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BMRB: 16186

2KFP

Solution NMR structure of PSPTO_3016 from Pseudomonas syringae. Northeast Structural Genomics Consortium target PsR293.

Authors

Feldmann, E.A., Ramelot, T.A., Zhao, L., Hamilton, K., Ciccosanti, C., Xiao, R., Nair, R., Everett, J.K., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Kennedy, M.A.

Assembly

PSPTO 3016

Entity

1. PSPTO 3016 (polymer, Thiol state: not present), 125 monomers, 14801.66 Da Detail

MNRQQFIDYA QKKYDTKPDH PWEKFPDYAV FRHSDNDKWY ALLMDIPAEK IGINGDKRVD VIDLKVQPEL VGSLRKKPGI YPAYHMNKEH WITVLLNGPL GAKEIHSLIE DSFQLTRLEH HHHHH

Formula weight

14801.66 Da

Source organism

Pseudomonas syringae

Exptl. method

solution NMR

Refine. method

simulated annealing, simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.8 %, Completeness: 92.2 %, Completeness (bb): 93.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.2 % (1427 of 1547)	92.9 % (754 of 812)	91.4 % (553 of 605)	92.3 % (120 of 130)
Backbone	93.3 % (685 of 734)	93.5 % (232 of 248)	93.8 % (346 of 369)	91.5 % (107 of 117)
Sidechain	91.8 % (856 of 932)	92.6 % (522 of 564)	90.4 % (321 of 355)	100.0 % (13 of 13)
Aromatic	69.6 % (117 of 168)	71.4 % (60 of 84)	66.7 % (54 of 81)	100.0 % (3 of 3)
Methyl	98.4 % (120 of 122)	96.7 % (59 of 61)	100.0 % (61 of 61)

1. PSPTO 3016

MNRQQFIDYA QKKYDTKPDH PWEKFPDYAV FRHSDNDKWY ALLMDIPAEK IGINGDKRVD VIDLKVQPEL VGSLRKKPGI YPAYHMNKEH WITVLLNGPL GAKEIHSLIE DSFQLTRLEH HHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
10	entity	[U-5% 13C; U-100% 15N]	1.1 (±0.1) mM
11	ammonium acetate	natural abundance	20 (±0.1) mM
12	sodium chloride	natural abundance	100 (±5.0) mM
13	DTT	natural abundance	10 (±0.5) mM
14	calcium chloride	natural abundance	5 (±0.2) mM
15	sodium azide	natural abundance	0.02 (±0.001) %
16	DSS	natural abundance	50 (±2.5) uM
17	H2O	natural abundance	90 %
18	D2O	natural abundance	10 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	entity	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
20	ammonium acetate	natural abundance	20 (±0.1) mM
21	sodium chloride	natural abundance	100 (±5.0) mM
22	DTT	natural abundance	10 (±0.5) mM
23	calcium chloride	natural abundance	5 (±0.2) mM
24	sodium azide	natural abundance	0.02 (±0.001) %
25	DSS	natural abundance	50 (±2.5) uM
26	D2O	natural abundance	100 %

LACS Plot; CA

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

Referencing offset: 0.05 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: 0.05 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: -0.02 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: 0.2 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2009-03-04

Citation

Solution NMR structure of PSPTO_3016 from Pseudomonas syringae. Northeast Structural Genomics Consortium target PsR293
Feldmann, E.A., Ramelot, T.A., Zhao, L., Hamilton, K., Ciccosanti, C., Xiao, R., Nair, R., Everett, J.K., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Kennedy, M.A.
Not known

Related entities 1. PSPTO 3016, : 1 : 1 : 4 entities Detail

Experiments performed 22 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

2 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

3 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
10	entity	[U-5% 13C; U-100% 15N]	1.1 (±0.1) mM
11	ammonium acetate	natural abundance	20 (±0.1) mM
12	sodium chloride	natural abundance	100 (±5.0) mM
13	DTT	natural abundance	10 (±0.5) mM
14	calcium chloride	natural abundance	5 (±0.2) mM
15	sodium azide	natural abundance	0.02 (±0.001) %
16	DSS	natural abundance	50 (±2.5) uM
17	H2O	natural abundance	90 %
18	D2O	natural abundance	10 %

4 2D 1H-15N HSQC (swN)

Instrument

Varian INOVA - 600 MHz cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

5 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

6 3D 1H-13C NOESY (aliph)

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

7 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

8 4D CC NOESY

Instrument

Varian INOVA - 600 MHz cold probe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
19	entity	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
20	ammonium acetate	natural abundance	20 (±0.1) mM
21	sodium chloride	natural abundance	100 (±5.0) mM
22	DTT	natural abundance	10 (±0.5) mM
23	calcium chloride	natural abundance	5 (±0.2) mM
24	sodium azide	natural abundance	0.02 (±0.001) %
25	DSS	natural abundance	50 (±2.5) uM
26	D2O	natural abundance	100 %

