Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr36187_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 103, Sequence coverage: 97.1%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     AGIPDGTTRRRRGTARPGSKAAKLREAAIKTLKRHNAAIKSSELQKEIEKESGLEIPNMTTFMQSLIKMYPEVKKPYRGQYILEGEIESAESANELEHHH
     ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     AGIPDGTTRRRRGTARPGSKAAKLREAAIKTLKRHNAAIKSSELQKEIEKESGLEIPNMTTFMQSLIKMYPEVKKPYRGQYILEGEIESAESANELEHHH
     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     
     ---
     HHH
        
        
        
     

   • Total number of assignments
     • ¹H chemical shifts: 697
     • ¹³C chemical shifts: 424
     • ¹⁵N chemical shifts: 98
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	640	599	93.6
         13C chemical shifts	464	424	91.4
         15N chemical shifts	112	98	87.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	208	200	96.2
         13C chemical shifts	206	183	88.8
         15N chemical shifts	98	92	93.9

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	432	399	92.4
         13C chemical shifts	258	241	93.4
         15N chemical shifts	14	6	42.9

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	51	49	96.1
         13C chemical shifts	51	49	96.1

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	31	20	64.5
         13C chemical shifts	31	19	61.3

   • Peptide bond of PRO
     • 1:4:PRO, CB: 32.066 ppm, CG: 27.396 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:17:PRO, CB: 31.953 ppm, CG: 27.379 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:57:PRO, CB: 32.097 ppm, CG: 27.381 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:71:PRO, CB: 31.559 ppm, CG: 27.105 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:76:PRO, CB: 31.698 ppm, CG: 27.057 ppm
       • Peptide_bond (pred. by CS): trans
   • Tautomeric state of HIS
     • 1:35:HIS, CG: None ppm, CD2: 120.833 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 86.4%, tau-tautomer 9.4%, pi-tautomer 4.1%
       • Tautomeric_state (coordinates): unknown
     • 1:98:HIS, CG: None ppm, CD2: 119.886 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 78.1%, tau-tautomer 20.5%, pi-tautomer 1.4%
       • Tautomeric_state (coordinates): unknown
   • Rotameric state of ILE , LEU, and VAL
     • 1:24:LEU, CD1: 24.185 ppm, CD2: 25.142 ppm
       • Rotameric_state (pred. by CS): gauche+ 59.6%, trans 40.4%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:29:ILE, CD1: 9.187 ppm
       • Rotameric_state (pred. by CS): gauche-
       • Rotameric_state (coordinates): unknown
     • 1:32:LEU, CD1: 24.226 ppm, CD2: 26.642 ppm
       • Rotameric_state (pred. by CS): gauche+ 74.2%, trans 25.8%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:39:ILE, CD1: 13.514 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.6%, trans 73.0%, gauche- 23.4%
       • Rotameric_state (coordinates): unknown
     • 1:44:LEU, CD1: 22.727 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 64.6%, trans 35.4%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:48:ILE, CD1: 15.361 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:54:LEU, CD1: 22.935 ppm, CD2: 26.839 ppm
       • Rotameric_state (pred. by CS): gauche+ 89.0%, trans 11.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:56:ILE, CD1: 14.037 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.1%, trans 82.1%, gauche- 13.9%
       • Rotameric_state (coordinates): unknown
     • 1:66:LEU, CD1: 25.011 ppm, CD2: 23.281 ppm
       • Rotameric_state (pred. by CS): gauche+ 32.7%, trans 67.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:67:ILE, CD1: 14.008 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.0%, trans 81.6%, gauche- 14.4%
       • Rotameric_state (coordinates): unknown
     • 1:73:VAL, CG1: 21.898 ppm, CG2: 22.383 ppm
       • Rotameric_state (pred. by CS): gauche+ 30.6%, trans 51.4%, gauche- 18.0%
       • Rotameric_state (coordinates): unknown
     • 1:82:ILE, CD1: 14.454 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.4%, trans 89.3%, gauche- 6.3%
       • Rotameric_state (coordinates): unknown
     • 1:83:LEU, CD1: 26.318 ppm, CD2: 25.352 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.3%, trans 59.7%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:87:ILE, CD1: 13.381 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.5%, trans 70.7%, gauche- 25.8%
       • Rotameric_state (coordinates): unknown
     • 1:96:LEU, CD1: 23.418 ppm, CD2: 24.784 ppm
       • Rotameric_state (pred. by CS): gauche+ 63.7%, trans 36.3%, 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