BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	81.2 % (311 of 383)	94.9 % (188 of 198)	59.2 % (87 of 147)	94.7 % (36 of 38)
Backbone	76.4 % (168 of 220)	96.1 % (73 of 76)	56.5 % (61 of 108)	94.4 % (34 of 36)
Sidechain	86.3 % (170 of 197)	94.3 % (115 of 122)	72.6 % (53 of 73)	100.0 % (2 of 2)
Aromatic	33.3 % (4 of 12)	66.7 % (4 of 6)	0.0 % (0 of 6)
Methyl	100.0 % (32 of 32)	100.0 % (16 of 16)	100.0 % (16 of 16)

1. W37

APCECDVNGE TYTVSSSEEC ERLCRKLGVT NCRVHCG

Show sample condition

Sample #1

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.8, Details 1 mM [U-99% 15N] W37, 50 mM sodium chloride, 25 mM sodium acetate, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
1	W37	[U-99% 15N]	1 (±0.2) mM
2	sodium acetate	natural abundance	25 (±1.0) mM
3	sodium chloride	natural abundance	50 (±1.0) mM
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.8, Details 1 mM [U-99% 15N] W37, 50 mM sodium chloride, 25 mM sodium acetate, 100% D2O

#	Name	Isotope labeling	Concentration
6	W37	[U-99% 15N]	1 mM
7	sodium acetate	natural abundance	25 (±1.0) mM
8	sodium chloride	natural abundance	50 (±1.0) mM
9	D2O	natural abundance	100 %

Protein Blocks Logo

Calculated from 20 models in PDB: 5JI4, Strand ID: A Detail

Release date

2016-09-21

Citation

Accurate de novo design of hyperstable constrained peptides
Xu, X., Bhardwaj, G., Mulligan, V.K., Bahl, C.D., Gilmore, J.M., Harvey, P.J., Cheneval, O., Buchko, G.W., Pulavarti, S.V., Kaas, Q., Eletsky, A., Huang, P.S., Johnsen, W.A., Greisen, P.J., Rocklin, G.J., Song, Y., Linsky, T.W., Watkins, A., Rettie, S.A., Carter, L.P., Bonneau, R., Olson, J.M., Coutsias, E., Correnti, C.E., Szyperski, T., Craik, D.J., Baker, D.
Nature (2016), 538, 329-335, PubMed 27626386 , DOI 10.1038/nature19791 , Abstract

Related entities 1. W37, : 2 entities Detail

Experiments performed 6 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.8, Details 1 mM [U-99% 15N] W37, 50 mM sodium chloride, 25 mM sodium acetate, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
1	W37	[U-99% 15N]	1 (±0.2) mM
2	sodium acetate	natural abundance	25 (±1.0) mM
3	sodium chloride	natural abundance	50 (±1.0) mM
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

2 2D 1H-13C HSQC aliphatic

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.8, Details 1 mM [U-99% 15N] W37, 50 mM sodium chloride, 25 mM sodium acetate, 100% D2O

#	Name	Isotope labeling	Concentration
6	W37	[U-99% 15N]	1 mM
7	sodium acetate	natural abundance	25 (±1.0) mM
8	sodium chloride	natural abundance	50 (±1.0) mM
9	D2O	natural abundance	100 %

3 3D 1H-15N NOESY

Instrument

Varian INOVA - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
1	W37	[U-99% 15N]	1 (±0.2) mM
2	sodium acetate	natural abundance	25 (±1.0) mM
3	sodium chloride	natural abundance	50 (±1.0) mM
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

4 2D 1H-1H TOCSY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.8, Details 1 mM [U-99% 15N] W37, 50 mM sodium chloride, 25 mM sodium acetate, 100% D2O

#	Name	Isotope labeling	Concentration
6	W37	[U-99% 15N]	1 mM
7	sodium acetate	natural abundance	25 (±1.0) mM
8	sodium chloride	natural abundance	50 (±1.0) mM
9	D2O	natural abundance	100 %

5 2D 1H-1H NOESY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.8, Details 1 mM [U-99% 15N] W37, 50 mM sodium chloride, 25 mM sodium acetate, 100% D2O

