BMRBj - BMREntryMaster

	Total	¹H	¹⁵N
All	97.9 % (188 of 192)	98.1 % (157 of 160)	96.9 % (31 of 32)
Backbone	97.8 % (88 of 90)	98.4 % (60 of 61)	96.6 % (28 of 29)
Sidechain	98.0 % (100 of 102)	98.0 % (97 of 99)	100.0 % (3 of 3)
Aromatic	100.0 % (2 of 2)	100.0 % (2 of 2)
Methyl	100.0 % (12 of 12)	100.0 % (12 of 12)

1. ShK homolog AsK132958

CENTISGCSR ADCLLTHRKQ GCQKTCGLC

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Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 4 (±0.02), Details 1 mM AsK132958, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	AsK132958	natural abundance		1 mM

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

Release date

2017-07-06

Citation

Structure, folding and stability of a minimal homologue from Anemonia sulcata of the sea anemone potassium channel blocker ShK
Krishnarjuna, B., MacRaild, C.A., Sunanda, P., Morales, R., Peigneur, S., Macrander, J., Yu, H.H., Daly, M., Raghothama, S., Dhawan, V., Chauhan, S., Tytgat, J., Pennington, M.W., Norton, R.S.
Peptides (2017), 99, 169-178, PubMed 28993277 , DOI 10.1016/j.peptides.2017.10.001 , Abstract

Related entities 1. ShK homolog AsK132958, : 6 entities Detail

Experiments performed 6 experiments Detail

NMR combined restraints 2 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts	combined_30315_5wcv.nef
Input source #2: Coordindates	5wcv.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	Error

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:1:CYS:SG	A:29:CYS:SG	unknown	unknown	2.02
A:8:CYS:SG	A:22:CYS:SG	unknown	unknown	2.016
A:13:CYS:SG	A:26: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---------
CENTISGCSRADCLLTHRKQGCQKTCGLC
|||||||||||||||||||||||||||||
CENTISGCSRADCLLTHRKQGCQKTCGLC

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	29	0	0	100.0

Content subtype: combined_30315_5wcv.nef

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	3		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	196		100.0 (chain: A, length: 29)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 29, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 163
  - ¹⁵N chemical shifts: 33
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
18	ARG	HH11	6.95
18	ARG	HH22	6.547
24	LYS	HZ1	7.576
24	LYS	HZ2	7.576
24	LYS	HZ3	7.576
25	THR	HG1	5.941

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	160	157	98.1
¹⁵N chemical shifts	34	33	97.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	61	60	98.4
¹⁵N chemical shifts	29	28	96.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	99	97	98.0
¹⁵N chemical shifts	5	5	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	12	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	2	2	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Keywords Toxin

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BMRB: 30315

Sample

Related entities 1. ShK homolog AsK132958, : 6 entities Detail

Experiments performed 6 experiments Detail

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NMR combined restraints 2 contents Detail