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BMRB: 18600

4B2U

S67

Authors

Loening, N.M., Wilson, Z.N., Zobel-Thropp, P.A., Binford, G.J.

Assembly

S67

Entity

1. S67 (polymer, Thiol state: all disulfide bound), 36 monomers, 4249.791 Da Detail

GTYCIELGER CPNPREGDWC CHKCVPEGKR FYCRDQ

Formula weight

4249.791 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS11:SG	1:CYS24:SG
2	disulfide	sing	1:CYS4:SG	1:CYS21:SG
3	disulfide	sing	1:CYS20:SG	1:CYS33:SG

Source organism

Sicarius dolichocephalus

Exptl. method

Refine. method

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 100.0 %, Completeness: 80.8 %, Completeness (bb): 67.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	80.8 % (337 of 417)	88.3 % (197 of 223)	78.5 % (124 of 158)	44.4 % (16 of 36)
Backbone	67.6 % (142 of 210)	76.7 % (56 of 73)	67.3 % (70 of 104)	48.5 % (16 of 33)
Sidechain	95.0 % (227 of 239)	94.0 % (141 of 150)	100.0 % (86 of 86)	0.0 % (0 of 3)
Aromatic	95.2 % (40 of 42)	95.2 % (20 of 21)	100.0 % (20 of 20)	0.0 % (0 of 1)
Methyl	100.0 % (14 of 14)	100.0 % (7 of 7)	100.0 % (7 of 7)

1. S67

GTYCIELGER CPNPREGDWC CHKCVPEGKR FYCRDQ

Show sample condition

Sample

Solvent system 100% D2O, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

Chem. Shift Complete2

Sequence coverage: 100.0 %, Completeness: 89.8 %, Completeness (bb): 83.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	89.8 % (749 of 834)	93.3 % (416 of 446)	89.2 % (282 of 316)	70.8 % (51 of 72)
Backbone	83.3 % (350 of 420)	87.7 % (128 of 146)	83.7 % (174 of 208)	72.7 % (48 of 66)
Sidechain	96.9 % (463 of 478)	96.0 % (288 of 300)	100.0 % (172 of 172)	50.0 % (3 of 6)
Aromatic	97.6 % (82 of 84)	97.6 % (41 of 42)	100.0 % (40 of 40)	50.0 % (1 of 2)
Methyl	100.0 % (28 of 28)	100.0 % (14 of 14)	100.0 % (14 of 14)

1. S67

GTYCIELGER CPNPREGDWC CHKCVPEGKR FYCRDQ

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
1	S67	[U-98% 15N]		0.2 (±5.0E-5) mM
2	H2O	natural abundance		95 %
3	D2O	[U-2H]		5 %

Sample #2

Solvent system 100% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

Protein Blocks Logo

Calculated from 20 models in PDB: 4B2U, Strand ID: A Detail

Release date

2013-01-08

Citation

Solution structures of two homologous venom peptides from Sicarius dolichocephalus
Loening, N.M., Wilson, Z.N., Zobel-Thropp, P.A., Binford, G.J.
PLoS One (2013), 8, e54401-e54401, PubMed 23342149 , DOI 10.1371/journal.pone.0054401 , Abstract

Related entities 1. S67, : 1 : 3 entities Detail

Experiments performed 41 experiments Detail

1 2D 1H-13C HSQC/HMQC

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
1	S67	[U-98% 15N]		0.2 (±5.0E-5) mM
2	H2O	natural abundance		95 %
3	D2O	[U-2H]		5 %

2 2D 1H-13C HSQC/HMQC

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
1	S67	[U-98% 15N]		0.2 (±5.0E-5) mM
2	H2O	natural abundance		95 %
3	D2O	[U-2H]		5 %

3 3D HNCO

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
1	S67	[U-98% 15N]		0.2 (±5.0E-5) mM
2	H2O	natural abundance		95 %
3	D2O	[U-2H]		5 %

4 HNcaCo (HNcaCO)

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
1	S67	[U-98% 15N]		0.2 (±5.0E-5) mM
2	H2O	natural abundance		95 %
3	D2O	[U-2H]		5 %

5 HNcoCaCb (H[N[co[{CA|ca[C]}]]])

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
1	S67	[U-98% 15N]		0.2 (±5.0E-5) mM
2	H2O	natural abundance		95 %
3	D2O	[U-2H]		5 %

6 3D HNCACB

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
1	S67	[U-98% 15N]		0.2 (±5.0E-5) mM
2	H2O	natural abundance		95 %
3	D2O	[U-2H]		5 %

7 2D 1H-1H NOESY

Instrument

Bruker Avance - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
1	S67	[U-98% 15N]		0.2 (±5.0E-5) mM
2	H2O	natural abundance		95 %
3	D2O	[U-2H]		5 %

8 2D 1H-1H TOCSY

Instrument

Bruker Avance - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
1	S67	[U-98% 15N]		0.2 (±5.0E-5) mM
2	H2O	natural abundance		95 %
3	D2O	[U-2H]		5 %

