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---------
CEAIYAAPKCRRDSDCPGACICRGNGYCGEAIYAAPFAR
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CEAIYAAPKCRRDSDCPGACICRGNGYCGEAIYAAPFAR

Chain assignments

Content subtype: combined_25152_2mt8.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 39, Sequence coverage: 100.0%

     --------10--------20--------30---------
     CEAIYAAPKCRRDSDCPGACICRGNGYCGEAIYAAPFAR
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     CEAIYAAPKCRRDSDCPGACICRGNGYCGEAIYAAPFAR
     

   • Total number of assignments
     • ¹H chemical shifts: 213
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         9	LYS	HZ1	7.515
         9	LYS	HZ2	7.515
         9	LYS	HZ3	7.515

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	211	209	99.1

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	79	78	98.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	132	131	99.2

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	14	14	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	17	16	94.1

   • 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_2
   • Status: Error
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 39, Sequence coverage: 100.0%

     --------10--------20--------30---------
     CEAIYAAPKCRRDSDCPGACICRGNGYCGEAIYAAPFAR
     |||||||||||||||||||||||||||||||||||||||
     CEAIYAAPKCRRDSDCPGACICRGNGYCGEAIYAAPFAR
     

   • Total number of restraints: 553
     • Intra-residue restraints, i = j : 179
     • Sequential restraints, | i - j | = 1 : 189
       • Backbone-backbone: 47
       • Backbone-side chain: 114
       • Side chain-side chain: 28
     • Medium range restraints, 1 < | i - j | < 5 : 66
       • Backbone-backbone: 10
       • Backbone-side chain: 25
       • Side chain-side chain: 31
     • Long range restraints, | i - j | >= 5 : 93
     • Total hydrogen bond restraints: 26
       • O...H-x: 8
       • O...h-N: 8
       • Long range: 10
         • O...H-x: 5
         • O...h-N: 5
   • Weight of restraints: 1.0 (553)
     • Intra-residue restraints, i = j : 1.0 (179)
     • Sequential restraints, | i - j | = 1 : 1.0 (189)
       • Backbone-backbone: 1.0 (47)
       • Backbone-side chain: 1.0 (114)
       • Side chain-side chain: 1.0 (28)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (66)
       • Backbone-backbone: 1.0 (10)
       • Backbone-side chain: 1.0 (25)
       • Side chain-side chain: 1.0 (31)
     • Long range restraints, | i - j | >= 5 : 1.0 (93)
     • Total hydrogen bond restraints: 1.0 (26)
       • O...H-x: 1.0 (8)
       • O...h-N: 1.0 (8)
       • Long range: 1.0 (10)
         • O...H-x: 1.0 (5)
         • O...h-N: 1.0 (5)
   • Potential type of restraints: square-well-parabolic (553)
     • Intra-residue restraints, i = j : square-well-parabolic (179)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (189)
       • Backbone-backbone: square-well-parabolic (47)
       • Backbone-side chain: square-well-parabolic (114)
       • Side chain-side chain: square-well-parabolic (28)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (66)
       • Backbone-backbone: square-well-parabolic (10)
       • Backbone-side chain: square-well-parabolic (25)
       • Side chain-side chain: square-well-parabolic (31)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (93)
     • Total hydrogen bond restraints: square-well-parabolic (26)
       • O...H-x: square-well-parabolic (8)
       • O...h-N: square-well-parabolic (8)
       • Long range: square-well-parabolic (10)
         • O...H-x: square-well-parabolic (5)
         • O...h-N: square-well-parabolic (5)
   • Range of distance target values: 1.9, 5.23 (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: CNS/XPLOR_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 39, Sequence coverage: 92.3%

     --------10--------20--------30---------
     CEAIYAAPKCRRDSDCPGACICRGNGYCGEAIYAAPFAR
     |||||||  ||||||||| ||||||||||||||||||||
     CEAIYAA..CRRDSDCPG.CICRGNGYCGEAIYAAPFAR
     

   • Total number of restraints: 37
     • Phi angle constraints: 23
     • Undefined angle constraints: 1
     • Chi1 angle constraints: 13
   • Total number of restraints per polymer type: 37
     • Protein: 37
   • Weight of restraints: 1.0 (37)
     • Phi angle constraints: 1.0 (23)
     • Undefined angle constraints: 1.0 (1)
     • Chi1 angle constraints: 1.0 (13)
   • Potential type of restraints: square-well-parabolic (37)
     • Phi angle constraints: square-well-parabolic (23)
     • Undefined angle constraints: square-well-parabolic (1)
     • Chi1 angle constraints: square-well-parabolic (13)
   • Dihedral angle restraints per residue
     • Chain_ID: A