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BMRB: 19539

4CA3

1H, 13C, 15N chemical shifts assignments of streptomyces virginiae VirA acp5b

Authors

Davison, J., Dorival, J., Rabeharindranto, M.HERY., Mazon, H., Chagot, B., Gruez, A., Weissman, K.J.

Assembly

acp5b

Entity

1. acp5b (polymer, Thiol state: all free), 88 monomers, 9209.195 Da Detail

GPGSAVAVDP APVARALREE LARTLYCEPG DIDDEASFNT LGLDSILGVE FVAFVNQTYG LDEKAGILYD HPSLAALSRH VAGRAAPV

Formula weight

9209.195 Da

Source organism

Streptomyces virginiae

Exptl. method

Refine. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.9 %, Completeness: 96.1 %, Completeness (bb): 96.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	96.1 % (902 of 939)	96.9 % (462 of 477)	94.4 % (356 of 377)	98.8 % (84 of 85)
Backbone	96.7 % (499 of 516)	96.1 % (171 of 178)	96.5 % (247 of 256)	98.8 % (81 of 82)
Sidechain	96.0 % (483 of 503)	97.3 % (291 of 299)	94.0 % (189 of 201)	100.0 % (3 of 3)
Aromatic	79.0 % (49 of 62)	96.8 % (30 of 31)	61.3 % (19 of 31)
Methyl	100.0 % (118 of 118)	100.0 % (59 of 59)	100.0 % (59 of 59)

1. acp5b

GPGSAVAVDP APVARALREE LARTLYCEPG DIDDEASFNT LGLDSILGVE FVAFVNQTYG LDEKAGILYD HPSLAALSRH VAGRAAPV

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	acp5b	[U-99% 13C; U-99% 15N]		1 mM
2	EDTA	natural abundance		1 mM
3	sodium phosphate	natural abundance		100 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

LACS Plot; CA

Referencing offset: 0.05 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: 0.05 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: 0.04 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: -0.35 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 4CA3, Strand ID: A Detail

Release date

2014-06-01

Citation

1H, 13C, 15N chemical shifts assignments of streptomyces virginiae VirA acp5b
Davison, J., Dorival, J., Rabeharindranto, M.HERY., Mazon, H., Chagot, B., Gruez, A., Weissman, K.J.
Not known

Related entities 1. acp5b, : 1 : 1 : 56 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	acp5b	[U-99% 13C; U-99% 15N]		1 mM
2	EDTA	natural abundance		1 mM
3	sodium phosphate	natural abundance		100 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

2 2D 1H-13C HSQC

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	acp5b	[U-99% 13C; U-99% 15N]		1 mM
2	EDTA	natural abundance		1 mM
3	sodium phosphate	natural abundance		100 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

3 2D 1H-1H TOCSY

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	acp5b	[U-99% 13C; U-99% 15N]		1 mM
2	EDTA	natural abundance		1 mM
3	sodium phosphate	natural abundance		100 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

4 2D 1H-1H NOESY

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	acp5b	[U-99% 13C; U-99% 15N]		1 mM
2	EDTA	natural abundance		1 mM
3	sodium phosphate	natural abundance		100 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

5 3D CBCA(CO)NH

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	acp5b	[U-99% 13C; U-99% 15N]		1 mM
2	EDTA	natural abundance		1 mM
3	sodium phosphate	natural abundance		100 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

6 3D HNCO

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	acp5b	[U-99% 13C; U-99% 15N]		1 mM
2	EDTA	natural abundance		1 mM
3	sodium phosphate	natural abundance		100 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

7 3D HNCACB

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	acp5b	[U-99% 13C; U-99% 15N]		1 mM
2	EDTA	natural abundance		1 mM
3	sodium phosphate	natural abundance		100 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

8 3D HCCH-TOCSY

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	acp5b	[U-99% 13C; U-99% 15N]		1 mM
2	EDTA	natural abundance		1 mM
3	sodium phosphate	natural abundance		100 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

9 3D HNHA

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	acp5b	[U-99% 13C; U-99% 15N]		1 mM
2	EDTA	natural abundance		1 mM
3	sodium phosphate	natural abundance		100 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

10 3D 1H-15N NOESY

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	acp5b	[U-99% 13C; U-99% 15N]		1 mM
2	EDTA	natural abundance		1 mM
3	sodium phosphate	natural abundance		100 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

11 3D 1H-13C NOESY

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	acp5b	[U-99% 13C; U-99% 15N]		1 mM
2	EDTA	natural abundance		1 mM
3	sodium phosphate	natural abundance		100 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_19539_4ca3.nef
Input source #2: Coordindates	4ca3.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

----------6840------6850------6860------6870------6880------6890------6900------6910----
GPGSAVAVDPAPVARALREELARTLYCEPGDIDDEASFNTLGLDSILGVEFVAFVNQTYGLDEKAGILYDHPSLAALSRHVAGRAAPV
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GPGSAVAVDPAPVARALREELARTLYCEPGDIDDEASFNTLGLDSILGVEFVAFVNQTYGLDEKAGILYDHPSLAALSRHVAGRAAPV
--------10--------20--------30--------40--------50--------60--------70--------80--------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	88	0	0	100.0

