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BMRB: 19107

2M64

1H, 13C and 15N Chemical Shift Assignments for Phl p 5a

Authors

Goebl, C., Focke, M., Schrank, E., Madl, T., Kosol, S., Madritsch, C., Flicker, S., Valenta, R., Zangger, K., Tjandra, N.

Assembly

Phl p 5a

Entity

1. Phl p 5a (polymer), 231 monomers, 23742.67 Da Detail

PAGKATTEEQ KLIEKINAGF KAALAAAAGV QPADKYRTFV ATFGAASNKA FAEGLSGEPK GAAESSSKAA LTSKLDAAYK LAYKTAEGAT PEAKYDAYVA TLSEALRIIA GTLEVHAVKP AAEEVKVIPA GELQVIEKVD AAFKVAATAA NAAPANDKFT VFEAAFNDAI KASTGGAYES YKFIPALEAA VKQAYAATVA TAPEVKYTVF ETALKKAITA MSEAQKAAKP A

Formula weight

23742.67 Da

Source organism

Phleum pratense

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.1 %, Completeness: 92.7 %, Completeness (bb): 97.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.7 % (2331 of 2515)	91.2 % (1167 of 1279)	94.0 % (945 of 1005)	94.8 % (219 of 231)
Backbone	97.4 % (1331 of 1366)	97.6 % (453 of 464)	96.9 % (660 of 681)	98.6 % (218 of 221)
Sidechain	88.8 % (1215 of 1368)	87.6 % (714 of 815)	92.1 % (500 of 543)	10.0 % (1 of 10)
Aromatic	83.0 % (146 of 176)	84.1 % (74 of 88)	81.8 % (72 of 88)
Methyl	97.7 % (295 of 302)	98.0 % (148 of 151)	97.4 % (147 of 151)

1. entity

Show sample condition

Sample #1

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 297 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	Phl	natural abundance	0.0 mM
2	D2O	natural abundance	7 %
3	H2O	natural abundance	93 %

Sample #2

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 297 K, pH 6.5

#	Name	Isotope labeling	Concentration
4	Phl	natural abundance	0.0 mM
5	D2O	natural abundance	7 %
6	H2O	natural abundance	93 %

Sample #3

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 297 K, pH 6.5

#	Name	Isotope labeling	Concentration
7	Phl	natural abundance	0.0 mM
8	D2O	natural abundance	7 %
9	H2O	natural abundance	93 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.772925 ppm	internal	indirect	0.2514495
¹H	water	protons	4.772925 ppm	internal	indirect	1.0
¹⁵N	water	protons	4.772925 ppm	internal	indirect	0.1013291

Referencing offset: -0.14 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.772925 ppm	internal	indirect	0.2514495
¹H	water	protons	4.772925 ppm	internal	indirect	1.0
¹⁵N	water	protons	4.772925 ppm	internal	indirect	0.1013291

Referencing offset: -0.14 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.772925 ppm	internal	indirect	0.2514495
¹H	water	protons	4.772925 ppm	internal	indirect	1.0
¹⁵N	water	protons	4.772925 ppm	internal	indirect	0.1013291

Referencing offset: 0.06 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.772925 ppm	internal	indirect	0.2514495
¹H	water	protons	4.772925 ppm	internal	indirect	1.0
¹⁵N	water	protons	4.772925 ppm	internal	indirect	0.1013291

Referencing offset: -0.37 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2M64, Strand ID: A Detail

Release date

2014-03-23

Citation

Principles of efficient IgE cross-linking by allergens derived by the Structure of the Major Grass Pollen Allergen Phl p 5a
Goebl, C., Focke, M., Schrank, E., Madl, T., Kosol, S., Madritsch, C., Flicker, S., Valenta, R., Zangger, K., Tjandra, N.
Not known

Related entities 1. Phl p 5a, : 1 : 10 entities Detail

Experiments performed 7 experiments Detail

NMR combined restraints 2 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts	combined_19107_2m64.nef
Input source #2: Coordindates	2m64.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	Error

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

----60--------70--------80--------90-------100-------110-------120-------130-------140-------150----
PAGKATTEEQKLIEKINAGFKAALAAAAGVQPADKYRTFVATFGAASNKAFAEGLSGEPKGAAESSSKAALTSKLDAAYKLAYKTAEGATPEAKYDAYVA
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PAGKATTEEQKLIEKINAGFKAALAAAAGVQPADKYRTFVATFGAASNKAFAEGLSGEPKGAAESSSKAALTSKLDAAYKLAYKTAEGATPEAKYDAYVA
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

---160-------170-------180-------190-------200-------210-------220-------230-------240-------250----
TLSEALRIIAGTLEVHAVKPAAEEVKVIPAGELQVIEKVDAAFKVAATAANAAPANDKFTVFEAAFNDAIKASTGGAYESYKFIPALEAAVKQAYAATVA
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
TLSEALRIIAGTLEVHAVKPAAEEVKVIPAGELQVIEKVDAAFKVAATAANAAPANDKFTVFEAAFNDAIKASTGGAYESYKFIPALEAAVKQAYAATVA
-------110-------120-------130-------140-------150-------160-------170-------180-------190-------200

---260-------270-------280-----
TAPEVKYTVFETALKKAITAMSEAQKAAKPA
|||||||||||||||||||||||||||||||
TAPEVKYTVFETALKKAITAMSEAQKAAKPA
-------210-------220-------230-

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	231	0	0	100.0

Content subtype: combined_19107_2m64.nef

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	2293		99.1 (chain: A, length: 231)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 231, Sequence coverage: 99.1%
- Total number of assignments
  - ¹H chemical shifts: 1140
  - ¹³C chemical shifts: 936
  - ¹⁵N chemical shifts: 217
- Completeness of assignments
  - Entity_assemble_ID: A
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1279	1140	89.1
¹³C chemical shifts	1005	936	93.1
¹⁵N chemical shifts	233	217	93.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	464	451	97.2
¹³C chemical shifts	462	441	95.5
¹⁵N chemical shifts	221	217	98.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	815	689	84.5
¹³C chemical shifts	543	495	91.2
¹⁵N chemical shifts	12	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	152	148	97.4
¹³C chemical shifts	152	146	96.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	88	72	81.8
¹³C chemical shifts	88	72	81.8

Keywords Protein

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Found 1 Document (0.612 seconds)

BMRB: 19107

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Phl p 5a, : 1 : 10 entities Detail

Experiments performed 7 experiments Detail

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NMR combined restraints 2 contents Detail