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BMRB: 25523

2N0F

NMR structure of Neuromedin C in 60% TFE

Authors

Adrover, M., Sanchis, P., Vilanova, B., Pauwels, K., Martorell, G., Perez, J.

Assembly

Neuromedin C in 60% TFE

Entity

1. Neuromedin C in 60% TFE (polymer, Thiol state: not present), 11 monomers, 1119.278 Da Detail

GNHWAVGHLM X

Formula weight

1119.278 Da

Source organism

Exptl. method

Refine. method

distance geometry

Data set

assigned_chemical_shifts, heteronucl_NOEs, heteronucl_T1_relaxation, heteronucl_T2_relaxation

Chem. Shift Complete

Sequence coverage: 90.9 %, Completeness: 87.5 %, Completeness (bb): 76.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.5 % (98 of 112)	96.4 % (54 of 56)	77.3 % (34 of 44)	83.3 % (10 of 12)
Backbone	76.7 % (46 of 60)	90.9 % (20 of 22)	64.3 % (18 of 28)	80.0 % (8 of 10)
Sidechain	100.0 % (60 of 60)	100.0 % (34 of 34)	100.0 % (24 of 24)	100.0 % (2 of 2)
Aromatic	100.0 % (20 of 20)	100.0 % (10 of 10)	100.0 % (9 of 9)	100.0 % (1 of 1)
Methyl	100.0 % (10 of 10)	100.0 % (5 of 5)	100.0 % (5 of 5)

1. Neuromedin C

GNHWAVGHLM X

Show sample condition

Sample

Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 4.0, Details The sample was prepared in 10mM acetate buffer at pH 4.0 in presence of 60% TFE

#	Name	Isotope labeling	Type	Concentration
1	entity	natural abundance		5.0 (±0.1) mM
2	sodium acetate	natural abundance		10 (±0.1) mM
3	DSS	natural abundance		1.6 (±0.1) mM
4	TFE	[U-99% 2H]		60 (±0.5) %
5	D2O	[U-100% 2H]		10 (±1.0) %

Protein Blocks Logo

Calculated from 19 models in PDB: 2N0F, Strand ID: A Detail

Heteronucl. T₁

9 T₁ values in 1 lists
Coherence Iz, Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 273 K, pH 4.0 Detail

Heteronucl. T₂

9 T₂ values in 1 lists
Coherence I(+,-), Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 273 K, pH 4.0 Detail

Heteronucl. NOE

9 NOE values in 1 lists
Value type peak height, Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 273 K, pH 4.0 Detail

Heteronucl. T₁/T₂

9 T₁/T₂ values in 1 lists
Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 273 K, pH 4.0 Detail

Release date

2015-10-18

Citation

Conformational ensembles of neuromedin C reveal a progressive coil-helix transition within a binding-induced folding mechanism
Adrover, M., Sanchis, P., Vilanova, B., Pauwels, K., Martorell, G., Perez, J.
RSC ADV (2015), 5, 83074-83088

Related entities 1. Neuromedin C in 60% TFE, : 1 : 18 : 9 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz Bruker Avance III spectrometer operating at 14.1T (600MHz) and equipped with a 5-mm 13C, 15N, 1H triple resonance cryoprobe.

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 4.0, Details The sample was prepared in 10mM acetate buffer at pH 4.0 in presence of 60% TFE

#	Name	Isotope labeling	Type	Concentration
1	entity	natural abundance		5.0 (±0.1) mM
2	sodium acetate	natural abundance		10 (±0.1) mM
3	DSS	natural abundance		1.6 (±0.1) mM
4	TFE	[U-99% 2H]		60 (±0.5) %
5	D2O	[U-100% 2H]		10 (±1.0) %

2 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz Bruker Avance III spectrometer operating at 14.1T (600MHz) and equipped with a 5-mm 13C, 15N, 1H triple resonance cryoprobe.

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 4.0, Details The sample was prepared in 10mM acetate buffer at pH 4.0 in presence of 60% TFE

#	Name	Isotope labeling	Type	Concentration
1	entity	natural abundance		5.0 (±0.1) mM
2	sodium acetate	natural abundance		10 (±0.1) mM
3	DSS	natural abundance		1.6 (±0.1) mM
4	TFE	[U-99% 2H]		60 (±0.5) %
5	D2O	[U-100% 2H]		10 (±1.0) %

3 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz Bruker Avance III spectrometer operating at 14.1T (600MHz) and equipped with a 5-mm 13C, 15N, 1H triple resonance cryoprobe.

