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

--------10--------20---------
KPKCGLCRYRCCSGGCSSGKCVNGACDCS
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KPKCGLCRYRCCSGGCSSGKCVNGACDCS

Chain assignments

Content subtype: combined_25122_2msf.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 29, Sequence coverage: 100.0%

     --------10--------20---------
     KPKCGLCRYRCCSGGCSSGKCVNGACDCS
     |||||||||||||||||||||||||||||
     KPKCGLCRYRCCSGGCSSGKCVNGACDCS
     

   • Total number of assignments
     • ¹H chemical shifts: 156
     • ¹³C chemical shifts: 72
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         1	LYS	HZ1	7.657
         1	LYS	HZ2	7.657
         1	LYS	HZ3	7.657
         3	LYS	HZ1	7.603
         3	LYS	HZ2	7.603
         3	LYS	HZ3	7.603
         20	LYS	HZ1	7.6
         20	LYS	HZ2	7.6
         20	LYS	HZ3	7.6

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	151	147	97.4
         13C chemical shifts	106	72	67.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	62	60	96.8
         13C chemical shifts	58	24	41.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	89	87	97.8
         13C chemical shifts	48	48	100.0

       • Methyl group atoms

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

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	4	100.0
         13C chemical shifts	4	4	100.0

   • Redox state of CYS
     • A:4:CYS, CA: 53.995 ppm, CB: 45.331 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:7:CYS, CA: 57.158 ppm, CB: 38.748 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:11:CYS, CA: 55.732 ppm, CB: 40.017 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:12:CYS, CA: None ppm, CB: 39.225 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:16:CYS, CA: None ppm, CB: 46.306 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:21:CYS, CA: 58.036 ppm, CB: 40.579 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:26:CYS, CA: 55.273 ppm, CB: 40.496 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:28:CYS, CA: 53.834 ppm, CB: 41.376 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:2:PRO, CB: 32.484 ppm, CG: 27.606 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:6:LEU, CD1: 25.128 ppm, CD2: 22.715 ppm
       • Rotameric_state (pred. by CS): gauche+ 25.9%, trans 74.1%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:22:VAL, CG1: 20.867 ppm, CG2: 20.867 ppm
       • Rotameric_state (pred. by CS): gauche+ 44.0%, trans 28.6%, gauche- 27.4%
       • Rotameric_state (coordinates): gauche+
   • 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_3
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 29, Sequence coverage: 72.4%

     --------10--------20---------
     KPKCGLCRYRCCSGGCSSGKCVNGACDCS
     |||| ||||||    ||| |||| ||| |
     KPKC.LCRYRC....CSS.KCVN.ACD.S
     

   • Total number of restraints: 58
     • Intra-residue restraints, i = j : 38
     • Sequential restraints, | i - j | = 1 : 6
       • Backbone-side chain: 6
     • Medium range restraints, 1 < | i - j | < 5 : 6
       • Backbone-side chain: 2
       • Side chain-side chain: 4
     • Long range restraints, | i - j | >= 5 : 8
   • Weight of restraints: 1.0 (58)
     • Intra-residue restraints, i = j : 1.0 (38)
     • Sequential restraints, | i - j | = 1 : 1.0 (6)
       • Backbone-side chain: 1.0 (6)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (6)
       • Backbone-side chain: 1.0 (2)
       • Side chain-side chain: 1.0 (4)
     • Long range restraints, | i - j | >= 5 : 1.0 (8)
   • Potential type of restraints: square-well-parabolic (58)
     • Intra-residue restraints, i = j : square-well-parabolic (38)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (6)
       • Backbone-side chain: square-well-parabolic (6)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (6)
       • Backbone-side chain: square-well-parabolic (2)
       • Side chain-side chain: square-well-parabolic (4)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (8)
   • Range of distance target values: 1.9, 3.55 (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_2
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 29, Sequence coverage: 69.0%

     --------10--------20---------
     KPKCGLCRYRCCSGGCSSGKCVNGACDCS
     ||  || |||||| |||  ||   |||||
     KP..GL.RYRCCS.GCS..KC...ACDCS
     

   • Total number of restraints: 13
     • Phi angle constraints: 12
     • Omega angle constraints: 1
   • Total number of restraints per polymer type: 13
     • Protein: 13
   • Weight of restraints: 1.0 (13)
     • Phi angle constraints: 1.0 (12)
     • Omega angle constraints: 1.0 (1)
   • Potential type of restraints: square-well-parabolic (13)
     • Phi angle constraints: square-well-parabolic (12)
     • Omega angle constraints: square-well-parabolic (1)
   • Dihedral angle restraints per residue
     • Chain_ID: A