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

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KKVCACPKILKPVCGSDGRTYANSCIARCNGVSIKSEGSCPTGI
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KKVCACPKILKPVCGSDGRTYANSCIARCNGVSIKSEGSCPTGI

Chain assignments

Content subtype: combined_16438_2kmp.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 44, Sequence coverage: 100.0%

     --------10--------20--------30--------40----
     KKVCACPKILKPVCGSDGRTYANSCIARCNGVSIKSEGSCPTGI
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     KKVCACPKILKPVCGSDGRTYANSCIARCNGVSIKSEGSCPTGI
     

   • Total number of assignments
     • ¹H chemical shifts: 208
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	245	208	84.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	90	87	96.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	155	121	78.1

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	21	19	90.5

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	4	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: DYANA/DIANA_distance_constraints_2
   • Status: Warning
   • Experiment type: disulfide_bond
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 44, Sequence coverage: 9.1%
   • Total number of restraints: 6
     • Long range restraints, | i - j | >= 5 : 4
     • Total disulfide bond restraints: 2
   • Weight of restraints: 1.0 (6)
     • Long range restraints, | i - j | >= 5 : 1.0 (4)
     • Total disulfide bond restraints: 1.0 (2)
   • Potential type of restraints: upper-bound-parabolic (6)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (4)
     • Total disulfide bond restraints: upper-bound-parabolic (2)
   • Range of distance target values: 2.1, 3.1 (Å)
   • Histogram of distance target values
   • Distance restraints per residue
     • Chain_ID: A
   • Distance restraints on contact map
   • Saveframe: DYANA/DIANA_distance_constraints_3
     • Status: Warning
     • Experiment type: noe
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 44, Sequence coverage: 100.0%

       --------10--------20--------30--------40----
       KKVCACPKILKPVCGSDGRTYANSCIARCNGVSIKSEGSCPTGI
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       KKVCACPKILKPVCGSDGRTYANSCIARCNGVSIKSEGSCPTGI
       

     • Total number of restraints: 1106
       • Intra-residue restraints, i = j : 170
       • Sequential restraints, | i - j | = 1 : 340
         • Backbone-backbone: 72
         • Backbone-side chain: 192
         • Side chain-side chain: 76
       • Medium range restraints, 1 < | i - j | < 5 : 219
         • Backbone-backbone: 39
         • Backbone-side chain: 86
         • Side chain-side chain: 94
       • Long range restraints, | i - j | >= 5 : 377
     • Weight of restraints: 1.0 (1106)
       • Intra-residue restraints, i = j : 1.0 (170)
       • Sequential restraints, | i - j | = 1 : 1.0 (340)
         • Backbone-backbone: 1.0 (72)
         • Backbone-side chain: 1.0 (192)
         • Side chain-side chain: 1.0 (76)
       • Medium range restraints, 1 < | i - j | < 5 : 1.0 (219)
         • Backbone-backbone: 1.0 (39)
         • Backbone-side chain: 1.0 (86)
         • Side chain-side chain: 1.0 (94)
       • Long range restraints, | i - j | >= 5 : 1.0 (377)
     • Potential type of restraints: upper-bound-parabolic (1106)
       • Intra-residue restraints, i = j : upper-bound-parabolic (170)
       • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (340)
         • Backbone-backbone: upper-bound-parabolic (72)
         • Backbone-side chain: upper-bound-parabolic (192)
         • Side chain-side chain: upper-bound-parabolic (76)
       • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (219)
         • Backbone-backbone: upper-bound-parabolic (39)
         • Backbone-side chain: upper-bound-parabolic (86)
         • Side chain-side chain: upper-bound-parabolic (94)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (377)
     • Range of distance target values: 2.56, 9.15 (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