BMRB: 16891

Backbone 1H, 13C and 15N Chemical Shift Assignments for the free alpha chain of human haemoglobin

Authors

Gell, D.A.

Assembly

alpha haemoglobin in monomer-dimer equilibrium

Entity

1. HBA1 (polymer, Thiol state: all free), 141 monomers, 15126.15 × 2 Da Detail

VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R

2. HEM (non-polymer), 616.487 × 2 Da

Total weight

31485.275 Da

Max. entity weight

15126.15 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 89.4 %, Completeness: 35.1 %, Completeness (bb): 58.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	35.1 % (555 of 1583)	22.9 % (184 of 804)	39.6 % (253 of 639)	84.3 % (118 of 140)
Backbone	58.3 % (485 of 832)	47.5 % (134 of 282)	56.0 % (233 of 416)	88.1 % (118 of 134)
Sidechain	20.0 % (177 of 885)	9.8 % (51 of 522)	35.3 % (126 of 357)	0.0 % (0 of 6)
Aromatic	6.8 % (10 of 146)	6.8 % (5 of 73)	6.9 % (5 of 72)	0.0 % (0 of 1)
Methyl	17.9 % (33 of 184)	9.8 % (9 of 92)	26.1 % (24 of 92)

1. HBA1

VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	HBA1	[U-98% 13C; U-98% 15N]		0.6 ~ 0.9 mM
2	haem	natural abundance		0.6 ~ 0.9 mM
3	DSS	natural abundance		40 uM

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LACS Plot; CA

Referencing offset: -0.08 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	external	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	external	indirect	0.1013291

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LACS Plot; CB

Referencing offset: -0.08 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	external	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	external	indirect	0.1013291

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Release date

2010-04-25

Citation

NMR reveals hydrogen bonds between oxygen and distal histidines in oxyhemoglobin
Dickson, C.F., KrishnaKumar, K., Mackay, J.P., Gell, D.A.
Proc. Natl. Acad. Sci. U. S. A. (2000), 97, 10354-10358, PubMed 10962034 , DOI 10.1073/pnas.190254697 , Abstract

Related entities 1. HBA1, : 1 : 101 : 1 : 6 : 150 entities Detail

Interaction partners 1. HBA1, : 32 interactors Detail

Experiments performed 3 experiments Detail

Chemical shift validation 4 contents Detail