BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	89.9 % (840 of 934)	91.2 % (434 of 476)	86.8 % (321 of 370)	96.6 % (85 of 88)
Backbone	92.9 % (448 of 482)	92.7 % (152 of 164)	92.1 % (220 of 239)	96.2 % (76 of 79)
Sidechain	87.5 % (463 of 529)	90.4 % (282 of 312)	82.7 % (172 of 208)	100.0 % (9 of 9)
Aromatic	67.3 % (74 of 110)	80.0 % (44 of 55)	52.8 % (28 of 53)	100.0 % (2 of 2)
Methyl	95.7 % (88 of 92)	97.8 % (45 of 46)	93.5 % (43 of 46)

1. entity 1

SHMQTPETAF INNVTSNGGY HSWHLVSGDL IVKDVCYKKL LHWSGQTICY ADNKFYVVKN DVALPFSDLE ACRAYLTSRA A

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.00, Details 150 mM sodium chloride, 3 mM [U-99% 2H] DTT, 20 mM sodium phosphate, 2 mM [U-99% 13C; U-99% 15N] HKU4 SUD-C, 0.02 % w/v sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	sodium chloride	natural abundance	150 mM
2	DTT	[U-99% 2H]	3 mM
3	sodium phosphate	natural abundance	20 mM
4	HKU4 SUD-C	[U-99% 13C; U-99% 15N]	2 mM
5	sodium azide	natural abundance	0.02 % w/v

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.00, Details 150 mM sodium chloride, 3 mM [U-99% 2H] dtt, 20 mM sodium phosphate, 2 mM [U-99% 15N] HKU4 SUD-C, 0.02 % w/v sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
6	sodium chloride	natural abundance	150 mM
7	sodium phosphate	natural abundance	20 mM
8	HKU4 SUD-C	[U-99% 15N]	2 mM
9	sodium azide	natural abundance	0.02 % w/v
10	dtt	[U-99% 2H]	3 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	0.0 ppm	na	indirect	0.2514495
¹H	water	protons	0.0 ppm	na	indirect	1.0

Referencing offset: 0.28 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	0.0 ppm	na	indirect	0.2514495
¹H	water	protons	0.0 ppm	na	indirect	1.0

Referencing offset: 0.28 ppm, Outliers: 3 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	0.0 ppm	na	indirect	0.2514495
¹H	water	protons	0.0 ppm	na	indirect	1.0

Referencing offset: 0.05 ppm, Outliers: 3 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	0.0 ppm	na	indirect	0.2514495
¹H	water	protons	0.0 ppm	na	indirect	1.0

Referencing offset: 0.53 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 6MWM, Strand ID: A Detail

Release date

2018-11-11

Citation

Structure of the SARS-Unique Domain C From the Bat Coronavirus HKU4
Staup, A.J., De Silva, I.U., Catt, J.T., Tan, X., Hammond, R.G., Johnson, M.A.
Nat. Prod. Commun. (2019), 14, 1934578X19849202-1934578X19849202, PubMed 32395093 , DOI 10.1177/1934578X19849202 , Abstract

Related entities 1. Non-structural protein 3, : 1 : 14 entities Detail

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceII - 700 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.00, Details 150 mM sodium chloride, 3 mM [U-99% 2H] dtt, 20 mM sodium phosphate, 2 mM [U-99% 15N] HKU4 SUD-C, 0.02 % w/v sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
6	sodium chloride	natural abundance	150 mM
7	sodium phosphate	natural abundance	20 mM
8	HKU4 SUD-C	[U-99% 15N]	2 mM
9	sodium azide	natural abundance	0.02 % w/v
10	dtt	[U-99% 2H]	3 mM

2 3D CBCA(CO)NH

Instrument

Bruker AvanceIII - 600 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.00, Details 150 mM sodium chloride, 3 mM [U-99% 2H] DTT, 20 mM sodium phosphate, 2 mM [U-99% 13C; U-99% 15N] HKU4 SUD-C, 0.02 % w/v sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	sodium chloride	natural abundance	150 mM
2	DTT	[U-99% 2H]	3 mM
3	sodium phosphate	natural abundance	20 mM
4	HKU4 SUD-C	[U-99% 13C; U-99% 15N]	2 mM
5	sodium azide	natural abundance	0.02 % w/v

3 3D HNCA

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	sodium chloride	natural abundance	150 mM
2	DTT	[U-99% 2H]	3 mM
3	sodium phosphate	natural abundance	20 mM
4	HKU4 SUD-C	[U-99% 13C; U-99% 15N]	2 mM
5	sodium azide	natural abundance	0.02 % w/v

4 3D HNCACB

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	sodium chloride	natural abundance	150 mM
2	DTT	[U-99% 2H]	3 mM
3	sodium phosphate	natural abundance	20 mM
4	HKU4 SUD-C	[U-99% 13C; U-99% 15N]	2 mM
5	sodium azide	natural abundance	0.02 % w/v

5 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
6	sodium chloride	natural abundance	150 mM
7	sodium phosphate	natural abundance	20 mM
8	HKU4 SUD-C	[U-99% 15N]	2 mM
9	sodium azide	natural abundance	0.02 % w/v
10	dtt	[U-99% 2H]	3 mM

6 3D HN(CO)CA

Instrument

Bruker AvanceII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	sodium chloride	natural abundance	150 mM
2	DTT	[U-99% 2H]	3 mM
3	sodium phosphate	natural abundance	20 mM
4	HKU4 SUD-C	[U-99% 13C; U-99% 15N]	2 mM
5	sodium azide	natural abundance	0.02 % w/v

7 3D HBHA(CO)NH

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	sodium chloride	natural abundance	150 mM
2	DTT	[U-99% 2H]	3 mM
3	sodium phosphate	natural abundance	20 mM
4	HKU4 SUD-C	[U-99% 13C; U-99% 15N]	2 mM
5	sodium azide	natural abundance	0.02 % w/v

8 3D 1H-15N TOCSY

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
6	sodium chloride	natural abundance	150 mM
7	sodium phosphate	natural abundance	20 mM
8	HKU4 SUD-C	[U-99% 15N]	2 mM
9	sodium azide	natural abundance	0.02 % w/v
10	dtt	[U-99% 2H]	3 mM

9 3D 1H-13C NOESY aliphatic

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	sodium chloride	natural abundance	150 mM
2	DTT	[U-99% 2H]	3 mM
3	sodium phosphate	natural abundance	20 mM
4	HKU4 SUD-C	[U-99% 13C; U-99% 15N]	2 mM
5	sodium azide	natural abundance	0.02 % w/v

10 3D 1H-13C NOESY aromatic

Instrument

Bruker AvanceII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	sodium chloride	natural abundance	150 mM
2	DTT	[U-99% 2H]	3 mM
3	sodium phosphate	natural abundance	20 mM
4	HKU4 SUD-C	[U-99% 13C; U-99% 15N]	2 mM
5	sodium azide	natural abundance	0.02 % w/v

11 3D HCCH-TOCSY

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	sodium chloride	natural abundance	150 mM
2	DTT	[U-99% 2H]	3 mM
3	sodium phosphate	natural abundance	20 mM
4	HKU4 SUD-C	[U-99% 13C; U-99% 15N]	2 mM
5	sodium azide	natural abundance	0.02 % w/v

12 3D HNCO

Instrument

Bruker AvanceII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	sodium chloride	natural abundance	150 mM
2	DTT	[U-99% 2H]	3 mM
3	sodium phosphate	natural abundance	20 mM
4	HKU4 SUD-C	[U-99% 13C; U-99% 15N]	2 mM
5	sodium azide	natural abundance	0.02 % w/v

13 2D 1H-13C HSQC

Instrument

Bruker AvanceII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	sodium chloride	natural abundance	150 mM
2	DTT	[U-99% 2H]	3 mM
3	sodium phosphate	natural abundance	20 mM
4	HKU4 SUD-C	[U-99% 13C; U-99% 15N]	2 mM
5	sodium azide	natural abundance	0.02 % w/v

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30531_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr30531_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	944		96.3 (chain: 1, length: 81)
1	Chemical shift references	chem_shift_reference_1	OK	2		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 81, Sequence coverage: 96.3%
- Total number of assignments
  - ¹H chemical shifts: 535
  - ¹³C chemical shifts: 324
  - ¹⁵N chemical shifts: 85
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
24	HIS	HD1	9.767
42	HIS	HD1	8.048

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	476	443	93.1
¹³C chemical shifts	370	324	87.6
¹⁵N chemical shifts	90	85	94.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	164	156	95.1
¹³C chemical shifts	162	150	92.6
¹⁵N chemical shifts	79	76	96.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	312	287	92.0
¹³C chemical shifts	208	174	83.7
¹⁵N chemical shifts	11	9	81.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	47	45	95.7
¹³C chemical shifts	47	43	91.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	55	44	80.0
¹³C chemical shifts	53	28	52.8
¹⁵N chemical shifts	2	2	100.0

Keywords Coronavirus, VIRAL PROTEIN

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Found 1 Document (0.855 seconds)

BMRB: 30531

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Non-structural protein 3, : 1 : 14 entities Detail

Experiments performed 13 experiments Detail

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Chemical shift validation 3 contents Detail