BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	14.2 % (90 of 634)	5.6 % (18 of 323)	27.3 % (68 of 249)	6.5 % (4 of 62)
Backbone	21.4 % (72 of 336)	6.9 % (8 of 116)	36.6 % (60 of 164)	7.1 % (4 of 56)
Sidechain	19.7 % (69 of 350)	4.8 % (10 of 207)	43.1 % (59 of 137)	0.0 % (0 of 6)
Aromatic	0.0 % (0 of 56)	0.0 % (0 of 28)	0.0 % (0 of 27)	0.0 % (0 of 1)
Methyl	21.9 % (14 of 64)	12.5 % (4 of 32)	31.3 % (10 of 32)

1. GB3

MQYKLVINGK TLKGETTTKA VDAETAEKAF KQYANDNGVD GVWTYDDATK TFTVTE

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	wild-type GB3	[U-100% 13C; U-100% 15N]	2.5 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
4	wild-type GB3	[U-100% 13C; U-100% 15N]		2.5 mM
5	D2O	natural abundance		100 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
6	GB3-K19A/V42E/D47K	[U-100% 13C; U-100% 15N; U-75% 2H]		2.5 mM
7	D2O	natural abundance		100 %

Sample #4

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
8	wild-type GB3	[U-13C; U-15N; U-2H]	2.5 mM
9	H2O	natural abundance	95 %
10	D2O	natural abundance	5 %

Sample #5

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
11	GB3-K4A/K19E/V42E-CHis6	[U-13C; U-15N]	0.9 mM
12	H2O	natural abundance	95 %
13	D2O	natural abundance	5 %

Sample #6

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
14	GB3-K4A/K19E/V42E-CHis6	[U-13C; U-15N]		0.9 mM
15	D2O	natural abundance		100 %

Sample #7

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
16	GB3-K4A/K19E/V42E-CHis6	[U-100% 13C; U-100% 15N; U-75% 2H]		0.9 mM
17	D2O	natural abundance		100 %

Sample #8

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
18	GB3-K4A/K19E/V42E-CHis6	[U-13C; U-15N; U-2H]	0.9 mM
19	H2O	natural abundance	95 %
20	D2O	natural abundance	5 %

Sample #9

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
21	GB3-K19A/V42E/D47K	[U-13C; U-15N]	1.3 mM
22	H2O	natural abundance	95 %
23	D2O	natural abundance	5 %

Sample #10

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
24	GB3-K19A/V42E/D47K	[U-13C; U-15N]		1.3 mM
25	D2O	natural abundance		100 %

Sample #11

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
26	GB3-K19A/V42E/D47K	[U-100% 13C; U-100% 15N; U-75% 2H]		1.3 mM
27	D2O	natural abundance		100 %

Sample #12

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
28	GB3-K19A/V42E/D47K	[U-13C; U-15N; U-2H]	1.3 mM
29	H2O	natural abundance	95 %
30	D2O	natural abundance	5 %

Sample #13

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
31	GB3-K4A/K19E/V42E	[U-100% 13C; U-100% 15N]	2.0 mM
32	H2O	natural abundance	95 %
33	D2O	natural abundance	5 %

Sample #14

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
34	GB3-K4A/K19E/V42E	[U-100% 13C; U-100% 15N]		2.0 mM
35	D2O	natural abundance		100 %

Sample #15

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
36	GB3-K4A/K19E/V42E	[U-100% 13C; U-100% 15N; U-75% 2H]		2.0 mM
37	D2O	natural abundance		100 %

Sample #16

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
38	GB3-K4A/K19E/V42E	[U-13C; U-15N; U-2H]	2.0 mM
39	H2O	natural abundance	95 %
40	D2O	natural abundance	5 %

Chem. Shift Complete2

Sequence coverage: 100.0 %, Completeness: 41.3 %, Completeness (bb): 53.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	41.3 % (524 of 1268)	39.9 % (258 of 646)	41.6 % (207 of 498)	47.6 % (59 of 124)
Backbone	53.6 % (360 of 672)	53.0 % (123 of 232)	54.3 % (178 of 328)	52.7 % (59 of 112)
Sidechain	31.6 % (221 of 700)	32.6 % (135 of 414)	31.4 % (86 of 274)	0.0 % (0 of 12)
Aromatic	0.0 % (0 of 112)	0.0 % (0 of 56)	0.0 % (0 of 54)	0.0 % (0 of 2)
Methyl	48.4 % (62 of 128)	48.4 % (31 of 64)	48.4 % (31 of 64)