#	Name	Isotope labeling	Concentration
6	W37	[U-99% 15N]	1 mM
7	sodium acetate	natural abundance	25 (±1.0) mM
8	sodium chloride	natural abundance	50 (±1.0) mM
9	D2O	natural abundance	100 %

6 Deuterium Exchange

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.8, Details 1 mM [U-99% 15N] W37, 50 mM sodium chloride, 25 mM sodium acetate, 100% D2O

#	Name	Isotope labeling	Concentration
6	W37	[U-99% 15N]	1 mM
7	sodium acetate	natural abundance	25 (±1.0) mM
8	sodium chloride	natural abundance	50 (±1.0) mM
9	D2O	natural abundance	100 %

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30069_5ji4.nef
Input source #2: Coordindates	5ji4.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:3:CYS:SG	A:36:CYS:SG	oxidized, CA 56.1, CB 41.6 ppm	oxidized, CA 55.5, CB 45.3 ppm	2.035
A:5:CYS:SG	A:20:CYS:SG	oxidized, CA 53.5, CB 39.2 ppm	oxidized, CA 56.0, CB 33.8 ppm	2.031
A:24:CYS:SG	A:32:CYS:SG	oxidized, CA 60.7, CB 42.5 ppm	oxidized, CA 57.6, CB 42.6 ppm	2.03

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-------
APCECDVNGETYTVSSSEECERLCRKLGVTNCRVHCG
|||||||||||||||||||||||||||||||||||||
APCECDVNGETYTVSSSEECERLCRKLGVTNCRVHCG

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	37	0	0	100.0

Content subtype: combined_30069_5ji4.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	3		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	311		100.0 (chain: A, length: 37)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	18 (1)	undefined	16.2 (chain: A, length: 37)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	420 (1)	noe	100.0 (chain: A, length: 37)
3	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	34 (1)	hbond	62.2 (chain: A, length: 37)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_5	OK	46 (46)	.	83.8 (chain: A, length: 37)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 37, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 188
  - ¹³C chemical shifts: 84
  - ¹⁵N chemical shifts: 39
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- 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	198	188	94.9
¹³C chemical shifts	147	84	57.1
¹⁵N chemical shifts	41	39	95.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	76	73	96.1
¹³C chemical shifts	74	34	45.9
¹⁵N chemical shifts	36	34	94.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	122	115	94.3
¹³C chemical shifts	73	50	68.5
¹⁵N chemical shifts	5	5	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	16	16	100.0
¹³C chemical shifts	16	16	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	6	4	66.7
¹³C chemical shifts	6	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: undefined
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 37, Sequence coverage: 16.2%
- Total number of restraints: 18
- Weight of restraints: 1.0 (18)
- Potential type of restraints: upper-bound-parabolic (18)
- Range of distance target values: 2.0, 3.1 (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: CNS/XPLOR_distance_constraints_3
  - Status: Warning
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 37, Sequence coverage: 100.0%
  - Total number of restraints: 420
  - Weight of restraints: 1.0 (420)
  - Potential type of restraints: square-well-parabolic (420)
  - Range of distance target values: 2.21, 3.65 (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: CNS/XPLOR_distance_constraints_4
    - Status: OK
    - Experiment type: hbond
    - Sequence coverage of experimental data
      - Entity_assembly_ID: A, Chain length: 37, Sequence coverage: 62.2%
    - Total number of restraints: 34
    - Weight of restraints: 1.0 (34)
    - Potential type of restraints: square-well-parabolic (34)
    - Range of distance target values: 1.9, 2.85 (Å)
    - Histogram of distance target values
    - Distance restraints per residue
      - Chain_ID: A
    - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_5
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 37, Sequence coverage: 83.8%
- Total number of restraints: 46
- Total number of restraints per polymer type: 46
- Weight of restraints: 1.0 (46)
- Potential type of restraints: square-well-parabolic (46)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords disulfide-rich, drug design, peptide design

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Found 1 Document (0.583 seconds)

BMRB: 30069

Sample #1

Sample #2

Related entities 1. W37, : 2 entities Detail

Experiments performed 6 experiments Detail

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NMR combined restraints 6 contents Detail