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BMRB: 17926

2LJ9

PARTIAL 3D STRUCTURE OF THE C-TERMINAL PART OF THE FREE ARAB THALIANA CP12-2 IN ITS OXIDIZED FORM

Authors

Trivelli, X., Sparla, F., Marri, L., Trost, P.

Assembly

CP12 protein

Entity

1. CP12 protein (polymer, Thiol state: all disulfide bound), 99 monomers, 10626.32 Da Detail

MGSSHHHHHH SSGLVPRGSH MAAPEGGISD VVEKSIKEAQ ETCAGDPVSG ECVAAWDEVE ELSAAASHAR DKKKADGSDP LEEYCKDNPE TNECRTYDN

Formula weight

10626.32 Da

Entity Connection

disulfide 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS43:SG	1:CYS52:SG
2	disulfide	sing	1:CYS85:SG	1:CYS94:SG

Source organism

Arabidopsis thaliana

Exptl. method

solution NMR

Refine. method

SIMULATED ANNEALING

Data set

assigned_chemical_shifts, heteronucl_NOEs

Chem. Shift Complete

Sequence coverage: 64.6 %, Completeness: 53.9 %, Completeness (bb): 57.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	53.9 % (556 of 1032)	54.9 % (293 of 534)	51.4 % (205 of 399)	58.6 % (58 of 99)
Backbone	57.4 % (335 of 584)	56.2 % (113 of 201)	58.5 % (169 of 289)	56.4 % (53 of 94)
Sidechain	51.6 % (278 of 539)	54.4 % (181 of 333)	45.8 % (92 of 201)	100.0 % (5 of 5)
Aromatic	31.7 % (19 of 60)	53.3 % (16 of 30)	6.9 % (2 of 29)	100.0 % (1 of 1)
Methyl	41.7 % (30 of 72)	41.7 % (15 of 36)	41.7 % (15 of 36)

1. CP12 PROTEIN

MGSSHHHHHH SSGLVPRGSH MAAPEGGISD VVEKSIKEAQ ETCAGDPVSG ECVAAWDEVE ELSAAASHAR DKKKADGSDP LEEYCKDNPE TNECRTYDN

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details 1 MM [U-15N] ENTITY, 5 % [ 2H] D2O, 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

LACS Plot; CA

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

Referencing offset: -0.13 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.13 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: 0.0 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: -0.02 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LJ9, Strand ID: A Detail

Heteronucl. NOE

19 NOE values in 1 lists
Value type relative intensities, Field strength (¹H) 800 MHz, Temperature 293 K, pH 7 Detail

Release date

2012-04-22

Citation

Conformational selection and folding-upon-binding of intrinsically disordered protein CP12 regulate photosynthetic enzymes assembly
Fermani, S., Trivelli, X., Sparla, F., Thumiger, A., Calvaresi, M., Marri, L., Falini, G., Zerbetto, F., Trost, P.
J. Biol. Chem. (2012), 287, 21372-21383, PubMed 22514274 , DOI 10.1074/jbc.M112.350355 , Abstract

Related entities 1. CP12 protein, : 1 : 2 : 20 entities Detail

Experiments performed 18 experiments Detail

1 2D 1H-15N HSQC

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

2 2D 1H-13C HSQC

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

3 2D 1H-1H TOCSY

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

4 2D 1H-1H NOESY

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

5 3D CBCA(CO)NH

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

6 3D C(CO)NH

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

7 3D HNCO

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

8 3D HNCA

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

9 3D HNCACB

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

10 3D HBHA(CO)NH

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

11 3D HN(CO)CA

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

12 3D H(CCO)NH

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

13 3D 1H-15N NOESY

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

14 3D 1 15N TOCSY

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

15 2D 1H-1H TOCSY

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

16 2D 1H-1H NOESY

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

17 HETERONUCLEAR NOE 15N

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

18 HBHANH

Sample #1

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7

#	Name	Isotope labeling	Concentration
1	CP12-2	[U-13C; U-15N]	1 mM
2	D2O	[U-2H]	5 %
3	TSP	natural abundance	0.1-0.2 mM
4	H2O	natural abundance	95 %
5	potassium phosphate	natural abundance	25 mM
6	sodium azide	natural abundance	0.05 % w/v

Sample #2

Solvent system 95% H2O/5% D2O, Temperature 293 K, pH 7, Details U-15N] ENTITY, 5 % [U-2H] D2O, 0.1-0.2 MM TSP, 95 H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/ D2O

