Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr50331_3.str

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 66, Sequence coverage: 98.5%

     --------10--------20--------30--------40--------50--------60------
     SAKELRCQCIKTYSKPFHPKFIKELRVIESGPHCANTEIIVKLSDGRELCLDPKENWVQRVVEKFL
      |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     .AKELRCQCIKTYSKPFHPKFIKELRVIESGPHCANTEIIVKLSDGRELCLDPKENWVQRVVEKFL
     

   • Total number of assignments
     • ¹H chemical shifts: 466
     • ¹³C chemical shifts: 213
     • ¹⁵N chemical shifts: 60
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         18	HIS	HE2	7.8
         33	HIS	HE2	8.02

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	433	394	91.0
         13C chemical shifts	318	213	67.0
         15N chemical shifts	71	60	84.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	130	127	97.7
         13C chemical shifts	132	65	49.2
         15N chemical shifts	62	60	96.8

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	303	267	88.1
         13C chemical shifts	186	148	79.6
         15N chemical shifts	9	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	36	35	97.2
         13C chemical shifts	36	31	86.1

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	29	2	6.9
         13C chemical shifts	28	0	0.0
         15N chemical shifts	1	0	0.0

   • Redox state of CYS
     • 1:7:CYS, CA: 56.311 ppm, CB: 39.376 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:9:CYS, CA: 55.199 ppm, CB: 43.305 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:34:CYS, CA: 57.725 ppm, CB: 41.995 ppm
       • Redox_state (pred. by CS): oxidized
     • 1:50:CYS, CA: 56.713 ppm, CB: 47.408 ppm
       • Redox_state (pred. by CS): oxidized
   • Peptide bond of PRO
     • 1:16:PRO, CB: 31.78 ppm, CG: 26.847 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:19:PRO, CB: 31.954 ppm, CG: 27.458 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:32:PRO, CB: 32.26 ppm, CG: 27.589 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:53:PRO, CB: 32.478 ppm, CG: 27.196 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:5:LEU, CD1: 25.406 ppm, CD2: 23.354 ppm
       • Rotameric_state (pred. by CS): gauche+ 29.5%, trans 70.5%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:10:ILE, CD1: 12.964 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.1%, trans 63.5%, gauche- 33.4%
       • Rotameric_state (coordinates): unknown
     • 1:22:ILE, CD1: 14.23 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.2%, trans 85.4%, gauche- 10.4%
       • Rotameric_state (coordinates): unknown
     • 1:25:LEU, CD1: 27.371 ppm, CD2: 26.41 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.4%, trans 59.6%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:27:VAL, CG1: 22.088 ppm, CG2: 21.041 ppm
       • Rotameric_state (pred. by CS): gauche+ 28.8%, trans 35.1%, gauche- 36.1%
       • Rotameric_state (coordinates): unknown
     • 1:28:ILE, CD1: 14.274 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.3%, trans 86.2%, gauche- 9.6%
       • Rotameric_state (coordinates): unknown
     • 1:39:ILE, CD1: 14.449 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.4%, trans 89.2%, gauche- 6.4%
       • Rotameric_state (coordinates): unknown
     • 1:40:ILE, CD1: 14.623 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.6%, trans 92.2%, gauche- 3.2%
       • Rotameric_state (coordinates): unknown
     • 1:41:VAL, CG1: 23.223 ppm, CG2: 20.386 ppm
       • Rotameric_state (pred. by CS): gauche+ 16.1%, trans 27.3%, gauche- 56.6%
       • Rotameric_state (coordinates): unknown
     • 1:43:LEU, CD1: 25.843 ppm, CD2: 23.529 ppm
       • Rotameric_state (pred. by CS): gauche+ 26.9%, trans 73.1%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:49:LEU, CD1: 25.799 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 42.9%, trans 57.1%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:51:LEU, CD1: 25.93 ppm, CD2: 23.18 ppm
       • Rotameric_state (pred. by CS): gauche+ 22.5%, trans 77.5%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:58:VAL, CG1: 22.11 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 25.2%, trans 36.7%, gauche- 38.1%
       • Rotameric_state (coordinates): unknown
     • 1:61:VAL, CG1: 24.096 ppm, CG2: 21.957 ppm
       • Rotameric_state (pred. by CS): gauche+ 12.4%, trans 51.4%, gauche- 36.2%
       • Rotameric_state (coordinates): unknown
     • 1:62:VAL, CG1: 23.878 ppm, CG2: 22.001 ppm
       • Rotameric_state (pred. by CS): gauche+ 13.7%, trans 52.1%, gauche- 34.2%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1
2. Saveframe: assigned_chemical_shifts_2
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 2, Chain length: 29, Sequence coverage: 100.0%

     --------10--------20---------
     MSNITDPQMWDFDDLNFTGMPPADEDYSP
     |||||||||||||||||||||||||||||
     MSNITDPQMWDFDDLNFTGMPPADEDYSP
     

   • Total number of assignments
     • ¹H chemical shifts: 154
     • ¹³C chemical shifts: 77
     • ¹⁵N chemical shifts: 25
   • Completeness of assignments
     • Entity_assemble_ID: 2
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	171	140	81.9
         13C chemical shifts	129	77	59.7
         15N chemical shifts	29	25	86.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	55	55	100.0
         13C chemical shifts	58	32	55.2
         15N chemical shifts	25	25	100.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	116	85	73.3
         13C chemical shifts	71	45	63.4
         15N chemical shifts	4	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	10	7	70.0
         13C chemical shifts	10	7	70.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	20	0	0.0
         13C chemical shifts	19	0	0.0
         15N chemical shifts	1	0	0.0

   • Peptide bond of PRO
     • 2:7:PRO, CB: 32.478 ppm, CG: 27.196 ppm
       • Peptide_bond (pred. by CS): trans
     • 2:21:PRO, CB: 32.478 ppm, CG: 27.196 ppm
       • Peptide_bond (pred. by CS): trans
     • 2:22:PRO, CB: 32.478 ppm, CG: 27.196 ppm
       • Peptide_bond (pred. by CS): trans
     • 2:29:PRO, CB: 31.78 ppm, CG: 26.847 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 2:4:ILE, CD1: 14.449 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.4%, trans 89.2%, gauche- 6.4%
       • Rotameric_state (coordinates): unknown
     • 2:15:LEU, CD1: 27.371 ppm, CD2: 26.41 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.4%, trans 59.6%, 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: 2