Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr34433_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 35, Sequence coverage: 97.1%

     --------10--------20--------30-----
     SKLPPGWEKRMSRNSGRVYYFNHITNASQFERPSG
      ||||||||||||||||||||||||||||||||||
     .KLPPGWEKRMSRNSGRVYYFNHITNASQFERPSG
     

   • Total number of assignments
     • ¹H chemical shifts: 229
     • ¹³C chemical shifts: 103
     • ¹⁵N chemical shifts: 36
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         10	ARG	HH21	6.711
         10	ARG	HH22	6.537
         17	ARG	HH21	6.342
         17	ARG	HH22	6.124
         17	ARG	NH2	69.436
         25	THR	HG1	5.1

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	227	206	90.7
         13C chemical shifts	161	103	64.0
         15N chemical shifts	41	35	85.4

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	70	65	92.9
         13C chemical shifts	70	27	38.6
         15N chemical shifts	32	30	93.8

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	157	141	89.8
         13C chemical shifts	91	76	83.5
         15N chemical shifts	9	5	55.6

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	9	9	100.0
         13C chemical shifts	9	9	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	26	21	80.8
         13C chemical shifts	25	13	52.0
         15N chemical shifts	1	1	100.0

   • Peptide bond of PRO
     • 1:4:PRO, CB: 29.732 ppm, CG: 27.376 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:5:PRO, CB: 31.99 ppm, CG: 27.741 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:33:PRO, CB: 31.369 ppm, CG: 25.576 ppm
       • Peptide_bond (pred. by CS): cis 0.2%, trans 99.8%
   • Tautomeric state of HIS
     • 1:23:HIS, CG: None ppm, CD2: 120.257 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 83.1%, tau-tautomer 14.8%, pi-tautomer 2.1%
       • Tautomeric_state (coordinates): unknown
   • Rotameric state of ILE , LEU, and VAL
     • 1:3:LEU, CD1: 26.346 ppm, CD2: 23.808 ppm
       • Rotameric_state (pred. by CS): gauche+ 24.6%, trans 75.4%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:18:VAL, CG1: 22.61 ppm, CG2: 21.523 ppm
       • Rotameric_state (pred. by CS): gauche+ 23.8%, trans 43.0%, gauche- 33.2%
       • Rotameric_state (coordinates): unknown
     • 1:24:ILE, CD1: 12.15 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.4%, trans 49.4%, gauche- 48.2%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1