Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr19031_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: 89, Sequence coverage: 74.2%

     --------10--------20--------30--------40--------50--------60--------70--------80---------
     STEASARPLRVGSRVEVIGKGHRGTVAYVGATLFATGKWVGVILDEAKGKNDGTVQGRKYFTCDEGHGIFVRQSQIQVFEDGADTTSPE
               ||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||| |           
     ..........VGSRVEVIG.GHRGTVAYVGATLFATGKWVGVILDEAKGKNDGTVQGRKYFTCDEGHGIFVRQSQI.V           
     --------10--------20--------30--------40--------50--------60--------70--------           
     

   • Total number of assignments
     • ¹³C chemical shifts: 258
     • ¹⁵N chemical shifts: 65
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         39	TRP	CD2	127.18
         45	ASP	CG	179.84
         46	GLU	CD	184.41
         51	ASN	CG	175.52
         52	ASP	CG	182.07
         56	GLN	CD	180.72
         60	TYR	CG	130.83
         61	PHE	CG	138.16
         64	ASP	CG	180.15
         67	HIS	CG	132.17
         73	GLN	CD	179.55

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	381	247	64.8
         15N chemical shifts	99	65	65.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	178	126	70.8
         15N chemical shifts	87	65	74.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	203	121	59.6
         15N chemical shifts	12	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	49	36	73.5

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	37	5	13.5
         15N chemical shifts	1	0	0.0

   • Redox state of CYS
     • 1:63:CYS, CA: 56.27 ppm, CB: 31.93 ppm
       • Redox_state (pred. by CS): reduced
   • Tautomeric state of HIS
     • 1:67:HIS, CG: 132.17 ppm, CD2: 121.95 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 98.4%, tau-tautomer 1.3%, pi-tautomer 0.3%
       • Tautomeric_state (coordinates): unknown
   • Rotameric state of ILE , LEU, and VAL
     • 1:11:VAL, CG1: 22.66 ppm, CG2: 20.74 ppm
       • Rotameric_state (pred. by CS): gauche+ 22.1%, trans 32.1%, gauche- 45.9%
       • Rotameric_state (coordinates): unknown
     • 1:15:VAL, CG1: 23.39 ppm, CG2: 17.95 ppm
       • Rotameric_state (pred. by CS): gauche+ 7.1%, trans 6.1%, gauche- 86.8%
       • Rotameric_state (coordinates): unknown
     • 1:17:VAL, CG1: 21.97 ppm, CG2: 21.13 ppm
       • Rotameric_state (pred. by CS): gauche+ 30.3%, trans 35.9%, gauche- 33.8%
       • Rotameric_state (coordinates): unknown
     • 1:18:ILE, CD1: 13.91 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.9%, trans 79.9%, gauche- 16.2%
       • Rotameric_state (coordinates): unknown
     • 1:26:VAL, CG1: 24.56 ppm, CG2: 22.72 ppm
       • Rotameric_state (pred. by CS): gauche+ 9.7%, trans 63.5%, gauche- 26.7%
       • Rotameric_state (coordinates): unknown
     • 1:29:VAL, CG1: 21.77 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 28.9%, trans 35.9%, gauche- 35.2%
       • Rotameric_state (coordinates): unknown
     • 1:33:LEU, CD1: 26.78 ppm, CD2: 24.69 ppm
       • Rotameric_state (pred. by CS): gauche+ 29.1%, trans 70.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:40:VAL, CG1: 23.18 ppm, CG2: 20.8 ppm
       • Rotameric_state (pred. by CS): gauche+ 17.5%, trans 33.1%, gauche- 49.3%
       • Rotameric_state (coordinates): unknown
     • 1:42:VAL, CG1: 22.23 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 23.9%, trans 37.0%, gauche- 39.1%
       • Rotameric_state (coordinates): unknown
     • 1:43:ILE, CD1: 14.86 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:44:LEU, CD1: 22.42 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 66.6%, trans 33.4%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:55:VAL, CG1: 22.44 ppm, CG2: 21.67 ppm
       • Rotameric_state (pred. by CS): gauche+ 25.6%, trans 44.6%, gauche- 29.8%
       • Rotameric_state (coordinates): unknown
     • 1:69:ILE, CD1: 14.72 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.6%, trans 93.9%, gauche- 1.5%
       • Rotameric_state (coordinates): unknown
     • 1:71:VAL, CG1: 23.51 ppm, CG2: 18.74 ppm
       • Rotameric_state (pred. by CS): gauche+ 8.8%, trans 10.3%, gauche- 80.8%
       • Rotameric_state (coordinates): unknown
     • 1:78:VAL, CG1: 21.57 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 31.2%, trans 35.3%, gauche- 33.5%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1