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-
DVSPCFCVEDETSGAKTCVPDNCDASRGTNP
|||||||||||||||||||||||||||||||
DVSPCFCVEDETSGAKTCVPDNCDASRGTNP

Chain assignments

Content subtype: combined_30409_6cfb.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 31, Sequence coverage: 100.0%

     --------10--------20--------30-
     DVSPCFCVEDETSGAKTCVPDNCDASRGTNP
     |||||||||||||||||||||||||||||||
     DVSPCFCVEDETSGAKTCVPDNCDASRGTNP
     

   • Total number of assignments
     • ¹H chemical shifts: 116
     • ¹³C chemical shifts: 64
     • ¹⁵N chemical shifts: 26
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	156	116	74.4
         13C chemical shifts	118	64	54.2
         15N chemical shifts	31	26	83.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	61	32	52.5
         13C chemical shifts	62	31	50.0
         15N chemical shifts	28	26	92.9

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	95	84	88.4
         13C chemical shifts	56	33	58.9
         15N chemical shifts	3	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	11	5	45.5
         13C chemical shifts	11	2	18.2

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	5	4	80.0
         13C chemical shifts	5	0	0.0

   • Redox state of CYS
     • A:5:CYS, CA: 54.8 ppm, CB: 37.266 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:7:CYS, CA: 55.421 ppm, CB: 48.822 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:18:CYS, CA: 55.732 ppm, CB: 48.4 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:23:CYS, CA: 48.362 ppm, CB: 39.095 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:4:PRO, CB: 32.266 ppm, CG: 27.405 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:20:PRO, CB: 34.804 ppm, CG: 26.047 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): cis
     • A:31:PRO, CB: 32.164 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 17.1%, trans 82.9%
       • Peptide_bond (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_3
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 31, Sequence coverage: 96.8%

     --------10--------20--------30-
     DVSPCFCVEDETSGAKTCVPDNCDASRGTNP
     |||||||||||||||||||||||||||||| 
     DVSPCFCVEDETSGAKTCVPDNCDASRGTN 
     --------10--------20--------30 
     

   • Total number of restraints: 352
     • Intra-residue restraints, i = j : 89
     • Sequential restraints, | i - j | = 1 : 130
       • Backbone-backbone: 37
       • Backbone-side chain: 87
       • Side chain-side chain: 6
     • Medium range restraints, 1 < | i - j | < 5 : 51
       • Backbone-backbone: 9
       • Backbone-side chain: 16
       • Side chain-side chain: 26
     • Long range restraints, | i - j | >= 5 : 82
   • Weight of restraints: 1.0 (352)
     • Intra-residue restraints, i = j : 1.0 (89)
     • Sequential restraints, | i - j | = 1 : 1.0 (130)
       • Backbone-backbone: 1.0 (37)
       • Backbone-side chain: 1.0 (87)
       • Side chain-side chain: 1.0 (6)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (51)
       • Backbone-backbone: 1.0 (9)
       • Backbone-side chain: 1.0 (16)
       • Side chain-side chain: 1.0 (26)
     • Long range restraints, | i - j | >= 5 : 1.0 (82)
   • Potential type of restraints: square-well-parabolic (352)
     • Intra-residue restraints, i = j : square-well-parabolic (89)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (130)
       • Backbone-backbone: square-well-parabolic (37)
       • Backbone-side chain: square-well-parabolic (87)
       • Side chain-side chain: square-well-parabolic (6)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (51)
       • Backbone-backbone: square-well-parabolic (9)
       • Backbone-side chain: square-well-parabolic (16)
       • Side chain-side chain: square-well-parabolic (26)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (82)
   • Range of distance target values: 2.1, 5.77 (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
   • Saveframe: CNS/XPLOR_distance_constraints_5
     • Status: OK
     • Experiment type: hbond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 31, Sequence coverage: 32.3%
     • Total number of restraints: 18
       • Medium range restraints, 1 < | i - j | < 5 : 8
       • Long range restraints, | i - j | >= 5 : 10
     • Weight of restraints: 1.0 (18)
       • Medium range restraints, 1 < | i - j | < 5 : 1.0 (8)
       • Long range restraints, | i - j | >= 5 : 1.0 (10)
     • Potential type of restraints: square-well-parabolic (18)
       • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (8)
       • Long range restraints, | i - j | >= 5 : square-well-parabolic (10)
     • Range of distance target values: 1.15, 1.65 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_4
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 31, Sequence coverage: 93.5%

     --------10--------20--------30-
     DVSPCFCVEDETSGAKTCVPDNCDASRGTNP
     |||||||||||||||||||||||||| ||| 
     DVSPCFCVEDETSGAKTCVPDNCDAS.GTN 
     --------10--------20--------30 
     

   • Total number of restraints: 46
     • Phi angle constraints: 23
     • Psi angle constraints: 16
     • Chi1 angle constraints: 7
   • Total number of restraints per polymer type: 46
     • Protein: 46
   • Weight of restraints: 1.0 (46)
     • Phi angle constraints: 1.0 (23)
     • Psi angle constraints: 1.0 (16)
     • Chi1 angle constraints: 1.0 (7)
   • Potential type of restraints: square-well-parabolic (46)
     • Phi angle constraints: square-well-parabolic (23)
     • Psi angle constraints: square-well-parabolic (16)
     • Chi1 angle constraints: square-well-parabolic (7)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A