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

0--------10--------20--------30-
XKFEDWLCNKCCLNNFRKRLKCFRCGADKFDX
||||||||||||||||||||||||||||||||
XKFEDWLCNKCCLNNFRKRLKCFRCGADKFDX
--------10--------20--------30--

Chain assignments

Content subtype: combined_17970_2lk1.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 93.8%

     0--------10--------20--------30-
     XKFEDWLCNKCCLNNFRKRLKCFRCGADKFDX
      |||||||||||||||||||||||||||||| 
     .KFEDWLCNKCCLNNFRKRLKCFRCGADKFD 
     0--------10--------20--------30 
     

   • Total number of assignments
     • ¹H chemical shifts: 200
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	210	200	95.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	62	61	98.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	148	139	93.9

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	8	7	87.5

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	26	22	84.6

   • 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: DYANA/DIANA_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 93.8%

     0--------10--------20--------30-
     XKFEDWLCNKCCLNNFRKRLKCFRCGADKFDX
      |||||||||||||||||||||||||||||| 
     .KFEDWLCNKCCLNNFRKRLKCFRCGADKFD 
     0--------10--------20--------30 
     

     • Entity_assembly_ID: C, Chain length: 1, Sequence coverage: 100.0%

     -
     X
     |
     X
     

   • Total number of restraints: 503
     • Intra-residue restraints, i = j : 242
     • Sequential restraints, | i - j | = 1 : 97
       • Backbone-backbone: 36
       • Backbone-side chain: 59
       • Side chain-side chain: 2
     • Medium range restraints, 1 < | i - j | < 5 : 52
       • Backbone-backbone: 4
       • Backbone-side chain: 16
       • Side chain-side chain: 32
     • Long range restraints, | i - j | >= 5 : 100
     • Inter-chain restraints: 12
   • Weight of restraints: 1.0 (503)
     • Intra-residue restraints, i = j : 1.0 (242)
     • Sequential restraints, | i - j | = 1 : 1.0 (97)
       • Backbone-backbone: 1.0 (36)
       • Backbone-side chain: 1.0 (59)
       • Side chain-side chain: 1.0 (2)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (52)
       • Backbone-backbone: 1.0 (4)
       • Backbone-side chain: 1.0 (16)
       • Side chain-side chain: 1.0 (32)
     • Long range restraints, | i - j | >= 5 : 1.0 (100)
     • Inter-chain restraints: 1.0 (12)
   • Potential type of restraints: upper-bound-parabolic (503)
     • Intra-residue restraints, i = j : upper-bound-parabolic (242)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (97)
       • Backbone-backbone: upper-bound-parabolic (36)
       • Backbone-side chain: upper-bound-parabolic (59)
       • Side chain-side chain: upper-bound-parabolic (2)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (52)
       • Backbone-backbone: upper-bound-parabolic (4)
       • Backbone-side chain: upper-bound-parabolic (16)
       • Side chain-side chain: upper-bound-parabolic (32)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (100)
     • Inter-chain restraints: upper-bound-parabolic (12)
   • Range of distance target values: 2.18, 7.63 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: A
     • Chain_ID: B
       None
     • Chain_ID: C
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A
     • Chain_ID_1: C - Chain_ID_2: C
       None
     • Chain_ID_1: A - Chain_ID_2: C

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_3
   • Status: Warning
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 96.9%

     0--------10--------20--------30-
     XKFEDWLCNKCCLNNFRKRLKCFRCGADKFDX
     ||||||||||||||||||||||||||||||| 
     XKFEDWLCNKCCLNNFRKRLKCFRCGADKFD 
     0--------10--------20--------30 
     

   • Total number of restraints: 117
     • Phi angle constraints: 46
     • Chi1 angle constraints: 42
     • Psi angle constraints: 29
   • Total number of restraints per polymer type: 117
     • Carbohydrate: 1
     • Protein: 116
   • Weight of restraints: 1.0 (117)
     • Phi angle constraints: 1.0 (46)
     • Chi1 angle constraints: 1.0 (42)
     • Psi angle constraints: 1.0 (29)
   • Potential type of restraints: square-well-parabolic (117)
     • Phi angle constraints: square-well-parabolic (46)
     • Chi1 angle constraints: square-well-parabolic (42)
     • Psi angle constraints: square-well-parabolic (29)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A