BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	68.4 % (119 of 174)	91.1 % (82 of 90)	31.9 % (22 of 69)	100.0 % (15 of 15)
Backbone	72.6 % (61 of 84)	96.4 % (27 of 28)	47.6 % (20 of 42)	100.0 % (14 of 14)
Sidechain	61.5 % (64 of 104)	88.7 % (55 of 62)	19.5 % (8 of 41)	100.0 % (1 of 1)
Methyl	43.8 % (14 of 32)	81.3 % (13 of 16)	6.3 % (1 of 16)

1. entity 1

INLKALAALA KKILX

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Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 1 mM mastoparano-L, 100 mM [U-98% 2H] SDS-d25, 5 % v/v [U-98% 2H] TMSP-d4, 90 % v/v H2O, 10 % v/v [U-99% 2H] D2O, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	mastoparano-L	natural abundance	1 mM
2	SDS-d25	[U-98% 2H]	100 mM
3	TMSP-d4	[U-98% 2H]	5 % v/v
4	H2O	natural abundance	90 % v/v
5	D2O	[U-99% 2H]	10 % v/v

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Calculated from 10 models in PDB: 6DUL, Strand ID: A Detail

Release date

2018-07-19

Citation

Three-Dimensional Structures for mastoparano-L
Alves, E.S.F., Rodriguez, L.V., Liao, L.M.

Related entities 1. ILE-ASN-LEU-LYS-ALA-LEU-ALA-ALA-LEU-ALA-LYS-LYS-ILE-LEU, : 2 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30482_3.str
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

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	15	NH2	AMINO GROUP	Assigned chemical shifts

Content subtype: bmr30482_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	153		100.0 (chain: 1, length: 15)
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: 15, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 118
  - ¹⁵N chemical shifts: 15
  - ¹³C chemical shifts: 20
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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)
4	LYS	HZ1	7.412
4	LYS	HZ2	7.412
4	LYS	HZ3	7.412
11	LYS	HZ1	7.434
11	LYS	HZ2	7.434
11	LYS	HZ3	7.434
12	LYS	HZ1	7.466
12	LYS	HZ2	7.466
12	LYS	HZ3	7.466

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	92	83	90.2
¹⁵N chemical shifts	16	15	93.8
¹³C chemical shifts	69	20	29.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	28	27	96.4
¹⁵N chemical shifts	15	14	93.3
¹³C chemical shifts	28	13	46.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	64	56	87.5
¹⁵N chemical shifts	1	1	100.0
¹³C chemical shifts	41	7	17.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	16	13	81.2
¹³C chemical shifts	16	0	0.0

Keywords PAM., TOXIN, Three-dimensional structure; SDS micelles

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Found 1 Document (0.378 seconds)

BMRB: 30482

Sample

Related entities 1. ILE-ASN-LEU-LYS-ALA-LEU-ALA-ALA-LEU-ALA-LYS-LYS-ILE-LEU, : 2 entities Detail

Experiments performed 4 experiments Detail

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Chemical shift validation 3 contents Detail