Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr50108_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 61, Sequence coverage: 98.4%

     --------10--------20--------30--------40--------50--------60-
     GPLGSTEEDLEDAEDTVSAADPEFCHPLCQCPKCAPAQKRLAKVPASGLGVNVTSQDGSSW
      ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     .PLGSTEEDLEDAEDTVSAADPEFCHPLCQCPKCAPAQKRLAKVPASGLGVNVTSQDGSSW
     

   • Total number of assignments
     • ¹H chemical shifts: 359
     • ¹³C chemical shifts: 181
     • ¹⁵N chemical shifts: 58
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	329	307	93.3
         13C chemical shifts	247	181	73.3
         15N chemical shifts	61	58	95.1

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	121	117	96.7
         13C chemical shifts	122	59	48.4
         15N chemical shifts	55	53	96.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	208	190	91.3
         13C chemical shifts	125	122	97.6
         15N chemical shifts	6	5	83.3

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	28	26	92.9
         13C chemical shifts	28	28	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	13	13	100.0
         13C chemical shifts	12	10	83.3
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • 1:25:CYS, CA: 62.396 ppm, CB: 32.095 ppm
       • Redox_state (pred. by CS): oxidized 0.9%, reduced 99.1%
     • 1:29:CYS, CA: 62.699 ppm, CB: 31.717 ppm
       • Redox_state (pred. by CS): reduced
     • 1:34:CYS, CA: 62.433 ppm, CB: 32.361 ppm
       • Redox_state (pred. by CS): oxidized 1.2%, reduced 98.8%
   • Peptide bond of PRO
     • 1:2:PRO, CB: 32.343 ppm, CG: 27.114 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:22:PRO, CB: 32.048 ppm, CG: 27.27 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:27:PRO, CB: 32.391 ppm, CG: 27.972 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:32:PRO, CB: 32.169 ppm, CG: 28.167 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:36:PRO, CB: 31.387 ppm, CG: 28.172 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:45:PRO, CB: 32.169 ppm, CG: 27.426 ppm
       • Peptide_bond (pred. by CS): trans
   • Tautomeric state of HIS
     • 1:26:HIS, CG: None ppm, CD2: 120.12 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 81.5%, tau-tautomer 16.7%, pi-tautomer 1.8%
       • Tautomeric_state (coordinates): unknown
   • Rotameric state of ILE , LEU, and VAL
     • 1:3:LEU, CD1: 24.938 ppm, CD2: 23.511 ppm
       • Rotameric_state (pred. by CS): gauche+ 35.7%, trans 64.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:10:LEU, CD1: 25.0 ppm, CD2: 23.485 ppm
       • Rotameric_state (pred. by CS): gauche+ 34.8%, trans 65.2%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:17:VAL, CG1: 20.779 ppm, CG2: 21.266 ppm
       • Rotameric_state (pred. by CS): gauche+ 45.6%, trans 32.1%, gauche- 22.3%
       • Rotameric_state (coordinates): unknown
     • 1:28:LEU, CD1: 25.255 ppm, CD2: 22.769 ppm
       • Rotameric_state (pred. by CS): gauche+ 25.1%, trans 74.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:41:LEU, CD1: 25.095 ppm, CD2: 23.467 ppm
       • Rotameric_state (pred. by CS): gauche+ 33.7%, trans 66.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:44:VAL, CG1: 21.05 ppm, CG2: 20.41 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.3%, trans 24.8%, gauche- 35.0%
       • Rotameric_state (coordinates): unknown
     • 1:49:LEU, CD1: 24.934 ppm, CD2: 23.348 ppm
       • Rotameric_state (pred. by CS): gauche+ 34.1%, trans 65.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:51:VAL, CG1: 20.317 ppm, CG2: 21.09 ppm
       • Rotameric_state (pred. by CS): gauche+ 51.8%, trans 27.8%, gauche- 20.4%
       • Rotameric_state (coordinates): unknown
     • 1:53:VAL, CG1: 20.363 ppm, CG2: 21.277 ppm
       • Rotameric_state (pred. by CS): gauche+ 51.2%, trans 29.8%, gauche- 19.1%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1