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--------30--------
SPEERAQLLTAAEKADELGCPEERAQLLTAAEKADELG
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SPEERAQLLTAAEKADELGCPEERAQLLTAAEKADELG

Chain assignments

Content subtype: combined_30320_5wod.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 38, Sequence coverage: 100.0%

     --------10--------20--------30--------
     SPEERAQLLTAAEKADELGCPEERAQLLTAAEKADELG
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     SPEERAQLLTAAEKADELGCPEERAQLLTAAEKADELG
     

   • Total number of assignments
     • ¹H chemical shifts: 166
     • ¹³C chemical shifts: 58
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	212	165	77.8
         13C chemical shifts	156	58	37.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	76	75	98.7
         13C chemical shifts	76	26	34.2

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	136	90	66.2
         13C chemical shifts	80	32	40.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	12	54.5
         13C chemical shifts	22	8	36.4

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

   • Redox state of CYS
     • A:20:CYS, CA: None ppm, CB: 27.71 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:2:PRO, CB: 31.96 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 12.3%, trans 87.7%
       • Peptide_bond (coordinates): trans
     • A:21:PRO, CB: 31.96 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 12.3%, trans 87.7%
       • Peptide_bond (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_3
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 38, Sequence coverage: 94.7%

     --------10--------20--------30--------
     SPEERAQLLTAAEKADELGCPEERAQLLTAAEKADELG
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     SPEERAQLLTAAEKADEL.CPEERAQLLTAAEKADEL 
     --------10--------20--------30------- 
     

   • Total number of restraints: 461
     • Intra-residue restraints, i = j : 286
     • Sequential restraints, | i - j | = 1 : 70
       • Backbone-backbone: 28
       • Backbone-side chain: 42
     • Medium range restraints, 1 < | i - j | < 5 : 75
       • Backbone-backbone: 28
       • Backbone-side chain: 41
       • Side chain-side chain: 6
     • Long range restraints, | i - j | >= 5 : 30
   • Weight of restraints: 1.0 (461)
     • Intra-residue restraints, i = j : 1.0 (286)
     • Sequential restraints, | i - j | = 1 : 1.0 (70)
       • Backbone-backbone: 1.0 (28)
       • Backbone-side chain: 1.0 (42)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (75)
       • Backbone-backbone: 1.0 (28)
       • Backbone-side chain: 1.0 (41)
       • Side chain-side chain: 1.0 (6)
     • Long range restraints, | i - j | >= 5 : 1.0 (30)
   • Potential type of restraints: square-well-parabolic (461)
     • Intra-residue restraints, i = j : square-well-parabolic (286)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (70)
       • Backbone-backbone: square-well-parabolic (28)
       • Backbone-side chain: square-well-parabolic (42)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (75)
       • Backbone-backbone: square-well-parabolic (28)
       • Backbone-side chain: square-well-parabolic (41)
       • Side chain-side chain: square-well-parabolic (6)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (30)
   • Range of distance target values: 2.54, 3.9 (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: 38, Sequence coverage: 100.0%

     --------10--------20--------30--------
     SPEERAQLLTAAEKADELGCPEERAQLLTAAEKADELG
     ||||||||||||||||||||||||||||||||||||||
     SPEERAQLLTAAEKADELGCPEERAQLLTAAEKADELG
     

   • Total number of restraints: 66
     • Phi angle constraints: 33
     • Psi angle constraints: 33
   • Total number of restraints per polymer type: 66
     • Protein: 66
   • Weight of restraints: 1.0 (66)
     • Phi angle constraints: 1.0 (33)
     • Psi angle constraints: 1.0 (33)
   • Potential type of restraints: square-well-parabolic (66)
     • Phi angle constraints: square-well-parabolic (33)
     • Psi angle constraints: square-well-parabolic (33)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A