BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	70.9 % (528 of 745)	71.7 % (276 of 385)	70.5 % (208 of 295)	67.7 % (44 of 65)
Backbone	71.3 % (271 of 380)	71.0 % (93 of 131)	71.7 % (134 of 187)	71.0 % (44 of 62)
Sidechain	71.2 % (302 of 424)	72.0 % (183 of 254)	71.3 % (119 of 167)	0.0 % (0 of 3)
Aromatic	27.3 % (18 of 66)	27.3 % (9 of 33)	27.3 % (9 of 33)
Methyl	88.2 % (60 of 68)	88.2 % (30 of 34)	88.2 % (30 of 34)

1. entity 1

MGSSHHHHHH SSGLVPRGSH MTTVKLGDIK VTFDNPEKAK KYAQKLAKIY QLTVHVHGDT IHVK

Show sample condition

Sample

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

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

LACS Plot; CA

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

Referencing offset: -0.41 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.41 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: -0.04 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: 0.32 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5UP1, Strand ID: A Detail

Release date

2017-04-20

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

Entries sharing articles BMRB: 3 entries Detail

  BMRB: 30249 released on 2017-06-18
    Title Solution NMR structure of the de novo mini protein HEEH_rd4_0097
  BMRB: 30240 released on 2017-04-23
    Title Solution structure of the de novo mini protein HHH_rd1_0142
  BMRB: 30242 released on 2017-04-20
    Title Solution structure of the de novo mini protein EHEE_rd1_0284

Related entities 1. EEHEE rd3 1049, : 1 : 52 entities Detail

Experiments performed 8 experiments Detail

1 3D 1H-15N NOESY

Instrument

Bruker Avance II - 800 MHz

Sample

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

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

2 3D 1H-13C NOESY

Instrument

Bruker Avance II - 800 MHz

Sample

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

3 3D HNCO

Instrument

Bruker Avance III - 600 MHz

Sample

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

4 3D HNCA

Instrument

Bruker Avance III - 600 MHz

Sample

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

5 3D HBHA(CO)NH

Instrument

Bruker Avance III - 600 MHz

Sample

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

6 2D 1H-15N HSQC

Instrument

Bruker Avance II - 800 MHz

Sample

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

7 3D CBCA(CO)NH

Instrument

Bruker Avance III - 600 MHz

Sample

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

8 2D 1H-13C HSQC

Instrument

Bruker Avance II - 800 MHz

Sample

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

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_30241_5up1.nef
Input source #2: Coordindates	5up1.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----
MGSSHHHHHHSSGLVPRGSHMTTVKLGDIKVTFDNPEKAKKYAQKLAKIYQLTVHVHGDTIHVK
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGSSHHHHHHSSGLVPRGSHMTTVKLGDIKVTFDNPEKAKKYAQKLAKIYQLTVHVHGDTIHVK

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_30241_5up1.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	512		75.0 (chain: A, length: 64)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	630 (1)	noe	64.1 (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: 75.0%
- Total number of assignments
  - ¹H chemical shifts: 268
  - ¹³C chemical shifts: 202
  - ¹⁵N chemical shifts: 42
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	385	268	69.6
¹³C chemical shifts	295	202	68.5
¹⁵N chemical shifts	66	42	63.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	131	89	67.9
¹³C chemical shifts	128	85	66.4
¹⁵N chemical shifts	62	42	67.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	254	179	70.5
¹³C chemical shifts	167	117	70.1
¹⁵N chemical shifts	4	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	36	30	83.3
¹³C chemical shifts	36	30	83.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	33	9	27.3
¹³C chemical shifts	33	9	27.3

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 64, Sequence coverage: 64.1%
- Total number of restraints: 630
- Weight of restraints: 1.0 (630)
- Potential type of restraints: square-well-parabolic (630)
- Range of distance target values: 2.65, 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 design, mini protein

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Found 1 Document (0.592 seconds)

BMRB: 30241

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Entries sharing articles BMRB: 3 entries Detail

Related entities 1. EEHEE rd3 1049, : 1 : 52 entities Detail

Experiments performed 8 experiments Detail

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NMR combined restraints 3 contents Detail