1. GB3

MQYKLVINGK TLKGETTTKA VDAETAEKAF KQYANDNGVD GVWTYDDATK TFTVTE

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	wild-type GB3	[U-100% 13C; U-100% 15N]	2.5 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
4	wild-type GB3	[U-100% 13C; U-100% 15N]		2.5 mM
5	D2O	natural abundance		100 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
6	GB3-K19A/V42E/D47K	[U-100% 13C; U-100% 15N; U-75% 2H]		2.5 mM
7	D2O	natural abundance		100 %

Sample #4

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
8	wild-type GB3	[U-13C; U-15N; U-2H]	2.5 mM
9	H2O	natural abundance	95 %
10	D2O	natural abundance	5 %

Sample #5

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
11	GB3-K4A/K19E/V42E-CHis6	[U-13C; U-15N]	0.9 mM
12	H2O	natural abundance	95 %
13	D2O	natural abundance	5 %

Sample #6

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
14	GB3-K4A/K19E/V42E-CHis6	[U-13C; U-15N]		0.9 mM
15	D2O	natural abundance		100 %

Sample #7

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
16	GB3-K4A/K19E/V42E-CHis6	[U-100% 13C; U-100% 15N; U-75% 2H]		0.9 mM
17	D2O	natural abundance		100 %

Sample #8

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
18	GB3-K4A/K19E/V42E-CHis6	[U-13C; U-15N; U-2H]	0.9 mM
19	H2O	natural abundance	95 %
20	D2O	natural abundance	5 %

Sample #9

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
21	GB3-K19A/V42E/D47K	[U-13C; U-15N]	1.3 mM
22	H2O	natural abundance	95 %
23	D2O	natural abundance	5 %

Sample #10

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
24	GB3-K19A/V42E/D47K	[U-13C; U-15N]		1.3 mM
25	D2O	natural abundance		100 %

Sample #11

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
26	GB3-K19A/V42E/D47K	[U-100% 13C; U-100% 15N; U-75% 2H]		1.3 mM
27	D2O	natural abundance		100 %

Sample #12

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
28	GB3-K19A/V42E/D47K	[U-13C; U-15N; U-2H]	1.3 mM
29	H2O	natural abundance	95 %
30	D2O	natural abundance	5 %

Sample #13

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
31	GB3-K4A/K19E/V42E	[U-100% 13C; U-100% 15N]	2.0 mM
32	H2O	natural abundance	95 %
33	D2O	natural abundance	5 %

Sample #14

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
34	GB3-K4A/K19E/V42E	[U-100% 13C; U-100% 15N]		2.0 mM
35	D2O	natural abundance		100 %

Sample #15

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
36	GB3-K4A/K19E/V42E	[U-100% 13C; U-100% 15N; U-75% 2H]		2.0 mM
37	D2O	natural abundance		100 %

Sample #16

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
38	GB3-K4A/K19E/V42E	[U-13C; U-15N; U-2H]	2.0 mM
39	H2O	natural abundance	95 %
40	D2O	natural abundance	5 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2N7J, Strand ID: A Detail

Release date

2015-10-11

Citation

Side Chain Conformational Distributions of a Small Protein Derived from Model-Free Analysis of a Large Set of Residual Dipolar Couplings
Li, F., Grishaev, A., Ying, J., Bax, A.
J. Am. Chem. Soc. (2015), 137, 14798-14811, PubMed 26523828 , DOI 10.1021/jacs.5b10072 , Abstract

Related entities 1. B3 domain of protein G, : 1 : 4 : 19 : 81 entities Detail

Interaction partners 1. B3 domain of protein G, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 14 experiments Detail

1 ARTSY

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	wild-type GB3	[U-100% 13C; U-100% 15N]	2.5 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

2 ARTSY

Instrument

Bruker Avance III - 600 MHz

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	wild-type GB3	[U-100% 13C; U-100% 15N]	2.5 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

3 ARTSY

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
8	wild-type GB3	[U-13C; U-15N; U-2H]	2.5 mM
9	H2O	natural abundance	95 %
10	D2O	natural abundance	5 %

4 ARTSY

Instrument

Bruker Avance III - 600 MHz

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
8	wild-type GB3	[U-13C; U-15N; U-2H]	2.5 mM
9	H2O	natural abundance	95 %
10	D2O	natural abundance	5 %