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 4.0, Details The sample was prepared in 10mM acetate buffer at pH 4.0 in presence of 60% TFE

#	Name	Isotope labeling	Type	Concentration
1	entity	natural abundance		5.0 (±0.1) mM
2	sodium acetate	natural abundance		10 (±0.1) mM
3	DSS	natural abundance		1.6 (±0.1) mM
4	TFE	[U-99% 2H]		60 (±0.5) %
5	D2O	[U-100% 2H]		10 (±1.0) %

4 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz Bruker Avance III spectrometer operating at 14.1T (600MHz) and equipped with a 5-mm 13C, 15N, 1H triple resonance cryoprobe.

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 4.0, Details The sample was prepared in 10mM acetate buffer at pH 4.0 in presence of 60% TFE

#	Name	Isotope labeling	Type	Concentration
1	entity	natural abundance		5.0 (±0.1) mM
2	sodium acetate	natural abundance		10 (±0.1) mM
3	DSS	natural abundance		1.6 (±0.1) mM
4	TFE	[U-99% 2H]		60 (±0.5) %
5	D2O	[U-100% 2H]		10 (±1.0) %

5 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 600 MHz Bruker Avance III spectrometer operating at 14.1T (600MHz) and equipped with a 5-mm 13C, 15N, 1H triple resonance cryoprobe.

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 4.0, Details The sample was prepared in 10mM acetate buffer at pH 4.0 in presence of 60% TFE

#	Name	Isotope labeling	Type	Concentration
1	entity	natural abundance		5.0 (±0.1) mM
2	sodium acetate	natural abundance		10 (±0.1) mM
3	DSS	natural abundance		1.6 (±0.1) mM
4	TFE	[U-99% 2H]		60 (±0.5) %
5	D2O	[U-100% 2H]		10 (±1.0) %

6 2D 15N-T1

Instrument

Bruker Avance - 600 MHz Bruker Avance III spectrometer operating at 14.1T (600MHz) and equipped with a 5-mm 13C, 15N, 1H triple resonance cryoprobe.

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 4.0, Details The sample was prepared in 10mM acetate buffer at pH 4.0 in presence of 60% TFE

#	Name	Isotope labeling	Type	Concentration
1	entity	natural abundance		5.0 (±0.1) mM
2	sodium acetate	natural abundance		10 (±0.1) mM
3	DSS	natural abundance		1.6 (±0.1) mM
4	TFE	[U-99% 2H]		60 (±0.5) %
5	D2O	[U-100% 2H]		10 (±1.0) %

7 2D 15N-T2

Instrument

Bruker Avance - 600 MHz Bruker Avance III spectrometer operating at 14.1T (600MHz) and equipped with a 5-mm 13C, 15N, 1H triple resonance cryoprobe.

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 4.0, Details The sample was prepared in 10mM acetate buffer at pH 4.0 in presence of 60% TFE

#	Name	Isotope labeling	Type	Concentration
1	entity	natural abundance		5.0 (±0.1) mM
2	sodium acetate	natural abundance		10 (±0.1) mM
3	DSS	natural abundance		1.6 (±0.1) mM
4	TFE	[U-99% 2H]		60 (±0.5) %
5	D2O	[U-100% 2H]		10 (±1.0) %

8 2D 15N-HET-NOE

Instrument

Bruker Avance - 600 MHz Bruker Avance III spectrometer operating at 14.1T (600MHz) and equipped with a 5-mm 13C, 15N, 1H triple resonance cryoprobe.

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 4.0, Details The sample was prepared in 10mM acetate buffer at pH 4.0 in presence of 60% TFE

#	Name	Isotope labeling	Type	Concentration
1	entity	natural abundance		5.0 (±0.1) mM
2	sodium acetate	natural abundance		10 (±0.1) mM
3	DSS	natural abundance		1.6 (±0.1) mM
4	TFE	[U-99% 2H]		60 (±0.5) %
5	D2O	[U-100% 2H]		10 (±1.0) %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_25523_2n0f.nef
Input source #2: Coordindates	2n0f.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	Warning

Disulfide bonds

None

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

None

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	11	NH2	AMINO GROUP	Assigned chemical shifts, Coordinates

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10-
GNHWAVGHLMX
|||||||||||
GNHWAVGHLMX

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	11	0	0	100.0

Content subtype: combined_25523_2n0f.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	101		100.0 (chain: A, length: 11)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	141 (1)	noe	72.7 (chain: A, length: 11)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 11, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 56
  - ¹³C chemical shifts: 34
  - ¹⁵N chemical shifts: 11
- Completeness of assignments
  - Entity_assemble_ID: A
- 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

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 11, Sequence coverage: 72.7%
- Total number of restraints: 141
- Weight of restraints: 1.0 (141)
- Potential type of restraints: upper-bound-parabolic (141)
- Range of distance target values: 2.51, 5.5 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Keywords Feeding regulation, Growth and differentiation of human tumors, Neuropeptide