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BMRB: 6683

7XGY

Backbone Resonance Assignments of Human Normal Adult Hemoglobin in the Deoxy Form

Authors

Sahu, S.C., Simplaceanu, V., Ho, N.T., Giovannelli, J.L., Ho, C.

Assembly

deoxy-Hb A

Entity

1. deoxy-Hb A alpha (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. deoxy-Hb A beta (polymer, Thiol state: all free), 146 monomers, 15867.00 × 2 Da Detail

VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH

3. HEM (non-polymer), 616.487 × 4 Da

Total weight

64452.25 Da

Max. entity weight

15867.0 Da

Source organism

Homo sapiens

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 89.9 %, Completeness: 37.3 %, Completeness (bb): 68.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	37.3 % (1214 of 3256)	16.2 % (268 of 1659)	54.9 % (718 of 1307)	78.6 % (228 of 290)
Backbone	68.9 % (1168 of 1694)	40.5 % (235 of 580)	83.9 % (706 of 841)	83.2 % (227 of 273)
Sidechain	15.1 % (277 of 1829)	3.1 % (33 of 1079)	33.2 % (243 of 733)	5.9 % (1 of 17)
Aromatic	0.6 % (2 of 310)	0.6 % (1 of 155)	0.0 % (0 of 152)	33.3 % (1 of 3)
Methyl	15.1 % (56 of 372)	6.5 % (12 of 186)	23.7 % (44 of 186)

1. deoxy-Hb A alpha

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

2. deoxy-Hb A beta

VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH

Show sample condition

Sample #1

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
1	alpha_chain	[U-13C; U-15N; U-2H]	2 mM
2	beta_chain		2 mM
3	heme		4 mM

Sample #2

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
4	alpha_chain		2 mM
5	beta_chain	[U-13C; U-15N; U-2H]	2 mM
6	heme		4 mM

Sample #3

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
7	alpha_chain	[U-15N; U-2H]	2 mM
8	beta_chain		2 mM
9	heme		4 mM

Sample #4

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
10	alpha_chain		2 mM
11	beta_chain	[U-15N; U-2H]	2 mM
12	heme		2 mM

LACS Plot; CA

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	H2O	protons	4.76 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	external	indirect	0.101329

Referencing offset: 0.79 ppm, Outliers: 1 Detail

LACS Plot; CB

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	H2O	protons	4.76 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	external	indirect	0.101329

Referencing offset: 0.79 ppm, Outliers: 1 Detail

LACS Plot; CO

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	H2O	protons	4.76 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	external	indirect	0.101329

Referencing offset: -0.96 ppm, Outliers: 1 Detail

Release date

2007-06-04

Citation

Backbone resonance assignment of human adult hemoglobin in the deoxy form
Sahu, S.C., Simplaceanu, V., Ho, N.T., Giovannelli, J.L., Ho, C.
J. Biomol. NMR (2006), 36 Suppl 1, 1-1, PubMed 16703421 , DOI 10.1007/s10858-005-2455-z , Abstract

Related entities 1. deoxy-Hb A alpha, : 2 : 1 : 6 : 150 entities Detail

Related entities 2. deoxy-Hb A beta, : 1 : 103 : 1 : 3 : 146 entities Detail

Interaction partners 1. deoxy-Hb A alpha, : 31 : 1 interactors Detail

More details for 32 interactors identified by 19 citations

Interaction partners 2. deoxy-Hb A beta, : 10 : 1 interactors Detail

More details for 11 interactors identified by 9 citations

Experiments performed 7 experiments Detail

1 (1H_15N)-TROSY_HSQC

Instrument

Model Bruker Avance_DRX (600 MHz) Details Bruker Avance DRX-600 spectrometer equipped with five RF channels using either room temperature or cryo probes

Sample #1

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
1	alpha_chain	[U-13C; U-15N; U-2H]	2 mM
2	beta_chain		2 mM
3	heme		4 mM