5 CT-HN(COCA)CB

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	wild-type GB3	[U-100% 13C; U-100% 15N]	2.5 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

6 CT-HN(COCA)CB

Instrument

Bruker Avance III - 600 MHz

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	wild-type GB3	[U-100% 13C; U-100% 15N]	2.5 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

7 1H-13C HSQC

Instrument

Bruker Avance III - 900 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
4	wild-type GB3	[U-100% 13C; U-100% 15N]		2.5 mM
5	D2O	natural abundance		100 %

8 1H-13C HSQC

Instrument

Bruker Avance III - 900 MHz

Sample

State anisotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
4	wild-type GB3	[U-100% 13C; U-100% 15N]		2.5 mM
5	D2O	natural abundance		100 %

9 1H-13C CT-HSQC

Instrument

Bruker Avance III - 900 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
4	wild-type GB3	[U-100% 13C; U-100% 15N]		2.5 mM
5	D2O	natural abundance		100 %

10 1H-13C CT-HSQC

Instrument

Bruker Avance III - 900 MHz

Sample

State anisotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
4	wild-type GB3	[U-100% 13C; U-100% 15N]		2.5 mM
5	D2O	natural abundance		100 %

11 DEPT-filtered 1H-13C CT-HSQC

Instrument

Bruker Avance III - 900 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
6	GB3-K19A/V42E/D47K	[U-100% 13C; U-100% 15N; U-75% 2H]		2.5 mM
7	D2O	natural abundance		100 %

12 DEPT-filtered 1H-13C CT-HSQC

Instrument

Bruker Avance III - 900 MHz

Sample

State anisotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
6	GB3-K19A/V42E/D47K	[U-100% 13C; U-100% 15N; U-75% 2H]		2.5 mM
7	D2O	natural abundance		100 %

13 HN(CO)CA

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
8	wild-type GB3	[U-13C; U-15N; U-2H]	2.5 mM
9	H2O	natural abundance	95 %
10	D2O	natural abundance	5 %

14 HN(CO)CA

Instrument

Bruker Avance III - 600 MHz

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
8	wild-type GB3	[U-13C; U-15N; U-2H]	2.5 mM
9	H2O	natural abundance	95 %
10	D2O	natural abundance	5 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, RDC restraints	combined_25807_2n7j.nef
Input source #2: Coordindates	2n7j.cif
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

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50------
MQYKLVINGKTLKGETTTKAVDAETAEKAFKQYANDNGVDGVWTYDDATKTFTVTE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MQYKLVINGKTLKGETTTKAVDAETAEKAFKQYANDNGVDGVWTYDDATKTFTVTE

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	56	0	0	100.0

Content subtype: combined_25807_2n7j.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	OK	51		91.1 (chain: A, length: 56)
2	Assigned chemical shifts	assigned_chem_shift_list_2	Warning	405		100.0 (chain: A, length: 56)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_4	Warning	3239 (3227)	.	100.0 (chain: A, length: 56)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 91.1%
- Total number of assignments
  - ¹³C chemical shifts: 51
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A
Saveframe: assigned_chem_shift_list_2
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 218
  - ¹³C chemical shifts: 132
  - ¹⁵N chemical shifts: 55
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_4
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 100.0%
- Total number of restraints: 3239
- Potential type of restraints: parabolic (1339), square-well-parabolic (1900)
- Range of observed RDC values: -59.69, 55.16 (Hz)
- Histogram of observed RDC values
- Histogram of discrepancy in observed RDC values
- RDC restraints per residue
  - Chain_ID: A
    None

Keywords NMR, RDC, protein, sidechain torsion angle distribution

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	323	218	67.5
¹³C chemical shifts	249	132	53.0
¹⁵N chemical shifts	62	55	88.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	116	115	99.1
¹³C chemical shifts	112	111	99.1
¹⁵N chemical shifts	56	55	98.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	207	103	49.8
¹³C chemical shifts	137	21	15.3
¹⁵N chemical shifts	6	0	0.0

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Found 1 Document (0.971 seconds)

BMRB: 25807

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Related entities 1. B3 domain of protein G, : 1 : 4 : 19 : 81 entities Detail

Interaction partners 1. B3 domain of protein G, : 1 interactors Detail

Experiments performed 14 experiments Detail

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