Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr30729_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 14, Sequence coverage: 100.0%

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     GRXTKSIPPIXFPD
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     GRXTKSIPPIXFPD
     

   • Total number of assignments
     • ¹H chemical shifts: 96
     • ¹³C chemical shifts: 45
     • ¹⁵N chemical shifts: 9
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Comp_ID in statistics

         Comp_index_ID	Comp_ID
         3	RVJ
         11	2AG

       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         5	LYS	HZ1	7.511
         5	LYS	HZ2	7.511
         5	LYS	HZ3	7.511

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	78	74	94.9
         13C chemical shifts	58	41	70.7
         15N chemical shifts	10	7	70.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	21	95.5
         13C chemical shifts	24	12	50.0
         15N chemical shifts	9	6	66.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	56	53	94.6
         13C chemical shifts	34	29	85.3
         15N chemical shifts	1	1	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	5	5	100.0
         13C chemical shifts	5	5	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	5	2	40.0
         13C chemical shifts	5	0	0.0

   • Peptide bond of PRO
     • 1:8:PRO, CB: 32.998 ppm, CG: 24.721 ppm
       • Peptide_bond (pred. by CS): cis
     • 1:9:PRO, CB: 31.902 ppm, CG: 27.541 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:13:PRO, CB: 33.168 ppm, CG: 27.658 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:7:ILE, CD1: 12.871 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.1%, trans 61.9%, gauche- 35.1%
       • Rotameric_state (coordinates): unknown
     • 1:10:ILE, CD1: 12.745 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.9%, trans 59.7%, gauche- 37.4%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1