Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr34507_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 30, Sequence coverage: 100.0%

     --------10--------20--------30
     SNKGAIIGLMVGLVVIATVIVITLVMLKKK
     ||||||||||||||||||||||||||||||
     SNKGAIIGLMVGLVVIATVIVITLVMLKKK
     

   • Total number of assignments
     • ¹H chemical shifts: 218
     • ¹³C chemical shifts: 98
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         1	SER	HG	7.789
         18	THR	HG1	5.644
         23	THR	HG1	5.674

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	180	145	80.6
         13C chemical shifts	144	98	68.1

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	63	61	96.8
         13C chemical shifts	60	29	48.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	117	84	71.8
         13C chemical shifts	84	69	82.1

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	36	35	97.2
         13C chemical shifts	36	35	97.2

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

   • Rotameric state of ILE , LEU, and VAL
     • 1:6:ILE, CD1: 11.224 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.6%, trans 33.3%, gauche- 65.0%
       • Rotameric_state (coordinates): unknown
     • 1:7:ILE, CD1: 11.178 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.6%, trans 32.5%, gauche- 65.9%
       • Rotameric_state (coordinates): unknown
     • 1:9:LEU, CD1: 23.036 ppm, CD2: 22.605 ppm
       • Rotameric_state (pred. by CS): gauche+ 45.7%, trans 54.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:11:VAL, CG1: 20.967 ppm, CG2: 19.763 ppm
       • Rotameric_state (pred. by CS): gauche+ 38.5%, trans 18.6%, gauche- 42.9%
       • Rotameric_state (coordinates): unknown
     • 1:13:LEU, CD1: 21.695 ppm, CD2: 23.657 ppm
       • Rotameric_state (pred. by CS): gauche+ 69.6%, trans 30.4%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:14:VAL, CG1: 21.352 ppm, CG2: 19.885 ppm
       • Rotameric_state (pred. by CS): gauche+ 33.9%, trans 20.4%, gauche- 45.7%
       • Rotameric_state (coordinates): unknown
     • 1:15:VAL, CG1: 19.565 ppm, CG2: 21.337 ppm
       • Rotameric_state (pred. by CS): gauche+ 61.6%, trans 25.0%, gauche- 13.4%
       • Rotameric_state (coordinates): unknown
     • 1:16:ILE, CD1: 11.153 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.6%, trans 32.1%, gauche- 66.3%
       • Rotameric_state (coordinates): unknown
     • 1:19:VAL, CG1: 21.337 ppm, CG2: 19.835 ppm
       • Rotameric_state (pred. by CS): gauche+ 33.8%, trans 19.9%, gauche- 46.2%
       • Rotameric_state (coordinates): unknown
     • 1:20:ILE, CD1: 11.547 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.9%, trans 38.9%, gauche- 59.1%
       • Rotameric_state (coordinates): unknown
     • 1:21:VAL, CG1: 21.858 ppm, CG2: 19.885 ppm
       • Rotameric_state (pred. by CS): gauche+ 27.6%, trans 21.1%, gauche- 51.3%
       • Rotameric_state (coordinates): unknown
     • 1:22:ILE, CD1: 11.729 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.1%, trans 42.1%, gauche- 55.8%
       • Rotameric_state (coordinates): unknown
     • 1:24:LEU, CD1: 23.912 ppm, CD2: 21.513 ppm
       • Rotameric_state (pred. by CS): gauche+ 26.0%, trans 74.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:25:VAL, CG1: 21.635 ppm, CG2: 20.007 ppm
       • Rotameric_state (pred. by CS): gauche+ 30.9%, trans 22.1%, gauche- 47.0%
       • Rotameric_state (coordinates): unknown
     • 1:27:LEU, CD1: 23.875 ppm, CD2: 21.616 ppm
       • Rotameric_state (pred. by CS): gauche+ 27.4%, trans 72.6%, 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