Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr34510_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
     SNKGAIIGLMVGGVVIATVTVITLVMLKKK
     ||||||||||||||||||||||||||||||
     SNKGAIIGLMVGGVVIATVTVITLVMLKKK
     

   • Total number of assignments
     • ¹H chemical shifts: 216
     • ¹³C chemical shifts: 94
   • 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	7.781
         18	THR	HG1	5.43
         20	THR	HG1	5.449
         23	THR	HG1	5.47
         30	LYS	HZ1	7.259
         30	LYS	HZ2	7.259
         30	LYS	HZ3	7.259

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	173	151	87.3
         13C chemical shifts	138	94	68.1

       • 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	109	88	80.7
         13C chemical shifts	78	64	82.1

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	33	29	87.9
         13C chemical shifts	33	27	81.8

       • Aromatic group atoms

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

   • Rotameric state of ILE , LEU, and VAL
     • 1:6:ILE, CD1: 11.145 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.6%, trans 32.0%, gauche- 66.5%
       • Rotameric_state (coordinates): unknown
     • 1:7:ILE, CD1: 10.907 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.4%, trans 27.8%, gauche- 70.8%
       • Rotameric_state (coordinates): unknown
     • 1:11:VAL, CG1: 21.104 ppm, CG2: 19.674 ppm
       • Rotameric_state (pred. by CS): gauche+ 36.1%, trans 18.1%, gauche- 45.8%
       • Rotameric_state (coordinates): unknown
     • 1:14:VAL, CG1: 21.16 ppm, CG2: 19.831 ppm
       • Rotameric_state (pred. by CS): gauche+ 36.2%, trans 19.6%, gauche- 44.2%
       • Rotameric_state (coordinates): unknown
     • 1:15:VAL, CG1: 21.104 ppm, CG2: 19.97 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.7%, trans 20.7%, gauche- 41.6%
       • Rotameric_state (coordinates): unknown
     • 1:16:ILE, CD1: 11.622 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.0%, trans 40.2%, gauche- 57.8%
       • Rotameric_state (coordinates): unknown
     • 1:19:VAL, CG1: 21.627 ppm, CG2: 19.674 ppm
       • Rotameric_state (pred. by CS): gauche+ 29.3%, trans 18.8%, gauche- 51.9%
       • Rotameric_state (coordinates): unknown
     • 1:21:VAL, CG1: 21.644 ppm, CG2: 19.831 ppm
       • Rotameric_state (pred. by CS): gauche+ 29.9%, trans 20.3%, gauche- 49.8%
       • Rotameric_state (coordinates): unknown
     • 1:22:ILE, CD1: 11.622 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.0%, trans 40.2%, gauche- 57.8%
       • Rotameric_state (coordinates): unknown
     • 1:24:LEU, CD1: 23.825 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 57.1%, trans 42.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:25:VAL, CG1: 21.188 ppm, CG2: 19.992 ppm
       • Rotameric_state (pred. by CS): gauche+ 36.6%, trans 21.1%, gauche- 42.3%
       • Rotameric_state (coordinates): unknown
     • 1:27:LEU, CD1: 23.825 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 57.1%, trans 42.9%, 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