Properties

Disulfide bonds

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

Non-standard residues

Content subtype: bmr30520_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 32, Sequence coverage: 96.9%

     --------10--------20--------30--
     KKCWNGGRCRKKCKENEKPIGYCRNGKKCCVN
      |||||||||||||||||||||||||||||||
     .KCWNGGRCRKKCKENEKPIGYCRNGKKCCVN
     

   • Total number of assignments
     • ¹H chemical shifts: 206
     • ¹³C chemical shifts: 94
     • ¹⁵N chemical shifts: 33
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	216	198	91.7
         13C chemical shifts	140	94	67.1
         15N chemical shifts	39	33	84.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	67	65	97.0
         13C chemical shifts	64	31	48.4
         15N chemical shifts	31	28	90.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	149	133	89.3
         13C chemical shifts	76	63	82.9
         15N chemical shifts	8	5	62.5

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	4	100.0
         13C chemical shifts	4	4	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	10	9	90.0
         13C chemical shifts	9	0	0.0
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • 1:3:CYS, CA: 56.088 ppm, CB: 41.528 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:9:CYS, CA: 54.564 ppm, CB: 36.93 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:13:CYS, CA: 53.726 ppm, CB: 34.172 ppm
       • Redox_state (pred. by CS): oxidized 95.5%, reduced 4.5%
     • 1:23:CYS, CA: 55.092 ppm, CB: 45.028 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:29:CYS, CA: 54.105 ppm, CB: 38.232 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:30:CYS, CA: 54.158 ppm, CB: 37.003 ppm
       • Redox_state (pred. by CS): oxidized
   • Peptide bond of PRO
     • 1:19:PRO, CB: 31.153 ppm, CG: 26.924 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:20:ILE, CD1: 14.0 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.0%, trans 81.4%, gauche- 14.5%
       • Rotameric_state (coordinates): unknown
     • 1:31:VAL, CG1: 20.221 ppm, CG2: 21.277 ppm
       • Rotameric_state (pred. by CS): gauche+ 53.1%, trans 28.9%, gauche- 18.1%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1