Content subtype: combined_19539_4ca3.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	923		98.9 (chain: A, length: 88)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	2362 (1)	noe	95.5 (chain: A, length: 88)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 88, Sequence coverage: 98.9%

----------6840------6850------6860------6870------6880------6890------6900------6910----            
GPGSAVAVDPAPVARALREELARTLYCEPGDIDDEASFNTLGLDSILGVEFVAFVNQTYGLDEKAGILYDHPSLAALSRHVAGRAAPV            
 |||                                                                                                
.PGS................................................................................................
-------------10--------20--------30--------40--------50--------60--------70--------80--------90-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
--100-------110-------120-------130-------140-------150-------160-------170-------180-------190-----

                                                                                                    
                                                                                                    
                                                                                                    
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--200-------210-------220-------230-------240-------250-------260-------270-------280-------290-----

                                                                                                    
                                                                                                    
                                                                                                    
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--300-------310-------320-------330-------340-------350-------360-------370-------380-------390-----

                                                                                                    
                                                                                                    
                                                                                                    
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--400-------410-------420-------430-------440-------450-------460-------470-------480-------490-----

                                                                                                    
                                                                                                    
                                                                                                    
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--500-------510-------520-------530-------540-------550-------560-------570-------580-------590-----

                                                                                                    
                                                                                                    
                                                                                                    
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--600-------610-------620-------630-------640-------650-------660-------670-------680-------690-----

                                                                                                    
                                                                                                    
                                                                                                    
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--700-------710-------720-------730-------740-------750-------760-------770-------780-------790-----

                                                                                                    
                                                                                                    
                                                                                                    
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--800-------810-------820-------830-------840-------850-------860-------870-------880-------890-----

                                                                                                    
                                                                                                    
                                                                                                    
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--900-------910-------920-------930-------940-------950-------960-------970-------980-------990-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-1000------1010------1020------1030------1040------1050------1060------1070------1080------1090-----

                                                                                                    
                                                                                                    
                                                                                                    
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-1100------1110------1120------1130------1140------1150------1160------1170------1180------1190-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-1200------1210------1220------1230------1240------1250------1260------1270------1280------1290-----

                                                                                                    
                                                                                                    
                                                                                                    
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-1300------1310------1320------1330------1340------1350------1360------1370------1380------1390-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-1400------1410------1420------1430------1440------1450------1460------1470------1480------1490-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-1500------1510------1520------1530------1540------1550------1560------1570------1580------1590-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-1600------1610------1620------1630------1640------1650------1660------1670------1680------1690-----

                                                                                                    
                                                                                                    
                                                                                                    
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-1700------1710------1720------1730------1740------1750------1760------1770------1780------1790-----

                                                                                                    
                                                                                                    
                                                                                                    
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-1800------1810------1820------1830------1840------1850------1860------1870------1880------1890-----

                                                                                                    
                                                                                                    
                                                                                                    
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-1900------1910------1920------1930------1940------1950------1960------1970------1980------1990-----

                                                                                                    
                                                                                                    
                                                                                                    
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-2000------2010------2020------2030------2040------2050------2060------2070------2080------2090-----

                                                                                                    
                                                                                                    
                                                                                                    
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-2100------2110------2120------2130------2140------2150------2160------2170------2180------2190-----

                                                                                                    
                                                                                                    
                                                                                                    
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-2200------2210------2220------2230------2240------2250------2260------2270------2280------2290-----

                                                                                                    
                                                                                                    
                                                                                                    
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-2300------2310------2320------2330------2340------2350------2360------2370------2380------2390-----

                                                                                                    
                                                                                                    
                                                                                                    
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-2400------2410------2420------2430------2440------2450------2460------2470------2480------2490-----

                                                                                                    
                                                                                                    
                                                                                                    
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-2500------2510------2520------2530------2540------2550------2560------2570------2580------2590-----

                                                                                                    
                                                                                                    
                                                                                                    
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-2600------2610------2620------2630------2640------2650------2660------2670------2680------2690-----

                                                                                                    
                                                                                                    
                                                                                                    
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-2700------2710------2720------2730------2740------2750------2760------2770------2780------2790-----

                                                                                                    
                                                                                                    
                                                                                                    
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-2800------2810------2820------2830------2840------2850------2860------2870------2880------2890-----

                                                                                                    
                                                                                                    
                                                                                                    
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-2900------2910------2920------2930------2940------2950------2960------2970------2980------2990-----

                                                                                                    
                                                                                                    
                                                                                                    
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-3000------3010------3020------3030------3040------3050------3060------3070------3080------3090-----

                                                                                                    
                                                                                                    
