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----
KKVCACPKILKPVCGSDGRTYANSCIARCNGVSIKSEGSCPTGI
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KKVCACPKILKPVCGSDGRTYANSCIARCNGVSIKSEGSCPTGI

Chain assignments

Content subtype: combined_16436_2kmo.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: 222
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	245	222	90.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	90	89	98.9

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	155	133	85.8

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	21	20	95.2

       • 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: 13.6%
   • Total number of restraints: 9
     • Long range restraints, | i - j | >= 5 : 6
     • Total disulfide bond restraints: 3
   • Weight of restraints: 1.0 (9)
     • Long range restraints, | i - j | >= 5 : 1.0 (6)
     • Total disulfide bond restraints: 1.0 (3)
   • Potential type of restraints: upper-bound-parabolic (9)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (6)
     • Total disulfide bond restraints: upper-bound-parabolic (3)
   • 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: OK
     • 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: 1165
       • Intra-residue restraints, i = j : 173
       • Sequential restraints, | i - j | = 1 : 330
         • Backbone-backbone: 80
         • Backbone-side chain: 199
         • Side chain-side chain: 51
       • Medium range restraints, 1 < | i - j | < 5 : 236
         • Backbone-backbone: 48
         • Backbone-side chain: 98
         • Side chain-side chain: 90
       • Long range restraints, | i - j | >= 5 : 426
     • Weight of restraints: 1.0 (1165)
       • Intra-residue restraints, i = j : 1.0 (173)
       • Sequential restraints, | i - j | = 1 : 1.0 (330)
         • Backbone-backbone: 1.0 (80)
         • Backbone-side chain: 1.0 (199)
         • Side chain-side chain: 1.0 (51)
       • Medium range restraints, 1 < | i - j | < 5 : 1.0 (236)
         • Backbone-backbone: 1.0 (48)
         • Backbone-side chain: 1.0 (98)
         • Side chain-side chain: 1.0 (90)
       • Long range restraints, | i - j | >= 5 : 1.0 (426)
     • Potential type of restraints: upper-bound-parabolic (1165)
       • Intra-residue restraints, i = j : upper-bound-parabolic (173)
       • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (330)
         • Backbone-backbone: upper-bound-parabolic (80)
         • Backbone-side chain: upper-bound-parabolic (199)
         • Side chain-side chain: upper-bound-parabolic (51)
       • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (236)
         • Backbone-backbone: upper-bound-parabolic (48)
         • Backbone-side chain: upper-bound-parabolic (98)
         • Side chain-side chain: upper-bound-parabolic (90)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (426)
     • Range of distance target values: 2.62, 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