Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr34508_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
     SNKGAIIGLMVGPVVIATVIVITLVMLKKK
     ||||||||||||||||||||||||||||||
     SNKGAIIGLMVGPVVIATVIVITLVMLKKK
     

   • Total number of assignments
     • ¹H chemical shifts: 223
     • ¹³C chemical shifts: 103
   • 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	7.766
         23	THR	HG1	5.683

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	180	157	87.2
         13C chemical shifts	143	103	72.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	62	60	96.8
         13C chemical shifts	60	30	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	118	97	82.2
         13C chemical shifts	83	73	88.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	34	32	94.1
         13C chemical shifts	34	32	94.1

       • Aromatic group atoms

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

   • Peptide bond of PRO
     • 1:13:PRO, CB: 31.226 ppm, CG: 27.16 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:6:ILE, CD1: 11.28 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.7%, trans 34.3%, gauche- 64.0%
       • Rotameric_state (coordinates): unknown
     • 1:7:ILE, CD1: 11.1 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.5%, trans 31.2%, gauche- 67.3%
       • Rotameric_state (coordinates): unknown
     • 1:9:LEU, CD1: 23.541 ppm, CD2: 21.751 ppm
       • Rotameric_state (pred. by CS): gauche+ 32.1%, trans 67.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:11:VAL, CG1: 19.502 ppm, CG2: 21.818 ppm
       • Rotameric_state (pred. by CS): gauche+ 61.6%, trans 28.2%, gauche- 10.3%
       • Rotameric_state (coordinates): unknown
     • 1:14:VAL, CG1: 21.114 ppm, CG2: 19.842 ppm
       • Rotameric_state (pred. by CS): gauche+ 36.9%, trans 19.6%, gauche- 43.5%
       • Rotameric_state (coordinates): unknown
     • 1:15:VAL, CG1: 20.001 ppm, CG2: 21.114 ppm
       • Rotameric_state (pred. by CS): gauche+ 56.0%, trans 26.1%, gauche- 17.9%
       • Rotameric_state (coordinates): unknown
     • 1:16:ILE, CD1: 10.631 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.1%, trans 23.1%, gauche- 75.8%
       • Rotameric_state (coordinates): unknown
     • 1:19:VAL, CG1: 21.648 ppm, CG2: 20.001 ppm
       • Rotameric_state (pred. by CS): gauche+ 30.7%, trans 22.0%, gauche- 47.3%
       • Rotameric_state (coordinates): unknown
     • 1:20:ILE, CD1: 11.616 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.0%, trans 40.1%, gauche- 57.9%
       • Rotameric_state (coordinates): unknown
     • 1:21:VAL, CG1: 21.818 ppm, CG2: 19.842 ppm
       • Rotameric_state (pred. by CS): gauche+ 27.8%, trans 20.6%, gauche- 51.5%
       • Rotameric_state (coordinates): unknown
     • 1:22:ILE, CD1: 10.631 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.1%, trans 23.1%, gauche- 75.8%
       • Rotameric_state (coordinates): unknown
     • 1:24:LEU, CD1: 23.906 ppm, CD2: 21.521 ppm
       • Rotameric_state (pred. by CS): gauche+ 26.2%, trans 73.8%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:25:VAL, CG1: 21.337 ppm, CG2: 19.498 ppm
       • Rotameric_state (pred. by CS): gauche+ 31.9%, trans 17.0%, gauche- 51.1%
       • Rotameric_state (coordinates): unknown
     • 1:27:LEU, CD1: 23.906 ppm, CD2: 21.602 ppm
       • Rotameric_state (pred. by CS): gauche+ 27.0%, trans 73.0%, 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