9 HccoNH (HccoNH)

Instrument

Bruker Avance - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
1	S67	[U-98% 15N]		0.2 (±5.0E-5) mM
2	H2O	natural abundance		95 %
3	D2O	[U-2H]		5 %

10 3D C(CO)NH

Instrument

Bruker Avance - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
1	S67	[U-98% 15N]		0.2 (±5.0E-5) mM
2	H2O	natural abundance		95 %
3	D2O	[U-2H]		5 %

11 2D 1H-15N HSQC/HMQC

Instrument

Bruker Avance - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
1	S67	[U-98% 15N]		0.2 (±5.0E-5) mM
2	H2O	natural abundance		95 %
3	D2O	[U-2H]		5 %

12 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
1	S67	[U-98% 15N]		0.2 (±5.0E-5) mM
2	H2O	natural abundance		95 %
3	D2O	[U-2H]		5 %

13 3D 1H-13C NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
1	S67	[U-98% 15N]		0.2 (±5.0E-5) mM
2	H2O	natural abundance		95 %
3	D2O	[U-2H]		5 %

14 3D 1H-13C NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
1	S67	[U-98% 15N]		0.2 (±5.0E-5) mM
2	H2O	natural abundance		95 %
3	D2O	[U-2H]		5 %

15 3D HCACO

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

16 3D HCCH-TOCSY

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

17 3D 1H-13C NOESY

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

18 2D 1H-13C HSQC/HMQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

19 2D 1H-13C HSQC/HMQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

20 2D 1H-15N HSQC/HMQC

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

21 2D 1H-15N HSQC/HMQC

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

22 2D 1H-15N HSQC/HMQC

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

23 2D 1H-15N HSQC/HMQC

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

24 2D 1H-15N HSQC/HMQC

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

25 2D 1H-15N HSQC/HMQC

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

26 2D 1H-15N HSQC/HMQC

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

27 2D 1H-15N HSQC/HMQC

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

28 2D 1H-15N HSQC/HMQC

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

29 2D 1H-15N HSQC/HMQC

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

30 2D 1H-15N HSQC/HMQC

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Details pH 6

#	Name	Isotope labeling	Type	Concentration
4	S67	[U-98% 15N]		0.35 (±5.0E-5) mM
5	D2O	[U-2H]		100 %

31 13C CT-HSQC

Instrument

Bruker DMX, AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details S67 0.000200 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
6	S67	[U-13C; U-15N]		0.2 (±0.05) mM
7	H2O	natural abundance		95 %
8	D2O	[U-2H]		5 %

32 13C CT-HSQC AROMATIC

Instrument

Bruker DMX, AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details S67 0.000200 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
6	S67	[U-13C; U-15N]		0.2 (±0.05) mM
7	H2O	natural abundance		95 %
8	D2O	[U-2H]		5 %

33 HNCACB

Instrument

Bruker DMX, AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details S67 0.000200 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
6	S67	[U-13C; U-15N]		0.2 (±0.05) mM
7	H2O	natural abundance		95 %
8	D2O	[U-2H]		5 %

34 HNCO

Instrument

Bruker DMX, AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details S67 0.000200 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
6	S67	[U-13C; U-15N]		0.2 (±0.05) mM
7	H2O	natural abundance		95 %
8	D2O	[U-2H]		5 %

35 HNCACO

Instrument

Bruker DMX, AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details S67 0.000200 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
6	S67	[U-13C; U-15N]		0.2 (±0.05) mM
7	H2O	natural abundance		95 %
8	D2O	[U-2H]		5 %

36 HNCOCACB

Instrument

Bruker DMX, AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details S67 0.000200 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
6	S67	[U-13C; U-15N]		0.2 (±0.05) mM
7	H2O	natural abundance		95 %
8	D2O	[U-2H]		5 %

37 15N HMQC

Instrument

Bruker DMX, AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details S67 0.000200 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
6	S67	[U-13C; U-15N]		0.2 (±0.05) mM
7	H2O	natural abundance		95 %
8	D2O	[U-2H]		5 %

38 1H NOESY (120MS)

Instrument

Bruker DMX, AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details S67 0.000200 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
6	S67	[U-13C; U-15N]		0.2 (±0.05) mM
7	H2O	natural abundance		95 %
8	D2O	[U-2H]		5 %

39 1H TOCSY (120MS)

Instrument

Bruker DMX, AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details S67 0.000200 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
6	S67	[U-13C; U-15N]		0.2 (±0.05) mM
7	H2O	natural abundance		95 %
8	D2O	[U-2H]		5 %

40 CCCONH

Instrument

Bruker DMX, AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details S67 0.000200 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
6	S67	[U-13C; U-15N]		0.2 (±0.05) mM
7	H2O	natural abundance		95 %
8	D2O	[U-2H]		5 %

41 HCCONH

Instrument

Bruker DMX, AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.000, Details S67 0.000200 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
6	S67	[U-13C; U-15N]		0.2 (±0.05) mM
7	H2O	natural abundance		95 %
8	D2O	[U-2H]		5 %

nullKeywords ICK, TOXIN, spider venom peptide