Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr4561_3.str

Assigned chemical shifts

1. Saveframe: shift_set_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 33, Sequence coverage: 100.0%

     --------10--------20--------30---
     GDCLPHLKRCKADNDCCGKKCKRRGTNAEKRCR
     |||||||||||||||||||||||||||||||||
     GDCLPHLKRCKADNDCCGKKCKRRGTNAEKRCR
     

   • Total number of assignments
     • ¹H chemical shifts: 236
     • ¹³C chemical shifts: 101
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         8	LYS	HZ1	7.65
         8	LYS	HZ2	7.65
         8	LYS	HZ3	7.65
         11	LYS	HZ1	7.53
         11	LYS	HZ2	7.53
         11	LYS	HZ3	7.53
         19	LYS	HZ1	7.54
         19	LYS	HZ2	7.54
         19	LYS	HZ3	7.54
         20	LYS	HZ1	7.54
         20	LYS	HZ2	7.54
         20	LYS	HZ3	7.54
         22	LYS	HZ1	7.52
         22	LYS	HZ2	7.52
         22	LYS	HZ3	7.52
         30	LYS	HZ1	7.55
         30	LYS	HZ2	7.55
         30	LYS	HZ3	7.55

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	205	204	99.5
         13C chemical shifts	136	101	74.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	68	67	98.5
         13C chemical shifts	66	33	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	137	137	100.0
         13C chemical shifts	70	68	97.1

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	7	7	100.0
         13C chemical shifts	7	7	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	2	2	100.0
         13C chemical shifts	2	0	0.0

   • Redox state of CYS
     • 1:3:CYS, CA: 52.51 ppm, CB: 41.72 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:10:CYS, CA: 53.17 ppm, CB: 48.78 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:16:CYS, CA: 54.7 ppm, CB: 39.88 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:17:CYS, CA: 57.52 ppm, CB: 38.19 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:21:CYS, CA: 55.35 ppm, CB: 39.41 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:32:CYS, CA: 54.13 ppm, CB: 37.08 ppm
       • Redox_state (pred. by CS): oxidized
   • Peptide bond of PRO
     • 1:5:PRO, CB: 33.73 ppm, CG: 26.87 ppm
       • Peptide_bond (pred. by CS): cis 28.0%, trans 72.0%
   • Rotameric state of ILE , LEU, and VAL
     • 1:4:LEU, CD1: 22.61 ppm, CD2: 26.4 ppm
       • Rotameric_state (pred. by CS): gauche+ 87.9%, trans 12.1%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:7:LEU, CD1: 22.35 ppm, CD2: 25.0 ppm
       • Rotameric_state (pred. by CS): gauche+ 76.5%, trans 23.5%, 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