Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr34506_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
     SNKGAIIGLMVGGVVIATVIVITLVMLKKK
     ||||||||||||||||||||||||||||||
     SNKGAIIGLMVGGVVIATVIVITLVMLKKK
     

   • Total number of assignments
     • ¹H chemical shifts: 249
     • ¹³C chemical shifts: 110
   • 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	7.795
         18	THR	HG1	5.537
         23	THR	HG1	5.672
         30	LYS	HZ1	7.272
         30	LYS	HZ2	7.272
         30	LYS	HZ3	7.272

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	176	175	99.4
         13C chemical shifts	140	110	78.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	64	63	98.4
         13C chemical shifts	60	30	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	112	112	100.0
         13C chemical shifts	80	80	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	34	34	100.0
         13C chemical shifts	34	34	100.0

       • Aromatic group atoms

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

   • Rotameric state of ILE , LEU, and VAL
     • 1:6:ILE, CD1: 11.149 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.6%, trans 32.0%, gauche- 66.4%
       • Rotameric_state (coordinates): unknown
     • 1:7:ILE, CD1: 11.055 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.5%, trans 30.4%, gauche- 68.1%
       • Rotameric_state (coordinates): unknown
     • 1:9:LEU, CD1: 23.493 ppm, CD2: 21.911 ppm
       • Rotameric_state (pred. by CS): gauche+ 34.2%, trans 65.8%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:11:VAL, CG1: 21.024 ppm, CG2: 19.734 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.5%, trans 18.5%, gauche- 44.0%
       • Rotameric_state (coordinates): unknown
     • 1:14:VAL, CG1: 19.842 ppm, CG2: 21.049 ppm
       • Rotameric_state (pred. by CS): gauche+ 58.1%, trans 24.6%, gauche- 17.3%
       • Rotameric_state (coordinates): unknown
     • 1:15:VAL, CG1: 19.493 ppm, CG2: 21.353 ppm
       • Rotameric_state (pred. by CS): gauche+ 62.4%, trans 24.7%, gauche- 12.9%
       • Rotameric_state (coordinates): unknown
     • 1:16:ILE, CD1: 10.863 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.3%, trans 27.1%, gauche- 71.6%
       • Rotameric_state (coordinates): unknown
     • 1:19:VAL, CG1: 21.049 ppm, CG2: 19.839 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.7%, trans 19.4%, gauche- 42.8%
       • Rotameric_state (coordinates): unknown
     • 1:20:ILE, CD1: 10.842 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.3%, trans 26.7%, gauche- 72.0%
       • Rotameric_state (coordinates): unknown
     • 1:21:VAL, CG1: 21.848 ppm, CG2: 19.842 ppm
       • Rotameric_state (pred. by CS): gauche+ 27.5%, trans 20.7%, gauche- 51.9%
       • Rotameric_state (coordinates): unknown
     • 1:22:ILE, CD1: 11.159 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.6%, trans 32.2%, gauche- 66.2%
       • Rotameric_state (coordinates): unknown
     • 1:24:LEU, CD1: 23.929 ppm, CD2: 21.505 ppm
       • Rotameric_state (pred. by CS): gauche+ 25.8%, trans 74.2%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:25:VAL, CG1: 20.023 ppm, CG2: 21.353 ppm
       • Rotameric_state (pred. by CS): gauche+ 55.7%, trans 28.2%, gauche- 16.1%
       • Rotameric_state (coordinates): unknown
     • 1:27:LEU, CD1: 23.867 ppm, CD2: 21.583 ppm
       • Rotameric_state (pred. by CS): gauche+ 27.2%, trans 72.8%, 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