Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr4968_3.str

Assigned chemical shifts

1. Saveframe: BPTI_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 58, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------
     RPDFCLEPPYTGPCKARIIRYFYNAKAGLCQTFVYGGCRAKRNNFKSAEDCMRTCGGA
     ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     RPDFCLEPPYTGPCKARIIRYFYNAKAGLCQTFVYGGCRAKRNNFKSAEDCMRTCGGA
     

   • Total number of assignments
     • ¹H chemical shifts: 358
     • ¹³C chemical shifts: 119
     • ¹⁵N chemical shifts: 52
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	352	318	90.3
         13C chemical shifts	258	119	46.1
         15N chemical shifts	64	52	81.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	118	116	98.3
         13C chemical shifts	116	54	46.6
         15N chemical shifts	54	52	96.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	234	202	86.3
         13C chemical shifts	142	65	45.8
         15N chemical shifts	10	0	0.0

       • Methyl group atoms

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

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	36	32	88.9
         13C chemical shifts	36	31	86.1

   • Redox state of CYS
     • 1:5:CYS, CA: 58.22 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 42.8%, reduced 57.2%
     • 1:14:CYS, CA: 60.22 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 18.3%, reduced 81.7%
     • 1:30:CYS, CA: 58.22 ppm, CB: 49.72 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:38:CYS, CA: 55.72 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 70.4%, reduced 29.6%
     • 1:51:CYS, CA: 59.22 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 29.7%, reduced 70.3%
     • 1:55:CYS, CA: 54.72 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 77.2%, reduced 22.8%
   • Peptide bond of PRO
     • 1:9:PRO, CB: 30.22 ppm, CG: 26.22 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:6:LEU, CD1: 23.72 ppm, CD2: 25.22 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.0%, trans 35.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:18:ILE, CD1: 14.22 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.2%, trans 85.2%, gauche- 10.5%
       • Rotameric_state (coordinates): unknown
     • 1:19:ILE, CD1: 10.72 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.2%, trans 24.6%, gauche- 74.2%
       • Rotameric_state (coordinates): unknown
     • 1:29:LEU, CD1: 25.22 ppm, CD2: 25.22 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.0%, trans 50.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:34:VAL, CG1: 21.72 ppm, CG2: 22.72 ppm
       • Rotameric_state (pred. by CS): gauche+ 31.6%, trans 54.2%, gauche- 14.2%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1