ISDA: 6J9P

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
2	2D 1H-1H TOCSY	1.5 mg/mL RR12, 90% H2O/10% D2O	.	90% H2O/10% D2O	5	.	310
3	2D 1H-1H NOESY	1.5 mg/mL RR12, 90% H2O/10% D2O	.	90% H2O/10% D2O	5	.	310
4	2D 1H-1H NOESY	1.5 mg/mL RR12, 90% H2O/10% D2O	.	90% H2O/10% D2O	5	.	310
5	2D 1H-1H COSY	1.5 mg/mL RR12, 90% H2O/10% D2O	.	90% H2O/10% D2O	5	.	310
6	2D 1H-15N HSQC	1.5 mg/mL RR12, 90% H2O/10% D2O	.	90% H2O/10% D2O	5	.	310

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength

NMR Refinement

Method	Details	Software
simulated annealing	?	2

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	structure calculation	?	CNS	Brunger, Adams, Clore, Gros, Nilges and Read
2	refinement	?	CNS	Brunger, Adams, Clore, Gros, Nilges and Read
3	chemical shift assignment	?	Sparky	Goddard
4	peak picking	?	Sparky	Goddard