Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr15818_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: 74, Sequence coverage: 90.5%

     --------10--------20--------30--------40--------50--------60--------70----
     MNQASVVANQLIPINTALTLVMMRSEVVTPVGIPAEDIPRLVSMQVNRAVPLGTTLMPDMVKGYAALEHHHHHH
      |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||      
     .NQASVVANQLIPINTALTLVMMRSEVVTPVGIPAEDIPRLVSMQVNRAVPLGTTLMPDMVKGYAALE      
     --------10--------20--------30--------40--------50--------60--------      
     

   • Total number of assignments
     • ¹³C chemical shifts: 219
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	332	219	66.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	148	67	45.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	184	152	82.6

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	60	54	90.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	16	0	0.0

   • Peptide bond of PRO
     • 1:13:PRO, CB: 32.5 ppm, CG: 27.4 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:30:PRO, CB: 34.7 ppm, CG: 25.4 ppm
       • Peptide_bond (pred. by CS): cis
     • 1:34:PRO, CB: 32.7 ppm, CG: 27.7 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:39:PRO, CB: 31.2 ppm, CG: 28.5 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:51:PRO, CB: 32.5 ppm, CG: 27.5 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:58:PRO, CB: 32.8 ppm, CG: 27.8 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:6:VAL, CG1: 23.0 ppm, CG2: 23.2 ppm
       • Rotameric_state (pred. by CS): gauche+ 18.4%, trans 66.7%, gauche- 14.9%
       • Rotameric_state (coordinates): unknown
     • 1:7:VAL, CG1: 22.5 ppm, CG2: 20.7 ppm
       • Rotameric_state (pred. by CS): gauche+ 23.6%, trans 31.4%, gauche- 45.0%
       • Rotameric_state (coordinates): unknown
     • 1:11:LEU, CD1: 22.1 ppm, CD2: 25.2 ppm
       • Rotameric_state (pred. by CS): gauche+ 81.0%, trans 19.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:12:ILE, CD1: 13.8 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.9%, trans 78.0%, gauche- 18.2%
       • Rotameric_state (coordinates): unknown
     • 1:14:ILE, CD1: 14.3 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.3%, trans 86.6%, gauche- 9.1%
       • Rotameric_state (coordinates): unknown
     • 1:18:LEU, CD1: 25.8 ppm, CD2: 25.8 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.0%, trans 50.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:20:LEU, CD1: 25.1 ppm, CD2: 23.8 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.0%, trans 63.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:21:VAL, CG1: 20.4 ppm, CG2: 20.4 ppm
       • Rotameric_state (pred. by CS): gauche+ 49.3%, trans 22.3%, gauche- 28.4%
       • Rotameric_state (coordinates): unknown
     • 1:27:VAL, CG1: 21.3 ppm, CG2: 20.8 ppm
       • Rotameric_state (pred. by CS): gauche+ 38.1%, trans 29.7%, gauche- 32.3%
       • Rotameric_state (coordinates): unknown
     • 1:28:VAL, CG1: 22.3 ppm, CG2: 17.7 ppm
       • Rotameric_state (pred. by CS): gauche+ 11.9%, trans 5.7%, gauche- 82.3%
       • Rotameric_state (coordinates): unknown
     • 1:31:VAL, CG1: 21.4 ppm, CG2: 19.9 ppm
       • Rotameric_state (pred. by CS): gauche+ 33.3%, trans 20.7%, gauche- 46.0%
       • Rotameric_state (coordinates): unknown
     • 1:33:ILE, CD1: 13.9 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.9%, trans 79.7%, gauche- 16.4%
       • Rotameric_state (coordinates): unknown
     • 1:38:ILE, CD1: 12.4 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.7%, trans 53.7%, gauche- 43.6%
       • Rotameric_state (coordinates): unknown
     • 1:41:LEU, CD1: 24.4 ppm, CD2: 25.0 ppm
       • Rotameric_state (pred. by CS): gauche+ 56.0%, trans 44.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:42:VAL, CG1: 23.1 ppm, CG2: 21.4 ppm
       • Rotameric_state (pred. by CS): gauche+ 19.2%, trans 42.0%, gauche- 38.7%
       • Rotameric_state (coordinates): unknown
     • 1:46:VAL, CG1: 22.4 ppm, CG2: 20.7 ppm
       • Rotameric_state (pred. by CS): gauche+ 24.6%, trans 31.2%, gauche- 44.1%
       • Rotameric_state (coordinates): unknown
     • 1:50:VAL, CG1: 22.4 ppm, CG2: 20.4 ppm
       • Rotameric_state (pred. by CS): gauche+ 23.7%, trans 27.4%, gauche- 48.9%
       • Rotameric_state (coordinates): unknown
     • 1:52:LEU, CD1: 25.2 ppm, CD2: 24.8 ppm
       • Rotameric_state (pred. by CS): gauche+ 46.0%, trans 54.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:56:LEU, CD1: 26.2 ppm, CD2: 25.3 ppm
       • Rotameric_state (pred. by CS): gauche+ 41.0%, trans 59.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:61:VAL, CG1: 21.3 ppm, CG2: 22.1 ppm
       • Rotameric_state (pred. by CS): gauche+ 38.1%, trans 44.4%, gauche- 17.5%
       • Rotameric_state (coordinates): unknown
     • 1:67:LEU, CD1: 24.8 ppm, CD2: 23.2 ppm
       • Rotameric_state (pred. by CS): gauche+ 34.0%, trans 66.0%, 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