SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 3D 1H-13C NOESY aliphatic 1 mM [U-98% 13C; U-98% 15N] BBA36, 100 mM sodium chloride, 20 mM TRIS, 1 mM EDTA, 93% H2O/7% D2O 121 93% H2O/7% D2O 7 1 298
2 3D 1H-15N NOESY 1 mM [U-98% 13C; U-98% 15N] BBA36, 100 mM sodium chloride, 20 mM TRIS, 1 mM EDTA, 93% H2O/7% D2O 121 93% H2O/7% D2O 7 1 298
3 3D C(CO)NH 1 mM [U-98% 13C; U-98% 15N] BBA36, 100 mM sodium chloride, 20 mM TRIS, 1 mM EDTA, 93% H2O/7% D2O 121 93% H2O/7% D2O 7 1 298
4 3D HNCACB 1 mM [U-98% 13C; U-98% 15N] BBA36, 100 mM sodium chloride, 20 mM TRIS, 1 mM EDTA, 93% H2O/7% D2O 121 93% H2O/7% D2O 7 1 298
5 3D CBCA(CO)NH 1 mM [U-98% 13C; U-98% 15N] BBA36, 100 mM sodium chloride, 20 mM TRIS, 1 mM EDTA, 93% H2O/7% D2O 121 93% H2O/7% D2O 7 1 298
6 3D HNCA 1 mM [U-98% 13C; U-98% 15N] BBA36, 100 mM sodium chloride, 20 mM TRIS, 1 mM EDTA, 93% H2O/7% D2O 121 93% H2O/7% D2O 7 1 298
12 3D HN(CO)CA 1 mM [U-98% 13C; U-98% 15N] BBA36, 100 mM sodium chloride, 20 mM TRIS, 1 mM EDTA, 93% H2O/7% D2O 121 93% H2O/7% D2O 7 1 298
11 3D HNCO 1 mM [U-98% 13C; U-98% 15N] BBA36, 100 mM sodium chloride, 20 mM TRIS, 1 mM EDTA, 93% H2O/7% D2O 121 93% H2O/7% D2O 7 1 298
10 3D HCACO 1 mM [U-98% 13C; U-98% 15N] BBA36, 100 mM sodium chloride, 20 mM TRIS, 1 mM EDTA, 93% H2O/7% D2O 121 93% H2O/7% D2O 7 1 298
9 3D 1H-15N TOCSY 1 mM [U-98% 13C; U-98% 15N] BBA36, 100 mM sodium chloride, 20 mM TRIS, 1 mM EDTA, 93% H2O/7% D2O 121 93% H2O/7% D2O 7 1 298
8 3D HBHA(CO)NH 1 mM [U-98% 13C; U-98% 15N] BBA36, 100 mM sodium chloride, 20 mM TRIS, 1 mM EDTA, 93% H2O/7% D2O 121 93% H2O/7% D2O 7 1 298
7 3D HCCH-TOCSY 1 mM [U-98% 13C; U-98% 15N] BBA36, 100 mM sodium chloride, 20 mM TRIS, 1 mM EDTA, 93% H2O/7% D2O 121 93% H2O/7% D2O 7 1 298
14 2D 1H-13C HSQC aliphatic 1 mM [U-98% 13C; U-98% 15N] BBA36, 100 mM sodium chloride, 20 mM TRIS, 1 mM EDTA, 93% H2O/7% D2O 121 93% H2O/7% D2O 7 1 298
13 2D 1H-13C HSQC aromatic 1 mM [U-98% 13C; U-98% 15N] BBA36, 100 mM sodium chloride, 20 mM TRIS, 1 mM EDTA, 93% H2O/7% D2O 121 93% H2O/7% D2O 7 1 298
15 2D 1H-15N HSQC 1 mM [U-98% 13C; U-98% 15N] BBA36, 100 mM sodium chloride, 20 mM TRIS, 1 mM EDTA, 93% H2O/7% D2O 121 93% H2O/7% D2O 7 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker Bruker Ascend 700
NMR Refinement
Method Details Software
torsion angle dynamics STRUCTURE CALCULATIONS WERE PERFORMED ITERATIVELY USING CYANA (AUTOMATED NOESY ASSIGNMENTS). A TOTAL OF 20 STRUCTURES OUT OF 100 WITH LOWEST TARGET FUNCTION FROM THE FINAL CYANA CALCULATION WERE TAKEN AND REFINED BY RESTRAINED MOLECULAR DYNAMICS/ENERGY MINIMIZATION IN EXPLICIT WATER (CNS) AFTER ADDING 10% TO THE UPPER BOUNDARY LIMIT OF THE DISTANCE RESTRAINTS AND THE VDW FOR THE LOWER LIMIT. HYDROGEN BOND RESTRAINTS WERE INTRODUCED ON THE BASIS OF SLOWLY EXCHANGING AMIDE RESONANCES OBSERVED IN THE DEUTERIUM EXCHANGE EXPERIMENT AND PROXIMITY IN EARLY STRUCTURE CALCULATIONS. STERO-ASSIGNMENTS WERE MADE FOR the methyl groups of 17/22 LEU/VAL residues on the BASIS OF 1H-13C HSQC SPECTRUM FOR THE 10%-CARBON-13 LABELLED SAMPLE. 3
NMR Ensemble Information
Conformer Selection Criteria target function
Conformers Calculated Total Number 100
Conformers Submitted Total Number 20
Representative Model 1 (target function)
Computation: NMR Software
# Classification Version Software Name Author
1 data analysis ? Poky Manthey, Tonelli, Clos II, Rahimi, Markley and Lee
2 refinement ? CNS Brunger, Adams, Clore, Gros, Nilges and Read
3 structure calculation 2.1 CYANA Guntert, Mumenthaler and Wuthrich
4 chemical shift assignment ? Poky Manthey, Tonelli, Clos II, Rahimi, Markley and Lee
5 processing ? TopSpin Bruker Biospin
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