BMRBj - BMREntryMaster

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err
1	1	1	DAL	H1	H	7.80	0.02
2	1	1	DAL	C	C	171.3	0.2
3	1	1	DAL	N	N	118.1	0.2
4	1	1	DAL	CA	C	45.9	0.2
5	1	1	DAL	CB	C	17.4	0.2
6	1	1	DAL	HA	H	5.01	0.02
7	1	1	DAL	HB1	H	1.27	0.02
8	1	2	DPR	C	C	173.4	0.2
9	1	2	DPR	CA	C	55.8	0.2
10	1	2	DPR	CB	C	29.8	0.2
11	1	2	DPR	CD	C	47.9	0.2
12	1	2	DPR	CG	C	25.3	0.2
13	1	2	DPR	HA	H	4.60	0.02
14	1	2	DPR	HB2	H	2.08	0.02
15	1	2	DPR	HB3	H	2.01	0.02
16	1	2	DPR	HD2	H	3.77	0.02
17	1	2	DPR	HD3	H	3.63	0.02
18	1	2	DPR	HG2	H	2.36	0.02
19	1	2	DPR	HG3	H	1.92	0.02
20	1	3	MLU	C	C	169.8	0.2
21	1	3	MLU	CA	C	59.7	0.2
22	1	3	MLU	CB	C	36.9	0.2
23	1	3	MLU	CD1	C	23.4	0.2
24	1	3	MLU	CD2	C	21.7	0.2
25	1	3	MLU	CG	C	24.4	0.2
26	1	3	MLU	CN	C	30.0	0.2
27	1	3	MLU	HA	H	4.54	0.02
28	1	3	MLU	HB2	H	2.04	0.02
29	1	3	MLU	HB3	H	1.69	0.02
30	1	3	MLU	HCN1	H	2.82	0.02
31	1	3	MLU	HD11	H	0.98	0.02
32	1	3	MLU	HD21	H	0.93	0.02
33	1	3	MLU	HG	H	1.45	0.02
34	1	4	DVA	H	H	7.48	0.02
35	1	4	DVA	C	C	171.2	0.2
36	1	4	DVA	N	N	113.3	0.2
37	1	4	DVA	CA	C	60.3	0.2
38	1	4	DVA	CB	C	30.8	0.2
39	1	4	DVA	CG1	C	18.1	0.2
40	1	4	DVA	CG2	C	19.5	0.2
41	1	4	DVA	HA	H	4.39	0.02
42	1	4	DVA	HB	H	2.14	0.02
43	1	4	DVA	HG11	H	0.93	0.02
44	1	4	DVA	HG21	H	0.97	0.02

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: 30997 released on 2022-04-17
    Title Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in d6-DMSO with cis/trans switching
  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: 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 9 experiments Detail

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		6 (±2.0) mg/mL
2	TMS	natural abundance		0.03 (±0.003) %

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		6 (±2.0) mg/mL
2	TMS	natural abundance		0.03 (±0.003) %

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		6 (±2.0) mg/mL
2	TMS	natural abundance		0.03 (±0.003) %

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		6 (±2.0) mg/mL
2	TMS	natural abundance		0.03 (±0.003) %

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		6 (±2.0) mg/mL
2	TMS	natural abundance		0.03 (±0.003) %

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		6 (±2.0) mg/mL
2	TMS	natural abundance		0.03 (±0.003) %

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		6 (±2.0) mg/mL
2	TMS	natural abundance		0.03 (±0.003) %

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		6 (±2.0) mg/mL
2	TMS	natural abundance		0.03 (±0.003) %

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		6 (±2.0) mg/mL
2	TMS	natural abundance		0.03 (±0.003) %

Chemical shift validation 3 contents Detail

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	1	DAL	D-ALANINE	Assigned chemical shifts
1	2	DPR	D-PROLINE	Assigned chemical shifts
1	3	MLU	N-methyl-D-leucine	Assigned chemical shifts
1	4	DVA	D-VALINE	Assigned chemical shifts
1	5	DAL	D-ALANINE	None
1	6	DPR	D-PROLINE	None
1	7	MLU	N-methyl-D-leucine	None
1	8	DVA	D-VALINE	None

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	44		50.0 (chain: 1, length: 8)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Comp_index_ID	Comp_ID
2	DPR
3	MLU
4	DVA
6	DPR
7	MLU
8	DVA

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
1	DAL	C	171.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	6	2	33.3
¹³C chemical shifts	4	2	50.0
¹⁵N chemical shifts	2	1	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	4	1	25.0
¹³C chemical shifts	2	1	50.0
¹⁵N chemical shifts	2	1	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	2	1	50.0
¹³C chemical shifts	2	1	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	2	1	50.0
¹³C chemical shifts	2	1	50.0

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	bmr31002_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: 31002

Entries sharing articles BMRB: 10 entries Detail

Experiments performed 9 experiments Detail

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Chemical shift validation 3 contents Detail