Sample #2

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
4	alpha_chain		2 mM
5	beta_chain	[U-13C; U-15N; U-2H]	2 mM
6	heme		4 mM

Sample #3

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
7	alpha_chain	[U-15N; U-2H]	2 mM
8	beta_chain		2 mM
9	heme		4 mM

Sample #4

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
10	alpha_chain		2 mM
11	beta_chain	[U-15N; U-2H]	2 mM
12	heme		2 mM

2 TROSY-HNCA

Instrument

Model Bruker Avance_DRX (600 MHz) Details Bruker Avance DRX-600 spectrometer equipped with five RF channels using either room temperature or cryo probes

Sample #1

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
1	alpha_chain	[U-13C; U-15N; U-2H]	2 mM
2	beta_chain		2 mM
3	heme		4 mM

Sample #2

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
4	alpha_chain		2 mM
5	beta_chain	[U-13C; U-15N; U-2H]	2 mM
6	heme		4 mM

Sample #3

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
7	alpha_chain	[U-15N; U-2H]	2 mM
8	beta_chain		2 mM
9	heme		4 mM

Sample #4

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
10	alpha_chain		2 mM
11	beta_chain	[U-15N; U-2H]	2 mM
12	heme		2 mM

3 TROSY-HNCOCA

Instrument

Model Bruker Avance_DRX (600 MHz) Details Bruker Avance DRX-600 spectrometer equipped with five RF channels using either room temperature or cryo probes

Sample #1

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
1	alpha_chain	[U-13C; U-15N; U-2H]	2 mM
2	beta_chain		2 mM
3	heme		4 mM

Sample #2

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
4	alpha_chain		2 mM
5	beta_chain	[U-13C; U-15N; U-2H]	2 mM
6	heme		4 mM

Sample #3

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
7	alpha_chain	[U-15N; U-2H]	2 mM
8	beta_chain		2 mM
9	heme		4 mM

Sample #4

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
10	alpha_chain		2 mM
11	beta_chain	[U-15N; U-2H]	2 mM
12	heme		2 mM

4 TROSY-HNCACB

Instrument

Model Bruker Avance_DRX (600 MHz) Details Bruker Avance DRX-600 spectrometer equipped with five RF channels using either room temperature or cryo probes

Sample #1

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
1	alpha_chain	[U-13C; U-15N; U-2H]	2 mM
2	beta_chain		2 mM
3	heme		4 mM

Sample #2

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
4	alpha_chain		2 mM
5	beta_chain	[U-13C; U-15N; U-2H]	2 mM
6	heme		4 mM

Sample #3

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
7	alpha_chain	[U-15N; U-2H]	2 mM
8	beta_chain		2 mM
9	heme		4 mM

Sample #4

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
10	alpha_chain		2 mM
11	beta_chain	[U-15N; U-2H]	2 mM
12	heme		2 mM

5 TROSY-HN(CO)CACB

Instrument

Model Bruker Avance_DRX (600 MHz) Details Bruker Avance DRX-600 spectrometer equipped with five RF channels using either room temperature or cryo probes

Sample #1

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
1	alpha_chain	[U-13C; U-15N; U-2H]	2 mM
2	beta_chain		2 mM
3	heme		4 mM

Sample #2

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
4	alpha_chain		2 mM
5	beta_chain	[U-13C; U-15N; U-2H]	2 mM
6	heme		4 mM

Sample #3

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
7	alpha_chain	[U-15N; U-2H]	2 mM
8	beta_chain		2 mM
9	heme		4 mM

Sample #4

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
10	alpha_chain		2 mM
11	beta_chain	[U-15N; U-2H]	2 mM
12	heme		2 mM

6 TROSY-HNCO

Instrument

Model Bruker Avance_DRX (600 MHz) Details Bruker Avance DRX-600 spectrometer equipped with five RF channels using either room temperature or cryo probes

