Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr6998_3.str

Assigned chemical shifts

1. Saveframe: chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 19, Sequence coverage: 89.5%

     --------10---------
     CRKAGVGQSWKENXPLNVS
       |||||||||||||||||
     ..KAGVGQSWKENXPLNVS
     

   • Total number of assignments
     • ¹H chemical shifts: 98
     • ¹³C chemical shifts: 43
     • ¹⁵N chemical shifts: 20
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	114	76	66.7
         13C chemical shifts	78	43	55.1
         15N chemical shifts	23	20	87.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	39	33	84.6
         13C chemical shifts	37	15	40.5
         15N chemical shifts	18	16	88.9

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	75	43	57.3
         13C chemical shifts	41	28	68.3
         15N chemical shifts	5	4	80.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	7	6	85.7
         13C chemical shifts	7	6	85.7

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	6	1	16.7
         13C chemical shifts	5	0	0.0
         15N chemical shifts	1	1	100.0

   • Peptide bond of PRO
     • 1:15:PRO, CB: 32.2 ppm, CG: 27.5 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:6:VAL, CG1: 20.2 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 49.0%, trans 29.1%, gauche- 21.9%
       • Rotameric_state (coordinates): unknown
     • 1:16:LEU, CD1: 24.8 ppm, CD2: 24.8 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.0%, trans 50.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:18:VAL, CG1: 21.0 ppm, CG2: 21.2 ppm
       • Rotameric_state (pred. by CS): gauche+ 42.6%, trans 32.7%, gauche- 24.7%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1