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BMRB: 19128

2M6C

cIn936W

Authors

Sonti, R.

Assembly

cIn936

Entity

1. cIn936 (polymer), 8 monomers, 940.1390 Da Detail

GCVLYPWC

Formula weight

940.139 Da

Source organism

Conus inscriptus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 75.0 %, Completeness: 49.4 %, Completeness (bb): 30.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C
All	49.4 % (43 of 87)	77.1 % (37 of 48)	15.4 % (6 of 39)
Backbone	30.8 % (12 of 39)	68.8 % (11 of 16)	4.3 % (1 of 23)
Sidechain	58.2 % (32 of 55)	81.3 % (26 of 32)	26.1 % (6 of 23)
Aromatic	73.7 % (14 of 19)	100.0 % (10 of 10)	44.4 % (4 of 9)
Methyl	37.5 % (3 of 8)	75.0 % (3 of 4)	0.0 % (0 of 4)

1. cIn936

GCVLYPWC

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Temperature 293 K

#	Name	Isotope labeling	Concentration
1	TSP	natural abundance	~3 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %
4	cIn936	natural abundance	0.0 ~ 0.0 mM

Release date

2013-10-27

Citation

Conformational diversity in contryphans from Conus venom: cis-trans isomerisation and aromatic/proline interactions in the 23-membered ring of a 7-residue peptide disulfide loop
Sonti, R., Gowd, K.H., Rao, K.S., Ragothama, S., Rodriguez, A., Perez, J.J., Balaram, P.
Chemistry (2013), 19, 15175-15189, PubMed 24115170 , DOI 10.1002/chem.201301722 , Abstract

Experiments performed 4 experiments Detail

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19128_2m6c.nef
Input source #2: Coordindates	2m6c.cif
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	True (see coodinates for details)
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Error

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:2:CYS:SG	A:8:CYS:SG	unknown	unknown	1.504

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

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:3:VAL:C	1:4:DLE:N	unknown	unknown	n/a
1:4:DLE:C	1:5:TYR:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	4	DLE	D-LEUCINE	Coordinates

Sequence alignments

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

--------
GCVXYPWC
||||||||
GCVXYPWC

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	8	0	0	100.0

Content subtype: combined_19128_2m6c.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	3		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Error	43		62.5 (chain: A, length: 8)
1	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	4 (1)	undefined	25.0 (chain: A, length: 8)
2	Distance restraints	DYANA/DIANA_distance_constraints_4	OK	31 (1)	noe	75.0 (chain: A, length: 8)
3	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	2 (1)	hbond	25.0 (chain: A, length: 8)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_5	Warning	1 (1)	.	25.0 (chain: A, length: 8)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Error
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 8, Sequence coverage: 62.5%
- Total number of assignments
  - ¹H chemical shifts: 37
  - ¹³C chemical shifts: 6
- Completeness of assignments
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_3
- Status: Warning
- Experiment type: undefined
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 8, Sequence coverage: 25.0%
- Total number of restraints: 4
- Weight of restraints: 1.0 (4)
- Potential type of restraints: upper-bound-parabolic (4)
- Range of distance target values: 2.1, 4.5 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: DYANA/DIANA_distance_constraints_4
  - Status: OK
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 8, Sequence coverage: 75.0%
  - Total number of restraints: 31
  - Weight of restraints: 1.0 (31)
  - Potential type of restraints: upper-bound-parabolic (31)
  - Range of distance target values: 2.4, 5.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map
  - Saveframe: DYANA/DIANA_distance_constraints_2
    - Status: Warning
    - Experiment type: hbond
    - Sequence coverage of experimental data
      - Entity_assembly_ID: A, Chain length: 8, Sequence coverage: 25.0%
    - Total number of restraints: 2
    - Weight of restraints: 1.0 (2)
    - Potential type of restraints: upper-bound-parabolic (2)
    - Range of distance target values: 2.2, 3.2 (Å)
    - Histogram of distance target values
    - Distance restraints per residue
      - Chain_ID: A
    - Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_5
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 8, Sequence coverage: 25.0%
- Total number of restraints: 1
- Total number of restraints per polymer type: 1
- Weight of restraints: 1.0 (1)
- Potential type of restraints: square-well-parabolic (1)
- Dihedral angle restraints per residue

Keywords cis In936 from C.inscriptus, water

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Found 1 Document (0.415 seconds)

BMRB: 19128

Sample

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 6 contents Detail