Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr6455_3.str

Assigned chemical shifts

1. Saveframe: chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 46, Sequence coverage: 100.0%

     --------10--------20--------30--------40------
     TTCCPSIVARSNFNVCRLPGTPEALCATYTGCIIIPGATCPGDYAN
     ||||||||||||||||||||||||||||||||||||||||||||||
     TTCCPSIVARSNFNVCRLPGTPEALCATYTGCIIIPGATCPGDYAN
     

   • Total number of assignments
     • ¹³C chemical shifts: 168
     • ¹H chemical shifts: 272
     • ¹⁵N chemical shifts: 43
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         10	ARG	HH11	6.65

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	190	168	88.4
         1H chemical shifts	241	217	90.0
         15N chemical shifts	46	43	93.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	92	88	95.7
         1H chemical shifts	91	90	98.9
         15N chemical shifts	41	40	97.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	98	80	81.6
         1H chemical shifts	150	127	84.7
         15N chemical shifts	5	3	60.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	27	24	88.9
         1H chemical shifts	27	27	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	13	0	0.0
         1H chemical shifts	13	4	30.8

   • Redox state of CYS
     • 1:3:CYS, CA: 54.402 ppm, CB: 42.105 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:4:CYS, CA: 54.071 ppm, CB: 45.5 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:16:CYS, CA: 59.4 ppm, CB: 38.578 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:26:CYS, CA: 57.269 ppm, CB: 38.542 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:32:CYS, CA: 59.117 ppm, CB: 48.493 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:40:CYS, CA: 54.309 ppm, CB: 40.826 ppm
       • Redox_state (pred. by CS): oxidized
   • Peptide bond of PRO
     • 1:5:PRO, CB: 32.257 ppm, CG: 27.16 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:19:PRO, CB: 32.006 ppm, CG: 28.124 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:22:PRO, CB: 33.32 ppm, CG: 28.259 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:36:PRO, CB: 32.218 ppm, CG: 27.726 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:41:PRO, CB: 32.72 ppm, CG: 28.051 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:7:ILE, CD1: 14.224 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.2%, trans 85.3%, gauche- 10.5%
       • Rotameric_state (coordinates): unknown
     • 1:8:VAL, CG1: 23.438 ppm, CG2: 21.606 ppm
       • Rotameric_state (pred. by CS): gauche+ 16.7%, trans 45.5%, gauche- 37.8%
       • Rotameric_state (coordinates): unknown
     • 1:15:VAL, CG1: 23.956 ppm, CG2: 22.254 ppm
       • Rotameric_state (pred. by CS): gauche+ 13.2%, trans 56.1%, gauche- 30.7%
       • Rotameric_state (coordinates): unknown
     • 1:25:LEU, CD1: 24.802 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 50.1%, trans 49.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:33:ILE, CD1: 13.363 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.5%, trans 70.4%, gauche- 26.1%
       • Rotameric_state (coordinates): unknown
     • 1:34:ILE, CD1: 14.173 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.2%, trans 84.4%, gauche- 11.4%
       • Rotameric_state (coordinates): unknown
     • 1:35:ILE, CD1: 15.0 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1