BMRB: 5206

Backbone and sidechain 1H, 13C, and 15N Chemical Shift Assignments for Human S100B in Calcium-bound Form

Authors

Smith, S.P., Shaw, G.S.

Assembly

S100B dimer

Entity

1. S100B (polymer, Thiol state: all free), 92 monomers, 10712.92 × 2 Da Detail

MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE QEVVDKVMET LDNDGDGECD FQEFMAFVAM VTTACHEFFE HE

2. CA (non-polymer), 40.078 × 4 Da

Total weight

21586.152 Da

Max. entity weight

10712.92 Da

Entity Connection

na 24 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	na	sing	1:SER19:OG	2:CA1:CA
2	na	sing	1:GLU22:OE2	2:CA1:CA
3	na	sing	1:ASP24:OD2	2:CA1:CA
4	na	sing	1:LYS27:NZ	2:CA1:CA
5	na	sing	1:LYS29:NZ	2:CA1:CA
6	na	sing	1:GLU32:OE2	2:CA1:CA
7	na	sing	1:ASP62:OD2	2:CA1:CA
8	na	sing	1:ASP64:OD2	2:CA1:CA
9	na	sing	1:ASP66:OD2	2:CA1:CA
10	na	sing	1:GLU68:OE2	2:CA1:CA
11	na	sing	1:ASP70:OD2	2:CA1:CA
12	na	sing	1:GLU73:OE2	2:CA1:CA
13	na	sing	1:SER19:OG	2:CA1:CA
14	na	sing	1:GLU22:OE2	2:CA1:CA
15	na	sing	1:ASP24:OD2	2:CA1:CA
16	na	sing	1:LYS27:NZ	2:CA1:CA
17	na	sing	1:LYS29:NZ	2:CA1:CA
18	na	sing	1:GLU32:OE2	2:CA1:CA
19	na	sing	1:ASP62:OD2	2:CA1:CA
20	na	sing	1:ASP64:OD2	2:CA1:CA
21	na	sing	1:ASP66:OD2	2:CA1:CA
22	na	sing	1:GLU68:OE2	2:CA1:CA
23	na	sing	1:ASP70:OD2	2:CA1:CA
24	na	sing	1:GLU73:OE2	2:CA1:CA

Source organism

Homo sapiens

Exptl. method

NMR

Refine. method

HYBRID DISTANCE GEOMETRY AND SIMULATED ANNEALING

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.8 %, Completeness: 79.6 %, Completeness (bb): 93.1 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	79.6 % (868 of 1090)	77.2 % (437 of 566)	79.1 % (337 of 426)	95.9 % (94 of 98)
Backbone	93.1 % (514 of 552)	93.1 % (175 of 188)	92.3 % (251 of 272)	95.7 % (88 of 92)
Sidechain	70.1 % (439 of 626)	69.3 % (262 of 378)	70.7 % (171 of 242)	100.0 % (6 of 6)
Aromatic	10.2 % (10 of 98)	20.4 % (10 of 49)	0.0 % (0 of 49)
Methyl	97.7 % (86 of 88)	97.7 % (43 of 44)	97.7 % (43 of 44)

1. S100B

MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE QEVVDKVMET LDNDGDGECD FQEFMAFVAM VTTACHEFFE HE

Show sample condition

Sample

Temperature 308 (±0.5) K, pH 7.05 (±0.02)

#	Name	Isotope labeling	Type	Concentration
1	S100B	[U-95% 13C; U-90% 15N]		2.0 ~ 2.5 mM

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LACS Plot; CA

Referencing offset: -0.28 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495

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LACS Plot; CB

Referencing offset: -0.28 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495

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LACS Plot; HA

Referencing offset: -0.01 ppm, Outliers: 3 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495

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LACS Plot; CO

Referencing offset: -0.2 ppm, Outliers: 2 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495

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Protein Blocks Logo

Calculated from 20 models in PDB: 1UWO, Strand ID: A, B Detail

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Release date

2001-11-13

Citation

A novel calcium-sensitive switch revealed by the structure of human S100B in the calcium-bound form
Smith, S.P., Shaw, G.S.
Structure (1998), 6, 211-222, PubMed 9519411 , DOI: , Abstract

Entries sharing articles BMRB: 1, Swiss-Prot: 1 entries Detail

Related entities 1. S100B, : 1 : 13 : 23 : 7 : 234 entities Detail

Interaction partners 1. S100B, : 17 interactors Detail

Experiments performed 9 experiments Detail