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

---------180-------190-----
KKGFPFSIFLLALLSCITVPVSAAQVK
|||||||||||||||||||||||||||
KKGFPFSIFLLALLSCITVPVSAAQVK
--------10--------20-------

Chain assignments

Content subtype: combined_17891_2lif.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 27, Sequence coverage: 100.0%

     ---------180-------190-----
     KKGFPFSIFLLALLSCITVPVSAAQVK
     |||||||||||||||||||||||||||
     KKGFPFSIFLLALLSCITVPVSAAQVK
     

   • Total number of assignments
     • ¹H chemical shifts: 134
     • ¹³C chemical shifts: 75
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	168	134	79.8
         13C chemical shifts	134	75	56.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	53	49	92.5
         13C chemical shifts	54	27	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	115	85	73.9
         13C chemical shifts	80	48	60.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	15	68.2
         13C chemical shifts	22	10	45.5

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	15	0	0.0
         13C chemical shifts	15	0	0.0

   • Redox state of CYS
     • A:184:CYS, CA: 62.66 ppm, CB: 28.05 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:173:PRO, CB: 31.54 ppm, CG: 27.77 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:188:PRO, CB: 31.97 ppm, CG: 28.4 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:176:ILE, CD1: 12.71 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.9%, trans 59.1%, gauche- 38.0%
       • Rotameric_state (coordinates): trans
     • A:185:ILE, CD1: 13.54 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.6%, trans 73.5%, gauche- 22.9%
       • Rotameric_state (coordinates): gauche-
     • A:187:VAL, CG1: 22.41 ppm, CG2: 21.48 ppm
       • Rotameric_state (pred. by CS): gauche+ 25.8%, trans 41.9%, gauche- 32.3%
       • Rotameric_state (coordinates): trans
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

Distance restraints

1. Saveframe: CNS/XPLOR_distance_constraints_2
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 27, Sequence coverage: 100.0%

     ---------180-------190-----
     KKGFPFSIFLLALLSCITVPVSAAQVK
     |||||||||||||||||||||||||||
     KKGFPFSIFLLALLSCITVPVSAAQVK
     

   • Total number of restraints: 154
     • Sequential restraints, | i - j | = 1 : 96
       • Backbone-backbone: 39
       • Backbone-side chain: 49
       • Side chain-side chain: 8
     • Medium range restraints, 1 < | i - j | < 5 : 56
       • Backbone-backbone: 34
       • Backbone-side chain: 22
     • Long range restraints, | i - j | >= 5 : 2
   • Weight of restraints: 1.0 (154)
     • Sequential restraints, | i - j | = 1 : 1.0 (96)
       • Backbone-backbone: 1.0 (39)
       • Backbone-side chain: 1.0 (49)
       • Side chain-side chain: 1.0 (8)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (56)
       • Backbone-backbone: 1.0 (34)
       • Backbone-side chain: 1.0 (22)
     • Long range restraints, | i - j | >= 5 : 1.0 (2)
   • Potential type of restraints: square-well-parabolic (154)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (96)
       • Backbone-backbone: square-well-parabolic (39)
       • Backbone-side chain: square-well-parabolic (49)
       • Side chain-side chain: square-well-parabolic (8)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (56)
       • Backbone-backbone: square-well-parabolic (34)
       • Backbone-side chain: square-well-parabolic (22)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (2)
   • Range of distance target values: 2.45, 5.35 (Å)
   • Histogram of 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_4
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 27, Sequence coverage: 92.6%

     ---------180-------190-----
     KKGFPFSIFLLALLSCITVPVSAAQVK
       |||||||||||||||||||||||||
     ..GFPFSIFLLALLSCITVPVSAAQVK
     -170-----180-------190-----
     

   • Total number of restraints: 43
     • Phi angle constraints: 22
     • Psi angle constraints: 21
   • Total number of restraints per polymer type: 43
     • Protein: 43
   • Weight of restraints: 1.0 (43)
     • Phi angle constraints: 1.0 (22)
     • Psi angle constraints: 1.0 (21)
   • Potential type of restraints: square-well-parabolic (43)
     • Phi angle constraints: square-well-parabolic (22)
     • Psi angle constraints: square-well-parabolic (21)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A