Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr30633_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 92, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90--
     GAHMMQARREELLAKKARLAEIKRQRELRAQQAAGRSITPSELVSPTPSRANSRREIESLIDSILSSSAGANSPRRGSRPNSVISTGELSTD
     ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     GAHMMQARREELLAKKARLAEIKRQRELRAQQAAGRSITPSELVSPTPSRANSRREIESLIDSILSSSAGANSPRRGSRPNSVISTGELSTD
     

   • Total number of assignments
     • ¹H chemical shifts: 625
     • ¹³C chemical shifts: 390
     • ¹⁵N chemical shifts: 94
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         6	GLN	CD	180.261
         25	GLN	CD	179.87
         31	GLN	CD	180.127
         32	GLN	CD	180.127
         52	ASN	CG	176.996
         72	ASN	CG	177.25
         81	ASN	CG	177.032

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	540	527	97.6
         13C chemical shifts	384	383	99.7
         15N chemical shifts	107	94	87.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	184	183	99.5
         13C chemical shifts	184	183	99.5
         15N chemical shifts	87	86	98.9

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	356	344	96.6
         13C chemical shifts	200	200	100.0
         15N chemical shifts	20	8	40.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	49	49	100.0
         13C chemical shifts	49	49	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	2	2	100.0
         13C chemical shifts	2	2	100.0

   • Peptide bond of PRO
     • 1:40:PRO, CB: 32.141 ppm, CG: 27.369 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:46:PRO, CB: 32.111 ppm, CG: 27.239 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:48:PRO, CB: 32.145 ppm, CG: 27.331 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:74:PRO, CB: 32.055 ppm, CG: 27.22 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:80:PRO, CB: 32.05 ppm, CG: 27.213 ppm
       • Peptide_bond (pred. by CS): trans
   • Tautomeric state of HIS
     • 1:3:HIS, CG: None ppm, CD2: 119.763 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 75.9%, tau-tautomer 22.8%, pi-tautomer 1.2%
       • Tautomeric_state (coordinates): unknown
   • Rotameric state of ILE , LEU, and VAL
     • 1:12:LEU, CD1: 23.263 ppm, CD2: 24.736 ppm
       • Rotameric_state (pred. by CS): gauche+ 64.7%, trans 35.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:13:LEU, CD1: 23.444 ppm, CD2: 24.79 ppm
       • Rotameric_state (pred. by CS): gauche+ 63.5%, trans 36.5%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:19:LEU, CD1: 23.398 ppm, CD2: 24.87 ppm
       • Rotameric_state (pred. by CS): gauche+ 64.7%, trans 35.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:22:ILE, CD1: 13.277 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.4%, trans 68.9%, gauche- 27.7%
       • Rotameric_state (coordinates): unknown
     • 1:28:LEU, CD1: 23.2 ppm, CD2: 24.881 ppm
       • Rotameric_state (pred. by CS): gauche+ 66.8%, trans 33.2%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:38:ILE, CD1: 12.888 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.1%, trans 62.2%, gauche- 34.8%
       • Rotameric_state (coordinates): unknown
     • 1:43:LEU, CD1: 23.336 ppm, CD2: 24.865 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.3%, trans 34.7%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:44:VAL, CG1: 20.939 ppm, CG2: 20.615 ppm
       • Rotameric_state (pred. by CS): gauche+ 42.4%, trans 26.4%, gauche- 31.2%
       • Rotameric_state (coordinates): unknown
     • 1:57:ILE, CD1: 13.137 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.3%, trans 66.5%, gauche- 30.2%
       • Rotameric_state (coordinates): unknown
     • 1:60:LEU, CD1: 23.334 ppm, CD2: 24.766 ppm
       • Rotameric_state (pred. by CS): gauche+ 64.3%, trans 35.7%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:61:ILE, CD1: 12.851 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.0%, trans 61.5%, gauche- 35.4%
       • Rotameric_state (coordinates): unknown
     • 1:64:ILE, CD1: 12.91 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.1%, trans 62.5%, gauche- 34.4%
       • Rotameric_state (coordinates): unknown
     • 1:65:LEU, CD1: 23.24 ppm, CD2: 24.812 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.7%, trans 34.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:83:VAL, CG1: 21.119 ppm, CG2: 20.284 ppm
       • Rotameric_state (pred. by CS): gauche+ 38.9%, trans 23.7%, gauche- 37.4%
       • Rotameric_state (coordinates): unknown
     • 1:84:ILE, CD1: 12.828 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.0%, trans 61.1%, gauche- 35.9%
       • Rotameric_state (coordinates): unknown
     • 1:89:LEU, CD1: 23.317 ppm, CD2: 24.855 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.4%, trans 34.6%, 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