                                                                                                    
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-3100------3110------3120------3130------3140------3150------3160------3170------3180------3190-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-3200------3210------3220------3230------3240------3250------3260------3270------3280------3290-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-3300------3310------3320------3330------3340------3350------3360------3370------3380------3390-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-3400------3410------3420------3430------3440------3450------3460------3470------3480------3490-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-3500------3510------3520------3530------3540------3550------3560------3570------3580------3590-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-3600------3610------3620------3630------3640------3650------3660------3670------3680------3690-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-3700------3710------3720------3730------3740------3750------3760------3770------3780------3790-----

                                                                                                    
                                                                                                    
                                                                                                    
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-3800------3810------3820------3830------3840------3850------3860------3870------3880------3890-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-3900------3910------3920------3930------3940------3950------3960------3970------3980------3990-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-4000------4010------4020------4030------4040------4050------4060------4070------4080------4090-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-4100------4110------4120------4130------4140------4150------4160------4170------4180------4190-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-4200------4210------4220------4230------4240------4250------4260------4270------4280------4290-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-4300------4310------4320------4330------4340------4350------4360------4370------4380------4390-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-4400------4410------4420------4430------4440------4450------4460------4470------4480------4490-----

                                                                                                    
                                                                                                    
                                                                                                    
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-4500------4510------4520------4530------4540------4550------4560------4570------4580------4590-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-4600------4610------4620------4630------4640------4650------4660------4670------4680------4690-----

                                                                                                    
                                                                                                    
                                                                                                    
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-4700------4710------4720------4730------4740------4750------4760------4770------4780------4790-----

                                                                                                    
                                                                                                    
                                                                                                    
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-4800------4810------4820------4830------4840------4850------4860------4870------4880------4890-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-4900------4910------4920------4930------4940------4950------4960------4970------4980------4990-----

                                                                                                    
                                                                                                    
                                                                                                    
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-5000------5010------5020------5030------5040------5050------5060------5070------5080------5090-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-5100------5110------5120------5130------5140------5150------5160------5170------5180------5190-----

                                                                                                    
                                                                                                    
                                                                                                    
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-5200------5210------5220------5230------5240------5250------5260------5270------5280------5290-----

                                                                                                    
                                                                                                    
                                                                                                    
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-5300------5310------5320------5330------5340------5350------5360------5370------5380------5390-----

                                                                                                    
                                                                                                    
                                                                                                    
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-5400------5410------5420------5430------5440------5450------5460------5470------5480------5490-----

                                                                                                    
                                                                                                    
                                                                                                    
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-5500------5510------5520------5530------5540------5550------5560------5570------5580------5590-----

                                                                                                    
                                                                                                    
                                                                                                    
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-5600------5610------5620------5630------5640------5650------5660------5670------5680------5690-----

                                                                                                    
                                                                                                    
                                                                                                    
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-5700------5710------5720------5730------5740------5750------5760------5770------5780------5790-----

                                                                                                    
                                                                                                    
                                                                                                    
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-5800------5810------5820------5830------5840------5850------5860------5870------5880------5890-----

                                                                                                    
                                                                                                    
                                                                                                    
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-5900------5910------5920------5930------5940------5950------5960------5970------5980------5990-----

                                                                                                    
                                                                                                    
                                                                                                    
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-6000------6010------6020------6030------6040------6050------6060------6070------6080------6090-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-6100------6110------6120------6130------6140------6150------6160------6170------6180------6190-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-6200------6210------6220------6230------6240------6250------6260------6270------6280------6290-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-6300------6310------6320------6330------6340------6350------6360------6370------6380------6390-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-6400------6410------6420------6430------6440------6450------6460------6470------6480------6490-----

                                                                                                    
                                                                                                    
                                                                                                    
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-6500------6510------6520------6530------6540------6550------6560------6570------6580------6590-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-6600------6610------6620------6630------6640------6650------6660------6670------6680------6690-----

                                                                                                    
                                                                                                    
                                                                                                    
....................................................................................................
-6700------6710------6720------6730------6740------6750------6760------6770------6780------6790-----

                                                                                                    
                                                                                                    
                                                                                                    
...................................AVAVDPAPVARALREELARTLYCEPGDIDDEASFNTLGLDSILGVEFVAFVNQTYGLDEKAGILY
-6800------6810------6820------6830------6840------6850------6860------6870------6880------6890-----

                   
                   
                   
DHPSLAALSRHVAGRAAPV
-6900------6910----

Total number of assignments
- ¹H chemical shifts: 473
- ¹³C chemical shifts: 357
- ¹⁵N chemical shifts: 93
Completeness of assignments
- Entity_assemble_ID: A
Redox state of CYS
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: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 88, Sequence coverage: 95.5%
- Total number of restraints: 2362
- Weight of restraints: 1.0 (2362)
- Potential type of restraints: upper-bound-parabolic (2362)
- Range of distance target values: 2.52, 5.78 (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

Keywords acyl carrier protein, polyketide synthase