Sample #1

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
1	alpha_chain	[U-13C; U-15N; U-2H]	2 mM
2	beta_chain		2 mM
3	heme		4 mM

Sample #2

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
4	alpha_chain		2 mM
5	beta_chain	[U-13C; U-15N; U-2H]	2 mM
6	heme		4 mM

Sample #3

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
7	alpha_chain	[U-15N; U-2H]	2 mM
8	beta_chain		2 mM
9	heme		4 mM

Sample #4

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
10	alpha_chain		2 mM
11	beta_chain	[U-15N; U-2H]	2 mM
12	heme		2 mM

7 3D HSQC-NOESY-TROSY

Instrument

Model Bruker Avance_DRX (600 MHz) Details Bruker Avance DRX-600 spectrometer equipped with five RF channels using either room temperature or cryo probes

Sample #1

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
1	alpha_chain	[U-13C; U-15N; U-2H]	2 mM
2	beta_chain		2 mM
3	heme		4 mM

Sample #2

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
4	alpha_chain		2 mM
5	beta_chain	[U-13C; U-15N; U-2H]	2 mM
6	heme		4 mM

Sample #3

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
7	alpha_chain	[U-15N; U-2H]	2 mM
8	beta_chain		2 mM
9	heme		4 mM

Sample #4

Temperature 302 (±0.2) K, pH 7 (±0.2)

#	Name	Isotope labeling	Concentration
10	alpha_chain		2 mM
11	beta_chain	[U-15N; U-2H]	2 mM
12	heme		2 mM

Chemical shift validation 5 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr6683_3.str
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

Content subtype: bmr6683_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	deoxy-Hb_A_alpha	Warning	1138		89.7 (chain: 2, length: 146), 86.5 (chain: 1, length: 141)
1	Chemical shift references	chemical_shift_referencing	OK	3		No information

Assigned chemical shifts

Saveframe: deoxy-Hb_A_alpha
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 2, Chain length: 146, Sequence coverage: 89.7%
  - Entity_assembly_ID: 1, Chain length: 141, Sequence coverage: 86.5%
- Total number of assignments
  - ¹³C chemical shifts: 694
  - ¹H chemical shifts: 222
  - ¹⁵N chemical shifts: 222
- Completeness of assignments
  - Entity_assemble_ID: 2
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 2
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	668	359	53.7
¹H chemical shifts	855	115	13.5
¹⁵N chemical shifts	153	115	75.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	292	244	83.6
¹H chemical shifts	298	115	38.6
¹⁵N chemical shifts	139	115	82.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	376	115	30.6
¹H chemical shifts	557	0	0.0
¹⁵N chemical shifts	14	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	95	14	14.7
¹H chemical shifts	95	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	80	0	0.0
¹H chemical shifts	82	0	0.0
¹⁵N chemical shifts	2	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	639	335	52.4
¹H chemical shifts	804	107	13.3
¹⁵N chemical shifts	143	107	74.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	282	225	79.8
¹H chemical shifts	282	106	37.6
¹⁵N chemical shifts	134	106	79.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	357	110	30.8
¹H chemical shifts	522	1	0.2
¹⁵N chemical shifts	9	1	11.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	94	18	19.1
¹H chemical shifts	94	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	72	0	0.0
¹H chemical shifts	73	1	1.4
¹⁵N chemical shifts	1	1	100.0

Keywords backbone resonance assignments, deoxy-hemoglobin, protein NMR, triple resonance experiments

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Found 1 Document (3.165 seconds)

BMRB: 6683

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. deoxy-Hb A alpha, : 2 : 1 : 6 : 150 entities Detail

Related entities 2. deoxy-Hb A beta, : 1 : 103 : 1 : 3 : 146 entities Detail

Interaction partners 1. deoxy-Hb A alpha, : 31 : 1 interactors Detail

Interaction partners 2. deoxy-Hb A beta, : 10 : 1 interactors Detail

Experiments performed 7 experiments Detail

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Chemical shift validation 5 contents Detail