BMRBj - BMREntryMaster

Found 1 Document (2.483 seconds)

BMRB: 5809

1YZI

1H Chemical Shift Assignments for the cyanomet complex of the isolated alpha-chain from human hemoglobin A

Authors

Tran, A.T., Kolczak, U., La Mar, G.N.

Assembly

human hemglobin A

Entity

1. Human hemoglobin A (polymer, Thiol state: not reported), 141 monomers, 15126.15 × 2 Da Detail

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

2. CYANIDE ION (non-polymer), 26.017 Da
3. PROTOPORPHYRIN IX CONTAINING FE (non-polymer), 1 monomers, na Da

Total weight

30278.318 Da

Max. entity weight

15126.15 Da

Source organism

Homo sapiens

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 75.9 %, Completeness: 53.4 %, Completeness (bb): 71.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	53.4 % (429 of 804)	53.4 % (429 of 804)
Backbone	71.6 % (202 of 282)	71.6 % (202 of 282)
Sidechain	43.5 % (227 of 522)	43.5 % (227 of 522)
Aromatic	45.2 % (33 of 73)	45.2 % (33 of 73)
Methyl	58.7 % (54 of 92)	58.7 % (54 of 92)

1. Human hemoglobin A

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

Show sample condition

Sample

Temperature 303 (±1) K, pH 5.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Human hemoglobin A			2 mM

Chem. Shift Complete2

Sequence coverage: 13.5 %, Completeness: 31.8 %, Completeness (bb): 42.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	31.8 % (511 of 1608)	31.8 % (511 of 1608)
Backbone	42.2 % (238 of 564)	42.2 % (238 of 564)
Sidechain	26.1 % (273 of 1044)	26.1 % (273 of 1044)
Aromatic	22.6 % (33 of 146)	22.6 % (33 of 146)
Methyl	38.0 % (70 of 184)	38.0 % (70 of 184)

1. Human hemoglobin A

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

Show sample condition

Sample

Temperature 303 (±1) K, pH 5.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Human hemoglobin A			2 mM

Chem. Shift Complete3

Sequence coverage: 72.3 %, Completeness: 38.0 %, Completeness (bb): 51.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	38.0 % (916 of 2412)	38.0 % (916 of 2412)
Backbone	51.4 % (435 of 846)	51.4 % (435 of 846)
Sidechain	30.7 % (481 of 1566)	30.7 % (481 of 1566)
Aromatic	28.8 % (63 of 219)	28.8 % (63 of 219)
Methyl	43.8 % (121 of 276)	43.8 % (121 of 276)

1. Human hemoglobin A

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

Show sample condition

Sample

Temperature 303 (±1) K, pH 8.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Human hemoglobin A			2 mM

Chem. Shift Complete4

Sequence coverage: 19.1 %, Completeness: 31.8 %, Completeness (bb): 42.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	31.8 % (1023 of 3216)	31.8 % (1023 of 3216)
Backbone	42.6 % (480 of 1128)	42.6 % (480 of 1128)
Sidechain	26.0 % (543 of 2088)	26.0 % (543 of 2088)
Aromatic	24.0 % (70 of 292)	24.0 % (70 of 292)
Methyl	37.2 % (137 of 368)	37.2 % (137 of 368)

1. Human hemoglobin A

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

Show sample condition

Sample

Temperature 303 (±1) K, pH 5.4 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Human hemoglobin A			2 mM

Release date

2003-05-22

Citation

Solution 1H NMR study of the active site molecular structure and magnetic properties of the cyanomet complex of the isolated alpha-chain from human hemoglobin A
Tran, A.T., Kolczak, U., La Mar, G.N.
Biochim. Biophys. Acta (2003), 1650, 59-72, PubMed 12922170 , DOI 10.1016/s1570-9639(03)00202-4 , Abstract

Related entities 1. Human hemoglobin A, : 1 : 102 : 1 : 6 : 151 entities Detail

Interaction partners 1. Human hemoglobin A, : 32 interactors Detail

More details for 32 interactors identified by 19 citations

Experiments performed 4 experiments Detail

Chemical shift validation 8 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr5809_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	Error

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr5809_3.str

#	Content subtype	Saveframe	Status	# of rows	Sequence coverage (%)
1	Assigned chemical shifts	shift_set_1	Warning	454	68.8 (chain: 1, length: 141)
2	Assigned chemical shifts	shift_set_2	Error	30	No information
3	Assigned chemical shifts	shift_set_3	Warning	450	68.8 (chain: 1, length: 141)
4	Assigned chemical shifts	shift_set_4	Error	30	No information
1	Chemical shift references	chemical_shift_reference	OK	1	No information

Assigned chemical shifts

Saveframe: shift_set_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 141, Sequence coverage: 68.8%
- Total number of assignments
  - ¹H chemical shifts: 454
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1
Saveframe: shift_set_2
- Status: Error
- Total number of assignments
  - ¹H chemical shifts: 30
Saveframe: shift_set_3
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 141, Sequence coverage: 68.8%
- Total number of assignments
  - ¹H chemical shifts: 450
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1
Saveframe: shift_set_4
- Status: Error
- Total number of assignments
  - ¹H chemical shifts: 30

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
42	TYR	HH	6.88
87	HIS	HE2	21.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	804	360	44.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	282	181	64.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	522	179	34.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	94	46	48.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	73	32	43.8

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
42	TYR	HH	6.85
58	HIS	HE2	16.29
87	HIS	HD1	21.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	804	359	44.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	282	185	65.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	522	174	33.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	94	44	46.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	73	30	41.1

Keywords NMR, a-chain, dipolar shifts, hemoglobin, magnetic axes

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Found 1 Document (2.483 seconds)

BMRB: 5809

Sample

Sample

Sample

Sample

Related entities 1. Human hemoglobin A, : 1 : 102 : 1 : 6 : 151 entities Detail

Interaction partners 1. Human hemoglobin A, : 32 interactors Detail

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 8 contents Detail