BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	90.3 % (1162 of 1287)	87.9 % (586 of 667)	92.5 % (468 of 506)	94.7 % (108 of 114)
Backbone	94.4 % (646 of 684)	95.3 % (224 of 235)	93.8 % (316 of 337)	94.6 % (106 of 112)
Sidechain	87.0 % (618 of 710)	83.8 % (362 of 432)	92.0 % (254 of 276)	100.0 % (2 of 2)
Aromatic	61.1 % (22 of 36)	61.1 % (11 of 18)	58.8 % (10 of 17)	100.0 % (1 of 1)
Methyl	94.9 % (148 of 156)	94.9 % (74 of 78)	94.9 % (74 of 78)

1. entity 1

MRVIVVIVGP SGAGKTTLDE LARKAKEEVP DAEIRTVTTK EDAKRVAEEA ERRNADIVVI VGPSGSGKST LAKIVKKIIA RAGAKTIEVT TEEELRKAVA KARGSWSLEH HHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 2.0 mM [U-13C; U-15N] protein, 10 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	2.0 mM
2	sodium phosphate	natural abundance	10 mM
3	sodium chloride	natural abundance	50 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1 mM [U-100% 15N] protein, 10 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	protein	[U-100% 15N]	1 mM
5	sodium phosphate	natural abundance	10 mM
6	sodium chloride	natural abundance	50 mM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 2 mM [U-13C; U-15N] protein, 10 mM sodium phosphate, 50 mM sodium chloride, 100% D2O

#	Name	Isotope labeling	Concentration
7	protein	[U-13C; U-15N]	2 mM
8	sodium phosphate	natural abundance	10 mM
9	sodium chloride	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: -0.27 ppm, Outliers: 2 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: -0.27 ppm, Outliers: 2 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: -0.06 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: -0.14 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 6C2U, Strand ID: A Detail

Release date

2018-02-11

Citation

Simple yet functional phosphate-loop proteins
Romero Romero, M.L., Yang, F., Lin, Y.R., Toth-Petroczy, A., Berezovsky, I.N., Goncearenco, A., Yang, W., Wellner, A., Kumar-Deshmukh, F., Sharon, M., Baker, D., Varani, G., Tawfik, D.S.
Proc. Natl. Acad. Sci. U. S. A. (2018), 115, E11943-E11950, PubMed 30504143 , DOI 10.1073/pnas.1812400115 , Abstract

Related entities 1. phosphate-loop protein, : 1 : 1 : 11 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1 mM [U-100% 15N] protein, 10 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	protein	[U-100% 15N]	1 mM
5	sodium phosphate	natural abundance	10 mM
6	sodium chloride	natural abundance	50 mM

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 2 mM [U-13C; U-15N] protein, 10 mM sodium phosphate, 50 mM sodium chloride, 100% D2O

#	Name	Isotope labeling	Concentration
7	protein	[U-13C; U-15N]	2 mM
8	sodium phosphate	natural abundance	10 mM
9	sodium chloride	natural abundance	50 mM

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 2.0 mM [U-13C; U-15N] protein, 10 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	2.0 mM
2	sodium phosphate	natural abundance	10 mM
3	sodium chloride	natural abundance	50 mM

4 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	2.0 mM
2	sodium phosphate	natural abundance	10 mM
3	sodium chloride	natural abundance	50 mM

5 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	2.0 mM
2	sodium phosphate	natural abundance	10 mM
3	sodium chloride	natural abundance	50 mM

6 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	2.0 mM
2	sodium phosphate	natural abundance	10 mM
3	sodium chloride	natural abundance	50 mM

7 3D HBHA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	2.0 mM
2	sodium phosphate	natural abundance	10 mM
3	sodium chloride	natural abundance	50 mM

8 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 2 mM [U-13C; U-15N] protein, 10 mM sodium phosphate, 50 mM sodium chloride, 100% D2O

#	Name	Isotope labeling	Concentration
7	protein	[U-13C; U-15N]	2 mM
8	sodium phosphate	natural abundance	10 mM
9	sodium chloride	natural abundance	50 mM

9 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
4	protein	[U-100% 15N]	1 mM
5	sodium phosphate	natural abundance	10 mM
6	sodium chloride	natural abundance	50 mM

10 3D 1H-13C NOESY

Instrument

Bruker Avance - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	2.0 mM
2	sodium phosphate	natural abundance	10 mM
3	sodium chloride	natural abundance	50 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30394_6c2u.nef
Input source #2: Coordindates	6c2u.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--------70--------80--------90-------100
MRVIVVIVGPSGAGKTTLDELARKAKEEVPDAEIRTVTTKEDAKRVAEEAERRNADIVVIVGPSGSGKSTLAKIVKKIIARAGAKTIEVTTEEELRKAVA
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MRVIVVIVGPSGAGKTTLDELARKAKEEVPDAEIRTVTTKEDAKRVAEEAERRNADIVVIVGPSGSGKSTLAKIVKKIIARAGAKTIEVTTEEELRKAVA

-------110-----
KARGSWSLEHHHHHH
|||||||||||||||
KARGSWSLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	115	0	0	100.0

Content subtype: combined_30394_6c2u.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1125		96.5 (chain: A, length: 115)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	3104 (1)	noe	95.7 (chain: A, length: 115)
2	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	32 (1)	hbond	16.5 (chain: A, length: 115)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_4	OK	144 (144)	.	76.5 (chain: A, length: 115)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 115, Sequence coverage: 96.5%
- Total number of assignments
  - ¹H chemical shifts: 551
  - ¹³C chemical shifts: 461
  - ¹⁵N chemical shifts: 113
- 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	667	551	82.6
¹³C chemical shifts	506	461	91.1
¹⁵N chemical shifts	123	113	91.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	235	219	93.2
¹³C chemical shifts	230	210	91.3
¹⁵N chemical shifts	112	104	92.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	432	332	76.9
¹³C chemical shifts	276	251	90.9
¹⁵N chemical shifts	11	9	81.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	79	75	94.9
¹³C chemical shifts	79	75	94.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	18	11	61.1
¹³C chemical shifts	17	10	58.8
¹⁵N chemical shifts	1	1	100.0

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 115, Sequence coverage: 95.7%
- Total number of restraints: 3104
- Weight of restraints: 1.0 (3104)
- Potential type of restraints: upper-bound-parabolic (3104)
- Range of distance target values: 2.2, 6.0 (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
- Saveframe: DYANA/DIANA_distance_constraints_3
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 115, Sequence coverage: 16.5%
  - Total number of restraints: 32
  - Weight of restraints: 1.0 (32)
  - Potential type of restraints: upper-bound-parabolic (32)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 115, Sequence coverage: 76.5%
- Total number of restraints: 144
- Total number of restraints per polymer type: 144
- Weight of restraints: 1.0 (144)
- Potential type of restraints: square-well-parabolic (144)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords DE NOVO PROTEIN, grafting, ideal fold, phosphate loop, protein design

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Found 1 Document (0.767 seconds)

BMRB: 30394

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. phosphate-loop protein, : 1 : 1 : 11 entities Detail

Experiments performed 10 experiments Detail

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NMR combined restraints 5 contents Detail