinement 3.9 X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
2 processing ? NMRPipe Frank Delaglio, Stephan Grzesiek, and Ad Bax
3 collection 4 TopSpin Bruker Biospin
4 peak picking 3.2.5 CcpNmr Analysis Skinner SP, Fogh RH, Boucher W, Ragan TJ, Mureddu LG, and Vuister GW
5 structure calculation 3.9 X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
6 geometry optimization 3.9 X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
7 chemical shift assignment 3.2.5 CcpNmr Analysis Skinner SP, Fogh RH, Boucher W, Ragan TJ, Mureddu LG, and Vuister GW
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