ISDA: 7ZBS

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	5 % v/v [U-2H] D2O, 30 % v/v [U-2H] TFE, 8.6 mg/uL HTH_8cm, trifluoroethanol/water	0	trifluoroethanol/water	2.7	1	278
2	2D 1H-13C HSQC	5 % v/v [U-2H] D2O, 30 % v/v [U-2H] TFE, 8.6 mg/uL HTH_8cm, trifluoroethanol/water	0	trifluoroethanol/water	2.7	1	278
3	2D 1H-1H NOESY	5 % v/v [U-2H] D2O, 30 % v/v [U-2H] TFE, 8.6 mg/uL HTH_8cm, trifluoroethanol/water	0	trifluoroethanol/water	2.7	1	278
4	2D 1H-1H TOCSY	5 % v/v [U-2H] D2O, 30 % v/v [U-2H] TFE, 8.6 mg/uL HTH_8cm, trifluoroethanol/water	0	trifluoroethanol/water	2.7	1	278
5	1H	5 % v/v [U-2H] D2O, 30 % v/v [U-2H] TFE, 8.6 mg/uL HTH_8cm, trifluoroethanol/water	0	trifluoroethanol/water	2.7	1	278
6	13C	5 % v/v [U-2H] D2O, 30 % v/v [U-2H] TFE, 8.6 mg/uL HTH_8cm, trifluoroethanol/water	0	trifluoroethanol/water	2.7	1	278
7	2D 1H-13C HMBC	5 % v/v [U-2H] D2O, 30 % v/v [U-2H] TFE, 8.6 mg/uL HTH_8cm, trifluoroethanol/water	0	trifluoroethanol/water	2.7	1	278

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III HD	600

NMR Refinement

Method	Details	Software
simulated annealing	?	1

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	refinement	2.44	X-PLOR NIH	Schwieters, Kuszewski, Tjandra and Clore
2	structure calculation	2.44	X-PLOR NIH	Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	2.4.	CcpNmr Analysis	CCPN
4	peak picking	2.4.	CcpNmr Analysis	CCPN
5	structure calculation	?	TALOS-N	Yang Shen, Ad Bax