Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr30720_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 47, Sequence coverage: 100.0%

     --------10--------20--------30--------40-------
     KTCENLADTYKGPCFTTGSCDDHCKNKEHLRSGRCRDDFRCWCTKNC
     |||||||||||||||||||||||||||||||||||||||||||||||
     KTCENLADTYKGPCFTTGSCDDHCKNKEHLRSGRCRDDFRCWCTKNC
     

   • Total number of assignments
     • ¹H chemical shifts: 293
     • ¹³C chemical shifts: 118
     • ¹⁵N chemical shifts: 25
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         1	LYS	HZ1	7.56
         1	LYS	HZ2	7.56
         1	LYS	HZ3	7.56
         11	LYS	HZ1	7.476
         11	LYS	HZ2	7.476
         11	LYS	HZ3	7.476
         45	LYS	HZ1	7.62
         45	LYS	HZ2	7.62
         45	LYS	HZ3	7.62

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	277	264	95.3
         13C chemical shifts	199	118	59.3
         15N chemical shifts	54	25	46.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	96	95	99.0
         13C chemical shifts	94	47	50.0
         15N chemical shifts	46	24	52.2

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	181	169	93.4
         13C chemical shifts	105	71	67.6
         15N chemical shifts	8	1	12.5

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	10	10	100.0
         13C chemical shifts	10	10	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	24	18	75.0
         13C chemical shifts	23	0	0.0
         15N chemical shifts	1	0	0.0

   • Redox state of CYS
     • 1:3:CYS, CA: 58.011 ppm, CB: 40.305 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:14:CYS, CA: 56.39 ppm, CB: 33.422 ppm
       • Redox_state (pred. by CS): oxidized 71.6%, reduced 28.4%
     • 1:20:CYS, CA: 56.85 ppm, CB: 36.565 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:24:CYS, CA: 59.458 ppm, CB: 37.829 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:35:CYS, CA: 52.049 ppm, CB: 36.146 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:41:CYS, CA: 54.037 ppm, CB: 35.46 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:43:CYS, CA: 51.489 ppm, CB: 39.269 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:47:CYS, CA: 56.304 ppm, CB: 43.408 ppm
       • Redox_state (pred. by CS): oxidized
   • Peptide bond of PRO
     • 1:13:PRO, CB: 31.706 ppm, CG: 27.656 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:6:LEU, CD1: 24.647 ppm, CD2: 24.237 ppm
       • Rotameric_state (pred. by CS): gauche+ 45.9%, trans 54.1%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:30:LEU, CD1: 22.44 ppm, CD2: 26.401 ppm
       • Rotameric_state (pred. by CS): gauche+ 89.6%, trans 10.4%, 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