BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	91.5 % (43 of 47)	100.0 % (24 of 24)	80.0 % (16 of 20)	100.0 % (3 of 3)
Backbone	81.8 % (18 of 22)	100.0 % (7 of 7)	66.7 % (8 of 12)	100.0 % (3 of 3)
Sidechain	100.0 % (29 of 29)	100.0 % (17 of 17)	100.0 % (12 of 12)
Methyl	100.0 % (10 of 10)	100.0 % (5 of 5)	100.0 % (5 of 5)

1. entity 1

XXAXXLLPX

Show sample condition

Sample

Solvent system DMSO, Pressure 1 (±0.1) atm, Temperature 293 (±1) K, Details 6 mg/mL peptide, 0.03 % TMS, DMSO

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		6 (±2.0) mg/mL
2	TMS	natural abundance		0.03 (±0.002) %

Release date

2022-04-17

Citation

Accurate de novo design of membrane-traversing macrocycles
Bhardwaj, G., O'Connor, J., Rettie, S., Huang, Y.H., Ramelot, T.A., Mulligan, V.K., Alpkilic, G.G., Palmer, J., Bera, A.K., Bick, M., Di Piazza, M., Li, X., Hosseinzadeh, P., Craven, T.W., Tejero, R., Lauko, A., Choi, R., Glynn, C., Dong, L.L., Griffin, R., van Voorhis, W., Rodriguez, J., Stewart, L., Montelione, G.T., Craik, D., Baker, D.
Cell (2022), 185, 3520-3532, PubMed 36041435 , DOI 10.1016/j.cell.2022.07.019 , Abstract

Entries sharing articles BMRB: 10 entries Detail

  BMRB: 31019 released on 2022-05-24
    Title Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in CDCl3 with cis/trans switching (B-TC conformation)
  BMRB: 31021 released on 2022-05-24
    Title Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in d6-DMSO with cis/trans switching (B-CT conformation)
  BMRB: 31022 released on 2022-05-24
    Title Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in 50% d6-DMSO and 50% water with cis/trans switching (CC conformation, 50%)
  BMRB: 31023 released on 2022-05-24
    Title Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in CDCl3 with cis/trans switching (TC conformation, 53%)
  BMRB: 30998 released on 2022-04-17
    Title Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in d6-DMSO with cis/trans switching
  BMRB: 30999 released on 2022-04-17
    Title Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in d6-DMSO with cis/trans switching
  BMRB: 31000 released on 2022-04-17
    Title Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in 50% d6-DMSO and 50% water with cis/trans switching
  BMRB: 31001 released on 2022-04-17
    Title Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in CDCl3 with cis/trans switching
  BMRB: 31002 released on 2022-04-17
    Title Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in CDCl3 with cis/trans switching
  BMRB: 31003 released on 2022-04-17
    Title Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in CDCl3 with cis/trans switching

Experiments performed 8 experiments Detail

Chemical shift validation 3 contents Detail

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	1	DPR	D-PROLINE	Assigned chemical shifts
1	2	MAA	N-methyl-L-alanine	Assigned chemical shifts
1	4	DVA	D-VALINE	Assigned chemical shifts
1	5	MLE	N-METHYLLEUCINE	Assigned chemical shifts
1	9	DLE	D-LEUCINE	Assigned chemical shifts

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	106		100.0 (chain: 1, length: 9)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Comp_index_ID	Comp_ID
1	DPR
2	MAA
4	DVA
5	MLE
9	DLE

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	20	16	80.0
¹H chemical shifts	24	24	100.0
¹⁵N chemical shifts	3	3	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	8	4	50.0
¹H chemical shifts	7	7	100.0
¹⁵N chemical shifts	3	3	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	12	12	100.0
¹H chemical shifts	17	17	100.0

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

Keywords DE NOVO PROTEIN, cis/trans, cyclic peptide, de novo design, membrane permeability, non natural amino acids, switch peptides

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30997_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

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BMRB: 30997

Sample

Entries sharing articles BMRB: 10 entries Detail

Experiments performed 8 experiments Detail

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Chemical shift validation 3 contents Detail