BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	62.6 % (473 of 755)	62.3 % (248 of 398)	61.0 % (177 of 290)	71.6 % (48 of 67)
Backbone	68.3 % (258 of 378)	69.0 % (89 of 129)	67.6 % (127 of 188)	68.9 % (42 of 61)
Sidechain	59.0 % (258 of 437)	59.1 % (159 of 269)	57.4 % (93 of 162)	100.0 % (6 of 6)
Aromatic	33.3 % (16 of 48)	41.7 % (10 of 24)	21.7 % (5 of 23)	100.0 % (1 of 1)
Methyl	85.7 % (48 of 56)	85.7 % (24 of 28)	85.7 % (24 of 28)

1. entity 1

MGSSHHHHHH SSGLVPRGSH MDVEEQIRRL EEVLKKNQPV TWNGTTYTDP NEIKKVIEEL RKSM

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 150 mM sodium chloride, 400 uM [U-13C; U-15N] protein, 50 mM sodium phosphate, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	50 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: 0.09 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: 0.09 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: 0.21 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: 0.47 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5UYO, Strand ID: A Detail

Release date

2017-06-18

Citation

Global analysis of protein folding using massively parallel design, synthesis, and testing
Rocklin, G.J., Chidyausiku, T.M., Goreshnik, I., Ford, A., Houliston, S., Lemak, A., Carter, L., Ravichandran, R., Mulligan, V.K., Chevalier, A., Arrowsmith, C.H., Baker, D.
Science (2017), 357, 168-175, PubMed 28706065 , DOI 10.1126/science.aan0693 , Abstract

Related entities 1. HEEH rd4 0097, : 1 : 49 entities Detail

Experiments performed 6 experiments Detail

1 3D 1H-15N NOESY

Instrument

Bruker AvanceII - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 150 mM sodium chloride, 400 uM [U-13C; U-15N] protein, 50 mM sodium phosphate, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	50 mM

2 3D 1H-13C NOESY aliphatic

Instrument

Bruker AvanceII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	50 mM

3 3D CBCA(CO)NH

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	50 mM

4 3D HBHA(CO)NH

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	50 mM

5 3D HNCO

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	50 mM

6 3D HNCA

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	400 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	50 mM

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_30249_5uyo.nef
Input source #2: Coordindates	5uyo.cif
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

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60----
MGSSHHHHHHSSGLVPRGSHMDVEEQIRRLEEVLKKNQPVTWNGTTYTDPNEIKKVIEELRKSM
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGSSHHHHHHSSGLVPRGSHMDVEEQIRRLEEVLKKNQPVTWNGTTYTDPNEIKKVIEELRKSM

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	64	0	0	100.0

Content subtype: combined_30249_5uyo.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	458		67.2 (chain: A, length: 64)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	880 (1)	noe	65.6 (chain: A, length: 64)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 64, Sequence coverage: 67.2%
- Total number of assignments
  - ¹H chemical shifts: 239
  - ¹³C chemical shifts: 173
  - ¹⁵N chemical shifts: 46
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- 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: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	398	239	60.1
¹³C chemical shifts	290	173	59.7
¹⁵N chemical shifts	71	46	64.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	129	84	65.1
¹³C chemical shifts	128	81	63.3
¹⁵N chemical shifts	61	40	65.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	269	155	57.6
¹³C chemical shifts	162	92	56.8
¹⁵N chemical shifts	10	6	60.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	31	24	77.4
¹³C chemical shifts	31	24	77.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	8	33.3
¹³C chemical shifts	23	5	21.7
¹⁵N chemical shifts	1	1	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 64, Sequence coverage: 65.6%
- Total number of restraints: 880
- Weight of restraints: 1.0 (880)
- Potential type of restraints: square-well-parabolic (880)
- Range of distance target values: 2.25, 3.9 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Keywords DE NOVO PROTEIN, de novo design, helix-strand-strand-helix, mini protein

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Found 1 Document (0.518 seconds)

BMRB: 30249

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. HEEH rd4 0097, : 1 : 49 entities Detail

Experiments performed 6 experiments Detail

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Sample

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Sample

NMR combined restraints 3 contents Detail