Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr5572_3.str

Assigned chemical shifts

1. Saveframe: shift_set_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 90, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90
     DGSCTNTNSQLSANSKCEKSTLTNCYVDKSEVYGTTCTGSRFDGVTITTSTSTGSRISGPGCKISTCIITGGVPAPSAACKISGCTFSAN
     ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     DGSCTNTNSQLSANSKCEKSTLTNCYVDKSEVYGTTCTGSRFDGVTITTSTSTGSRISGPGCKISTCIITGGVPAPSAACKISGCTFSAN
     

   • Total number of assignments
     • ¹H chemical shifts: 495
     • ¹³C chemical shifts: 226
     • ¹⁵N chemical shifts: 93
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	458	423	92.4
         13C chemical shifts	353	226	64.0
         15N chemical shifts	95	93	97.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	187	187	100.0
         13C chemical shifts	180	90	50.0
         15N chemical shifts	87	87	100.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	271	236	87.1
         13C chemical shifts	173	136	78.6
         15N chemical shifts	8	6	75.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	44	36	81.8
         13C chemical shifts	44	34	77.3

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	18	9	50.0
         13C chemical shifts	18	0	0.0

   • Redox state of CYS
     • 1:4:CYS, CA: 56.17 ppm, CB: 30.7 ppm
       • Redox_state (pred. by CS): reduced
     • 1:17:CYS, CA: 55.76 ppm, CB: 44.58 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:25:CYS, CA: 55.52 ppm, CB: 49.41 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:37:CYS, CA: 60.95 ppm, CB: 38.91 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:62:CYS, CA: 55.22 ppm, CB: 37.78 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:67:CYS, CA: 55.67 ppm, CB: 25.7 ppm
       • Redox_state (pred. by CS): reduced
     • 1:80:CYS, CA: 55.74 ppm, CB: 38.18 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:85:CYS, CA: 55.56 ppm, CB: 48.0 ppm
       • Redox_state (pred. by CS): oxidized
   • Peptide bond of PRO
     • 1:60:PRO, CB: 34.6 ppm, CG: 25.27 ppm
       • Peptide_bond (pred. by CS): cis
     • 1:74:PRO, CB: 27.66 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): trans
     • 1:76:PRO, CB: 31.22 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 3.6%, trans 96.4%
   • Rotameric state of ILE , LEU, and VAL
     • 1:11:LEU, CD1: 24.98 ppm, CD2: 26.56 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.8%, trans 34.2%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:27:VAL, CG1: 20.87 ppm, CG2: 23.01 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.2%, trans 50.6%, gauche- 9.2%
       • Rotameric_state (coordinates): unknown
     • 1:32:VAL, CG1: 21.42 ppm, CG2: 20.92 ppm
       • Rotameric_state (pred. by CS): gauche+ 36.8%, trans 31.5%, gauche- 31.8%
       • Rotameric_state (coordinates): unknown
     • 1:45:VAL, CG1: 21.64 ppm, CG2: 21.84 ppm
       • Rotameric_state (pred. by CS): gauche+ 34.4%, trans 43.4%, gauche- 22.2%
       • Rotameric_state (coordinates): unknown
     • 1:47:ILE, CD1: 13.31 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.4%, trans 69.5%, gauche- 27.1%
       • Rotameric_state (coordinates): unknown
     • 1:57:ILE, CD1: 20.34 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:64:ILE, CD1: 16.36 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:73:VAL, CG1: 20.6 ppm, CG2: 18.15 ppm
       • Rotameric_state (pred. by CS): gauche+ 31.9%, trans 7.9%, gauche- 60.2%
       • Rotameric_state (coordinates): unknown
     • 1:82:ILE, CD1: 14.44 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.4%, trans 89.1%, gauche- 6.5%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1