BMRBj - BMREntryMaster

Found 1 Document (1.399 seconds)

BMRB: 5359

4BNR

1H, 15N, 13C Backbone Chemical Shift Assignments for Free Bovine Pancreatic Trypsin Inhibitor (BPTI) at pH 5.8 and 36 Degrees

Authors

Biamonti, C., Baran, M.C., Montelione, G.T.

Assembly

Bovine Pancreatic Trypsin Inhibitor

Entity

1. Bovine Pancreatic Trypsin Inhibitor (polymer, Thiol state: all disulfide bound), 58 monomers, 6517.485 Da Detail

RPDFCLEPPY TGPCKARIIR YFYNAKAGLC QTFVYGGCRA KRNNFKSAED CMRTCGGA

Formula weight

6517.485 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS5:SG	1:CYS55:SG
2	disulfide	sing	1:CYS14:SG	1:CYS38:SG
3	disulfide	sing	1:CYS30:SG	1:CYS51:SG

Source organism

Bos taurus

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 66.5 %, Completeness (bb): 95.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	66.5 % (444 of 668)	55.7 % (196 of 352)	76.0 % (196 of 258)	89.7 % (52 of 58)
Backbone	95.3 % (324 of 340)	96.6 % (114 of 118)	94.0 % (158 of 168)	96.3 % (52 of 54)
Sidechain	44.5 % (169 of 380)	35.0 % (82 of 234)	61.3 % (87 of 142)	0.0 % (0 of 4)
Aromatic	0.0 % (0 of 72)	0.0 % (0 of 36)	0.0 % (0 of 36)
Methyl	60.5 % (23 of 38)	31.6 % (6 of 19)	89.5 % (17 of 19)

1. bovine pancreatic trypsin inhibitor

RPDFCLEPPY TGPCKARIIR YFYNAKAGLC QTFVYGGCRA KRNNFKSAED CMRTCGGA

Show sample condition

Sample

Temperature 309 K, pH 5.8

#	Name	Concentration
1	bovine pancreatic trypsin inhibitor	0.75 mM
2	CaCl2	25 mM
3	NaAzide	3 mM
4	H2O	90 %
5	D2O	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	na	null	indirect	0.2514495
¹H	DSS	na	external	direct	1.0
¹⁵N	DSS	na	null	indirect	0.1013291

Referencing offset: -0.28 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	na	null	indirect	0.2514495
¹H	DSS	na	external	direct	1.0
¹⁵N	DSS	na	null	indirect	0.1013291

Referencing offset: -0.28 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	na	null	indirect	0.2514495
¹H	DSS	na	external	direct	1.0
¹⁵N	DSS	na	null	indirect	0.1013291

Referencing offset: 0.0 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	na	null	indirect	0.2514495
¹H	DSS	na	external	direct	1.0
¹⁵N	DSS	na	null	indirect	0.1013291

Referencing offset: -0.03 ppm, Outliers: 2 Detail

Release date

2002-04-29

Citation

Structural and Dynamic Investigations of Macromolecular Recognition Processes by Nuclear Magnetic Resonance Spectroscopy
Biamonti, C.

Related entities 1. Bovine Pancreatic Trypsin Inhibitor, : 1 : 47 : 4 : 27 : 284 entities Detail

Interaction partners 1. Bovine Pancreatic Trypsin Inhibitor, : 8 interactors Detail

More details for 8 interactors identified by 8 citations

Experiments performed 3 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr5359_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:5:CYS:SG	1:55:CYS:SG	oxidized, CA 58.0, CB 40.3 ppm	oxidized, CA 54.5, CB 42.9 ppm	n/a
1:14:CYS:SG	1:38:CYS:SG	oxidized, CA 60.7, CB 46.3 ppm	oxidized, CA 55.7, CB 45.2 ppm	n/a
1:30:CYS:SG	1:51:CYS:SG	oxidized, CA 58.0, CB 49.3 ppm	oxidized, CA 58.9, CB 44.2 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr5359_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	BPTI_shifts_1	Warning	458		100.0 (chain: 1, length: 58)

Assigned chemical shifts

Saveframe: BPTI_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 58, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 209
  - ¹³C chemical shifts: 196
  - ¹⁵N chemical shifts: 53
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- 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: 1

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Found 1 Document (1.399 seconds)

BMRB: 5359

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Bovine Pancreatic Trypsin Inhibitor, : 1 : 47 : 4 : 27 : 284 entities Detail

Interaction partners 1. Bovine Pancreatic Trypsin Inhibitor, : 8 interactors Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	352	197	56.0
¹³C chemical shifts	258	196	76.0
¹⁵N chemical shifts	64	53	82.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	118	115	97.5
¹³C chemical shifts	116	109	94.0
¹⁵N chemical shifts	54	53	98.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	234	82	35.0
¹³C chemical shifts	142	87	61.3
¹⁵N chemical shifts	10	0	0.0