#	Name	Isotope labeling	Concentration
7	CP12-2	[U-15N]	1 mM
8	D2O	[U-2H]	5 %
9	TSP	natural abundance	0.1-0.2 mM
10	H2O	natural abundance	95 %
11	potassium phosphate	natural abundance	25 mM
12	sodium azide	natural abundance	0.05 % w/v

Sample #3

#	Name	Isotope labeling	Concentration
13	CP12-2	natural abundance	1 mM
14	D2O	[U-2H]	5 %
15	TSP	natural abundance	0.1-0.2 mM
16	H2O	natural abundance	95 %
17	potassium phosphate	natural abundance	25 mM
18	sodium azide	natural abundance	0.05 % w/v

Sample #4

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 5 % [U-2H] D2 0.1-0.2 MM TSP, 95 % H2O, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZIDE, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	CP12-2	natural abundance	1 mM
20	D2O	[U-2H]	100 %
21	TSP	natural abundance	0.1-0.2 mM
22	potassium phosphate	natural abundance	25 mM
23	sodium azide	natural abundance	0.05 % w/v

Sample #5

Solvent system 100% D2O, Temperature 293 K, pH 7, Details 1 MM ENTITY, 100 % [U-2H] D2O, 0. 0.2 MM TSP, 25 MM POTASSIUM PHOSPHATE, 0.05 W/V SODIUM AZID 100% D2O

#	Name	Isotope labeling	Concentration
24	CP12-2	[U-100% 13C; U-100% 15N]	1 mM
25	D2O	[U-2H]	100 %
26	TSP	natural abundance	0.1-0.2 mM
27	potassium phosphate	natural abundance	25 mM
28	sodium azide	natural abundance	0.05 % w/v

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17926_2lj9.nef
Input source #2: Coordindates	2lj9.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:64:CYS:SG	A:73:CYS:SG	oxidized, CA 55.23, CB 36.57 ppm	oxidized, CA 55.37, CB 39.61 ppm	2.037

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--------60--------70--------
MGSSHHHHHHSSGLVPRGSHMAAPEGGISDVVEKSIKEAQETCAGDPVSGECVAAWDEVEELSAAASHARDKKKADGSDPLEEYCKDNPETNECRTYDN
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGSSHHHHHHSSGLVPRGSHMAAPEGGISDVVEKSIKEAQETCAGDPVSGECVAAWDEVEELSAAASHARDKKKADGSDPLEEYCKDNPETNECRTYDN
--------10--------20--------30--------40--------50--------60--------70--------80--------90---------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	99	0	0	100.0

Content subtype: combined_17926_2lj9.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	494		59.6 (chain: A, length: 99)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	227 (1)	noe	22.2 (chain: A, length: 99)
2	Distance restraints	CNS/XPLOR_distance_constraints_5	Warning	2 (1)	hbond	4.0 (chain: A, length: 99)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	Warning	34 (34)	.	19.2 (chain: A, length: 99)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 99, Sequence coverage: 59.6%
- Total number of assignments
  - ¹H chemical shifts: 254
  - ¹³C chemical shifts: 187
  - ¹⁵N chemical shifts: 53
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- 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

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 99, Sequence coverage: 22.2%
- Total number of restraints: 223
- Weight of restraints: 1.0 (223)
- Potential type of restraints: square-well-parabolic (223)
- Range of distance target values: 2.25, 4.75 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_5
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 99, Sequence coverage: 4.0%
  - Total number of restraints: 2
  - Weight of restraints: 1.0 (2)
  - Potential type of restraints: square-well-parabolic (2)
  - Range of distance target values: 2.0, 2.0 (Å)
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 99, Sequence coverage: 19.2%
- Total number of restraints: 34
- Total number of restraints per polymer type: 34
- Weight of restraints: 1.0 (34)
- Potential type of restraints: square-well-parabolic (34)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue

Keywords CP12, HELIX, Intrinsically disordered protein, PROTEIN BINDING

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
19	GLN	CD	180.3
49	ARG	CZ	175.12
67	ASN	CG	178.17
71	ASN	CG	176.24
78	ASN	CG	178.23

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	534	254	47.6
¹³C chemical shifts	399	182	45.6
¹⁵N chemical shifts	102	53	52.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	201	101	50.2
¹³C chemical shifts	198	105	53.0
¹⁵N chemical shifts	94	46	48.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	333	153	45.9
¹³C chemical shifts	201	77	38.3
¹⁵N chemical shifts	8	7	87.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	30	14	46.7
¹³C chemical shifts	29	0	0.0
¹⁵N chemical shifts	1	1	100.0

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Found 1 Document (0.989 seconds)

BMRB: 17926

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. CP12 protein, : 1 : 2 : 20 entities Detail

Experiments performed 18 experiments Detail

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