BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	63.9 % (78 of 122)	72.3 % (47 of 65)	47.8 % (22 of 46)	81.8 % (9 of 11)
Backbone	73.3 % (44 of 60)	90.0 % (18 of 20)	56.7 % (17 of 30)	90.0 % (9 of 10)
Sidechain	59.7 % (43 of 72)	64.4 % (29 of 45)	53.8 % (14 of 26)	0.0 % (0 of 1)
Aromatic	50.0 % (2 of 4)	100.0 % (2 of 2)	0.0 % (0 of 2)
Methyl	41.7 % (5 of 12)	83.3 % (5 of 6)	0.0 % (0 of 6)

1. entity 1

SRSELIVHQR X

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Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 1 mM cm-p1, 100 mM [U-98% 2H] SDS-d25, 5 % v/v [U-98% 2H] TMSP-d4, 90 % v/v H2O, 10 % v/v [U-99% 2H] D2O, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	cm-p1	natural abundance	1 mM
2	SDS-d25	[U-98% 2H]	100 mM
3	TMSP-d4	[U-98% 2H]	5 % v/v
4	H2O	natural abundance	90 % v/v
5	D2O	[U-99% 2H]	10 % v/v

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Calculated from 10 models in PDB: 6CTG, Strand ID: A Detail

Release date

2018-05-23

Related entities 1. Antifungal peptide, : 1 : 1 entities Detail

Experiments performed 4 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30443_6ctg.nef
Input source #2: Coordindates	6ctg.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)
1:10:ARG:C	1:11:NH2:N	unknown	unknown	n/a

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

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SRSELIVHQRX
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SRSELIVHQRX

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_30443_6ctg.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	81		100.0 (chain: A, length: 11)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	280 (1)	noe	90.9 (chain: A, length: 11)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	16 (16)	.	90.9 (chain: A, length: 11)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_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: 50
  - ¹³C chemical shifts: 22
  - ¹⁵N chemical shifts: 9
- 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	Atom_ID	CS value (ppm)
8	HIS	HD1	7.39
8	HIS	HE2	8.66

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	67	48	71.6
¹³C chemical shifts	46	22	47.8
¹⁵N chemical shifts	14	9	64.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	20	18	90.0
¹³C chemical shifts	20	8	40.0
¹⁵N chemical shifts	11	9	81.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	47	30	63.8
¹³C chemical shifts	26	14	53.8
¹⁵N chemical shifts	3	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	6	5	83.3
¹³C chemical shifts	6	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	2	2	100.0
¹³C chemical shifts	2	0	0.0

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: 11, Sequence coverage: 90.9%
- Total number of restraints: 268
- Weight of restraints: 1.0 (268)
- Potential type of restraints: square-well-parabolic (268)
- Range of distance target values: 2.3, 3.4 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 11, Sequence coverage: 90.9%
- Total number of restraints: 16
- Total number of restraints per polymer type: 16
- Weight of restraints: 1.0 (16)
- Potential type of restraints: square-well-parabolic (16)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords ANTIFUNGAL PROTEIN, SDS micelles, antifungal peptide

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BMRB: 30443

Sample

Related entities 1. Antifungal peptide, : 1 : 1 entities Detail

Experiments performed 4 experiments Detail

Instrument

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Instrument

Sample

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Instrument

Sample

NMR combined restraints 4 contents Detail