Properties

Disulfide bonds

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

Non-standard residues

Sequence alignments

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

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GILSSLWKKLKKIIAKX
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GILSSLWKKLKKIIAKX

Chain assignments

Content subtype: combined_34074_5mmk.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 94.1%

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     GILSSLWKKLKKIIAKX
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     GILSSLWKKLKKIIAK 
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   • Total number of assignments
     • ¹H chemical shifts: 109
     • ¹³C chemical shifts: 50
     • ¹⁵N chemical shifts: 16
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         7	TRP	CD2	129.72
         7	TRP	CE2	129.741
         7	TRP	CG	111.878

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	118	109	92.4
         13C chemical shifts	85	47	55.3
         15N chemical shifts	18	16	88.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	33	32	97.0
         13C chemical shifts	32	25	78.1
         15N chemical shifts	17	15	88.2

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	85	77	90.6
         13C chemical shifts	53	22	41.5
         15N chemical shifts	1	1	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	13	13	100.0
         13C chemical shifts	13	6	46.2

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	6	6	100.0
         13C chemical shifts	5	5	100.0
         15N chemical shifts	1	1	100.0

   • Rotameric state of ILE , LEU, and VAL
     • A:2:ILE, CD1: 12.608 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.8%, trans 57.3%, gauche- 39.9%
       • Rotameric_state (coordinates): trans
     • A:10:LEU, CD1: 22.794 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 64.1%, trans 35.9%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:14:ILE, CD1: 12.585 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.8%, trans 56.9%, gauche- 40.3%
       • Rotameric_state (coordinates): trans
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

Covalent bonds

1. Saveframe: assembly
   • Status: OK

Distance restraints

1. Saveframe: CNS/XPLOR_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 94.1%

     --------10-------
     GILSSLWKKLKKIIAKX
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     GILSSLWKKLKKIIAK 
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   • Total number of restraints: 317
     • Intra-residue restraints, i = j : 121
     • Sequential restraints, | i - j | = 1 : 70
       • Backbone-backbone: 13
       • Backbone-side chain: 46
       • Side chain-side chain: 11
     • Medium range restraints, 1 < | i - j | < 5 : 119
       • Backbone-backbone: 25
       • Backbone-side chain: 49
       • Side chain-side chain: 45
     • Long range restraints, | i - j | >= 5 : 7
   • Weight of restraints: 1.0 (317)
     • Intra-residue restraints, i = j : 1.0 (121)
     • Sequential restraints, | i - j | = 1 : 1.0 (70)
       • Backbone-backbone: 1.0 (13)
       • Backbone-side chain: 1.0 (46)
       • Side chain-side chain: 1.0 (11)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (119)
       • Backbone-backbone: 1.0 (25)
       • Backbone-side chain: 1.0 (49)
       • Side chain-side chain: 1.0 (45)
     • Long range restraints, | i - j | >= 5 : 1.0 (7)
   • Potential type of restraints: square-well-parabolic (317)
     • Intra-residue restraints, i = j : square-well-parabolic (121)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (70)
       • Backbone-backbone: square-well-parabolic (13)
       • Backbone-side chain: square-well-parabolic (46)
       • Side chain-side chain: square-well-parabolic (11)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (119)
       • Backbone-backbone: square-well-parabolic (25)
       • Backbone-side chain: square-well-parabolic (49)
       • Side chain-side chain: square-well-parabolic (45)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (7)
   • Range of distance target values: 1.44, 2.75 (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
     • Chain_ID_1: A - Chain_ID_2: A

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 94.1%

     --------10-------
     GILSSLWKKLKKIIAKX
     |||||||||||||||| 
     GILSSLWKKLKKIIAK 
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   • Total number of restraints: 28
     • Phi angle constraints: 14
     • Psi angle constraints: 14
   • Total number of restraints per polymer type: 28
     • Protein: 28
   • Weight of restraints: 1.0 (28)
     • Phi angle constraints: 1.0 (14)
     • Psi angle constraints: 1.0 (14)
   • Potential type of restraints: square-well-parabolic (28)
     • Phi angle constraints: square-well-parabolic (14)
     • Psi angle constraints: square-well-parabolic (14)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A