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---------
KYXCPECPKXFXRSXHLSXHIXTHXNKKX
|||||||||||||||||||||||||||||
KYXCPECPKXFXRSXHLSXHIXTHXNKKX

Chain assignments

Content subtype: combined_30244_5us3.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 29, Sequence coverage: 96.6%

     --------10--------20---------
     KYXCPECPKXFXRSXHLSXHIXTHXNKKX
      ||||||||||||||||||||||||||||
     .YXCPECPKXFXRSXHLSXHIXTHXNKKX
     

   • Total number of assignments
     • ¹H chemical shifts: 194
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Comp_ID in statistics

         Comp_index_ID	Comp_ID
         3	MAA
         10	MMO
         15	B3D
         19	B3K
         22	B3K
         25	B3Q

       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         16	HIS	HD1	7.09

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	155	143	92.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	42	39	92.9

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	113	104	92.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	6	6	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	15	14	93.3

   • 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: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 29, Sequence coverage: 72.4%

     --------10--------20---------
     KYXCPECPKXFXRSXHLSXHIXTHXNKKX
      | |||||||| ||| ||||| ||  || 
     .Y.CPECPKXF.RSX.LSXHI.TH..KK 
     --------10--------20-------- 
     

   • Total number of restraints: 313
     • Intra-residue restraints, i = j : 5
     • Sequential restraints, | i - j | = 1 : 102
       • Backbone-backbone: 15
       • Backbone-side chain: 55
       • Side chain-side chain: 32
     • Medium range restraints, 1 < | i - j | < 5 : 93
       • Backbone-backbone: 11
       • Backbone-side chain: 45
       • Side chain-side chain: 37
     • Long range restraints, | i - j | >= 5 : 113
   • Weight of restraints: 1.0 (313)
     • Intra-residue restraints, i = j : 1.0 (5)
     • Sequential restraints, | i - j | = 1 : 1.0 (102)
       • Backbone-backbone: 1.0 (15)
       • Backbone-side chain: 1.0 (55)
       • Side chain-side chain: 1.0 (32)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (93)
       • Backbone-backbone: 1.0 (11)
       • Backbone-side chain: 1.0 (45)
       • Side chain-side chain: 1.0 (37)
     • Long range restraints, | i - j | >= 5 : 1.0 (113)
   • Potential type of restraints: square-well-parabolic (313)
     • Intra-residue restraints, i = j : square-well-parabolic (5)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (102)
       • Backbone-backbone: square-well-parabolic (15)
       • Backbone-side chain: square-well-parabolic (55)
       • Side chain-side chain: square-well-parabolic (32)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (93)
       • Backbone-backbone: square-well-parabolic (11)
       • Backbone-side chain: square-well-parabolic (45)
       • Side chain-side chain: square-well-parabolic (37)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (113)
   • Range of distance target values: 2.3, 3.7 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: A
     • Chain_ID: B
       None
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A
   • Saveframe: CNS/XPLOR_distance_constraints_3
     • Status: OK
     • Experiment type: hbond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 29, Sequence coverage: 41.4%
     • Total number of restraints: 14
       • Total hydrogen bond restraints: 14
         • O...H-x: 6
         • O...h-N: 8
     • Weight of restraints: 1.0 (14)
       • Total hydrogen bond restraints: 1.0 (14)
         • O...H-x: 1.0 (6)
         • O...h-N: 1.0 (8)
     • Potential type of restraints: square-well-parabolic (14)
       • Total hydrogen bond restraints: square-well-parabolic (14)
         • O...H-x: square-well-parabolic (6)
         • O...h-N: square-well-parabolic (8)
     • Range of distance target values: 1.9, 2.9 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
       • Chain_ID: B
         None
     • Distance restraints on contact map