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BMRB: 50353

8GS7

1H, 13C, 15N chemical shift assignment of NTD MaSp2 from Nephila clavipes

Authors

Oktaviani, N., Malay, A., Matsugami, A., Hayashi, F., Numata, K.

Assembly

N-terminal domain of Major Ampullate Spidroin 2

Entity

1. N-terminal domain of Major Ampullate Spidroin 2 (polymer, Thiol state: all free), 138 monomers, 14463.09 Da Detail

GSHMAQARSP WSDTATADAF IQNFLAAVSG SGAFTSDQLD DMSTIGDTIM SAMDKMARSN KSSQHKLQAL NMAFASSMAE IAAVEQGGMS MAVKTNAIVD GLNSAFYMTT GAANPQFVNE MRSLISMISA ASANEVSY

Formula weight

14463.09 Da

Source organism

Trichonephila clavipes

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.6 %, Completeness: 95.7 %, Completeness (bb): 96.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	95.7 % (1407 of 1470)	95.8 % (715 of 746)	96.3 % (548 of 569)	92.9 % (144 of 155)
Backbone	96.2 % (793 of 824)	95.4 % (269 of 282)	97.3 % (395 of 406)	94.9 % (129 of 136)
Sidechain	95.6 % (742 of 776)	96.1 % (446 of 464)	95.9 % (281 of 293)	78.9 % (15 of 19)
Aromatic	88.5 % (85 of 96)	93.8 % (45 of 48)	83.0 % (39 of 47)	100.0 % (1 of 1)
Methyl	100.0 % (140 of 140)	100.0 % (70 of 70)	100.0 % (70 of 70)

1. entity 1

GSHMAQARSP WSDTATADAF IQNFLAAVSG SGAFTSDQLD DMSTIGDTIM SAMDKMARSN KSSQHKLQAL NMAFASSMAE IAAVEQGGMS MAVKTNAIVD GLNSAFYMTT GAANPQFVNE MRSLISMISA ASANEVSY

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details Uniformly labeled (13C, 15N) of N-terminal domain Major Ampullate Spidroin 2 from Nephila clavipes

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

Release date

2020-06-22

Citation

Nearly complete ¹H, ¹³C and ¹⁵N chemical shift assignment of monomeric form of N-terminal domain of Nephila clavipes major ampullate spidroin 2
Oktaviani, N., Malay, A., Matsugami, A., Hayashi, F., Numata, K.
Biomol. NMR Assign. (2020), 14, 335-338, PubMed 32767002 , DOI 10.1007/s12104-020-09972-5 , Abstract

Related entities 1. N-terminal domain of Major Ampullate Spidroin 2, : 1 : 24 entities Detail

Experiments performed 18 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker ECA - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details Uniformly labeled (13C, 15N) of N-terminal domain Major Ampullate Spidroin 2 from Nephila clavipes

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

3 3D CBCA(CO)NH

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

4 3D C(CO)NH

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

5 3D HBHA(CO)NH

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

6 3D HNCO

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

7 3D H(CCO)NH

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

8 3D HN(CA)CO

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

9 3D HBHANH

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

10 3D HNCACB

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

11 3D HNCOCA

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

12 3D HNCA

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

13 3D (H)C(CO)NH

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

14 3D H(C)CH TOCSY

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

15 3D (H)CCH TOCSY

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

16 2D H2(C)CO

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

17 3D 1H-15N NOESY HSQC

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

18 2D CG(CB)HB

Instrument

Bruker ECA - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	N-terminal domain of Major Ampullate Spidroin 2	[U-100% 13C; U-100% 15N]	0.75 mM
2	D2O	[U-100% 2H]	10 %
3	DSS	natural abundance	0.1 mM
4	potassium phosphate pH 7	natural abundance	10 mM
5	sodium chloride	natural abundance	300 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr50353_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

None

Content subtype: bmr50353_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1597		98.6 (chain: 1, length: 138)
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: 138, Sequence coverage: 98.6%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
GSHMAQARSPWSDTATADAFIQNFLAAVSGSGAFTSDQLDDMSTIGDTIMSAMDKMARSNKSSQHKLQALNMAFASSMAEIAAVEQGGMSMAVKTNAIVD
  ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
..HMAQARSPWSDTATADAFIQNFLAAVSGSGAFTSDQLDDMSTIGDTIMSAMDKMARSNKSSQHKLQALNMAFASSMAEIAAVEQGGMSMAVKTNAIVD

-------110-------120-------130--------
GLNSAFYMTTGAANPQFVNEMRSLISMISAASANEVSY
||||||||||||||||||||||||||||||||||||||
GLNSAFYMTTGAANPQFVNEMRSLISMISAASANEVSY

Total number of assignments
- ¹H chemical shifts: 881
- ¹³C chemical shifts: 573
- ¹⁵N chemical shifts: 143

Completeness of assignments

Entity_assemble_ID: 1

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
6	GLN	CD	180.431
13	ASP	CG	180.33
18	ASP	CG	179.223
22	GLN	CD	180.137
23	ASN	CG	175.819
31	SER	HG	5.627
37	ASP	CG	180.083
40	ASP	CG	178.702
41	ASP	CG	178.705
47	ASP	CG	179.24
54	ASP	CG	177.059
60	ASN	CG	176.344
64	GLN	CD	180.255
68	GLN	CD	180.255
71	ASN	CG	175.041
80	GLU	CD	183.655
85	GLU	CD	184.054
86	GLN	CD	180.297
96	ASN	CG	176.35
100	ASP	CG	177.059
103	ASN	CG	175.21
109	THR	HG1	5.631
114	ASN	CG	175.21
116	GLN	CD	180.257
119	ASN	CG	177.822
120	GLU	CD	182.975
135	GLU	CD	184.075
138	TYR	CG	131.79

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	746	719	96.4
¹³C chemical shifts	569	547	96.1
¹⁵N chemical shifts	155	143	92.3

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	282	270	95.7
¹³C chemical shifts	276	266	96.4
¹⁵N chemical shifts	136	128	94.1

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	464	449	96.8
¹³C chemical shifts	293	281	95.9
¹⁵N chemical shifts	19	15	78.9

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	82	80	97.6
¹³C chemical shifts	82	80	97.6

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	48	45	93.8
¹³C chemical shifts	47	39	83.0
¹⁵N chemical shifts	1	1	100.0

Peptide bond of PRO
Tautomeric state of HIS
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

Keywords Spider silk, N-terminal domain, Major Ampullate Spidroin 2, Dragline Silk

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Found 1 Document (0.498 seconds)

BMRB: 50353

Sample

Related entities 1. N-terminal domain of Major Ampullate Spidroin 2, : 1 : 24 entities Detail

Experiments performed 18 experiments Detail

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Chemical shift validation 3 contents Detail