Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr16709_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: 96.9%

     --------10--------20--------30--
     XXPAXXXXWTCIXAGVXVXASLCPXXKCXSRC
     |||||||||||||||||||||||||||| |||
     XXPAXXXXWTCIXAGVXVXASLCPXXKC.SRC
     

   • Total number of assignments
     • ¹³C chemical shifts: 84
     • ¹H chemical shifts: 170
   • 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)
         27	LYS	HZ1	7.813
         27	LYS	HZ2	7.813
         27	LYS	HZ3	7.813

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	121	82	67.8
         1H chemical shifts	150	134	89.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	58	22	37.9
         1H chemical shifts	54	52	96.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	63	60	95.2
         1H chemical shifts	96	82	85.4

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	22	21	95.5
         1H chemical shifts	22	19	86.4

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	5	5	100.0
         1H chemical shifts	6	6	100.0

   • Redox state of CYS
     • 1:11:CYS, CA: 57.844 ppm, CB: 32.19 ppm
       • Redox_state (pred. by CS): oxidized 17.1%, reduced 82.9%
     • 1:23:CYS, CA: 58.289 ppm, CB: 29.621 ppm
       • Redox_state (pred. by CS): reduced
     • 1:28:CYS, CA: 53.448 ppm, CB: 33.091 ppm
       • Redox_state (pred. by CS): oxidized 80.3%, reduced 19.7%
     • 1:32:CYS, CA: 59.68 ppm, CB: 36.982 ppm
       • Redox_state (pred. by CS): oxidized
   • Peptide bond of PRO
     • 1:3:PRO, CB: 24.549 ppm, CG: 29.446 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:24:PRO, CB: 28.987 ppm, CG: 25.178 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:12:ILE, CD1: 9.322 ppm
       • Rotameric_state (pred. by CS): gauche+ 0.0%, trans 0.4%, gauche- 99.6%
       • Rotameric_state (coordinates): unknown
     • 1:16:VAL, CG1: 19.313 ppm, CG2: 18.09 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.3%, trans 6.7%, gauche- 43.0%
       • Rotameric_state (coordinates): unknown
     • 1:18:VAL, CG1: 19.532 ppm, CG2: 18.475 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.4%, trans 8.4%, gauche- 41.3%
       • Rotameric_state (coordinates): unknown
     • 1:22:LEU, CD1: 22.478 ppm, CD2: 20.221 ppm
       • Rotameric_state (pred. by CS): gauche+ 27.4%, trans 72.6%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1