Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr16707_3.str

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 32, Sequence coverage: 100.0%

     --------10--------20--------30--
     XIXLXXCAILXKPLGNNGYLCXVXKECMPSCN
     ||||||||||||||||||||||||||||||||
     XIXLXXCAILXKPLGNNGYLCXVXKECMPSCN
     

   • Total number of assignments
     • ¹H chemical shifts: 212
     • ¹³C chemical shifts: 99
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Comp_ID in statistics

         Comp_index_ID	Comp_ID
         1	2KT

       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         12	LYS	HZ1	7.705
         12	LYS	HZ2	7.705
         12	LYS	HZ3	7.705
         25	LYS	HZ1	7.653
         25	LYS	HZ2	7.653
         25	LYS	HZ3	7.653

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	174	165	94.8
         13C chemical shifts	128	97	75.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	60	60	100.0
         13C chemical shifts	58	29	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	114	105	92.1
         13C chemical shifts	70	68	97.1

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	21	20	95.2
         13C chemical shifts	21	21	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	4	100.0
         13C chemical shifts	4	2	50.0

   • Redox state of CYS
     • 1:7:CYS, CA: 55.603 ppm, CB: 29.85 ppm
       • Redox_state (pred. by CS): reduced
     • 1:21:CYS, CA: 53.757 ppm, CB: 32.767 ppm
       • Redox_state (pred. by CS): oxidized 69.8%, reduced 30.2%
     • 1:27:CYS, CA: 54.814 ppm, CB: 38.462 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:31:CYS, CA: 55.329 ppm, CB: 31.679 ppm
       • Redox_state (pred. by CS): reduced
   • Peptide bond of PRO
     • 1:13:PRO, CB: 28.866 ppm, CG: 24.943 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:29:PRO, CB: 29.202 ppm, CG: 24.548 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:2:ILE, CD1: 9.712 ppm
       • Rotameric_state (pred. by CS): gauche+ 0.4%, trans 7.1%, gauche- 92.5%
       • Rotameric_state (coordinates): unknown
     • 1:4:LEU, CD1: 20.482 ppm, CD2: 21.991 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.1%, trans 34.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:9:ILE, CD1: 10.279 ppm
       • Rotameric_state (pred. by CS): gauche+ 0.8%, trans 17.0%, gauche- 82.2%
       • Rotameric_state (coordinates): unknown
     • 1:10:LEU, CD1: 18.638 ppm, CD2: 20.278 ppm
       • Rotameric_state (pred. by CS): gauche+ 66.4%, trans 33.6%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:14:LEU, CD1: 22.252 ppm, CD2: 20.273 ppm
       • Rotameric_state (pred. by CS): gauche+ 30.2%, trans 69.8%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:20:LEU, CD1: 20.563 ppm, CD2: 22.029 ppm
       • Rotameric_state (pred. by CS): gauche+ 64.7%, trans 35.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:23:VAL, CG1: 22.252 ppm, CG2: 17.898 ppm
       • Rotameric_state (pred. by CS): gauche+ 13.2%, trans 6.6%, gauche- 80.2%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1