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--------40---------
GKKKCIAKDYGRCKWGGTPCCRGRGCICSIMGTNCECKPRLIMEGLGLA
|||||||||||||||||||||||||||||||||||||||||||||||||
GKKKCIAKDYGRCKWGGTPCCRGRGCICSIMGTNCECKPRLIMEGLGLA

Chain assignments

Content subtype: combined_26054_2ndb.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 49, Sequence coverage: 98.0%

     --------10--------20--------30--------40---------
     GKKKCIAKDYGRCKWGGTPCCRGRGCICSIMGTNCECKPRLIMEGLGLA
      ||||||||||||||||||||||||||||||||||||||||||||||||
     .KKKCIAKDYGRCKWGGTPCCRGRGCICSIMGTNCECKPRLIMEGLGLA
     

   • Total number of assignments
     • ¹H chemical shifts: 262
     • ¹⁵N chemical shifts: 48
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	290	262	90.3
         15N chemical shifts	53	48	90.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	105	102	97.1
         15N chemical shifts	47	46	97.9

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	185	160	86.5
         15N chemical shifts	6	2	33.3

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	20	18	90.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	10	10	100.0
         15N chemical shifts	1	1	100.0

   • 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: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 49, Sequence coverage: 95.9%

     --------10--------20--------30--------40---------
     GKKKCIAKDYGRCKWGGTPCCRGRGCICSIMGTNCECKPRLIMEGLGLA
       |||||||||||||||||||||||||||||||||||||||||||||||
     ..KKCIAKDYGRCKWGGTPCCRGRGCICSIMGTNCECKPRLIMEGLGLA
     

   • Total number of restraints: 679
     • Intra-residue restraints, i = j : 212
     • Sequential restraints, | i - j | = 1 : 216
       • Backbone-backbone: 56
       • Backbone-side chain: 139
       • Side chain-side chain: 21
     • Medium range restraints, 1 < | i - j | < 5 : 68
       • Backbone-backbone: 24
       • Backbone-side chain: 37
       • Side chain-side chain: 7
     • Long range restraints, | i - j | >= 5 : 183
   • Weight of restraints: 1.0 (679)
     • Intra-residue restraints, i = j : 1.0 (212)
     • Sequential restraints, | i - j | = 1 : 1.0 (216)
       • Backbone-backbone: 1.0 (56)
       • Backbone-side chain: 1.0 (139)
       • Side chain-side chain: 1.0 (21)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (68)
       • Backbone-backbone: 1.0 (24)
       • Backbone-side chain: 1.0 (37)
       • Side chain-side chain: 1.0 (7)
     • Long range restraints, | i - j | >= 5 : 1.0 (183)
   • Potential type of restraints: square-well-parabolic (679)
     • Intra-residue restraints, i = j : square-well-parabolic (212)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (216)
       • Backbone-backbone: square-well-parabolic (56)
       • Backbone-side chain: square-well-parabolic (139)
       • Side chain-side chain: square-well-parabolic (21)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (68)
       • Backbone-backbone: square-well-parabolic (24)
       • Backbone-side chain: square-well-parabolic (37)
       • Side chain-side chain: square-well-parabolic (7)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (183)
   • Range of distance target values: 1.02, 2.75 (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_2
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 49, Sequence coverage: 53.1%

     --------10--------20--------30--------40---------
     GKKKCIAKDYGRCKWGGTPCCRGRGCICSIMGTNCECKPRLIMEGLGLA
       ||       |||| ||    || ||| |||| ||||    ||  |||
     ..KK.......RCKW.GT....GR.CIC.IMGT.CECK....ME..GLA
     

   • Total number of restraints: 15
     • Phi angle constraints: 15
   • Total number of restraints per polymer type: 15
     • Protein: 15
   • Weight of restraints: 1.0 (15)
     • Phi angle constraints: 1.0 (15)
   • Potential type of restraints: square-well-parabolic (15)
     • Phi angle constraints: square-well-parabolic (15)
   • Dihedral angle restraints per residue
     • Chain_ID: A