Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr34432_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: 100.0%

     --------10--------20--------30-----
     SKLPPGWEKRMSRNSGRVYYFNHITNASQFERPSG
     |||||||||||||||||||||||||||||||||||
     SKLPPGWEKRMSRNSGRVYYFNHITNASQFERPSG
     

   • Total number of assignments
     • ¹H chemical shifts: 230
     • ¹³C chemical shifts: 109
     • ¹⁵N chemical shifts: 35
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         17	ARG	HH21	6.357
         17	ARG	HH22	6.133
         17	ARG	NH2	69.934
         25	THR	HG1	5.104

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	227	211	93.0
         13C chemical shifts	161	109	67.7
         15N chemical shifts	41	34	82.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	70	67	95.7
         13C chemical shifts	70	32	45.7
         15N chemical shifts	32	29	90.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	157	144	91.7
         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	8	88.9
         13C chemical shifts	9	8	88.9

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	26	25	96.2
         13C chemical shifts	25	16	64.0
         15N chemical shifts	1	1	100.0

   • Peptide bond of PRO
     • 1:4:PRO, CB: 29.919 ppm, CG: 27.543 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:5:PRO, CB: 32.17 ppm, CG: 27.899 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:33:PRO, CB: 31.457 ppm, CG: 25.752 ppm
       • Peptide_bond (pred. by CS): cis 0.1%, trans 99.9%
   • Tautomeric state of HIS
     • 1:23:HIS, CG: None ppm, CD2: 120.564 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 85.5%, tau-tautomer 11.6%, pi-tautomer 3.0%
       • Tautomeric_state (coordinates): unknown
   • Rotameric state of ILE , LEU, and VAL
     • 1:3:LEU, CD1: 26.598 ppm, CD2: 24.031 ppm
       • Rotameric_state (pred. by CS): gauche+ 24.3%, trans 75.7%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:18:VAL, CG1: 21.687 ppm, CG2: 22.494 ppm
       • Rotameric_state (pred. by CS): gauche+ 32.6%, trans 51.4%, gauche- 16.0%
       • Rotameric_state (coordinates): unknown
     • 1:24:ILE, CD1: 12.28 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.5%, trans 51.6%, gauche- 45.8%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1