2L2N

Backbone 1H, 13C, and 15N Chemical Shift Assignments for the first dsRBD of protein HYL1

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-100% 13C; U-100% 15N] HYL1 dsRBD, 100 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O		7.0	1 atm	298
2	3D HNCO	0.5 mM [U-100% 13C; U-100% 15N] HYL1 dsRBD, 100 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O		7.0	1 atm	298
3	3D HNCA	0.5 mM [U-100% 13C; U-100% 15N] HYL1 dsRBD, 100 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O		7.0	1 atm	298
4	3D HNCACB	0.5 mM [U-100% 13C; U-100% 15N] HYL1 dsRBD, 100 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O		7.0	1 atm	298
5	3D HN(CO)CA	0.5 mM [U-100% 13C; U-100% 15N] HYL1 dsRBD, 100 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O		7.0	1 atm	298
6	3D HN(COCA)CB	0.5 mM [U-100% 13C; U-100% 15N] HYL1 dsRBD, 100 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O		7.0	1 atm	298
7	3D HN(CA)CO	0.5 mM [U-100% 13C; U-100% 15N] HYL1 dsRBD, 100 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O		7.0	1 atm	298
8	3D HBHA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] HYL1 dsRBD, 100 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O		7.0	1 atm	298
9	3D HNCO JNH	0.5 mM [U-100% 13C; U-100% 15N] HYL1 dsRBD, 100 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O		7.0	1 atm	298
10	3D HNCOCA JCAHA	0.5 mM [U-100% 13C; U-100% 15N] HYL1 dsRBD, 100 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O		7.0	1 atm	298
11	3D HNCO JCACO	0.5 mM [U-100% 13C; U-100% 15N] HYL1 dsRBD, 100 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O		7.0	1 atm	298
12	3D HNCO JCH	0.5 mM [U-100% 13C; U-100% 15N] HYL1 dsRBD, 100 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.05 % sodium azide	90% H2O/10% D2O		7.0	1 atm	298
13	3D HNCO JNH	0.5 mM [U-100% 13C; U-100% 15N] HYL1 dsRBD, 100 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.05 % sodium azide, 5 % C12E5, 0.2 % Hexanol	90% H2O/10% D2O		7.0	1 atm	298
14	3D HNCOCA JCAHA	0.5 mM [U-100% 13C; U-100% 15N] HYL1 dsRBD, 100 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.05 % sodium azide, 5 % C12E5, 0.2 % Hexanol	90% H2O/10% D2O		7.0	1 atm	298
15	3D HNCO JCACO	0.5 mM [U-100% 13C; U-100% 15N] HYL1 dsRBD, 100 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.05 % sodium azide, 5 % C12E5, 0.2 % Hexanol	90% H2O/10% D2O		7.0	1 atm	298
16	3D HNCO JCH	0.5 mM [U-100% 13C; U-100% 15N] HYL1 dsRBD, 100 mM sodium phosphate, 50 mM sodium chloride, 10 mM DTT, 0.05 % sodium azide, 5 % C12E5, 0.2 % Hexanol	90% H2O/10% D2O		7.0	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	Direct Drive	600

NMR Refinement
Method	Details	Software
rosetta full atom relaxation		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	1000
Conformers Submitted Total Number	10
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	chemical shift assignment	NMRView		Johnson, One Moon Scientific
3	data analysis	NMRView		Johnson, One Moon Scientific
4	peak picking	NMRView		Johnson, One Moon Scientific

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.