Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr17728_3.str

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 50, Sequence coverage: 96.0%

     --------10--------20--------30--------40--------50
     AEGDDPAKAAFDSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
     |||||||||||||||||||||||||||||||||||||||| |||||| ||
     AEGDDPAKAAFDSLQASATEYIGYAWAMVVVIVGATIGIK.FKKFTS.AS
     

   • Total number of assignments
     • ¹³C chemical shifts: 206
     • ¹⁵N chemical shifts: 39
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         5	ASP	CG	180.1
         6	PRO	N	138.8
         12	ASP	CG	178.7
         20	GLU	CD	183.3
         21	TYR	CG	129.7
         21	TYR	CZ	158.5
         24	TYR	CG	129.4
         24	TYR	CZ	157.6
         26	TRP	CG	114.1
         26	TRP	CD2	129.2
         26	TRP	CE2	139.9
         42	PHE	CG	138.4
         45	PHE	CG	141.3

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	225	194	86.2
         15N chemical shifts	51	38	74.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	100	91	91.0
         15N chemical shifts	49	38	77.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	125	103	82.4
         15N chemical shifts	2	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	34	28	82.4

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	28	19	67.9
         15N chemical shifts	1	0	0.0

   • Peptide bond of PRO
     • 1:6:PRO, CB: 31.6 ppm, CG: 26.6 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:14:LEU, CD1: 23.5 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 59.3%, trans 40.7%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:22:ILE, CD1: 15.5 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:30:VAL, CG1: 24.1 ppm, CG2: 21.9 ppm
       • Rotameric_state (pred. by CS): gauche+ 12.3%, trans 50.4%, gauche- 37.2%
       • Rotameric_state (coordinates): unknown
     • 1:31:VAL, CG1: 22.8 ppm, CG2: 21.3 ppm
       • Rotameric_state (pred. by CS): gauche+ 21.8%, trans 40.2%, gauche- 38.0%
       • Rotameric_state (coordinates): unknown
     • 1:32:ILE, CD1: 13.7 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.8%, trans 76.2%, gauche- 20.0%
       • Rotameric_state (coordinates): unknown
     • 1:33:VAL, CG1: 25.0 ppm, CG2: 22.3 ppm
       • Rotameric_state (pred. by CS): gauche+ 8.0%, trans 56.5%, gauche- 35.5%
       • Rotameric_state (coordinates): unknown
     • 1:37:ILE, CD1: 8.4 ppm
       • Rotameric_state (pred. by CS): gauche-
       • Rotameric_state (coordinates): unknown
     • 1:39:ILE, CD1: 12.4 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.7%, trans 53.7%, gauche- 43.6%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1