Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr34434_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: 234
     • ¹³C chemical shifts: 107
     • ¹⁵N chemical shifts: 37
   • 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	6.364
         10	ARG	HH22	6.186
         10	ARG	NH2	71.384
         17	ARG	HH21	6.259
         17	ARG	HH22	6.129
         17	ARG	NH2	69.422

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	227	212	93.4
         13C chemical shifts	161	107	66.5
         15N chemical shifts	41	35	85.4

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	70	66	94.3
         13C chemical shifts	70	30	42.9
         15N chemical shifts	32	30	93.8

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	157	146	93.0
         13C chemical shifts	91	77	84.6
         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	8	88.9

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	26	22	84.6
         13C chemical shifts	25	14	56.0
         15N chemical shifts	1	1	100.0

   • Peptide bond of PRO
     • 1:4:PRO, CB: 29.739 ppm, CG: 27.369 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:5:PRO, CB: 32.01 ppm, CG: 27.753 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:33:PRO, CB: 31.458 ppm, CG: 25.464 ppm
       • Peptide_bond (pred. by CS): cis 0.5%, trans 99.5%
   • Tautomeric state of HIS
     • 1:23:HIS, CG: None ppm, CD2: 120.417 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 84.5%, tau-tautomer 13.0%, pi-tautomer 2.5%
       • Tautomeric_state (coordinates): unknown
   • Rotameric state of ILE , LEU, and VAL
     • 1:3:LEU, CD1: 26.301 ppm, CD2: 23.753 ppm
       • Rotameric_state (pred. by CS): gauche+ 24.5%, trans 75.5%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:18:VAL, CG1: 22.579 ppm, CG2: 21.606 ppm
       • Rotameric_state (pred. by CS): gauche+ 24.2%, trans 44.1%, gauche- 31.7%
       • Rotameric_state (coordinates): unknown
     • 1:24:ILE, CD1: 12.157 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.4%, trans 49.5%, gauche- 48.1%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1