Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr50190_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 148, Sequence coverage: 98.0%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     MKDGFILKKKKIPKNIFRIGNKEMSYSDDLNSLIQSQYVSYVVILDPNGAIYWTNNENWQVNGSEVLRQWMGSAPSITVAGTKFSSFRNEPGVSFVGRNM
       |||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     ..DGFILKKKKIPKNIFRIGNKEMSY.DDLNSLIQSQYVSYVVILDPNGAIYWTNNENWQVNGSEVLRQWMGSAPSITVAGTKFSSFRNEPGVSFVGRNM
     
     -------110-------120-------130-------140--------
     AGGGLIILQKAPNGYVFLSWTSHEFLTTSGLPPLNIHAEIAMMAAKFQ
     ||||||||||||||||||||||||||||||||||||||||||||||||
     AGGGLIILQKAPNGYVFLSWTSHEFLTTSGLPPLNIHAEIAMMAAKFQ
     

   • Total number of assignments
     • ¹H chemical shifts: 664
     • ¹³C chemical shifts: 352
     • ¹⁵N chemical shifts: 130
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	915	556	60.8
         13C chemical shifts	684	352	51.5
         15N chemical shifts	167	130	77.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	302	265	87.7
         13C chemical shifts	296	140	47.3
         15N chemical shifts	141	126	89.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	613	291	47.5
         13C chemical shifts	388	212	54.6
         15N chemical shifts	26	4	15.4

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	85	54	63.5
         13C chemical shifts	85	65	76.5

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	88	37	42.0
         13C chemical shifts	84	0	0.0
         15N chemical shifts	4	4	100.0

   • Peptide bond of PRO
     • 1:13:PRO, CB: 29.298 ppm, CG: 24.497 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:47:PRO, CB: 29.487 ppm, CG: 24.951 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:75:PRO, CB: 29.14 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): trans
     • 1:91:PRO, CB: 29.308 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): trans
     • 1:112:PRO, CB: 29.269 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): trans
     • 1:133:PRO, CB: 30.194 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 0.8%, trans 99.2%
   • Rotameric state of ILE , LEU, and VAL
     • 1:6:ILE, CD1: 10.112 ppm
       • Rotameric_state (pred. by CS): gauche+ 0.7%, trans 14.1%, gauche- 85.2%
       • Rotameric_state (coordinates): unknown
     • 1:7:LEU, CD1: 21.126 ppm, CD2: 24.322 ppm
       • Rotameric_state (pred. by CS): gauche+ 82.0%, trans 18.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:12:ILE, CD1: 10.187 ppm
       • Rotameric_state (pred. by CS): gauche+ 0.8%, trans 15.4%, gauche- 83.9%
       • Rotameric_state (coordinates): unknown
     • 1:19:ILE, CD1: 9.951 ppm
       • Rotameric_state (pred. by CS): gauche+ 0.6%, trans 11.3%, gauche- 88.2%
       • Rotameric_state (coordinates): unknown
     • 1:30:LEU, CD1: 22.915 ppm, CD2: 20.797 ppm
       • Rotameric_state (pred. by CS): gauche+ 28.8%, trans 71.2%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:33:LEU, CD1: 21.964 ppm, CD2: 21.215 ppm
       • Rotameric_state (pred. by CS): gauche+ 42.5%, trans 57.5%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:34:ILE, CD1: 10.908 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.4%, trans 27.9%, gauche- 70.8%
       • Rotameric_state (coordinates): unknown
     • 1:39:VAL, CG1: 16.743 ppm, CG2: 19.88 ppm
       • Rotameric_state (pred. by CS): gauche+ 87.7%, trans 6.0%, gauche- 6.3%
       • Rotameric_state (coordinates): unknown
     • 1:42:VAL, CG1: 18.22 ppm, CG2: 19.534 ppm
       • Rotameric_state (pred. by CS): gauche+ 74.7%, trans 9.3%, gauche- 16.1%
       • Rotameric_state (coordinates): unknown
     • 1:43:VAL, CG1: 20.205 ppm, CG2: 20.205 ppm
       • Rotameric_state (pred. by CS): gauche+ 51.4%, trans 19.9%, gauche- 28.7%
       • Rotameric_state (coordinates): unknown
     • 1:44:ILE, CD1: 11.396 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.8%, trans 36.3%, gauche- 61.9%
       • Rotameric_state (coordinates): unknown
     • 1:45:LEU, CD1: 22.6 ppm, CD2: 22.078 ppm
       • Rotameric_state (pred. by CS): gauche+ 44.8%, trans 55.2%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:51:ILE, CD1: 9.495 ppm
       • Rotameric_state (pred. by CS): gauche+ 0.2%, trans 3.4%, gauche- 96.5%
       • Rotameric_state (coordinates): unknown
     • 1:66:VAL, CG1: 18.903 ppm, CG2: 20.937 ppm
       • Rotameric_state (pred. by CS): gauche+ 69.7%, trans 18.3%, gauche- 12.0%
       • Rotameric_state (coordinates): unknown
     • 1:67:LEU, CD1: 23.133 ppm, CD2: 20.119 ppm
       • Rotameric_state (pred. by CS): gauche+ 19.9%, trans 80.1%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:77:ILE, CD1: 8.444 ppm
       • Rotameric_state (pred. by CS): gauche-
       • Rotameric_state (coordinates): unknown
     • 1:79:VAL, CG1: 19.381 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 59.9%, trans 24.2%, gauche- 15.9%
       • Rotameric_state (coordinates): unknown
     • 1:93:VAL, CG1: 18.079 ppm, CG2: 18.101 ppm
       • Rotameric_state (pred. by CS): gauche+ 68.4%, trans 5.1%, gauche- 26.4%
       • Rotameric_state (coordinates): unknown
     • 1:96:VAL, CG1: 18.006 ppm, CG2: 18.934 ppm
       • Rotameric_state (pred. by CS): gauche+ 74.5%, trans 6.9%, gauche- 18.6%
       • Rotameric_state (coordinates): unknown
     • 1:105:LEU, CD1: 24.117 ppm, CD2: 22.903 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.9%, trans 62.1%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:106:ILE, CD1: 11.427 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.8%, trans 36.9%, gauche- 61.3%
       • Rotameric_state (coordinates): unknown
     • 1:108:LEU, CD1: 21.556 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 71.9%, trans 28.1%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:118:LEU, CD1: 20.854 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 75.8%, trans 24.2%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:126:LEU, CD1: 23.319 ppm, CD2: 20.127 ppm
       • Rotameric_state (pred. by CS): gauche+ 18.1%, trans 81.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:134:LEU, CD1: 20.118 ppm, CD2: 22.017 ppm
       • Rotameric_state (pred. by CS): gauche+ 69.0%, trans 31.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:136:ILE, CD1: 10.863 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.3%, trans 27.1%, gauche- 71.6%
       • Rotameric_state (coordinates): unknown
     • 1:140:ILE, CD1: 9.133 ppm
       • Rotameric_state (pred. by CS): gauche-
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1