BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	88.6 % (186 of 210)	100.0 % (114 of 114)	69.2 % (54 of 78)	100.0 % (18 of 18)
Backbone	80.4 % (82 of 102)	100.0 % (35 of 35)	60.0 % (30 of 50)	100.0 % (17 of 17)
Sidechain	96.8 % (120 of 124)	100.0 % (79 of 79)	90.9 % (40 of 44)	100.0 % (1 of 1)
Aromatic	75.0 % (12 of 16)	100.0 % (8 of 8)	50.0 % (4 of 8)
Methyl	100.0 % (10 of 10)	100.0 % (5 of 5)	100.0 % (5 of 5)

1. entity 1

XCRRLCYKQR CVTYCRGRX

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Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 3.5, Details 1.4 mM Gomesin, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Gomesin	natural abundance		1.4 mM
2	D2O	natural abundance		5 %

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Calculated from 20 models in PDB: 6MY3, Strand ID: A Detail

Release date

2018-11-08

Citation

The unusual conformation of cross-strand disulfide bonds is critical to the stability of β-hairpin peptides
Deplazes, E., Chin, Y.K., King, G.F., Mancera, R.L.
Proteins (2020), 88, 485-502, PubMed 31589791 , DOI 10.1002/prot.25828 , Abstract

Related entities 1. PCA-CYS-ARG-ARG-LEU-CYS-TYR-LYS-GLN-ARG-CYS-VAL-THR-TYR-CYS-ARG-GLY-ARG-NH2, : 1 : 4 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30536_3.str
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)
1:2:CYS:SG	1:15:CYS:SG	oxidized, CA 56.373, CB 46.645 ppm	oxidized, CA 55.206, CB 46.195 ppm	n/a
1:6:CYS:SG	1:11:CYS:SG	oxidized, CA 55.725, CB 47.922 ppm	oxidized, CA 55.892, CB 47.786 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	1	PCA	PYROGLUTAMIC ACID	Assigned chemical shifts
1	19	NH2	AMINO GROUP	Assigned chemical shifts

Content subtype: bmr30536_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	216		100.0 (chain: 1, length: 19)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 19, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 135
  - ¹⁵N chemical shifts: 24
  - ¹³C chemical shifts: 57
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- 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: 1

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
8	LYS	HZ1	7.512
8	LYS	HZ2	7.512
8	LYS	HZ3	7.512

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	122	122	100.0
¹⁵N chemical shifts	25	24	96.0
¹³C chemical shifts	81	57	70.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	37	37	100.0
¹⁵N chemical shifts	19	19	100.0
¹³C chemical shifts	35	15	42.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	85	85	100.0
¹⁵N chemical shifts	6	5	83.3
¹³C chemical shifts	46	42	91.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	5	100.0
¹³C chemical shifts	5	5	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	8	100.0
¹³C chemical shifts	8	4	50.0

Keywords Spider venom peptide; Beta-hairpin motif, TOXIN

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BMRB: 30536

Sample

Related entities 1. PCA-CYS-ARG-ARG-LEU-CYS-TYR-LYS-GLN-ARG-CYS-VAL-THR-TYR-CYS-ARG-GLY-ARG-NH2, : 1 : 4 entities Detail

Experiments performed 4 experiments Detail

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Chemical shift validation 3 contents Detail