BMRBj - BMREntryMaster

	Total	¹H
All	42.6 % (23 of 54)	42.6 % (23 of 54)
Backbone	95.8 % (23 of 24)	95.8 % (23 of 24)
Sidechain	0.0 % (0 of 30)	0.0 % (0 of 30)
Methyl	0.0 % (0 of 9)	0.0 % (0 of 9)

1. entity 1

AAAXARAARA ARAX

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Sample

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 1 mM peptide, 93% H2O/7% D2O

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1 mM

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Calculated from 5 models in PDB: 5TWW, Strand ID: A Detail

Release date

2016-12-04

Citation

Alpha Helix Nucleation by a Simple Cyclic Tetrapeptide
Hoang, H.N.

Experiments performed 1 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_30203_5tww.nef
Input source #2: Coordindates	5tww.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	True (see coodinates for details)
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)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:1:ALA:N	1:4:UN1:C1'	unknown	unknown	n/a
1:3:ALA:C	1:4:UN1:N4	unknown	unknown	n/a
1:4:UN1:C3	1:5:ALA:N	unknown	unknown	n/a
1:13:ALA:C	1:14:NH2:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	4	UN1	2-AMINOHEXANEDIOIC ACID	Assigned chemical shifts, Coordinates
A	14	NH2	AMINO GROUP	Assigned chemical shifts, Distance restraints, Coordinates

Sequence alignments

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

--------10----
AAAXARAARAARAX
||||||||||||||
AAAXARAARAARAX

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	14	0	0	100.0

Content subtype: combined_30203_5tww.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	4		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	26		100.0 (chain: A, length: 14)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	32 (1)	noe	71.4 (chain: A, length: 14)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	13 (1)	hbond	78.6 (chain: A, length: 14)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 26
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Comp_index_ID	Comp_ID
4	UN1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	56	24	42.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	23	95.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	32	1	3.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 71.4%
- Total number of restraints: 32
- Weight of restraints: 1.0 (32)
- Potential type of restraints: square-well-parabolic (32)
- Range of distance target values: 1.35, 3.0 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 78.6%
  - Total number of restraints: 13
  - Weight of restraints: 1.0 (13)
  - Potential type of restraints: square-well-parabolic (13)
  - Range of distance target values: 2.06, 3.11 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Keywords DE NOVO PROTEIN, Helix cap

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BMRB: 30203

Sample

Experiments performed 1 experiments Detail

Instrument

Sample

NMR combined restraints 4 contents Detail