9 3D HNCO

Instrument

Varian INOVA - 600 MHz cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

10 3D HNCA

Instrument

Varian INOVA - 600 MHz cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

11 3D HNCACB

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

12 3D CBCA(CO)NH

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

13 3D HBHA(CO)NH

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

14 3D H(C)CH-TOCSY

Instrument

Varian INOVA - 600 MHz cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

15 3D (H)CCH-TOCSY

Instrument

Varian INOVA - 600 MHz cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

16 3D CBCA(CO)NH

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

17 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

18 3D HN(CO)CA

Instrument

Varian INOVA - 600 MHz cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

19 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

20 3D H(C)CH COSY

Instrument

Varian INOVA - 600 MHz cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

21 2D 1H-15N HSQC (NH2 only)

Instrument

Varian INOVA - 600 MHz cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

22 3D 1H-13C NOESY (arom)

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±0.1) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	DTT	natural abundance	10 (±0.5) mM
5	calcium chloride	natural abundance	5 (±0.2) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	DSS	natural abundance	50 (±2.5) uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16186_2kfp.nef
Input source #2: Coordindates	2kfp.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--------60--------70--------80--------90-------100
MNRQQFIDYAQKKYDTKPDHPWEKFPDYAVFRHSDNDKWYALLMDIPAEKIGINGDKRVDVIDLKVQPELVGSLRKKPGIYPAYHMNKEHWITVLLNGPL
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MNRQQFIDYAQKKYDTKPDHPWEKFPDYAVFRHSDNDKWYALLMDIPAEKIGINGDKRVDVIDLKVQPELVGSLRKKPGIYPAYHMNKEHWITVLLNGPL

-------110-------120-----
GAKEIHSLIEDSFQLTRLEHHHHHH
|||||||||||||||||||||||||
GAKEIHSLIEDSFQLTRLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	125	0	0	100.0

Content subtype: combined_16186_2kfp.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1443		96.8 (chain: A, length: 125)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	2615 (1)	noe	96.0 (chain: A, length: 125)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	80 (1)	hbond	44.8 (chain: A, length: 125)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	172 (172)	.	81.6 (chain: A, length: 125)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 125, Sequence coverage: 96.8%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MNRQQFIDYAQKKYDTKPDHPWEKFPDYAVFRHSDNDKWYALLMDIPAEKIGINGDKRVDVIDLKVQPELVGSLRKKPGIYPAYHMNKEHWITVLLNGPL
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||  ||||||||||||||
MNRQQFIDYAQKKYDTKPDHPWEKFPDYAVFRHSDNDKWYALLMDIPAEKIGINGDKRVDVI.LKVQPELVGSLRKKPGIYPAY..NKEHWITVLLNGPL
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-------110-------120-----
GAKEIHSLIEDSFQLTRLEHHHHHH
|||||||||||||||||||||||| 
GAKEIHSLIEDSFQLTRLEHHHHH 
-------110-------120----

Total number of assignments
- ¹H chemical shifts: 758
- ¹³C chemical shifts: 561
- ¹⁵N chemical shifts: 124

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
2	ASN	CG	175.4
3	ARG	CZ	159.8
4	GLN	CD	180.4
5	GLN	CD	180.5
11	GLN	CD	179.7
16	THR	HG1	6.25
32	ARG	CZ	159.6
36	ASN	CG	175.9
54	ASN	CG	176.7
58	ARG	CZ	160.2
67	GLN	CD	180.2
75	ARG	CZ	159.7
87	ASN	CG	176.7
90	HIS	HD1	7.35
93	THR	HG1	4.8
114	GLN	CD	180.2
116	THR	HG1	5.35
117	ARG	CZ	159.7

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	812	754	92.9
¹³C chemical shifts	605	547	90.4
¹⁵N chemical shifts	135	124	91.9

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	248	233	94.0
¹³C chemical shifts	250	230	92.0
¹⁵N chemical shifts	117	106	90.6

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	564	521	92.4
¹³C chemical shifts	355	317	89.3
¹⁵N chemical shifts	18	18	100.0

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	64	63	98.4
¹³C chemical shifts	64	62	96.9

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	84	54	64.3
¹³C chemical shifts	81	50	61.7
¹⁵N chemical shifts	3	3	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: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 125, Sequence coverage: 96.0%
- Total number of restraints: 2609
- Weight of restraints: 1.0 (2609)
- Potential type of restraints: square-well-parabolic (2609)
- Range of distance target values: 2.29, 4.06 (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_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 125, Sequence coverage: 44.8%
  - Total number of restraints: 80
  - Weight of restraints: 1.0 (80)
  - Potential type of restraints: square-well-parabolic (80)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 125, Sequence coverage: 81.6%
- Total number of restraints: 172
- Total number of restraints per polymer type: 172
- Weight of restraints: 1.0 (172)
- Potential type of restraints: square-well-parabolic (172)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords alpha, beta, double-wing

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Related entities 1. PSPTO 3016, : 1 : 1 : 4 entities Detail

Experiments performed 22 experiments Detail

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NMR combined restraints 5 contents Detail