1H, 13C, 15N chemical shifts assignments of streptomyces virginiae VirA acp5b
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 VAGRAAPVSolvent 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 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Bruker AMX - 600 MHz
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 % |
Bruker AMX - 600 MHz
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 % |
Bruker AMX - 600 MHz
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 % |
Bruker AMX - 600 MHz
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 % |
Bruker AMX - 600 MHz
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 % |
Bruker AMX - 600 MHz
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 % |
Bruker AMX - 600 MHz
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 % |
Bruker AMX - 600 MHz
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 % |
Bruker AMX - 600 MHz
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 % |
Bruker AMX - 600 MHz
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 % |
Bruker AMX - 600 MHz
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 % |
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
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
----------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
Assigned chemical shifts
----------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----- .................................................................................................... --200-------210-------220-------230-------240-------250-------260-------270-------280-------290----- .................................................................................................... --300-------310-------320-------330-------340-------350-------360-------370-------380-------390----- .................................................................................................... --400-------410-------420-------430-------440-------450-------460-------470-------480-------490----- .................................................................................................... --500-------510-------520-------530-------540-------550-------560-------570-------580-------590----- .................................................................................................... --600-------610-------620-------630-------640-------650-------660-------670-------680-------690----- .................................................................................................... --700-------710-------720-------730-------740-------750-------760-------770-------780-------790----- .................................................................................................... --800-------810-------820-------830-------840-------850-------860-------870-------880-------890----- .................................................................................................... --900-------910-------920-------930-------940-------950-------960-------970-------980-------990----- .................................................................................................... -1000------1010------1020------1030------1040------1050------1060------1070------1080------1090----- .................................................................................................... -1100------1110------1120------1130------1140------1150------1160------1170------1180------1190----- .................................................................................................... -1200------1210------1220------1230------1240------1250------1260------1270------1280------1290----- .................................................................................................... -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----- .................................................................................................... -1700------1710------1720------1730------1740------1750------1760------1770------1780------1790----- .................................................................................................... -1800------1810------1820------1830------1840------1850------1860------1870------1880------1890----- .................................................................................................... -1900------1910------1920------1930------1940------1950------1960------1970------1980------1990----- .................................................................................................... -2000------2010------2020------2030------2040------2050------2060------2070------2080------2090----- .................................................................................................... -2100------2110------2120------2130------2140------2150------2160------2170------2180------2190----- .................................................................................................... -2200------2210------2220------2230------2240------2250------2260------2270------2280------2290----- .................................................................................................... -2300------2310------2320------2330------2340------2350------2360------2370------2380------2390----- .................................................................................................... -2400------2410------2420------2430------2440------2450------2460------2470------2480------2490----- .................................................................................................... -2500------2510------2520------2530------2540------2550------2560------2570------2580------2590----- .................................................................................................... -2600------2610------2620------2630------2640------2650------2660------2670------2680------2690----- .................................................................................................... -2700------2710------2720------2730------2740------2750------2760------2770------2780------2790----- .................................................................................................... -2800------2810------2820------2830------2840------2850------2860------2870------2880------2890----- .................................................................................................... -2900------2910------2920------2930------2940------2950------2960------2970------2980------2990----- .................................................................................................... -3000------3010------3020------3030------3040------3050------3060------3070------3080------3090----- .................................................................................................... -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----- .................................................................................................... -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----- .................................................................................................... -4500------4510------4520------4530------4540------4550------4560------4570------4580------4590----- .................................................................................................... -4600------4610------4620------4630------4640------4650------4660------4670------4680------4690----- .................................................................................................... -4700------4710------4720------4730------4740------4750------4760------4770------4780------4790----- .................................................................................................... -4800------4810------4820------4830------4840------4850------4860------4870------4880------4890----- .................................................................................................... -4900------4910------4920------4930------4940------4950------4960------4970------4980------4990----- .................................................................................................... -5000------5010------5020------5030------5040------5050------5060------5070------5080------5090----- .................................................................................................... -5100------5110------5120------5130------5140------5150------5160------5170------5180------5190----- .................................................................................................... -5200------5210------5220------5230------5240------5250------5260------5270------5280------5290----- .................................................................................................... -5300------5310------5320------5330------5340------5350------5360------5370------5380------5390----- .................................................................................................... -5400------5410------5420------5430------5440------5450------5460------5470------5480------5490----- .................................................................................................... -5500------5510------5520------5530------5540------5550------5560------5570------5580------5590----- .................................................................................................... -5600------5610------5620------5630------5640------5650------5660------5670------5680------5690----- .................................................................................................... -5700------5710------5720------5730------5740------5750------5760------5770------5780------5790----- .................................................................................................... -5800------5810------5820------5830------5840------5850------5860------5870------5880------5890----- .................................................................................................... -5900------5910------5920------5930------5940------5950------5960------5970------5980------5990----- .................................................................................................... -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----- .................................................................................................... -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----
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
6897 | HIS | ND1 | 173.813 |
6897 | HIS | NE2 | 214.864 |
6906 | HIS | ND1 | 173.954 |
6906 | HIS | NE2 | 226.759 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 477 | 473 | 99.2 |
13C chemical shifts | 377 | 357 | 94.7 |
15N chemical shifts | 90 | 89 | 98.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 178 | 175 | 98.3 |
13C chemical shifts | 176 | 168 | 95.5 |
15N chemical shifts | 82 | 81 | 98.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 299 | 298 | 99.7 |
13C chemical shifts | 201 | 189 | 94.0 |
15N chemical shifts | 8 | 8 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 59 | 59 | 100.0 |
13C chemical shifts | 59 | 59 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 31 | 30 | 96.8 |
13C chemical shifts | 31 | 19 | 61.3 |
Distance restraints
----------6840------6850------6860------6870------6880------6890------6900------6910---- GPGSAVAVDPAPVARALREELARTLYCEPGDIDDEASFNTLGLDSILGVEFVAFVNQTYGLDEKAGILYDHPSLAALSRHVAGRAAPV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....AVAVDPAPVARALREELARTLYCEPGDIDDEASFNTLGLDSILGVEFVAFVNQTYGLDEKAGILYDHPSLAALSRHVAGRAAPV ---6830---6840------6850------6860------6870------6880------6890------6900------6910----