BMRBj - BMREntryMaster

	Total	¹H	¹³C
All	90.2 % (46 of 51)	96.4 % (27 of 28)	82.6 % (19 of 23)
Backbone	84.0 % (21 of 25)	100.0 % (10 of 10)	73.3 % (11 of 15)
Sidechain	96.8 % (30 of 31)	94.4 % (17 of 18)	100.0 % (13 of 13)
Aromatic	100.0 % (11 of 11)	100.0 % (6 of 6)	100.0 % (5 of 5)
Methyl	100.0 % (6 of 6)	100.0 % (3 of 3)	100.0 % (3 of 3)

1. entity 1

WXVXEAXD

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 278 K, pH 6.4, Details 25 mM NA potassium phosphate, 100 mM NA sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	potassium phosphate	natural abundance		25 mM
2	sodium chloride	natural abundance		100 mM

Protein Blocks Logo

Calculated from 10 models in PDB: 6TT6, Strand ID: A Detail

Release date

2020-01-09

Citation

Solution structure of PD-i6 peptide targeting the human PD-1 extracellular domain
Guardiola, S., Varese, M., Garcia, J., Giralt, E.

Experiments performed 3 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34470_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	2	DTR	D-TRYPTOPHAN	Assigned chemical shifts
1	4	DPR	D-PROLINE	Assigned chemical shifts
1	7	DLY	D-LYSINE	Assigned chemical shifts

Content subtype: bmr34470_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	90		100.0 (chain: 1, length: 8)
1	Chemical shift references	chem_shift_reference_1	OK	1		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 8, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 56
  - ¹³C chemical shifts: 34
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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
4	DPR
7	DLY

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
2	DTR	CA	56.89
2	DTR	CB	28.97
2	DTR	CD1	127.38
2	DTR	CE3	120.9
2	DTR	CH2	124.66
2	DTR	CZ2	121.91
2	DTR	CZ3	114.69

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	38	36	94.7
¹³C chemical shifts	23	18	78.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	12	100.0
¹³C chemical shifts	10	5	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	26	24	92.3
¹³C chemical shifts	13	13	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	3	3	100.0
¹³C chemical shifts	3	3	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	12	100.0
¹³C chemical shifts	5	5	100.0

Keywords DE NOVO PROTEIN, Immunotherapy, computational design, heterochiral peptide

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BMRB: 34470

Sample

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail