Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr30727_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 67, Sequence coverage: 98.5%

     --------10--------20--------30--------40--------50--------60-------
     KEGYLVDYHTGCKYTCAKLGDNDYCVRECRLRYYQSAHGYCYAFACWCTHLYEQAVVWPLPNKRCKX
     |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
     KEGYLVDYHTGCKYTCAKLGDNDYCVRECRLRYYQSAHGYCYAFACWCTHLYEQAVVWPLPNKRCK 
     --------10--------20--------30--------40--------50--------60------ 
     

   • Total number of assignments
     • ¹H chemical shifts: 459
     • ¹³C chemical shifts: 241
     • 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)
         4	TYR	CZ	157.6
         8	TYR	CG	130.62
         8	TYR	CZ	157.4
         9	HIS	CG	131.9
         13	LYS	HZ1	7.554
         13	LYS	HZ2	7.554
         13	LYS	HZ3	7.554
         14	TYR	CG	132.33
         14	TYR	CZ	157.4
         24	TYR	CG	130.02
         24	TYR	CZ	157.3
         33	TYR	CG	130.87
         33	TYR	CZ	158.3
         34	TYR	CG	130.9
         34	TYR	CZ	157.3
         38	HIS	CG	135.8
         40	TYR	CG	129.32
         40	TYR	CZ	157.4
         42	TYR	CG	128.8
         42	TYR	CZ	157.1
         47	TRP	CG	108.9
         47	TRP	CD2	129.4
         47	TRP	CE2	138.6
         50	HIS	CG	133.3
         52	TYR	CG	129.47
         52	TYR	CZ	157.5
         53	GLU	CD	183.17
         54	GLN	CD	180.83
         58	TRP	CG	108.7
         58	TRP	CD2	130.2
         58	TRP	CE2	138.3
         66	LYS	HZ1	7.109
         66	LYS	HZ2	7.428
         66	LYS	HZ3	7.428
         66	LYS	NZ	107.99

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	409	401	98.0
         13C chemical shifts	309	213	68.9
         15N chemical shifts	75	64	85.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	134	131	97.8
         13C chemical shifts	132	61	46.2
         15N chemical shifts	65	60	92.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	275	270	98.2
         13C chemical shifts	177	152	85.9
         15N chemical shifts	10	4	40.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	26	26	100.0
         13C chemical shifts	26	26	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	59	58	98.3
         13C chemical shifts	57	39	68.4
         15N chemical shifts	2	2	100.0

   • Redox state of CYS
     • 1:12:CYS, CA: 60.8 ppm, CB: 44.32 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:16:CYS, CA: 53.84 ppm, CB: 47.05 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:25:CYS, CA: 54.57 ppm, CB: 32.4 ppm
       • Redox_state (pred. by CS): oxidized 51.9%, reduced 48.1%
     • 1:29:CYS, CA: 59.59 ppm, CB: 39.11 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:41:CYS, CA: 56.02 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 67.9%, reduced 32.1%
     • 1:46:CYS, CA: 54.3 ppm, CB: 34.66 ppm
       • Redox_state (pred. by CS): oxidized 97.6%, reduced 2.4%
     • 1:48:CYS, CA: 51.6 ppm, CB: 38.99 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:65:CYS, CA: 59.19 ppm, CB: 42.1 ppm
       • Redox_state (pred. by CS): oxidized
   • Peptide bond of PRO
     • 1:59:PRO, CB: 33.03 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 55.2%, trans 44.8%
     • 1:61:PRO, CB: 31.7 ppm, CG: 27.78 ppm
       • Peptide_bond (pred. by CS): trans
   • Tautomeric state of HIS
     • 1:9:HIS, CG: 131.9 ppm, CD2: 136.6 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): pi-tautomer
       • Tautomeric_state (coordinates): unknown
     • 1:38:HIS, CG: 135.8 ppm, CD2: 118.46 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): tau-tautomer
       • Tautomeric_state (coordinates): unknown
     • 1:50:HIS, CG: 133.3 ppm, CD2: 119.8 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 18.0%, tau-tautomer 82.0%, pi-tautomer 0.0%
       • Tautomeric_state (coordinates): unknown
   • Rotameric state of ILE , LEU, and VAL
     • 1:5:LEU, CD1: 25.95 ppm, CD2: 25.18 ppm
       • Rotameric_state (pred. by CS): gauche+ 42.3%, trans 57.7%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:6:VAL, CG1: 18.55 ppm, CG2: 21.04 ppm
       • Rotameric_state (pred. by CS): gauche+ 73.5%, trans 16.9%, gauche- 9.6%
       • Rotameric_state (coordinates): unknown
     • 1:19:LEU, CD1: 21.81 ppm, CD2: 24.78 ppm
       • Rotameric_state (pred. by CS): gauche+ 79.7%, trans 20.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:26:VAL, CG1: 20.48 ppm, CG2: 23.74 ppm
       • Rotameric_state (pred. by CS): gauche+ 41.0%, trans 53.8%, gauche- 5.2%
       • Rotameric_state (coordinates): unknown
     • 1:31:LEU, CD1: 24.67 ppm, CD2: 23.72 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.5%, trans 59.5%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:51:LEU, CD1: 24.4 ppm, CD2: 22.55 ppm
       • Rotameric_state (pred. by CS): gauche+ 31.5%, trans 68.5%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:56:VAL, CG1: 21.47 ppm, CG2: 21.92 ppm
       • Rotameric_state (pred. by CS): gauche+ 36.4%, trans 43.4%, gauche- 20.3%
       • Rotameric_state (coordinates): unknown
     • 1:57:VAL, CG1: 20.8 ppm, CG2: 18.08 ppm
       • Rotameric_state (pred. by CS): gauche+ 28.7%, trans 7.7%, gauche- 63.6%
       • Rotameric_state (coordinates): unknown
     • 1:60:LEU, CD1: 23.43 ppm, CD2: 26.53 ppm
       • Rotameric_state (pred. by CS): gauche+ 81.0%, trans 19.0%, 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