BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	85.7 % (300 of 350)	89.4 % (161 of 180)	77.7 % (108 of 139)	100.0 % (31 of 31)
Backbone	79.3 % (138 of 174)	90.0 % (54 of 60)	65.5 % (57 of 87)	100.0 % (27 of 27)
Sidechain	93.1 % (189 of 203)	89.2 % (107 of 120)	98.7 % (78 of 79)	100.0 % (4 of 4)
Aromatic	100.0 % (48 of 48)	100.0 % (24 of 24)	100.0 % (23 of 23)	100.0 % (1 of 1)
Methyl	96.7 % (29 of 30)	93.3 % (14 of 15)	100.0 % (15 of 15)

1. contryphan-Vc1

XWCQPGYAYN PVLGICTITL SRIEHPGNYD Y

Show sample condition

Sample #1

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 K, pH 3.9

#	Name	Isotope labeling	Concentration
1	entity	natural abundance	110 uM
2	H2O	natural abundance	93 %
3	D2O	natural abundance	7 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 3.9

#	Name	Isotope labeling	Type	Concentration
4	entity	natural abundance		110 uM
5	D2O	natural abundance		100 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2N24, Strand ID: A Detail

Release date

2016-01-31

Citation

A Naturally Occurring Peptide with an Elementary Single Disulfide-Directed β-Hairpin Fold
Robinson, S.D., Chhabra, S., Belgi, A., Safavi-Hemami, H., Robinson, A.J., T, A.P., W, A.P., Norton, R.S.
Structure (2016), 24, 293-299, PubMed 26774129 , DOI 10.1016/j.str.2015.11.015 , Abstract

Related entities 1. contryphan-Vc1, : 1 : 5 entities Detail

Experiments performed 5 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_25585_2n24.nef
Input source #2: Coordindates	2n24.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	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:3:CYS:SG	A:16:CYS:SG	oxidized, CA 51.792, CB 42.17 ppm	oxidized, CA 55.993, CB 43.124 ppm	2.02

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)
1:1:PCA:C	1:2:TRP:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	1	PCA	PYROGLUTAMIC ACID	Assigned chemical shifts, Distance restraints, Coordinates

Sequence alignments

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

--------10--------20--------30-
XWCQPGYAYNPVLGICTITLSRIEHPGNYDY
|||||||||||||||||||||||||||||||
XWCQPGYAYNPVLGICTITLSRIEHPGNYDY

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	31	0	0	100.0

Content subtype: combined_25585_2n24.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	2		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	317		100.0 (chain: A, length: 31)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	584 (1)	noe	100.0 (chain: A, length: 31)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	33 (33)	.	67.7 (chain: A, length: 31)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 31, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 175
  - ¹³C chemical shifts: 110
  - ¹⁵N chemical shifts: 32
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	186	175	94.1
¹³C chemical shifts	142	110	77.5
¹⁵N chemical shifts	33	32	97.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	62	60	96.8
¹³C chemical shifts	61	30	49.2
¹⁵N chemical shifts	28	28	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	124	115	92.7
¹³C chemical shifts	81	80	98.8
¹⁵N chemical shifts	5	4	80.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	15	15	100.0
¹³C chemical shifts	15	15	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	24	100.0
¹³C chemical shifts	23	23	100.0
¹⁵N chemical shifts	1	1	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 31, Sequence coverage: 100.0%
- Total number of restraints: 584
- Weight of restraints: 1.0 (584)
- Potential type of restraints: square-well-parabolic (584)
- Range of distance target values: 1.95, 3.65 (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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 31, Sequence coverage: 67.7%
- Total number of restraints: 33
- Total number of restraints per polymer type: 33
- Weight of restraints: 1.0 (33)
- Potential type of restraints: square-well-parabolic (33)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords SDH, contryphan-Vc1, single disulfide-directed beta hairpin

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BMRB: 25585

Sample #1

Sample #2

Related entities 1. contryphan-Vc1, : 1 : 5 entities Detail

Experiments performed 5 experiments Detail

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NMR combined restraints 4 contents Detail