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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KFKWGKLFSTAKKLYKKGKKLSKNKNFKKALKFGKQLAKNL
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KFKWGKLFSTAKKLYKKGKKLSKNKNFKKALKFGKQLAKNL

Chain assignments

Content subtype: combined_25835_2n85.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 41, Sequence coverage: 100.0%

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     KFKWGKLFSTAKKLYKKGKKLSKNKNFKKALKFGKQLAKNL
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     KFKWGKLFSTAKKLYKKGKKLSKNKNFKKALKFGKQLAKNL
     

   • Total number of assignments
     • ¹H chemical shifts: 287
     • ¹³C chemical shifts: 125
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         15	TYR	HH	7.286

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	312	285	91.3
         13C chemical shifts	217	125	57.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	85	84	98.8
         13C chemical shifts	82	38	46.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	227	201	88.5
         13C chemical shifts	135	87	64.4

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	16	16	100.0
         13C chemical shifts	16	15	93.8

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	30	24	80.0
         13C chemical shifts	29	0	0.0

   • Rotameric state of ILE , LEU, and VAL
     • A:7:LEU, CD1: 24.168 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 54.6%, trans 45.4%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:14:LEU, CD1: 22.49 ppm, CD2: 24.799 ppm
       • Rotameric_state (pred. by CS): gauche+ 73.1%, trans 26.9%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:21:LEU, CD1: 22.792 ppm, CD2: 24.521 ppm
       • Rotameric_state (pred. by CS): gauche+ 67.3%, trans 32.7%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:31:LEU, CD1: 23.08 ppm, CD2: 24.388 ppm
       • Rotameric_state (pred. by CS): gauche+ 63.1%, trans 36.9%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:37:LEU, CD1: 23.192 ppm, CD2: 23.964 ppm
       • Rotameric_state (pred. by CS): gauche+ 57.7%, trans 42.3%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:41:LEU, CD1: 22.559 ppm, CD2: 24.799 ppm
       • Rotameric_state (pred. by CS): gauche+ 72.4%, trans 27.6%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

Distance restraints

1. Saveframe: DYANA/DIANA_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 41, Sequence coverage: 100.0%

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     KFKWGKLFSTAKKLYKKGKKLSKNKNFKKALKFGKQLAKNL
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     KFKWGKLFSTAKKLYKKGKKLSKNKNFKKALKFGKQLAKNL
     

   • Total number of restraints: 1523
     • Intra-residue restraints, i = j : 255
     • Sequential restraints, | i - j | = 1 : 486
       • Backbone-backbone: 75
       • Backbone-side chain: 238
       • Side chain-side chain: 173
     • Medium range restraints, 1 < | i - j | < 5 : 682
       • Backbone-backbone: 54
       • Backbone-side chain: 325
       • Side chain-side chain: 303
     • Long range restraints, | i - j | >= 5 : 100
   • Weight of restraints: 1.0 (1523)
     • Intra-residue restraints, i = j : 1.0 (255)
     • Sequential restraints, | i - j | = 1 : 1.0 (486)
       • Backbone-backbone: 1.0 (75)
       • Backbone-side chain: 1.0 (238)
       • Side chain-side chain: 1.0 (173)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (682)
       • Backbone-backbone: 1.0 (54)
       • Backbone-side chain: 1.0 (325)
       • Side chain-side chain: 1.0 (303)
     • Long range restraints, | i - j | >= 5 : 1.0 (100)
   • Potential type of restraints: upper-bound-parabolic (1523)
     • Intra-residue restraints, i = j : upper-bound-parabolic (255)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (486)
       • Backbone-backbone: upper-bound-parabolic (75)
       • Backbone-side chain: upper-bound-parabolic (238)
       • Side chain-side chain: upper-bound-parabolic (173)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (682)
       • Backbone-backbone: upper-bound-parabolic (54)
       • Backbone-side chain: upper-bound-parabolic (325)
       • Side chain-side chain: upper-bound-parabolic (303)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (100)
   • Range of distance target values: 2.4, 5.5 (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: DYANA/DIANA_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 41, Sequence coverage: 95.1%

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     KFKWGKLFSTAKKLYKKGKKLSKNKNFKKALKFGKQLAKNL
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     .FKWGKLFSTAKKLYKKGKKLSKNKNFKKALKFGKQLAKN 
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   • Total number of restraints: 70
     • Phi angle constraints: 35
     • Psi angle constraints: 35
   • Total number of restraints per polymer type: 70
     • Protein: 70
   • Weight of restraints: 1.0 (70)
     • Phi angle constraints: 1.0 (35)
     • Psi angle constraints: 1.0 (35)
   • Potential type of restraints: square-well-parabolic (70)
     • Phi angle constraints: square-well-parabolic (35)
     • Psi angle constraints: square-well-parabolic (35)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A