BMRBj - BMREntryMaster

	Total	¹H
All	87.3 % (172 of 197)	87.3 % (172 of 197)
Backbone	94.2 % (65 of 69)	94.2 % (65 of 69)
Sidechain	83.6 % (107 of 128)	83.6 % (107 of 128)
Aromatic	86.7 % (13 of 15)	86.7 % (13 of 15)
Methyl	72.7 % (8 of 11)	72.7 % (8 of 11)

1. (R7G)-Crp4

GLLCYCGKGH CKRGERVRGT CGIRFLYCCP RR

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 4

#	Name	Isotope labeling	Concentration
1	(R7G)-Crp4	natural abundance	1 mg
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

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Calculated from 20 models in PDB: 2LEY, Strand ID: A Detail

Release date

2012-05-08

Citation

The α-defensin salt-bridge induces backbone stability to facilitate folding and confer proteolytic resistance
Andersson, H.S., Figueredo, S.M., Haugaard-Kedstrom, L.M., Bengtsson, E., Daly, N.L., Qu, X., Craik, D.J., Ouellette, A.J., Rosengren, K.
Amino Acids (2012), 43, 1471-1483, PubMed 22286872 , DOI 10.1007/s00726-012-1220-3 , Abstract

Related entities 1. (R7G)-Crp4, : 1 : 7 : 36 entities Detail

Experiments performed 3 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17733_2ley.nef
Input source #2: Coordindates	2ley.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:4:CYS:SG	A:29:CYS:SG	unknown	unknown	2.031
A:6:CYS:SG	A:21:CYS:SG	unknown	unknown	2.032
A:11:CYS:SG	A:28:CYS:SG	unknown	unknown	2.028

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--
GLLCYCGKGHCKRGERVRGTCGIRFLYCCPRR
||||||||||||||||||||||||||||||||
GLLCYCGKGHCKRGERVRGTCGIRFLYCCPRR

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	32	0	0	100.0

Content subtype: combined_17733_2ley.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_chem_shift_list_1	OK	172		96.9 (chain: A, length: 32)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	187 (1)	noe	96.9 (chain: A, length: 32)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	28 (1)	hbond	50.0 (chain: A, length: 32)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	31 (31)	.	93.8 (chain: A, length: 32)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 96.9%
- Total number of assignments
  - ¹H chemical shifts: 172
- Completeness of assignments
  - Entity_assemble_ID: A
- 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	197	172	87.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	69	65	94.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	128	107	83.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	11	8	72.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	15	13	86.7

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 96.9%
- Total number of restraints: 187
- Weight of restraints: 1.0 (187)
- Potential type of restraints: square-well-parabolic (187)
- Range of distance target values: 2.1, 5.16 (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: 32, Sequence coverage: 50.0%
  - Total number of restraints: 28
  - Weight of restraints: 1.0 (28)
  - Potential type of restraints: square-well-parabolic (28)
  - Range of distance target values: 1.9, 2.4 (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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 93.8%
- Total number of restraints: 31
- Total number of restraints per polymer type: 31
- Weight of restraints: 1.0 (31)
- Potential type of restraints: square-well-parabolic (31)
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords cryptdin-4, peptide

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BMRB: 17733

Sample

Related entities 1. (R7G)-Crp4, : 1 : 7 : 36 entities Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 5 contents Detail